RESEARCH Revista Mexicana de Fı́sica 67 (1) 114–122 JANUARY-FEBRUARY 2021

The first principle calculations of structural, magneto-electronic,

elastic, mechanical, and thermoelectric properties of half-metallic
double perovskite oxide Sr2 TiCoO6
L. F. Blahaa , A. Maafaa , H. Rozalea,∗ , A. Chaheda , M.A.H. Bouklia and A. Sayadeb
a
Condensed Matter and sustainable development Laboratory (LMCDD),
University of Sidi Bel-Abbes, Sidi Bel-Abbes 22000, Algeria.
*e-mail: hrozale@yahoo.fr; hrozale@univ-sba.dz
b
Univ. Artois, CNRS, Centrale Lille, ENSCL, Univ. Lille,
UMR 8181-UCCS-Unité de Catalyse et Chimie du Solide, F-59000 Lille, France
Received 23 July 2020; accepted 20 October 2020

The structural, elastic, mechanical, magneto-electronic, and thermoelectric properties of Sr2 TiCoO6 double perovskite oxide have been
studied within the framework of density functional theory. The FP-LAPW method within the (GGA) and (mBJ) approximations is chosen
in the computational approach. This alloy crystallizes in a cubic structure with the ferromagnetic phase. The computed lattice constant was
found to agree with the available experimental results. This compound shows the half-metallic ferromagnetic properties. A value of 1 µB is
found for the total magnetic moment with an important contribution from Co atoms. The elastic parameters reveal that Sr2TiCoO6 as being
super hard and brittle. We calculated the thermoelectric properties of Sr2 TiCoO6 using the Boltzmann transport equations within the DFT
in a temperature range from 100 to 1000 K. The transport parameters like Seebeck coefficient, electrical thermal conductivity, the electrical
conductivity, and the power factor, have been put together to establish their thermoelectric response. Our findings clearly demonstrate an
improvement in the power factor with increasing temperature.

Keywords: Density functional theory; double perovskite oxide; half-metallic; ferromagnetic; elastic and mechanical properties; transport
properties.

PACS: 31.15.E-; 72.25-b; 75.30.C; 75.50.Dd; 87.19.rd; 51.35.+a; 52.25.Fi

DOI: https://doi.org/10.31349/RevMexFis.67.114

1. Introduction (transition/non-transition metals) depending on their charge

and the ion size [12].
The large energy consumption, contamination, and decreased Due to their remarkable properties such as half-
energy sources are a major problem for the world energy cri- metallicity, ferromagnetism, and high thermopower, the
sis [1]. Similarly, the harmful emissions caused by fossil transition-metal-based double perovskites have received con-
fuels also present a serious threat to our ecological balance. siderable attention in various technologically important
In order to resolve these issues, scientists are seeking newly fields, applied and fundamental areas of material science
affordable, effective, and environmentally friendly alterna- [13,14]. Another significant factor in the application of
tives to energy resources like wind biofuels, photovoltaics, organic-inorganic hybrid perovskites in solar thermoelectric
and thermoelectric energy conversion devices [2]. Thermo- generators is the conversion of sunlight to electricity [14,15].
electric devices based on the Seebeck effect are responsible Acharya et al. [16] have evaluated Sr2 TiCoO6 based dou-
for transforming waste heat into usable electrical energy thus ble perovskites modified by aliovalent substitution of Bi+3 in
minimizing energy waste. These devices are consequently Sr-site for high-temperature thermoelectric applications. Fur-
proving to be relatively economical and are a source of re- ther, Saxena et al. [17] have reported the synthesis and ther-
newable energy [3-6]. moelectric properties of Sr2 TiCoO6 and Sr2 TiMoO6 dou-
Materials such as perovskites have gained a great deal ble perovskites experimentally. They have also confirmed
of attention due to their multifunctional character [7] and the cubic structure with F m3̄m (225) space group in these
have therefore been a major subject of interest. Perovskites ceramics with a lattice constant of 7.35 A◦ . Sudha et al.
with ABO3 structure have been extensively studied for their have investigated the effect of calcium doping on the struc-
physical and chemical properties [8-11], by either doping ture and thermoelectric properties of Sr2 TiCoO6 (STC) dou-
or simply duplicating the lattice sizes resulting in the cre- ble perovskites. It has been found to possess a cubic crys-
ation of a double perovskite. Such systems can be more ef- tal structure with a P m3̄m space group as confirmed by Ri-
ficient when filling the cation’s site. Double perovskites are etveld refinement of XRD data with a lattice constant of about
a very recent class of materials with a general A2 BB’O6 for- 3.896 A◦ [18].
mula where A site is occupied by a rare-earth or alkaline- Nevertheless, to the best of our knowledge, no detailed
earth metal, B and B’sites are occupied by different cations studies on the recently synthesized Cubic Sr2 TiCoO6 double
 THE FIRST PRINCIPLE CALCULATIONS OF STRUCTURAL, MAGNETO-ELECTRONIC, ELASTIC, MECHANICAL, . . . 115

perovskites have been investigated in the literature using ab-

initio calculations.
This research was carried out to investigate the structural,
magneto-electronic, and elastic properties of Sr2 TiCoO6 in
its cubic structure from the first principles of DFT calcula-
tions, which are followed by the transport properties using
semi-classical Boltzmann theory.

2. Computational details
The first principles-based spin-polarized full potential lin-
early augmented plane wave method (SP-FPLAPW) [19]
as implemented in the Wien2k code [20] has been used
to calculate highly precise ground state properties of the
present material. Two different approximation methods, gen-
eralized gradient approximation (GGA) [21] and modified
Becke-Johnson (mBJ) [22] were employed for the exchange-
correlation potential. The basis set inside each muffin-tin F IGURE 1. Crystal structure of double perovskite Sr2 TiCoO6 .
sphere is split into core and valence states. The core states are
treated within the spherical part of the potential and are as-
signed to have spherically symmetric charge density confined
within the muffin-tin spheres. The cut-off parameter RM T
Kmax in the basis set is chosen to be 7 [23] where KMax is
the plane wave cut-off and RMT is the smallest muffin-tin ra-
dius. The cut-off energy, which defines the separation among
the core and the valence states, was set at -8.0 Ry.
400 k-points are used in the calculations. The total charge
and energy convergence are taken to be 10−4 Ry and 10−4
a.u3 respectively. Elastic constants calculations have been
done within the scheme developed by Charpin [24] as inte-
grated into WIEN2K. The transport properties are calculated
within the framework of semiclassical Boltzmann theory by
using the BoltzTraP code under the constant relaxation time
approximation [25]. A dense mesh of 130000 k points was
used to obtain accurate transport properties.

3. Results and discussions

F IGURE 2. Structural optimization plots of Sr2 TiCoO6 in ferro-
3.1. Structural properties
magnetic (FM) and non-magnetic (NM) phases.
The double perovskite Sr2 TiCoO6 crystallizes in an ideal cu-
bic structure as shown in Fig. 1, with space group F m3̄m TABLE I. Calculated values of lattice constant a(Å), unit cell vol-
(225) according to Hermann-Maguin convention, where Sr ume, bulk modulus B (GPa), pressure derivative of bulk modulus
atoms occupy 8c (0.25, 0.25, 0.25), Ti at 4b (0.5, 0.5, 0.5) B’ and ground-state energies E0 (Ry) of Sr2 TiCoO6 double per-
sites, Co on 4a (0, 0, 0) and O at 24e (0.25, 0, 0) of cubic ovskite.
unit cell [26]. The experimental lattice parameters have been
Present work Other
optimized using Birch-Murnaghan’s [27] equation of state by
fitting energy versus cell volume in nonmagnetic (NM) and Method GGA Exp
ferromagnetic (FM) cases. From Fig. 2 it is clearly shown a(Å) 7.76 7.35 [18]
that the lowest energy corresponds to the ferromagnetic phase V (Å3 ) 788.3819 -
with an optimized lattice parameter of 7.76 Å. The calculated B (GPa) 164.0811v -
ground state parameters which include bulk modulus (B0 ),
B’ 4.55 -
lattice constant (A), and pressure derivative of bulk modulus
are displayed in Table I. It is clear that the calculated lattice E0 : Minimum total -18117.909431 -
constant of Sr2 TiCoO6 mentioned in Table I is close to the energy per unit cell (Ry)

Rev. Mex. Fı́s. 67 (1) 114–122

116 L. F. BLAHA, A. MAAFA, H. ROZALE, A. CHAHED, M. A. H. BOUKLI AND A. SAYADE

F IGURE 3. The band structures of Sr2 TiCoO6 for both spin channels with GGA and mBJ approaches.

available experimental data [18]. Also, the deviation of cal- occupied, presenting the metallic nature in both approxima-
culated oxygen parameter x from the ideal value of 0.25 is tion methods. As seen from the band profiles using both
assumed in the simple perovskite structure. Since there is no approximated schemes, half-metallicity is achieved, and the
available experimental or theoretical data to compare the bulk studied material can find various applications in spin-based
modulus and its derivative, our results are predictive and can devices. The value of the gap using GGA is different from
help potential investigations. the one using mBJ, and it is equal to 1.18 eV, 2.14 eV, re-
The stability of the material was also checked by calcu- spectively, at symmetric points ‘X’ and ‘Γ’, generating an
lating the tolerance factor (τ ) as: indirect band-gap. The gap increases as we go from GGA to
mBJ.
sSr + r0
τ = 0.707 ¡ rCo +rT i ¢ (1) The mechanism of magnetism in the double per-
2 + r0 ovskite (DP) compound has been extensively discussed
Where rSr is the ionic radius of the Strontium atom, r0 [29,30,31,32]. In the crystal structure shown in Fig. 1, the
is the ionic radius of the oxygen atom, rT i is the ionic radius magnetism in the material can be understood in terms of an
of the Titane atom, and rCo is the ionic radius of the Cobalt ionic description where the Co5+ (3d3 ) and the Ti4+ (3d2 )
atom. Materials with τ in the range of 0.9 to 1.0 have ions occupy alternating ionic positions along the three axes of
a perfect cubic structure, and τ greater than 1.0 results in a the larger cube with consecutive anti-parallel spin alignment,
hexagonal structure [28]. The value of the tolerance factor suggesting a total magnetic moment of 1 µB per formula unit
computed for Sr2 TiCoO6 is equal to 0.92. (f.u.) for the system. However, the half-metallic states and
consequently the magnetic moments are critically dependent
3.2. Electronic and magnetic properties on the perfect ordering of the Co and Ti sites. In order to
unravel the origin of the magnetism in the Sr2TiCoO6 se-
The spin-polarized electronic band structures of Sr2 TiCoO6 ries, we have first investigated the electronic density of states
along the high-symmetry Brillouin zone points have been (DOS) of this compound. Figure 4 shows the DOS as ob-
studied using GGA and mBJ approximations, as presented tained in spin-polarized DFT calculations within GGA-mBJ
in Fig. 3. In order to have the correct estimation of the band- method. The peaks below -6.2 eV to about -4.5 eV are a mix
gap in spin up channels which is usually underestimated by between the Co-eg d and Co-t2g d states. While the peaks
GGA, mBJ has been used. First, in the case of the spin-up below -1.2 eV refer mostly to oxygen contributions. The
channel, we can distinguish the Fermi level in the middle of peaks crossing the Fermi level and ranging from -1.2 eV to
the band-gap showing the semiconducting nature. While for about 0.3 eV belong mainly to Co-t2g d states and some slight
spin-down states it is clear that the fermi level is completely admixture of oxygen p states. The presence of approximate

Rev. Mex. Fı́s. 67 (1) 114–122

 THE FIRST PRINCIPLE CALCULATIONS OF STRUCTURAL, MAGNETO-ELECTRONIC, ELASTIC, MECHANICAL, . . . 117

F IGURE 4. Combined total and partial density of states for Sr2 TiCoO6 using GGA-mBJ approaches.

TABLE II. Calculated partial, Interstitial and total magnetic moment and band gap (eV) for Sr2 TiCoO6 within GGA and mBJ (in Bohr
magneton µB).
Compound Method Magnetic Moment (µB) Band Gap (eV)
Interstial Sr Ti Co O Total
Sr2 TiCoO6 GGA 0.0523 0.0029 -0.0708 0.718 0.0486 0.9972 1.18
mBJ -0.0394 -0.0026 -0.0989 0.6662 0.0796 1 2.14

cubic symmetry of the octahedral coordination of oxygen and Ti-t2g contributions, while the Ti-eg bands are high in
atoms around the transition metal sites results in a splitting energy.
of the d levels into d-t2g and d-eg orbitals. The Co-t2g peaks
are partially filled in the minority spin channel, while the Co- Furthermore, the calculated individual, interstitial, and
eg, Ti-t2g, and Ti-eg bands remain empty. total magnetic moments have also been calculated with GGA
and mBJ. Our compound has a ferromagnetic nature with a
The occupied part of the bands near the Fermi level in the total magnetic moment of nearly 1 µB which is the summa-
majority spin channel [see Fig. 4] is mainly composed of Co tion of the partial moments from various atoms and the inter-
d states, which hybridize with the oxygen p states. The nar- stitial sites. Sr, Ti, and O atoms show a very small contribu-
row bands lying directly above the Fermi level covering an tion to the total magnetic moment, which is almost negligible
energy range of about 0.8 to 2.2 eV are mostly from Co-eg as displayed in Table II. The main contributions to the total

Rev. Mex. Fı́s. 67 (1) 114–122

118 L. F. BLAHA, A. MAAFA, H. ROZALE, A. CHAHED, M. A. H. BOUKLI AND A. SAYADE

magnetic moment come from the Co atom, where its par- terial, has been obtained from the Voigt-Reuss-Hill approxi-
tial moment is of 0.718 µB (GGA) and 0.6662 µB (mBJ). mation [37,38] using the arithmetic mean of Voigt, GV , and
The FM nature for Sr2 TiCoO6 is predominately due to cobalt Reuss GR , presented in Table III and calculated as:
atoms. The main source of magnetization in this compound is
C11 − C12 − 3C44
from unfilled Co-3d orbitals. The positive value of the mag- GV = = 137.08,
netic spin moment is due to cobalt, whereas the low negative 5
value is attributed to Titane. Comparing to other experimen- 5C44 (C11 − C12 )
GR = = 135.85,
tal reported results it is shown that antiferromagnetic-type (4C44 + 3[C11 − C12 ])
coupling dominates over weak ferromagnetic coupling in the 1
STC system [33]. G= (GV + GR ) = 136.46.
2
3.3. Elastic and mechanical properties The value of Young’s modulus (E) was obtained from
the bulk modulus (B) and the shear modulus (G) [8]. As
Elastic properties not only provide a decent and dynamic (E) defines the strength of the material, the higher the value
suggestion of the system but also give us better knowledge of (E), the higher its strength is. The obtained value of (E)
of the material strength for its technological applications. was calculated to be 334.05 GPa, which is large enough, and
These constants give concrete and necessary comprehension therefore Sr2 TiCoO6 acts as a hard material.
of solid mechanical stability under different forces. Poisson’s ratio ‘ν’ is used to evaluate the ductility and
In this study, we investigated the mechanical and elas- brittleness of a compound. The material has a ductile nature
tic properties of Sr2 TiCoO6 . The elastic constants were ob- if its value is greater than 0.26; otherwise, the material is con-
tained by calculating energy about the tetragonal and rhom- sidered to be brittle. Table II shows that Poisson’s ratio for
bohedral strain [34]. Only three independent elastic constants Sr2 TiCoO6 was found to be lower than 0.26, which confirms
(C11 , C12 , and C44 ) are used for materials with cubic sym- its brittle nature. Poisson’s ratio ‘ν’ also gives knowledge
metry. The values of these elastic constants under ambient about the estimation of bonding nature [39,40] in a material.
conditions were determined and shown in Table III. For cu- According to this limit, the type of material bonding will be
bic structures under ambient condition the stability criteria is: ionic if ≈ 0.25, covalent if ≈ 0.10, and metallic if ≈ 0.33.
(C11 - C12 ) > 0, C11 > 0, C44 > 0, (C11 +2C12 ) > 0, C12 < For our compound, ν is found close to 0.25 and thus major
B < C11 , where C11 stands the compressive resistance along bonding in these materials is ionic.
the direction of X-axis. Also, the value of C11 indicates a The Pugh’s ratio [41] is another stability criterion to de-
larger value as compared to other values, which suggests the fine whether the material is ductile or brittle. Its numerical or
incompressible essence of the material, C12 indicates trans- index value is 1.75.B/G > 1.75 indicates the ductile na-
verse strain, C44 is shear modulus and B represents bulks
modulus. The calculated values of elastic constants strictly
follow the generalized mechanical stability criteria [35]. TABLE III. Elastic constants C11 , C12 , C44 in (GPa), Bulk modu-
Additionally, these elastic parameters are related to other lus B (GPa), Shear Modulus G (GPa), Young’s modulus E (GPa),
mechanical properties through empirical expressions dis- Poisson’s ratio ν, Zener anisotropy factor A. Pugh’s ratio (B/G),
Cauchy’s pressure (C12 -C44 ), and melting temperature Tm (K) for
played as [36].
Sr2 TiCoO6 .
9BG Mechanical Properties Alloy
E= ,
3B + G and Melting Temperature Sr2 TiCoO6
C11 + 2C12 C11 402.1
B= ,
3 C12 95.6
3B − 2G C44
ν= 126.3
2(2B + G)
B 197.77
2C44 GV 137.08
A= .
C11 − C12 GR 135.85
Where E and B are Young’s and Bulk’s moduli respec- G 136.46
tively. ν is a Poisson’s ratio and A is an anisotropy ratio E 334.05
which are listed in Table III. Bulk modulus describes the stiff- ν 0.22
ness of a material, the higher the value of B, the higher its
B/G 1.44
stiffness resistance is. The calculated value of bulk modulus
of Sr2 TiCoO6 is largely showing strong resistance to volu- C12 -C44 -30
metric change caused by applied stress. The shear modulus A 0.82
(G), which characterizes the calculated plastic twist of ma- Tm 2929.81

Rev. Mex. Fı́s. 67 (1) 114–122

 THE FIRST PRINCIPLE CALCULATIONS OF STRUCTURAL, MAGNETO-ELECTRONIC, ELASTIC, MECHANICAL, . . . 119

F IGURE 5. a) Variation of electrical conductivity (σ/τ ), b) Seebeck coefficient (S), c) electronic thermal conductivity (S), d) power factor
(PF) as a function of temperature for the Sr2 TiCoO6 compound.

ture while the value of B/G < 1.75 is associated with the The corresponding observed value for the present alloy is
brittle character of the material. From the observed data, the 2929.81 ± 300 K and thus suggests that the material has a
computed value of B/G for Sr2 TiCoO6 compound is < 1.75. strong capability to maintain its crystal structure over a large
Consequently, it has a brittle nature. range of temperatures.
The brittle nature was also verified from Cauchy’s pres-
sure relation [42] defined as (C12 -C44 ). A positive value indi- 3.4. Thermoelectric properties
cates that the material is ductile otherwise the nature is iden-
tified as brittle. For Sr2 TiCoO6 it is clear that Cauchy’s pres- Thermoelectric materials (TE) have the potential to convert
sure is negative which emphasizes its brittle nature. waste heat into usable energy [45]. Because of their energy
Zener’s anisotropy factor (A) describes the degree of the convergence management, these materials are currently be-
elastic anisotropy of the solid. For an isotropic material, ing studied at faster levels rather than other technologically
the anisotropy factor (A) is equal to one, while any differ- appropriate materials.
ent value shows anisotropy [43]. From Table III, it was found To explore the electronic transport properties of
to be 0.82 (less than 1), signifying that the material has elastic Sr2 TiCoO6 layered perovskite, we have made use of semi-
anisotropic nature. classical Boltzmann theory as employed in BoltzTraP code
There are no theoretical or experimental data on the elas- [25]. In order to have potential thermoelectric properties in
tic properties of this compound for which we can compare a material, it needs to have a large value of electrical con-
our work. We believe that in the future, our work can encour- ductivity (σ/τ ), a large value of Seebeck coefficient (S), and
age further research in this direction. very low electronic thermal conductivity (κe/τ ).
The melting temperature is also a further thermodynamic In this article, the thermoelectric parameters in the range
quantity which has been calculated using the following em- of temperatures from 100 K to 1000 K have been reported,
piric expression [44] as described below. in Fig. 5(a). The electrical conductivity per relaxation time
(σ/τ ) as a function of temperature for Sr2 TiCoO6 is repre-
Tm (K) = [553 (K) + (5.911)C11 ] GPa ± 300 K sented, we can observe that electrical conductivity increases
with increasing temperature until reaching a maximum value

Rev. Mex. Fı́s. 67 (1) 114–122

120 L. F. BLAHA, A. MAAFA, H. ROZALE, A. CHAHED, M. A. H. BOUKLI AND A. SAYADE

of 2.5488 × 1018 (Ωms)−1 at 1000 K. Electrical conductiv- and transport properties of Sr2 TiCoO6 double perovskite.
ity is about 19.189 × 103 at low temperatures (100 K). The GGA and TB-mBJ potential were used for exchange-
variation of the Seebeck coefficient (S) as a function of tem- correlation. Sr2 TiCoO6 is stable in a cubic structure with a
perature is shown in Fig. 5b). It is clearly apparent from the lattice constant of 7.76 Å. The lattice constant from our calcu-
plot that the Seebeck coefficient (S) decreases to a minimum lations is found to agree well with the experimental data. The
of 393.15 µV/K with an increase in temperature. The See- calculated elastic constants have been found to follow the me-
beck coefficient is positive, meaning p−type conduction. At chanical stability criteria. Cauchy pressure, Pugh’s and Pois-
100 K, a maximum value of 3068.24 µV/K was obtained. son’s ratio altogether confirm that Sr2 TiCoO6 is brittle in na-
Figure 5c) depicts the response of electronic thermal con- ture. Also, the material was determined to have a high melt-
ductivity (κe/τ ) within 100 K and 1000 K for Sr2 TiCoO6 . ing temperature value equal to 2929.81 ± 300 K. The elec-
The figure clearly shows that the nature of (κe/τ ) is increas- tronic results display an indirect half-metallic nature, semi-
ing with increasing temperature. The value of (κe/τ ) in- conducting in spin-up channels and metallic in spin-down
creases from 18.09 W/mKs at 100 K to 5.58×1014 W/mKs at channels.
1000 K. In order to estimate the thermoelectric efficiency of Total and individual magnetic moments indicate that the
Sr2 TiCoO6 , we calculated the fluctuation of the power factor Co atom is responsible for ferromagnetism. Transport coef-
over a large temperature range as shown in Fig. 5d). We can ficients such as Seebeck coefficient, electrical conductivity,
observe that PF increases slightly with rising temperatures, thermal conductivity, and power factor have been measured
from 1.806 × 1011 (W.m−1 .K−2 s) at 100 K until reaching by using BoltzTraP. The envisaged overall properties validate
the value of 3.939 × 1011 (W.m−1 .K−2 s) at 1000 k. The ther- that this alloy is a promising candidate for applications in
moelectric values found for Sr2 TiCoO6 are definitely higher thermoelectric and spintronic applications.
to those reported experimentally for Bax Sr2−x TiCoO6 with
x = 0.0, x = 0.10, x = 0.15, and (d) x = 0.2 [46]. The ob-
tained results from the first principles calculation reveal that
Sr2 TiCoO6 is a promising thermoelectric material.
Acknowledgments
4. Conclusion
The research was supported by the General Division for
The first-principles calculations have been performed to pre- Algerian scientific Research and technological development
dict the structural parameters, elastic, magneto-electronic, (DG-RSDT). https://www.mesrs.dz/dgrsdt.

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