Journal of Magnetism and Magnetic Materials 484 (2019) 298–306

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Journal of Magnetism and Magnetic Materials

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Research articles

Structural, elastic, mechanical, electronic, magnetic, thermoelectric and T

thermodynamic investigation of half metallic double perovskite oxide
Sr2MnTaO6
Sajad Ahmad Dara, Vipul Srivastavab, , Umesh Kumar Sakallec
⁎

a
Department of Physics, Govt. Motilal Vigyan Mahavidyalya College, Bhopal 462008, Madhya Pradesh State, India
b
Department of Physics, School of Chemical Engineering & Physical Sciences, Lovely Professional University, Phagwara 144411, Punjab State, India
c
Department of Physics, Govt. PG College, BHEL, Bhopal 462022, Madhya Pradesh State, India

ARTICLE INFO ABSTRACT

Keywords: Experimental lattice constant has been used for theoretical predictions on structural, elastic, mechanical, elec-
Sr2MnTaO6 tronic magnetic thermoelectric and thermodynamic properties of Sr2MnTaO6 double perovskite oxide within
Half-metallic well-known ab-initio density functional theory. Optimized lattice constant has been employed for obtaining spin
Ferromagnetic involved electronic structure results within generalized gradient approximation (GGA), Hubbard approximation
Elastic and mechanical properties
(GGA + U) and modified Becke Johnson approximation (mBJ). Electronic results show half-metallic nature with
Thermoelectric
majority spin channels as metallic and minority spin channels as semi-conducting. Magnetic moment calculated
Thermodynamic
within GGA + U was found equal to 4 µb. Calculated large value of Bulks modulus (B) and Young modulus (Y)
characterize it as hard and stiffer material. Pugh ratio (B/G) and Cauchy pressure (C12–C44) portray its brittle
nature. Using Boltztrap code we have calculated the variation of electrical conductivity (σ/τ), Seebeck coeffi-
cient (S), electronic thermal conductivity (k/τ) and Power factor (PF) in both spin channels. (σ/τ) is found to
have decreasing nature in spin up states and increasing nature in spin down states, hence confirms the metallic
nature in spin up states and semi-conducting in spin down states. Seebeck coefficients (S) reveal the presence of
positive charge carriers in spin up states and negative in spin down states. The computed value of total power
factor was found to be 1.99 × 1012 WK−2 m−1 s−1 at 1000 K. Furthermore, we have computed pressure and
temperature dependent thermodynamic parameters for this compound in the temperature range of 0 K to 1000 K
and pressure range of 0 GPa to 18 GPa with a step size of 3 GPa.

1. Introduction
Advancement in science and technology has led to increasing de-
mands of novel materials for various industrial and technological ap-
plications. Materials with marvelous properties like spin injectors called
ferromagnetic materials [1–4] have observed a great attention in pre-
sent days. Materials like perovskites have gained a lot of interest be-
cause of their multifunctional character [5] and have hence been a
great subject of interest. Perovskite with ABO3 structures have been
extensively investigated for various physical and chemical properties
[6–9]. The capability of these systems can be enhanced by employing
the cations sites either by doping or simply doubling the lattice sizes
resulting in the formation of double perovskites. Double perovskite is a
very novel class of materials with a general formula of A2BB′O6 where A
site is held by a rare-earth or alkaline-earth metal, B and B’ sites are
occupied by different cations (transition/non-transition metals)
according to their charge and ionic size [10]. A2BB′O6 perovskites
contrary to ABO3, have gained much attention because of possibility of
manipulating their physical properties via doping or cation inter
playing at different atomic sites. The transition metal based double
perovskites have shown promise for multifunctional properties in-
cluding magnetism ordering, magneto-dielectric coupling, ferro-elec-
tricity and electric field controlled magnetic sensors [11]. These fasci-
nating properties in double perovskite are usually observed when one
or both B and B’ site atoms are from transition metals, leading to the
complicated magnetic interactions within different magnetic ion sites.
This is usually as a result of unpaired d band electrons, which are
strongly linked with each other through oxygen via super exchange
mechanism [12–18]. These materials have a wide range of electronic
structure, magnetic, chemical and mechanical possessions. These ma-
terials are considered as potential candidates due to various char-
acteristic properties like ferromagnetism as found in Sr2FeMoO6 [19],

⁎
Corresponding author.
E-mail addresses: sajad54453@gmail.com (S.A. Dar), vipul.23642@lpu.co.in (V. Srivastava).

https://doi.org/10.1016/j.jmmm.2019.04.048
Received 6 October 2018; Received in revised form 22 November 2018; Accepted 12 April 2019
Available online 13 April 2019
0304-8853/ © 2019 Elsevier B.V. All rights reserved.
S.A. Dar, et al. Journal of Magnetism and Magnetic Materials 484 (2019) 298–306

colossal magneto-resistance as witnessed in Sr2FeMoO6 [20], half-me-

tallic behavior as presented by Ba2CrMO6 (M = Mo, W) [21], tunnel
magneto-resistance as shown by Sr2FeReO6 [22], ferrimagnetism as
depicted by Ba2CrMoO6 [21], antiferromagnetic as in case of Sr2FeWO6
[23]. These materials are further used as magnetic memories [24],
spintronics field [25,26], high-power applications [27–29] and tunnel
junction [30]. These materials are continuously being examined by
material scientists both experimentally and theoretically. In theory,
density functional theory (DFT) has remained boon for exploring var-
ious physical and chemical properties of these materials. Numerous
double perovskites [31–36] have been reported via DFT for their
electronic structure, magnetic, mechanical and thermodynamic prop-
erties within various flavors of correlation potentials. Motivated by
above mentioned characteristic features of double perovskites, we have
made an attempt to investigate Sr2TaMnO6 for its physical belongings.
Valldor et al. [37] has reported preparation and characterization of
the double perovskite Sr2TaMnO6 in cubic Fm-3 m (2 2 5) with a lattice
constant of 7.925 Å. They have categorized Sr2TaMnO6 in between the
groups of metallic and insulating spin-glasses. They have also classified
the material as ferromagnetic with Mn4+ having magnetic moment of Fig. 1. Energy with respect to volume for paramagnetic (PM), ferromagnetic
3.9 µ B. Further Mandal et al. [38] have reported the synthesis, structure (FM) and anti-ferromagnetic (AFM) phases of Sr2MnTaO6.
and magnetic properties of A2MnB0O6 (A = Ca, Sr; B0 = Sb, Ta) double
perovskites experimentally. They have also reported Sr2MnTaO6 in some important thermodynamic parameters.
cubic structure space group Fm-3 m (2 2 5), lattice constant 7.943 Å and
observed positive Weiss temperatures signifying the ferromagnetic
3. Results and discussion
character for Sr2MnTaO6. Thus in the present paper a well-organized
and systematic attempt has been made to investigate Sr2MnTaO6 in its
3.1. Structural, elastic and mechanical properties
cubic structure within most accurate DFT method. We hope our results
may serve as vital reference data for future theoretical and experi-
The atomic structure of Sr2MnTaO6 compounds is known to crys-
mental work on Sr2MnTaO6 and also on some of its related compounds.
tallize in a cubic lattice, which has space group Fm-3 m (2 2 5), where
The paper is organized as follow: in Section 2 we have discussed the
Sr atoms occupy 8c (0.25, 0.25, 0.25), Mn at 4b (0.5, 0.5, 0.5) sites, Ta
computational procedures used for calculations, Section 3.1 discusses
on 4a (0, 0, 0) and O at 24e (x, 0, 0) of cubic unit cell, where
the results for structural, elastic and mechanical properties, Section 3.2
(x = 0.247) [38]. This compound has been reported to stabilizes in a
presents electronic and magnetic nature of the compound, Section 3.3
ferromagnetic Fm-3 m (2 2 5) stable ground state. The experimental
discusses the results on thermoelectric properties, Section 3.4 the
lattice parameters has been optimized using Birch-Murnaghan’s [51]
thermodynamic results are presented, followed by conclusion in Section
equation of state by fitting energy vs cell volume in paramagnetic (PM),
4.
ferromagnetic (FM) and anti-ferromagnetic (AFM) cases. The obtained
energy was found minimum in FM state, thus a stable magnetic con-
2. Computational details figuration as can be seen from Fig. 1. The calculated ground state
parameters like bulk modulus (B0), lattice constant (Å) and pressure
First principles based spin-polarized full potential linearly aug- derivative of bulk modulus are shown in Table 1. The calculated lattice
mented plane wave method (SP-FPLAPW) [39] within generalized constant under ambient conditions was found in accordance to the
gradient approximation (GGA) [40], Hubbard approximation available results. Further we have obtained the bond length between
(GGA + U) [41–43], modified Becke-Johnson (mBJ) [44] as im- various atoms like Sr-O, Ta-O, Mn-O, Sr-Mn, Sr-Ta and Mn-Ta shown in
plemented in the Wien2k code [45], has been used to calculate various Table 1.
ground state properties. This technique is based on the fact that the Stresses via various mechanisms on materials need to be analyzed
entire crystal is divided into non-overlapping muffin-tin (MT) spheres for understanding the capability of materials for application purposes.
parted by an interstitial region. Here, a simple basis set function is Therefore knowledge of mechanical properties facilitates us to have in-
chosen and expanded in terms of spherical harmonic functions inside depth understanding on exactness and application of materials in var-
MT spheres, and simple plane waves are used in interstitial region. ious technological domains. In the present work, we have investigated
Semi-core states are incorporated and described with local orbital so
that no electron leakage occurs. An approximated correction value of U- Table 1
J, J = 0 for the self-interaction corrections are chosen after in- Calculated values of lattice constant (Å), unit cell volume (a.u)3, bulk modulus
vestigating and testing several values of Hubbard potential in order to (B in GPa), derivative of bulk modulus and Bond lengths (Å) of Sr2MnTaO6.
adjust the Mn-d in the density of states. The exchange integral J is set to
Sr2MnTaO6 Present Other
zero and the Hubbard parameter U is set to Ueff = U-J = 2.0 eV.
1000 k-points and RMTKmax = 7.00 are used in the calculations. Lattice Constant 7.937 7.925 [37]
For satisfying the criteria of convergence for energy and charge, the 7.943 [38]
Volume 843.75 –
combined energy and charge difference between two consecutive
B 165
iterations was set to 10−4 Ry and 10−4 a.u3 respectively. B’ 4.73
Elastic constants calculations has been done within the scheme Sr-O 2.82
developed by Charpin [46] as integrated in WIEN2K. The thermo- Ta-O 2.01
electric properties have been calculated by using Boltztrap code Mn-O 1.97
Sr-Mn 3.45
[47,48]. To obtain accurate transport properties, a dense mesh of
Sr-Ta 3.45
100000 k points have been used. Quasi-harmonic Debye model [49,50] Mn-Ta 3.99
has been used for the study of pressure and temperature dependence of

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S.A. Dar, et al.
Table 2
Elastic constants C11, C12, C44 in (GPa), Bulk
Modulus B (GPa), Shear Modulus G (GPa),
Young’s modulus Y (GPa), Poisson’s ratio (ν),
Zener anisotropy factor (A), B/G ratio, Cauchy
pressure (C12-C44) and melting temperature Tm
(K) for Sr2MnTaO6.
GGA Sr2MnTaO6
C11 339.87
C12 96.96
C44 98.04
B 178
GV 107.62
GR 106.48
G 107.05
Y 267.52
ν 0.25
B/G 1.66
C12-C44 −1.44
A 0.810
Tm 2561 ± 300
Sr2MnTaO6 for its elastic and mechanical possessions. The elastic con-
stants have been determined by calculating energy with respect to
tetragonal and rhombohedral strain [52]. For materials with cubic
symmetry, there are only three independent elastic constants (C11, C12
and C44). The value of these elastic constants have been calculated at
P = 0 GPa and T = 0 K presented in Table 2. The existence of the crystal
is possible if its elastic constants obey the generalized mechanical sta-
bility criteria [53], for cubic structures under ambient condition the
stability criteria is : (C11 – C12) > 0, C11 > 0, C44 > 0,
(C11 + 2C12) > 0, C12 < B < C11, where C11 represents longitudinal
compression, C12 represents transverse expansion, C44 is shear modulus
and B represents bulks modulus. The calculated value of elastic con-
stants and Bulks modulus properly follow the cubic stability criteria.
From (C11, C12, C44) values, results on mechanical properties like
Young’s modulus (Y), Bulk modulus (B) and Shear modulus (G) have
been obtained. The degree of resistance of material with volume change
is measured through the bulk modulus B. The Shear modulus is used to
obtain the plastic deformation upon shear stress. The Shear modulus
(G) has been calculated from Voigt-Reuss- Hill approximation [54,55],
from the arithmetic mean of GV and GR and presented in Table 2.
1
GV = (C11 C12 + 3C44
5 (1)
5(C11 C12) C44
GR =
3(C11 C12) + 4C44
G=
GV + GR
2 (3)
Another important mechanical parameter, Young’s modulus Y,
provides the extent of stiffness of a material and is defined as the tensile
stress to the tensile strain ratio [56]. Larger value of Y designates the
material as stiffer. The value of (Y) has been obtained from Bulk
modulus (B) and Shear modulus (G) using Eq. (4):
9BG
Y=
(3B + G )
The calculated value of Y is 267.52 GPa which is very large, hence
Sr2MnTaO6 will behave as a stiffer material.
Anisotropy factor denoted by A which describes elastic isotropy and
anisotropy of a material has also been obtained. For a perfectly iso-
tropic material ‘A’ will take the value equal to 1 deviation from 1 show
anisotropic nature of a material. The value A has been calculated Eq. (5)
[57];
Journal of Magnetism and Magnetic Materials 484 (2019) 298–306
2C44
A=
C11 C12 (5)
The calculated value of A is found less than 1 and thus the material
will have elastic anisotropic nature. The information about the bonding
forces is provided by Poisson’s ratio (v) [58]. The upper and lower
limits for central force in solids are 0.5 and 0.25 [59], respectively. The
(ν) value differs for various materials. For covalent materials, (ν) has a
typical value of 0.1, for ionic materials (ν) = 0.25 and for metallic
materials the value (ν) = 0.33. The value of Poisson’s ratio for
Sr2MnTaO6 was calculated to be 0.25, therefore proposes higher ionic
character as inter-atomic bonding. The ratio of Bulk modulus to Shear
modulus i.e. (B/G) provides the clue about material ductility and
brittleness. According to Pugh [60], a material has a brittle behavior if
B/G ratio is < 1.75 or otherwise ductile. The computed value of B/G is
less than the limit value, and hence Sr2MnTaO6 will be brittle at
P = 0 GPa and T = 0 K. This brittle nature of the compound is further
verified from Cauchy pressure (C12 – C44), its positive value presents
ductile nature and negative value as brittle. The calculated value was
found to be negative hence Sr2MnTaO6 will behave as a brittle as
suggested by Pugh’s ratio. Furthermore large value of melting tem-
perature [61] equal to 2561 ± 300 K has been computed from elastic
constant values by using Eq. (6);
Tm (K ) = [553(K ) + (5.911) C12 ] GPa ± 300K (6)
The computed values of elastic constants, mechanical properties and
melting temperature are grouped in Table 2. In the literature we did not
find any experimental or theoretical results for elastic moduli of the
studied compound. Hence we hope that our results may serve as im-
portant data for future experimental and theoretical investigations.
3.2. Electronic and magnetic properties
The spin-polarized electronic band structures along the high-sym-
metry Brillion zone points has been plotted within GGA, mBJ and
GGA + U as presented in Fig. 2(a–c), left side represents majority spin
states (spin up) and on the right side minority spin states (spin down).
The electronic structure presents unusual behavior at the Fermi level
(0 eV) for the compound. Thus for correct assessment of band character
around the Fermi level GGA + U within Hubbard model has been in-
troduced. In order to have correct estimation of band gap in spin down
channels which is usually underestimated by GGA and GGA + U, mBJ
has been used. In all the three approximations GGA, mBJ and GGA + U
band structure calculation shows 100% of spin polarization at Fermi
level. The Fermi-level in all the three cases separates the valance band
maximum (VBM) from the conduction band minimum (CBM). The
(2) bands structure results are almost similar in spin up states as can be
seen in Fig. 2(a–c) left side presenting metallic nature but in case of spin
down states Fig. 2(a–c) right side, a complete difference in band
structure results can be observed around Fermi-Level. For spin down
states as in all the three cases GGA, GGA + U and mBJ, the material
shows direct band gap results because VBM and CBM are found on the
same symmetry points ‘Γ’. The value of the gap is found to vary in all
the three cases and is found equal to 2.1 eV, 2.8 eV, 3.6 eV respectively
within GGA, GGA + U and mBJ.
More clear view about the electronic structure results is usually
provided by density of state plots. In Fig. 3(a–c) combined spin polar-
ized total and partial density of state (tDOS and pDOS) results are
(4)
plotted within GGA, mBJ and GGA + U. The positive DOS values show
the spin-up configuration and the negative values represent spin-down
states. The DOS results for spin up configuration are almost similar for
GGA, GGA + U and mBJ, density of states are present at Fermi-level
and therefore showing metallic character. For spin down states the
Fermi-level is left completely vacant and presenting semiconductor
nature. The nature of tDOS diagram has been examined by obtaining
the partial contribution of various atoms. The (PDOS) has been plotted
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S.A. Dar, et al. Journal of Magnetism and Magnetic Materials 484 (2019) 298–306

Fig. 2. (a–c) Spin included band structure in spin up (Left) and spin down (Right) (a) GGA (b) mBJ (c) GGA + U.

for Sr-s, p, d, Mn- s, p, d, Ta- s, p, d, f and O-s, p states. The main
contribution to the valance band in all the three GGA, GGA + U and
mBJ is found from Sr-d and O-p states, while for the conduction band d
states of Sr, Mn and Ta are found to be hybridized with one another.
The metallic nature for the compound in spin up states is due to the
presence of Mn-d states at Fermi-level. In case of spin down states these
d-states of Mn are pulled inside the conduction band, hence presents a
gap at Fermi-level. This gap is found to increase as we go from GGA to
mBj via GGA + U. Thus the band structure results and DOS both pre-
sent half-metallic nature for Sr2MnTaO6.

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S.A. Dar, et al. Journal of Magnetism and Magnetic Materials 484 (2019) 298–306

Fig. 3. (a-c) Combined total density of states for spin up and down states (a) GGA (b) mBJ (c) GGA + U.

Table 3 possible potential of this material in half-metallic materials, spintronics

Calculated partial and total magnetic moment for Sr2MnTaO6 within GGA, and ferromagnetic materials. Musa et al. have reported a similar study
GGA + U and mBJ (in bohrmagneton µ B). for some of the compounds related to the same family like Ba2MTaO6
Compound Method Mint MSr MMn MTa MO MTot (M = Cr, Mn, Fe). For magnetic study they have found that all the three
compounds are stable in ferromagnetic phase. Further the calculated
Sr2MnTaO6 GGA 0.191 0.001 3.32 0.044 0.026 3.72 partial and total magnetic moments are close to our results. For elec-
mBJ 0.216 0.001 3.46 0.066 0.026 3.90
tronic investigation they have also observed these materials to have
GGA + U 0.162 0.001 3.82 0.0573 −0.008 4.00
half-metallic nature with spin up states as metallic and spin down states
Ba2MnTaO6 [62] Method Mint MBa MMn MTa MO MTot
as semi-conducting.
GGA – 0.001 3.79 0.039 −0.025 4.00
GGA + U – 0.002 3.73 0.032 0.016 3.98
3.3. Thermoelectric properties

We have also calculated the total and partial magnetic moments
within with GGA, GGA + U and mBJ. The total magnetic moment is
given as the summation of the partial moments from various atoms and
the interstitial sites. Sr, Ta and O atoms show a very small contribution
to the total magnetic moment, which is almost negligible. The main
contribution to the total magnetic moment is presented by Mn atoms as
presented in Table 3. Moreover, as a result of exchange-correlation
energy U on the ionic charge localization within GGA + U, the mag-
netic contribution of Mn is greatly enhanced with respect to the GGA
calculated magnetic moment. The partial moment of Mn was found
3.32 µ B, 3.46 µ B and 3.82 µ B, respectively within GGA, mBJ and
GGA + U. The total magnetic moment was found to be 3.72µ B, 3.90 µ B
and 4.00µ B, respectively GGA, mBJ and GGA + U. The values for in-
terstitial, partial and total magnetic moments of Sr2MnTaO6 are shown
in Table 3. Thus the electronic and magnetic study clearly presents the
For calculation of transport possessions of Sr2MnTaO6, we have
made use of semi-classical Boltzmann theory as employed in BoltzTraP
code [47,48]. In order to have potential thermoelectric properties in a
material, it needs to have large value of electrical conductivity (σ/τ),
large value of Seebeck coefficient (S) and very low electronic thermal
conductivity (κe/τ). In the present paper, we have reported the ther-
moelectric parameters in the temperature range of 100 K to 1000 K. We
have computed thermoelectric parameters like electrical conductivity
(σ/τ) where τ represents relaxation time, Seebeck coefficient (S),
electronic thermal conductivity (κe/τ) and power factor (PF) in the
above mentioned range of temperature. Fig. 4 shows the temperature
dependent electrical conductivity (σ/τ) for the material in both spin up
and down states. The value of σ/τ decreases with temperature in spin
up states and increases in spin down states. The decreasing trend of σ/τ
presents the metallic nature of the compound in spin up states because
the collisions between electrons and positive metal ions become fast

302
S.A. Dar, et al.
Fig. 4. Variation of electrical conductivity (σ/τ) as a function of temperature
for Sr2MnTaO6 in spin up and down states.
Fig. 5. Temperature dependence of Seebeck coefficient (S) for Sr2MnTaO6 in
spin up and down states.
Fig. 6. Temperature dependent electronic thermal conductivity (κe/τ) as a
function of temperature in spin up and down states.
303
Journal of Magnetism and Magnetic Materials 484 (2019) 298–306
and hence increasing the relaxation time which in turn increases re-
sistivity therefore for metals electric conductivity decreases with in-
creasing temperature and hence same is the case with Sr2MnTaO6 in
spin up states. The increasing nature of σ/τ in spin down states present
the semi-conducting nature of the compound because with increasing
temperature the electrons get sufficient energy to cross the energy
barrier at Fermi-level and therefore increasing electrical conductivity.
In spin up state σ/τ is found to decrease from 1.02 × 1020 (Ω−1m−1s1)
at 100 K to 0.97 × 1020 (Ω−1m−1s1) at 1000 K. while in case of spin
down states σ/τ increases from 0.87 × 1020 (Ω−1m−1s1) at 100 K to
0.88 × 1020 (Ω−1m−1s1) at 1000 K. The variation of Seebeck coeffi-
cient (S) as a function of temperature is depicted in Fig. 5. It is clearly
observed from the plot that the calculated values of the (S) is positive in
the entire temperature range for spin up states and negative for spin
down states. This is the clear indication that charge carriers in spin up
states are positive while in spin down states these are negative. The
value of S is found to increase in spin up states from 16 μVK−1 at 100 K
to 108 μVK−1 at 1000 K, while in case of spin down states the value of S
is found to −13 μVK−1 at 100 K to −98 μVK−1 at 1000 K. Fig. 6 depicts
the response of electronic thermal conductivity (κe/τ) within 100 K and
1000 K for Sr2MnTaO6 in both the spins. The figure clearly shows that
the nature of (κe/τ) with respect to temperature is increasing in both
spin states. For both the spins (Ke/τ) increases progressively with in-
creasing temperature and this increase is almost same in both spins. In
spin up value of (κe/τ) increases from 0.24 × 1015 Ω−1 m−1 s−1 at
100 K to 2.54 × 1015 Ω−1 m−1 s−1 at 1000 K, while in spin down states
(κe/τ) increases from 0.21 × 1015 Ω−1 m−1 s−1 at 100 K to
2.40 × 1015 Ω−1 m−1 s−1 at 1000 K. Power factor (PF) the efficacy of a
thermoelectric materials. It is represented by the product of Seebeck
coefficient and electrical conductivity. Fig. 7 depicts the change in the
PF with temperature in both spin up and down states. The figure clearly
presents that the value of PF increases with increasing temperature in
both spin states. The value of PF in spin up states is found to increase
from 0.02 × 1012 WK−2 m−1 s−1 at 100 K to
1.14 × 10 WK−2 m−1 s−1 at 1000 K, similarly in spin down states the
12
calculated value is also found to increase from
0.01 × 1012 WK−2 m−1 s−1 at 100 K to 0.85 × 1012 WK−2 m−1 s−1 at
1000 K. Further we have calculated the value of PF in combined spin
states ie. total value of PF. The total PF with temperature is shown in
Fig. 8. It can be seen from this Fig. that the material has a quite pleasing
total PF in the combined spins. The value is found to increase from
0.04 × 1012 WK−2 m−1 s−1 at 100 K to 1.99 × 1012 WK−2 m−1 s−1 at
1000 K. Therefore it is expected that the material could find its appli-
cations for high temperature waste heat management.
Fig. 7. Calculated Power factor (PF) as a function of temperature for spin up
and down states.
S.A. Dar, et al. Journal of Magnetism and Magnetic Materials 484 (2019) 298–306

Fig. 8. Calculated total Power factor (PF) as a function of temperature. Fig. 11. Nature of specific heat at constant volume (Cv) with temperature and
pressure for Sr2MnTaO6.

Fig. 9. Change in unit cell volume as a function of temperature and pressure for
Sr2MnTaO6.
Fig. 12. Thermal expansion (α) with respect to temperature and pressure for
Sr2MnTaO6.

3.4. Thermodynamic properties

The thermodynamic properties have been computed using quasi-

harmonic Debye model [49,50] in temperature and pressure range 0 K
to 1000 K and 0 GPa to 18 GPa, respectively. We have plotted the
variation of volume (V), Bulks modulus (B), specific heat at constant
volume (Cv), thermal expansion (α), entropy (S) and Debye tempera-
ture (θD) for Sr2MnTaO6 in the above mentioned temperature and
pressure range. These results help us to understand various character-
istic properties of materials like the value of specific heat of a material
at constant pressure, Debye temperature simplifies the integration of
heat capacity, thermal expansion etc.
In Fig. 9 we have shown the change in unit cell volume as a function
of temperature and pressure. It is clearly depicted that volume increases
with increasing temperature at a particular pressure on the other hand
volume is found to decrease with pressure enhancement at a particular
temperature. This is a common procedure regularly found in solids
because with increasing pressure compression is usually observed while
Fig. 10. Bulks modulus (B) as a function of temperature and pressure for
increasing temperature provides expansion to solids. The calculated
Sr2MnTaO6.
value of volume at 300 K and 0 GPa of pressure is in accordance to the

304
S.A. Dar, et al.
Fig. 13. Debye temperature (θD) as a function of temperature and pressure for
Sr2MnTaO6.
value obtained from the optimization data. Further we have plotted the
variation of bulk modulus in Fig. 10. Both volume and bulk modulus are
closely related to one another. In case of bulks modulus variation the
temperature and pressure has opposite effects as observed for volume
variation. The bulks modulus gets enhanced with increasing pressure
and falls with increasing temperature. The reason for this increase and
decrease in B with pressure and temperature is that temperature re-
duces the hardness while pressure increases it, with increasing tem-
perature unit cell volume increases and the interatomic distance also
increases while pressure has reverse effect. The calculated value of B
from optimization data, thermodynamic data, elastic results are close to
one another. The nature of specific heat at constant volume (CV) with
temperature and pressure is depicted in Fig. 11. CV usually helps to
know about lattice vibrations or phase transition and measures the
motion of molecules. From Fig. 11, it can be seen that CV increases
rapidly under the lower temperature values from 0 to 400 K, and above
400 K a lethargic increase in CV can be observed, which further be-
comes constant at 700 K and reaches Dulong- Petit limit [63]. The value
of CV for Sr2MnTaO6 at 300 K and 0 GPa of pressure was found to be
210 J mol−1 K. This calculated value of CV under ambient conditions
may serve as valuable data for experimental studies.
The nature of thermal expansion coefficient (α) with pressure and
temperature is presented in Fig. 12. It is obvious from Fig. 12, that ‘α’
increase very fast upto 300 K above which indolent increase in ‘α’ is
observed. This may be due to the saturation of ‘α’ beyond 300 K.
Pressure has a inverse outcome on ‘α’, with increasing pressure ‘α’ falls
quickly. The obtained value of ‘α’ under 300 K and 0 GPa of pressure
was found to be 3.54 × 10−5 K−1. Finally we have shown the variation
of Debye temperature (θD) for Sr2MnTaO6 in Fig. 13. The temperature
above which a crystal displays classical behavior is called Debye tem-
perature (θD). It elucidates the precise presentation of material prop-
erties like its thermal expansion and specific heat capacity. It is clearly
seen that θD decreases with increasing temperature and an increases
with pressure. The calculated value of Debye temperature at 300 K and
0 GPa is 564 K. These thermodynamic results may serve as important
data for future theoretical and experimental studies for the compound.
4. Conclusion
Based upon first principles density function theory we have in-
vestigated Sr2MnTaO6 double perovskite for its structural, elastic, me-
chanical, electronic, magnetic and thermoelectric properties of
Sr2MnTaO6 double. The study has been carried by optimizing
305
Journal of Magnetism and Magnetic Materials 484 (2019) 298–306
experimental lattice constant. The material was found to have ferro-
magnetic ground state as presented by experimental study. The calcu-
lated elastic constants have been found to follow the mechanical sta-
bility criteria. The calculated Young’s modulus presented the stiffer
nature for the material. Pugh ratio (B/G) and Cauchy pressure
(C12 – C44) presented its brittle nature. A large value of melting tem-
perature equal to 2561 ± 300 K was calculated for the material. The
electronic results show half-metallic nature for the compound, metallic
in spin up channels and non-conducting for spin down channels, with a
direct band gap in spin down channels. This half metallic nature was
further conformed by the integer value of total magnetic moment equal
to 4 µ B. Therefore this material may be a novel candidate for spintronics
and magnetic applications. Further based upon Boltztrap code we have
calculated the variation of electrical conductivity (σ/τ), Seebeck coef-
ficient (S), electronic thermal conductivity (k/τ) and Power factor (PF)
in both spin up and down states for the compound. Furthermore, we
have also obtained the results on pressure and temperature dependence
of thermodynamic parameters for this compound under pressure and
temperature.
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