Abstract
In the present paper, double perovskite Ba2InTaO6 was investigated in terms of its structural, electronic, optical, elastic, mechanical, thermodynamic and thermoelectric properties using density-functional theory (DFT). The generalized gradient approximation (GGA) in the scheme of Perdew, Burke and Ernzerhof (PBE) and the modified Becke–Johnson (mBJ) potential were employed for the exchange–correlation potential. The computed lattice constant was found to be in agreement with the available experimental and theoretical results. The electronic profile shows a semiconducting nature. Further analysis of the complex dielectric constant ε(ω), refractive index n(ω), reflectivity R(ω), absorption coefficient α(ω), optical conductivity (ω) and energy loss function were also reported with the incident photon energy. The elastic constants were also calculated and used to determine mechanical properties like Young's modulus (Y), the shear modulus (G), Poisson's ratio (ν) and the anisotropic factor (A). The electrical conductivity (σ/τ) and Seebeck coefficient (S) also demonstrated the semiconducting nature of the compound with electrons as the majority carriers. The value of the power factor was calculated to be 1.20 × 1012 W K−2 m−1 s−1 at 1000 K. From thermodynamic investigations, the heat capacity and Grüneisen parameter were also predicted.
Highlights
Perovskites are a class of materials with rich diversity and have attracted researchers from all over the globe in the last decade
Our calculated values of the lattice parameters are slightly higher than the available experimental data. This is usually expected for generalized gradient approximation (GGA) as it tends to overestimate the lattice parameters
The shape of the absorption spectrum is quite similar to the peak of the imaginary part 32(u) of the complex dielectric function, showing that through the linear absorption spectra originating from the imaginary parts of the electronic dielectric function, we found peaks at the energies of 4.5 eV (GGA), 5.7 eV; 5.1 eV (GGA), 7.02 eV; 6.8 eV (GGA), 7.9 eV and 7.8 eV (GGA), 8.6 eV
Summary
Perovskites are a class of materials with rich diversity and have attracted researchers from all over the globe in the last decade. These materials are employed for novel applications like solid oxide fuel cells, perovskite fuel cells, spintronics applications, etc. Among these innovative materials, double perovskites have developed an important role. Double perovskite oxides have been widely utilized in the elds of thermoelectricity, solar energy conversion, transparent conductors, heterogeneous catalysts, pigments and photocatalysts. Double perovskite compounds were discovered in the early 1950s1 and they have remarkable properties and industrial applications.[2,3,4,5,6,7,8,9] Advancements in computing power along with improvements in quantum modeling allow one to perform effective and precise quantum mechanical calculations and have overextended the calculating power to such an extent that those
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