Mechanical, magneto-electronic and thermoelectric properties of Ba₂MgReO₆ and Ba₂YMoO₆ based cubic double perovskites: an ab initio study

Abstract

We report an analysis of the structural, electronic, mechanical, and thermoelectric properties of oxide double perovskite structures, specifically the compounds Ba2MgReO6 and Ba2YMoO6. Our study employs first-principles density functional theory (DFT) as the investigative methodology. The electronic attributes of the examined compounds are explained by investigating their energy bands, as well as the total and partial density of states. The computational evaluation of the electronic band structure reveals that both compounds exhibit an indirect band gap semiconductor behavior in the spin-down channel, while demonstrating metallic properties in the spin-up channel. The magnetic attributes indicate a ferromagnetic nature, thus categorizing some double perovskite compounds as materials displaying half-metallic ferromagnetism (HM-FM) in addition to some other properties such as metallic and semiconductor in paramagnetic or antiferromagnetic states. The outcomes derived from the analysis of elastic constants confirm the mechanical robustness of the studied double perovskite compounds. Notably, the computed data for bulk modulus (B), shear modulus (G), and Young’s modulus (E) for Ba2MgReO6 surpass those of Ba2YMoO6. The calculated ratio of Bulk to shear modulus (B/G) indicates that both compounds possess ductile characteristics, rendering them suitable for device fabrication. Furthermore, both compounds display outstanding electronic and elastic properties, positioning them as promising contenders for integration within mechanical and spintronic devices. Finally, we investigate into the thermoelectric potential by evaluating parameters such as the Seebeck coefficient, electrical conductivity, thermal conductivity, figure of merit, and power factor. This assessment is conducted using the semiclassical Boltzmann theory and the constant relaxation time approximation, implemented through the BoltzTraP code. The results indicate that the investigated double perovskite oxides hold promise for utilization in thermoelectric applications.