First-principles calculations to investigate structural, mechanical, electronic, magnetic and thermoelectric properties of Ba2CaMO6 (M=Re, Os) cubic double perovskites

Abstract

Structural, mechanical, electronic, magnetic and thermoelectric characteristics of Ba2CaMO6 (M = Re, Os) double perovskites have been calculated using first-principle based full-potential linearized augmented plane wave (FP-LAPW) approach. Optimized ground-state lattice constants of the compounds are in fair resemblance with the respective available experimentally investigated data. Calculated elastic constants and moduli show mechanical stability, anisotropy, ductility and significant stiffness. Computed spin-polarized electronic properties with a diversity of exchange-correlation potential schemes have revealed their half-metallic nature. Estimated spin magnetic moments indicate their ferromagnetic nature with major contributions from the 5d state of transition elements Re and Os. The present study has projected both the perovskite compounds as prospective magnetic materials for a variety of half-metallic, ferromagnetic and spintronic applications. Calculated thermoelectric parameters have predicted their scope of thermoelectric applications in high temperature waste heat management.