Structural, magnetic, elastic, and thermoelectric properties of Ba2InOsO6 double perovskite in the cubic phase: A DFT + U study with spin-orbit-coupling

Abstract

In this study, we comprehensively investigate the structural, electronic, magnetic, elastic, and thermal properties of the double perovskite Ba2InOsO6 using density functional theory (DFT). Our results show that the ferromagnetic phase is the most stable, with the net magnetic moment primarily arising from the Os atom. The half-metallic behavior exhibited by Ba2InOsO6, characterized by a band gap of 3.62 eV in the TB-mBJ + U approximation, decreases upon the inclusion of spin–orbit coupling (SOC). This half-metallic property, coupled with the stability of the ferromagnetic phase, makes Ba2InOsO6 particularly suitable for spintronic applications, as it can facilitate efficient spin injection and transport. Elasticity analysis indicates moderate brittleness, while thermoelectric properties, calculated using the Boltzmann transport model, reveal n-type conductivity and notable thermopower, suggesting potential for thermoelectric applications. This work provides a solid foundation for future experimental studies and potential applications in advanced technologies.