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 Ba₂InOsO_6, 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.