Theoretical studies of the osmium based perovskites AOsO3 (A=Ca, Sr and Ba)

Abstract

Abstract Osmium based perovskites AOsO3 (A=Ca, Sr and Ba) have been studied theoretically using density functional theory approach. These studies show that CaOsO3 and SrOsO3 are orthorhombic and BaOsO3 is cubic and are consistent with the experiments. The electronic band structures demonstrate that these compounds are metals. The magnetic studies verify the experimental observations at low temperature, where the spin effects are canceled by the orbitals. The stable magnetic phase optimizations and magnetic susceptibilities calculations by the post-DFT treatment confirm that CaOsO3 and SrOsO3 are weak ferromagnetic whereas BaOsO3 is a paramagnetic material. The directional magnetic study shows that these compounds are magnetically anisotropic, and reveals that the easy magnetization axis is [001] direction. © 2015 Elsevier Ltd.