Ab-initio study of the structural, electronic and magnetic properties of double-perovskite Sr2BUO6 (B = Mn, Ni, and Zn) compounds

摘要

We present a systematic study of the structural, electronic and magnetic properties for double-perovskite Sr2BUO6 (B = Mn, Ni, and Zn) compounds using density functional theory via Full-Potential Linearized Augmented-Plane-Wave approach (FP-LAPW). We calculated lattice constants; partial and total spin polarized density of states in addition to charge density. Our structural study shows that the compounds have cubic symmetry. A half metallic ferromagnetic behavior is found in Sr2MnUO6 which can be promising in spintronic applications, while both of Sr2NiUO6 and Sr2ZnUO6 showed a semi-conducting behavior; our investigation also manifested the nonmagnetic behavior of Sr2ZnUO6, as expected.