Investigation of possible half-metal material on double perovskites Sr ₂BBO ₆ (B, B=3d transition metal) using first-principle calculations

We investigated the possible candidates of half-metal (HM) material in double perovskites structure Sr ₂BB′O ₆ (B, B′=3d transition metal). The electronic structure calculations were based on density functional theory (DFT) with both generalized gradient approximation (GGA) and GGAU approaches, where U is on-site Coulomb interaction correction. With the consideration of 4 types of magnetic states, i.e. ferromagnetic (FM), ferromagnetic (FiM), antimagnetic (AF) and nonmagnetic (NM), we found 5 promising candidates for half-metallic (HM) materials: Sr ₂ScCrO ₆, Sr ₂TiCrO ₆, Sr ₂MnCrO ₆, Sr ₂ZnMnO ₆ and Sr ₂ZnFeO ₆.