Investigation of possible half-metal material on double perovskites Sr2BBO6 (B, B=3d transition metal) using first-principle calculations

We investigated the possible candidates of half-metal (HM) material in double perovskites structure Sr2BB′O6 (B, B′=3d transition metal). The electronic structure calculations were based on density functional theory (DFT) with both generalized gradient approximation (GGA) and GGA+U 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: Sr2ScCrO6, Sr2TiCrO6, Sr2MnCrO6, Sr2ZnMnO6 and Sr2ZnFeO6.

► Finding the possible half-metallic materials. ► Examining the materials by structure optimization. ► The strong correlation effect was considered. ► Finding the most stable magnetic phase. ► Sr2ScCrO6, Sr2TiCrO6, Sr2MnCrO6, Sr2ZnMnO6 and Sr2ZnFeO6 could be the candidate of half-metallic materials.