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.
ASJC Scopus subject areas
- 化學 (全部)