First-principles prediction of the magnetism of 3d transition-metal-doped Rocksalt MgO |
| |
Authors: | Li-Jie Shi |
| |
Institution: | a School of MSE, Beijing Institute of Technology, Beijing 100081, People's Republic of China b State Key Laboratory for Superlattices and Microstructures, Institute of Semiconductors Chinese Academy of Sciences, PO Box 912, Beijing 100083, China |
| |
Abstract: | Using first-principles band structure methods, we have systematically studied the electronic structures, magnetic stabilities, and half-metal properties of 3d transition-metal (TM) doped Rocksalt MgO compounds TMMg3O4 (TM=V, Cr, Mn, Fe, Co, and Ni). The calculations reveal that only CrMg3O4 has a ferromagnetic stability among the six compounds, which is explained by double-exchange mechanism. The magnetic stability is affected by the doping concentration of TM if the top valance band is composed of partially occupied t2g states. In addition, CrMg3O4 is a half-metallic ferromagnet. The origins of half-metallic and ferromagnetic properties are explored. The Curie temperature (Tc) of CrMg3O4 is 182 K. And it is hard for CrMg3O4 to deform due to the large bulk modulus and shear modulus, so it is a promising spintronic material. Our calculations provide the first available information on the magnetic properties of 3d TM-doped MgO. |
| |
Keywords: | Ferromagnetism Half-metal Double-exchange mechanism |
本文献已被 ScienceDirect 等数据库收录! |
|