First-principles prediction of the magnetism of 3d transition-metal-doped Rocksalt MgO

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 t(2g) states. In addition, CrMg3O4 is a half-metallic ferromagnet. The origins of half-metallic and ferromagnetic properties are explored. The Curie temperature (T-c) 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.

Submitted by 阎军 (yanj@red.semi.ac.cn) on 2010-04-13T02:21:45Z No. of bitstreams: 1 First-principles prediction of the magnetism of 3d transition-metal-doped Rocksalt MgO.pdf: 397747 bytes, checksum: c722952df638a3b0c58c0f4d2e3af2c6 (MD5)

Approved for entry into archive by 阎军(yanj@red.semi.ac.cn) on 2010-04-13T02:30:38Z (GMT) No. of bitstreams: 1 First-principles prediction of the magnetism of 3d transition-metal-doped Rocksalt MgO.pdf: 397747 bytes, checksum: c722952df638a3b0c58c0f4d2e3af2c6 (MD5)

Made available in DSpace on 2010-04-13T02:30:38Z (GMT). No. of bitstreams: 1 First-principles prediction of the magnetism of 3d transition-metal-doped Rocksalt MgO.pdf: 397747 bytes, checksum: c722952df638a3b0c58c0f4d2e3af2c6 (MD5) Previous issue date: 2010

其它