First-principles study on magnetism and electronic structure of V-doped rutile TiO2 |
| |
Institution: | 1. Department of Physics, Huazhong University of Science and Technology, Wuhan 430074, China;2. International Center of Materials Physics, Chinese Academy of Science, Shenyang 110015, China;3. CCAST (World Lab), PO Box 8730, Beijing 100800, China |
| |
Abstract: | We have investigated the magnetism and the electronic structure of V-doped rutile TiO2 using the first-principles full potential linearized augmented plane-wave (FP-LAPW) method. Total energy calculations reveal that V-doped rutile TiO2 has a stable ferromagnetic ground state. Meanwhile, the electronic structure analysis indicates that V-doped rutile TiO2 is a half-metal within the local density approximation (LDA) while a semiconductor within the LDA + U (Hubbard coefficient). The calculated magnetic moment in V-doped rutile TiO2 mainly arises from the V atom with a little contribution from the nearest-neighboring O atoms due to the hybridization between the V 3d states and the nearest-neighboring O 2p states. |
| |
Keywords: | |
本文献已被 ScienceDirect 等数据库收录! |
|