Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1868118 | Physics Letters A | 2006 | 5 Pages |
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.
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Authors
G.Y. Gao, K.L. Yao, Z.L. Liu,