First-principles study on magnetism and electronic structure of V-doped rutile TiO 2

Abstract

We have investigated the magnetism and the electronic structure of V-doped rutile TiO 2 using the first-principles full potential linearized augmented plane-wave (FP-LAPW) method. Total energy calculations reveal that V-doped rutile TiO 2 has a stable ferromagnetic ground state. Meanwhile, the electronic structure analysis indicates that V-doped rutile TiO 2 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 TiO 2 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.