The electronic structure and ferromagnetism of V-doped rutile and anatase TiO2 without vacancy and with single oxygen vacancy were studied by means of first principle calculations based on the density-functional theory and pseudopotential method. It could be found that V-doped rutile and anatase TiO2 undergo a transition from half-metallic behaviour to metallic behaviour when single oxygen was taken away. The total magnetic moments were obtained for all cases, and have a giant increase when single oxygen was taken away for V-doped rutile and anatase TiO2.

Effects of Single Oxygen Vacancy on Electronic Structure and Ferromagnetism for V-Doped TiO2. He, K.H., Zheng, G., Chen, G., Lü, T., Wan, M., Ji, G.F.: Solid State Communications, 2007, 144[1-2], 54-7