Calculation of Electronic Structure of Anatase TiO2 Doped with Transition Metal V, Cr, Fe and Cu Atoms by the Linearized Augmented Plane Wave Method

摘要

cqvip:The electronic density of states and band structures of doped and un-doped anatase TiO2 were studied by the Linearized Augmented Plane Wave method based on the density functional theory. The calculation shows that the band structures of TiO2 crystals doped with transition metal atoms become narrower. Interesting, an excursion towards high energy level with increasing atomic number in the same element period could be observed after doping with transition metal atoms.