First-principles calculations on TiO2 doped by N, Nd, and vacancy

First-principles density functional theory calculations have been carried out to investigate electronic structures of anatase TiO2 with substitutional dopants of N, Nd, and vacancy, which replace O, Ti, and O, respectively. The calculation on N-doped TiO2 with the local density approximation (LDA) demonstrates that N doping introduces some states located at the valence band maximum and thus makes the original band gap of TiO2 smaller. Examining the effect of the strong correlation of Nd 4f electrons on the electronic structure of Nd-doped TiO2, we have obtained the half-metallic ground state with the LDA and the insulating ground state with the LDA + U (Hubbard coefficient), respectively. In addition, the calculation on vacancy-doped TiO2 with the LDA shows that a vacancy can induce some states in the band-gap region, which act as shallow donors. (C) 2005 Elsevier Ltd. All rights reserved.