Ab initio calculations of electronic structure of anatase TiO₂

This paper presents the results of the self-consistent calculations on the electronic structure of anatase phase of TiO_2. The calculations were performed using the full potential-linearized augmented plane wave method (FP-LAPW) in the framework of the density functional theory (DFT) with the generalized gradient approximation (GGA). The fully optimized structure, obtained by minimizing the total energy and atomic forces, is in good agreement with experiment. We also calculated the band structure and the density of states. In particular, the calculated band structure prefers an indirect transition between valence and conduction bands of anatase TiO_2, which may be helpful for clarifying the ambiguity in other theoretical works.