First-principles band calculation of TiO2 with brookite structure

Abstract

The electronic structure of TiO2 with brookite structure is calculated within the framework of the density functional theory (DFT). Calculated lattice constants are in excellent agreement with experimental values. Brookite is predicted to be a material with a direct band gap at the Γ point. The valence band with the width ca. 4.8 eV is mainly constructed from O 2p orbitals, whereas the lower conduction band mainly Ti 3d orbitals.