The electronic state density and energy bands 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 energy bands of TiO₂ crystals doped with W and V become narrower, resuling in a remarkable red-shift in the absorption spectrum.

Key words: TiO₂, band structure, electronic density of states, linearized augmented plane wave