Crystal structures, electronic structures and optical properties of nitrogen and ytterbium doping anatase TiO_2 were calculated by first principles with the plane-wave ultrasoft pseudopotential method based on the density functional theory. The calculated results show that the octahedral dipole moments in TiO_2 increase due to the changes in lattice parameters, bond length and charges on atoms, which is very effective for the separation of photoexcited electron-hole pairs and the improvement of the photocatalytic activity of TiO_2. The interban...