Electronic structure and optical properties of the Co-doped anatase TiO2 studied from first principles -: art. no. 125219

The Co-doped anatase TiO2, a recently discovered room-temperature ferromagnetic insulator, has been studied by the first-principles calculations in the pseudopotential plane-wave formalism within the local-spin-density approximation, supplemented by the full-potential linear augmented plane-wave method. Emphasis is placed on the dependence of its electronic structures and linear optical properties on the Co-doping concentration and oxygen vacancy in the system in order to pursue the origin of its ferromagnetism. In the case of substitutional doping of Co for Ti, our calculated results are well consistent with the experimental data, showing that Co is in its low spin state. Also, it is shown that the oxygen vacancy enhances the ferromagnetism and has larger effect on both the electronic structure and optical properties than the Co-doping concentration only.