First-principle calculation of Ge-doped anatase TiO2

Band structure of the Ge-doped anatase TiO₂ has been analyzed using the full potential-linearized augmented plane wave method (FP-LAPW). We investigated the band structure of the Ge-doped anatase TiO₂ using generalized gradient approximation (GGA) and local density approximation (LDA). Compared our calculated optimized structure of the Ge doped with the pure anatase TiO₂, it can be concluded that the volume of the Ge-doped anatase become reduced. The calculated band structure prefers an indirect transition between valence and conduction band of the Ge-doped anatase TiO₂. The calculated results are in good agreement with the other calculated results.