Magnetism and electronic structure of Cr-doped rutile TiO2 from first-principles calculations

The magnetism and the electronic structure of Cr-doped rutile TiO2 are investigated using the first-principles full potential linearized augmented plane-wave (FP-LAPW) method. It is found that Cr-doped rutile TiO2 has a stable ferromagnetic ground state, and it is shown to be a half-metal within the LDA (local density approximation) while a semiconductor within the LDA+U (Hubbard coefficient). We also find that the oxygen vacancy has large effect on the electronic structure and the ferromagnetism.