Electronic structure of rutile metal dioxides with partially filled d band investigated by LSDA+U method

The LSDA+U method (where LSDA is local-spin-density approximation) has been applied to the calculations of the electronic structures for rutile-type metal dioxides XO2 (X=Ti, Cr and Ru). The calculated results give an appropriate description for the electronic structures of XO2, which account for the insulating nature for TiO2, the half-metallic nature for CrO2 and the metallic nature for RuO2. We further compare our calculations with the photoemission experimental results.