Band gaps and defect levels in functional oxides

Abstract Most ab-initio calculations of the electronic structure use the local density approximation, which gives good structural data but severely underestimates the band gaps of semiconductors and insulators. This paper presents calculations of the band structures and oxygen vacancy levels of some important oxide semiconductors and insulators, using density functional methods which do give more accurate band gaps. The materials SnO2, Cu2O, SrCu2O2, CuAlO2, SrTiO3, HfO2, ZrO2, La2O3, ZrSiO4, and SiO2 are covered.