Article ID Journal Published Year Pages File Type
1676050 Thin Solid Films 2006 7 Pages PDF
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.

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Physical Sciences and Engineering Materials Science Nanotechnology
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