Band structure of functional oxides by screened exchange and the weighted density approximation

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Abstract

Most ab-initio calculations of the electronic structure use the local density approximation, which gives good structural data but severely under-estimates the band gaps of semiconductors and insulators. This paper presents calculations of the band structures of some important oxide semiconductors and insulators, using the screened exchange method and the weighted density approximation, which give improved band gaps. The methods are tested on diamond, Si, Ge, MgO, Al2O3, and SiO2 and the main interest is for HfO2, ZrO2, SrTiO3, PbTiO3, LaAlO3, La2O3, ZrSiO4, SnO2, CuAlO2, and SrCu2O2. (© 2006 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim)

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