The electronic band structures for zincblende and wurtzite BeO

Abstract

The self-consistent electronic band structures for zincblende and wurtzite BeO are calculated using first-principles pseudopotentials. The calculated direct band gap for wurtzite BeO is consistent with experimental measurement, and the valence-band width is also in good agreement with experiment; however, the value for the forbidden band gap is underestimated. For the hypothetical zincblende compound, an indirect band gap is found. The authors present the band structure, density of states and the valence charge density in a (110) plane for both crystal structures.