K J Chang et al 1983 J. Phys. C: Solid State Phys. 16 3475 doi:10.1088/0022-3719/16/18/017
K J Chang, S Froyen and M Cohen
Show affiliationsThe 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.
71.20.Nr Semiconductor compounds
71.15.Mb Density functional theory, local density approximation, gradient and other corrections
Issue 18 (30 June 1983)
K J Chang et al 1983 J. Phys. C: Solid State Phys. 16 3475
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