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The band-gap energies of tetrahedrally bonded semiconductors are approximately reproduced by a local-density-functional ab initio calculation including a bond self-interaction correction based on the viewpoint of bond orbitals. The calculations are performed by the ab initio tight-binding method (the most localized linear muffin-tin orbital method including a real-space combined correction). Results of Si, GaAs, AlAs, and superlattices (GaAs)n(AlAs)n for n=1,2 are presented. The energies of the band gaps and conduction-band levels agree with the results of other empirical calculations and experiments. The conduction-band minima for superlattices locate at different k points for n=1 and 2

physical review. b, condensed matter

<i>Ab initio</i>bond self-interaction correction calculation of tetrahedrally bonded semiconductors and its application to superlattices by the most localized linear muffin-tin orbital method

Ab initiobond self-interaction correction calculation of tetrahedrally bonded semiconductors and its application to superlattices by the most localized linear muffin-tin orbital method