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

摘要

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.