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

Yasuhiro Hatsugai | Zendy; Takeo Fujiwara | Zendy

Open Access

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

Author(s) -

Yasuhiro Hatsugai,

Takeo Fujiwara

Publication year - 1988

Publication title -

physical review. b, condensed matter

Language(s) - English

Resource type - Journals

eISSN - 1095-3795

pISSN - 0163-1829

DOI - 10.1103/physrevb.37.1280

Subject(s) - superlattice , ab initio , band gap , electronic band structure , condensed matter physics , atomic orbital , ab initio quantum chemistry methods , materials science , tight binding , semiconductor , density functional theory , local density approximation , electronic structure , molecular physics , physics , computational chemistry , chemistry , quantum mechanics , molecule , optoelectronics , electron

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

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