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Transferable Non‐Orthogonal Tight‐Binding Model for Silicon
Author(s) -
Laref A.,
Bouhafs B.,
Certier M.,
Bouarissa N.,
Aourag H.
Publication year - 1998
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/(sici)1521-3951(199808)208:2<413::aid-pssb413>3.0.co;2-0
Subject(s) - tight binding , computer science , chemistry , computational chemistry , electronic structure
We present a transferable tight‐binding model; the electronic band structures and density of states of silicon in several cubic forms are obtained, within a nonorthogonal basis. We have fitted the nonorthogonal tight‐binding model of silicon with a minimal (s, p) basis. Using a numerical procedure, our parameters were fitted to LMTO band structures in different crystalline phases of silicon (f.c.c., b.c.c., s.c., and h.c.p.). Such fits were performed to obtain a model that we judged to be accurate and should be applicable to many other systems. In addition to a very good fit to the electronic properties of Si in different bulk crystal structures our TB parameters describe very well the elastic constants and the optical phonon frequency at the zone‐center in crystalline silicon.