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Tight‐Binding Calculation of Electronic and Elastic Properties of Ge
Author(s) -
Laref A.,
Bouhafs B.,
Zaoui A.,
Certier M.,
Aourag H.
Publication year - 2000
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(200002)217:2<911::aid-pssb911>3.0.co;2-x
Subject(s) - tight binding , germanium , tetragonal crystal system , tetrahedron , diamond , hexagonal crystal system , hamiltonian (control theory) , crystallography , materials science , cubic crystal system , diamond cubic , electronic band structure , condensed matter physics , ab initio , electronic structure , molecular physics , crystal structure , chemistry , physics , silicon , mathematics , optoelectronics , mathematical optimization , organic chemistry , composite material
Abstract By accurately fitting the tight‐binding (TB) parameters to ab‐initio band structures from different tetrahedral volumes, the TB parameters have been adjusted for germanium. The model has short‐range radial form similar to the tight‐binding Hamiltonian of Goodwin, Skinner, and Pettifor. However, the properties of the higher‐coordinated metallic structures are well described by the model in addition to those of the lower‐coordinated covalent structures. This one reproduces accurately the band structures of germanium polytypes (cubic diamond (cd), hexagonal diamond (hd), body‐centered‐tetragonal (β‐Sn), simple cubic (s.c.), body‐centered‐cubic (b.c.c.), simple hexagonal (s.h.), face‐centered‐cubic (f.c.c.), and compact‐hexagonal (h.c.p.)) and gives a good description of the elastic constants for germanium in the diamond structure.