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Semiempirical Construction of LCAO Parameters for II–VI Compound Semiconductors
Author(s) -
Li Yuan,
LinChung P. J.
Publication year - 1989
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/pssb.2221530122
Subject(s) - linear combination of atomic orbitals , semiconductor , chemistry , dielectric , cadmium , computational chemistry , zinc , center (category theory) , atomic physics , basis set , quantum mechanics , physics , density functional theory , crystallography , organic chemistry
A set of semiempirical expressions for the two‐center integrals which show the explicit dependence of these quantities on the atomic characteristics, on the dielectric constant, on the ionicity of the solid, and also on the interatomic separations is constructed for the II–VI compound semiconductors. The Slater‐Koster parameters are then constructed from these expressions for the two‐center integrals. The band structures of various zinc and cadmium compounds are obtained and are compared with other theoretical calculations and with experimental photoemission results.