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A localized orbital description of Ge and α‐Sn
Author(s) -
Smith P. V.
Publication year - 1983
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.2221160113
Subject(s) - semiconductor , electronic structure , diamond cubic , impurity , diamond , lattice (music) , valence band , valence (chemistry) , condensed matter physics , basis set , electronic band structure , materials science , physics , density functional theory , band gap , quantum mechanics , acoustics , composite material
In previous work an accurate description of the band structure and the valence electron pseudocharge density of Si is given in terms of a small set of well localized basis functions comprising only ten states of s, p, d, and f symmetry per atomic site. Now this work is extended to the case of Ge and α‐Sn and it is shown that this localized orbital approach also provides an excellent representation of the electronic structure of these other diamond elemental semiconductors. Moreover, the resulting basis functions are again very well localized about their respective lattice sites. The implications of this work in relation to semiconductor impurity problems are also briefly discussed.