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A localized orbital description of Si
Author(s) -
Downey M.,
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.2221150129
Subject(s) - atomic orbital , basis set , wave function , atom (system on chip) , electronic structure , slater type orbital , valence (chemistry) , semiconductor , electron , linear combination of atomic orbitals , atomic physics , valence electron , physics , basis (linear algebra) , basis function , quantum mechanics , density functional theory , mathematics , geometry , computer science , embedded system
In order to describe the change in electronic structure arising from the presence of impurities in a metal or semiconductor it is convenient to have a localized basis representation of the host. To optimize such impurity calculations it is also necessary that this set of localized basis functions be as small as possible. The best representation of the electronic structure of the diamond and zinc‐blende semiconductors in terms of a small set of localized basis functions has been obtained by Chadi. In this method Bloch sums for describing the pseudo‐wave‐functions and energy bands are constructed from Slater orbitals of different symmetry centred on each atomic site. Using a variational approach to determine the decay constants parametrizing these various orbitals Chadi obtains an accurate description of the bandstructures with a simple four state per atom s–p basis set and reliable pseudo‐charge densities with only ten states per atom. These original calculations of Chadi are not, however, carried through to full convergence. Therefore this analysis is repeated for the case of Si and it is found that, while Chadi's results are indeed fortuitous, it is possible to accurately describe both the bandstructure and valence electron charge density of these semiconductors in terms of a minimum set of well localized basis functions.