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Valence electron density of states of ZnSe obtained from an energy dependent exchange approximation
Author(s) -
Collins T. C.,
Euwema R. N.,
Stukel D. J.,
Wepfer G. G.
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560050706
Subject(s) - valence (chemistry) , valence electron , atomic physics , electron , operator (biology) , plane wave , chemistry , valence band , energy exchange , exchange interaction , physics , condensed matter physics , quantum mechanics , biochemistry , repressor , atmospheric sciences , ferromagnetism , transcription factor , gene
The electron density of states for the valence band of ZnSe has been calculated using a self‐consistent orthogonalized plane wave ( SCOPW ) model. In this model the exchange term is approximated by Liberman's energy dependent operator which simulates the Hartree‐Fock exchange closely in the atomic case. The model is outlined and the results are compared with values obtained with an energy independent model and experimental results. One concludes that the energy dependent model matches experiment less well than the energy independent model.