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Self‐consistent relativistic orthogonalized plane‐wave calculation of ZnSe
Author(s) -
Collins T. C.,
Wepfer G. G.,
Euwema R. N.
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.560050853
Subject(s) - relativistic quantum chemistry , formalism (music) , plane wave , physics , excitation , relativistic particle , wave function , atomic physics , quantum mechanics , electron , art , musical , visual arts
The first self‐consistent relativistic orthogonalized plane‐wave calculation is presented. The electronic properties of ZnSe are presented as an example crystal. The Fourier transforms of the electronic charge density are compared to experiment values and to non‐relativistic calculations. Likewise the excitation energies of the relativistic formalism are compared to experiment and to the calculated non‐relativistic values. It is found that differences between relativistic results and non‐relativistic results are large for this compound. Also the relativistic results for Slater's exchange approximation are further from experiment than those of the non‐relativistic calculations.