Abstract
Ground state properties of zinc-blende structures ZnS and ZnSe are investigated from first principles using plane wave basis, projector augmented wave method and local orbital-dependent potential, as well as a basis set of Gaussian-type functions with hybrid functionals for the approximation of exchange-correlation energy. The results of DFT calculations with the LDA, LDA+U, GGA, GGA+U, BLYP, B3P86, P3PW, BH-HP, KMLYP and B3LYP approximations are compared. It is shown that the hybrid functional B3LYP provides an accurate quantitative description of the structural, electronic and vibrational properties of ZnS and ZnSe in comparison with experimental data.
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