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AB INITIO INVESTIGATION OF ELECTRONIC AND VIBRATIONAL PROPERTIES OF ZnS AND ZnSe CRYSTALS BY DIFFERENT XC-FUNCTIONALS

D. M. POPOVA

Institute of Spectroscopy of RAS, Troitsk Moscow region, Fizicheskaya Str. 5, 142190, Russia

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B. N. MAVRIN

Institute of Spectroscopy of RAS, Troitsk Moscow region, Fizicheskaya Str. 5, 142190, Russia

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, and

A. V. SOLOV'YOV

Frankfurt Institute for Advanced Studies, Ruth-Moufang Str. 1, 60438 Frankfurt am Main, Germany

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https://doi.org/10.1142/S0217979209053199Cited by:5 (Source: Crossref)

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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