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- W2341909636 abstract "Electronic band structure and optical properties of zinc monochalcogenides with zinc-blende- and wurtzite-type structures were studied using the ab initio density functional method within the local-density approximation (LDA), generalized-gradient approximation, and $mathrm{LDA}+U$ approaches. Calculations of the optical spectra have been performed for the energy range $0--20phantom{rule{0.3em}{0ex}}mathrm{eV}$, with and without including spin-orbit coupling. Reflectivity, absorption and extinction coefficients, and refractive index have been computed from the imaginary part of the dielectric function using the Kramers-Kronig transformations. A rigid shift of the calculated optical spectra is found to provide a good first approximation to reproduce experimental observations for almost all the zinc monochalcogenide phases considered. By inspection of the calculated and experimentally determined band-gap values for the zinc monochalcogenide series, the band gap of ZnO with zinc-blende structure has been estimated." @default.
- W2341909636 created "2016-06-24" @default.
- W2341909636 creator A5031433543 @default.
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- W2341909636 date "2007-04-06" @default.
- W2341909636 modified "2023-10-10" @default.
- W2341909636 title "Electronic structure and optical properties of<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mrow><mml:mi mathvariant=normal>Zn</mml:mi><mml:mi>X</mml:mi></mml:mrow></mml:math>(<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mrow><mml:mi>X</mml:mi><mml:mo>=</mml:mo><mml:mi mathvariant=normal>O</mml:mi><mml:mo>,</mml:mo></mml:mrow></mml:math>S, Se, Te): A density functional study" @default.
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- W2341909636 doi "https://doi.org/10.1103/physrevb.75.155104" @default.
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