Electronic and optical properties under pressure effect of alkali metal oxides

Abstract : We report results of first-principles calculations for the electronic and optical properties under pressure effect of Li 2O, Na 2O, Ki 2O and Rb 2O compounds in the cubic antifluorite structure, using a full relativistic version of the full-potential augmented plane-wave plus local orbitals (FP-APW+lo) method based on density functional theory, within the local density approximation (LDA) and the generalized gradient approximation (GGA). Moreover, the alternative form of GGA proposed by Engel and Vosko (GGA-EV) is also used for band structure calculations. The calculated equilibrium lattices and bulk moduli are in good agreement with the available data. Band structure, density of states, and pressure coefficients of the fundamental energy gap are given. The critical point structure of the frequency dependent complex dielectric function is also calculated and analyzed to identify the optical transitions. The pressure dependence of the static optical dielectric constant is also investigated. © 2008 Springer-Verlag.
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European Physical Journal B: Condensed Matter and Complex Systems, Springer-Verlag, 2008, 64 (1), pp.35-42. 〈10.1140/epjb/e2008-00286-6〉
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Soumis le : mercredi 4 octobre 2017 - 19:07:01
Dernière modification le : mardi 11 décembre 2018 - 16:48:07

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M. Moakafi, R. Khenata, A. Bouhemadou, H. Khachai, B. Amrani, et al.. Electronic and optical properties under pressure effect of alkali metal oxides. European Physical Journal B: Condensed Matter and Complex Systems, Springer-Verlag, 2008, 64 (1), pp.35-42. 〈10.1140/epjb/e2008-00286-6〉. 〈hal-01610585〉

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