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The GW electronic structure of cubic RbMF 3 perovskites (M=Be, Mg, Ca, Sr, Ba)

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  • Stepan Syrotyuk
  • Vira Shved

Abstract

The electronic energy band spectra of cubic RbMF 3 perovskites (M=Be, Mg, Ca, Sr, Ba) have been evaluated within the projector augmented waves (PAW) approach by means of the ABINIT code. The Kohn-Sham single-particle states have been found in the LDA framework. Our parameters of the electron energy bands obtained in the LDA are in good agreement with the published results of other authors. The calculated GW band gaps and dielectric constants are well compared with the available experimental data. The quasiparticle energies and density of states of electrons as well as the dielectric constants were obtained in the approximation GW for the first time. Copyright EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg 2015

Suggested Citation

  • Stepan Syrotyuk & Vira Shved, 2015. "The GW electronic structure of cubic RbMF 3 perovskites (M=Be, Mg, Ca, Sr, Ba)," The European Physical Journal B: Condensed Matter and Complex Systems, Springer;EDP Sciences, vol. 88(9), pages 1-8, September.
    • Handle: RePEc:spr:eurphb:v:88:y:2015:i:9:p:1-8:10.1140/epjb/e2015-60107-5
    DOI: 10.1140/epjb/e2015-60107-5
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    Solid State and Materials;

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