Condensed Matter Physics, 2015, vol. 18, No. 3, p. 33702
DOI:10.5488/CMP.18.33702           arXiv:1510.06546

Title: Quasiparticle electronic band structure of the alkali metal chalcogenides
  S.V. Syrotyuk Oles Honchar Dnipropetrovsk National University, 72 Gagarin Ave., 49010 Dnipropetrovsk, Ukraine) ,
  V.M. Shved (Lviv Polytechnic National University, 12 S. Bandera Str., 79013 Lviv, Ukraine)

The electronic energy band spectra of the alkali metal chalcogenides M2A (M: Li, Na, K, Rb; A: O, S, Se, Te) 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 GGA framework. Further, on the basis of these results the quasiparticle energies of electrons as well as the dielectric constants were obtained in the approximation GW. The calculations based on the Green's function have been originally done for all the considered M2A crystals, except Li2O.

Key words: electronic structure, GGA, GWA, projector augmented wave method, dielectric constant
PACS: 71.15.Mb, 71.15.Ap, 71.15.Nc, 71.20.Nr, 78.20.Ci, 71.15.Qe

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