Quasiparticle electronic band structure of the alkali metal chalcogenides

Abstract

The electronic energy band spectra of the alkali metal chalcogenides M$_2$A (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 (the generalized gradient approximation) framework. Further, on the basis of these results the quasiparticle energies of electrons as well as the dielectric constants were obtained in the GW approximation. The calculations based on the Green's function have been originally done for all the considered M$_2$A crystals, except Li$_2$O.