Quasiparticle electronic band structure of the alkali metal chalcogenides

TL;DR

This study investigates the electronic band structures of alkali metal chalcogenides using advanced computational methods, providing detailed quasiparticle energies and dielectric properties for a series of compounds.

Contribution

It applies the PAW approach with GGA and GW approximations to systematically evaluate the electronic properties of alkali metal chalcogenides.

Findings

Quasiparticle energies and dielectric constants calculated for all compounds.

First-time GW calculations performed for these materials.

Provides comprehensive electronic structure data for 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.