Quasiparticle electronic band structure of the alkali metal chalcogenides

Quasiparticle electronic band structure of the alkali metal chalcogenides

The electronic energy band spectra of the alkali metal chalcogenides M<sub>2</sub>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 fra...

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Main Authors: S.V. Syrotyuk, V.M. Shved
Format: Article
Language:English
Published: Institute for Condensed Matter Physics 2015-09-01
Series:Condensed Matter Physics
Subjects:
electronic structure
GGA
GWA
projector augmented wave method
dielectric constant
Online Access:http://dx.doi.org/10.5488/CMP.18.33702
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spelling doaj-c8f9587ef1f342a9a5ec44ec841a90622020-11-24T22:25:08ZengInstitute for Condensed Matter PhysicsCondensed Matter Physics1607-324X2015-09-011833370210.5488/CMP.18.33702 Quasiparticle electronic band structure of the alkali metal chalcogenidesS.V. SyrotyukV.M. ShvedThe electronic energy band spectra of the alkali metal chalcogenides M<sub>2</sub>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 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 M<sub>2</sub>A crystals, except Li<sub>2</sub>O.http://dx.doi.org/10.5488/CMP.18.33702 electronic structureGGAGWAprojector augmented wave methoddielectric constant
collection DOAJ
language English
format Article
sources DOAJ
author S.V. Syrotyuk
V.M. Shved
spellingShingle S.V. Syrotyuk
V.M. Shved
Quasiparticle electronic band structure of the alkali metal chalcogenides
Condensed Matter Physics
electronic structure
GGA
GWA
projector augmented wave method
dielectric constant
author_facet S.V. Syrotyuk
V.M. Shved
author_sort S.V. Syrotyuk
title Quasiparticle electronic band structure of the alkali metal chalcogenides
title_short Quasiparticle electronic band structure of the alkali metal chalcogenides
title_full Quasiparticle electronic band structure of the alkali metal chalcogenides
title_fullStr Quasiparticle electronic band structure of the alkali metal chalcogenides
title_full_unstemmed Quasiparticle electronic band structure of the alkali metal chalcogenides
title_sort quasiparticle electronic band structure of the alkali metal chalcogenides
publisher Institute for Condensed Matter Physics
series Condensed Matter Physics
issn 1607-324X
publishDate 2015-09-01
description The electronic energy band spectra of the alkali metal chalcogenides M<sub>2</sub>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 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 M<sub>2</sub>A crystals, except Li<sub>2</sub>O.
topic electronic structure
GGA
GWA
projector augmented wave method
dielectric constant
url http://dx.doi.org/10.5488/CMP.18.33702
work_keys_str_mv AT svsyrotyuk quasiparticleelectronicbandstructureofthealkalimetalchalcogenides
AT vmshved quasiparticleelectronicbandstructureofthealkalimetalchalcogenides
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