About: FP-APW plus lo calculations of the electronic and optical properties of alkali metal sulfides under pressure

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	The electronic and optical properties of M2S (M = Li, Na, K and Rb) compounds in the cubic antifluorite structure have been calculated, using a full relativistic version of the full-potential augmented plane-wave plus local orbitals method based on density functional theory, within both the local density approximation (LDA) and the generalized gradient approximation (GGA). Moreover, the Engel-Vosko GGA formalism (EV-GGA) is applied so as to optimize the corresponding potential for band structure calculations. The calculated equilibrium lattices and bulk moduli are in good agreement with the available data. Band structure, density of states, electron charge density and pressure coefficients of energy gaps are given. Results obtained for band structure using EV-GGA are larger than those with LDA and GGA. It is found that the spin-orbit coupling lifts the triple degeneracy at the Gamma point and the double degeneracy at the X point. The analysis of the electron charge density shows that the M-S bonds hav The electronic and optical properties of M2S (M = Li, Na, K and Rb) compounds in the cubic antifluorite structure have been calculated, using a full relativistic version of the full-potential augmented plane-wave plus local orbitals method based on density functional theory, within both the local density approximation (LDA) and the generalized gradient approximation (GGA). Moreover, the Engel-Vosko GGA formalism (EV-GGA) is applied so as to optimize the corresponding potential for band structure calculations. The calculated equilibrium lattices and bulk moduli are in good agreement with the available data. Band structure, density of states, electron charge density and pressure coefficients of energy gaps are given. Results obtained for band structure using EV-GGA are larger than those with LDA and GGA. It is found that the spin-orbit coupling lifts the triple degeneracy at the Gamma point and the double degeneracy at the X point. The analysis of the electron charge density shows that the M-S bonds hav (en)
Title	FP-APW plus lo calculations of the electronic and optical properties of alkali metal sulfides under pressure FP-APW plus lo calculations of the electronic and optical properties of alkali metal sulfides under pressure (en)
skos:prefLabel	FP-APW plus lo calculations of the electronic and optical properties of alkali metal sulfides under pressure FP-APW plus lo calculations of the electronic and optical properties of alkali metal sulfides under pressure (en)
skos:notation	RIV/60076658:12640/09:00010065!RIV10-MSM-12640___
http://linked.open...avai/riv/aktivita	Z
http://linked.open...avai/riv/aktivity	Z(MSM6007665808)
http://linked.open...iv/cisloPeriodika	9
http://linked.open...vai/riv/dodaniDat	2010
http://linked.open...aciTvurceVysledku	Reshak, Ali Hussain
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Jihočeská univerzita v Českých Budějovicích / Ústav fyzikální biologie
http://linked.open...dnocenehoVysledku	315482
http://linked.open...ai/riv/idVysledku	RIV/60076658:12640/09:00010065
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	GENERALIZED GRADIENT APPROXIMATION; STRUCTURAL PHASE-STABILITY; LITHIUM-ION BATTERIES; HARTREE-FOCK; AB-INITIO; NA2S; SOLIDS; LI2S; ANTIFLUORITE; TRANSITION (en)
http://linked.open.../riv/klicoveSlovo	ANTIFLUORITE LI2S LITHIUM-ION BATTERIES NA2S STRUCTURAL PHASE-STABILITY SOLIDS GENERALIZED GRADIENT APPROXIMATION AB-INITIO TRANSITION HARTREE-FOCK
http://linked.open...odStatuVydavatele	GB - Spojené království Velké Británie a Severního Irska
http://linked.open...ontrolniKodProRIV	[F87591430499]
http://linked.open...i/riv/nazevZdroje	Journal of Physics-Condensed Matter
http://linked.open...in/vavai/riv/obor	BO
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	8 (xsd:int)
http://linked.open...UplatneniVysledku	2009
http://linked.open...v/svazekPeriodika	21
http://linked.open...iv/tvurceVysledku	Reshak, Ali Hussain Khenata, R. Amrani, B. Bouhemadou, A. Rached, D. Khachai, H. Haddou, A. Soudini, B.
http://linked.open...ain/vavai/riv/wos	000263414800018
http://linked.open...n/vavai/riv/zamer	Fyzikální biologie -nové přístupy v biologickém výzkumu
issn	0953-8984
number of pages	9 (xsd:int)
http://localhost/t...ganizacniJednotka	12640
is http://linked.open...avai/riv/vysledek of	FP-APW plus lo calculations of the electronic and optical properties of alkali metal sulfides under pressure FP-APW plus lo calculations of the electronic and optical properties of alkali metal sulfides under pressure FP-APW plus lo calculations of the electronic and optical properties of alkali metal sulfides under pressure FP-APW plus lo calculations of the electronic and optical properties of alkali metal sulfides under pressure

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