About: Structural, electronic and optical properties of SrCl2 under hydrostatic stress

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	The results of first-principles theoretical study of the structural, electronic and optical properties of SrCl2 in its cubic structure, have been performed using the full-potential linear augmented plane-wave method plus local orbitals (FP-APW+lo) as implemented in the WIEN2k code. In this approach both the local density approximation (LDA) and the generalized gradient approximation (GGA) are used for the exchange-correlation (XC) potential. Also we have used the Engel-Vosko GGA formalism, which optimizes the corresponding potential for band structure calculations. We performed these calculations with and without spin-orbit interactions. Including spin-orbit coupling cause to lifts the triple degeneracy at Gamma point and a double degeneracy at X point. Results are given for structural properties. The pressure dependence of elastic constants and band gaps are investigated. The dielectric function, reflectivity spectra and refractive index are calculated up to 30 eV. The results of first-principles theoretical study of the structural, electronic and optical properties of SrCl2 in its cubic structure, have been performed using the full-potential linear augmented plane-wave method plus local orbitals (FP-APW+lo) as implemented in the WIEN2k code. In this approach both the local density approximation (LDA) and the generalized gradient approximation (GGA) are used for the exchange-correlation (XC) potential. Also we have used the Engel-Vosko GGA formalism, which optimizes the corresponding potential for band structure calculations. We performed these calculations with and without spin-orbit interactions. Including spin-orbit coupling cause to lifts the triple degeneracy at Gamma point and a double degeneracy at X point. Results are given for structural properties. The pressure dependence of elastic constants and band gaps are investigated. The dielectric function, reflectivity spectra and refractive index are calculated up to 30 eV. (en)
Title	Structural, electronic and optical properties of SrCl2 under hydrostatic stress Structural, electronic and optical properties of SrCl2 under hydrostatic stress (en)
skos:prefLabel	Structural, electronic and optical properties of SrCl2 under hydrostatic stress Structural, electronic and optical properties of SrCl2 under hydrostatic stress (en)
skos:notation	RIV/67179843:_____/08:00343314!RIV11-AV0-67179843
http://linked.open...avai/riv/aktivita	Z
http://linked.open...avai/riv/aktivity	Z(AV0Z60870520), Z(MSM6007665808)
http://linked.open...iv/cisloPeriodika	2
http://linked.open...vai/riv/dodaniDat	2011
http://linked.open...aciTvurceVysledku	AL- JAARY, Ali Reshak
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	Centrum výzkumu globální změny AV ČR, v. v. i.
http://linked.open...dnocenehoVysledku	397776
http://linked.open...ai/riv/idVysledku	RIV/67179843:_____/08:00343314
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	generalized gradient aproximation; elastic properties; high-pressure; emision-spectra (en)
http://linked.open.../riv/klicoveSlovo	emision-spectra generalized gradient aproximation elastic properties high-pressure
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[763C0E246627]
http://linked.open...i/riv/nazevZdroje	European Physical Journal B
http://linked.open...in/vavai/riv/obor	BO
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	7 (xsd:int)
http://linked.open...UplatneniVysledku	2008
http://linked.open...v/svazekPeriodika	61
http://linked.open...iv/tvurceVysledku	Baltache, H. Khenata, R. Amrani, B. Bouhemadou, A. Ameri, M. Reshak, Ali H Benmimoun, Y.
http://linked.open...ain/vavai/riv/wos	000253216400008
http://linked.open...n/vavai/riv/zamer	Spatial and functional dynamics of biological, ecological and socio-economic systems interacting with global climatic change Fyzikální biologie -nové přístupy v biologickém výzkumu
issn	1434-6028
number of pages	6 (xsd:int)

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