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Statements

Subject Item
n2:RIV%2F67179843%3A_____%2F08%3A00343314%21RIV11-AV0-67179843
rdf:type
skos:Concept n17:Vysledek
dcterms: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.
dcterms:title
Structural, electronic and optical properties of SrCl2 under hydrostatic stress Structural, electronic and optical properties of SrCl2 under hydrostatic stress
skos:prefLabel
Structural, electronic and optical properties of SrCl2 under hydrostatic stress Structural, electronic and optical properties of SrCl2 under hydrostatic stress
skos:notation
RIV/67179843:_____/08:00343314!RIV11-AV0-67179843
n3:aktivita
n8:Z
n3:aktivity
Z(AV0Z60870520), Z(MSM6007665808)
n3:cisloPeriodika
2
n3:dodaniDat
n12:2011
n3:domaciTvurceVysledku
n7:5751586
n3:druhVysledku
n13:J
n3:duvernostUdaju
n6:S
n3:entitaPredkladatele
n16:predkladatel
n3:idSjednocenehoVysledku
397776
n3:idVysledku
RIV/67179843:_____/08:00343314
n3:jazykVysledku
n15:eng
n3:klicovaSlova
generalized gradient aproximation; elastic properties; high-pressure; emision-spectra
n3:klicoveSlovo
n9:elastic%20properties n9:high-pressure n9:emision-spectra n9:generalized%20gradient%20aproximation
n3:kodStatuVydavatele
US - Spojené státy americké
n3:kontrolniKodProRIV
[763C0E246627]
n3:nazevZdroje
European Physical Journal B
n3:obor
n10:BO
n3:pocetDomacichTvurcuVysledku
1
n3:pocetTvurcuVysledku
7
n3:rokUplatneniVysledku
n12:2008
n3:svazekPeriodika
61
n3:tvurceVysledku
Khenata, R. Benmimoun, Y. Bouhemadou, A. Amrani, B. Reshak, Ali H Baltache, H. Ameri, M.
n3:wos
000253216400008
n3:zamer
n11:MSM6007665808 n11:AV0Z60870520
s:issn
1434-6028
s:numberOfPages
6