Structural, electronic and optical properties of SrCl2 under hydrostatic stress
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12640%2F08%3A00009337" target="_blank" >RIV/60076658:12640/08:00009337 - isvavai.cz</a>
Alternative codes found
RIV/67179843:_____/08:00343314
Result on the web
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DOI - Digital Object Identifier
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Alternative languages
Result language
angličtina
Original language name
Structural, electronic and optical properties of SrCl2 under hydrostatic stress
Original language 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. Also we calculated
Czech name
Struktura, elektrické a optické vlastnosti SrCl2 při hydrostatickém stresu
Czech description
Výsledky prvních principů teoretických studií strukturálních, elektrických a optických vlastností SrCl2 v jeho krystalické struktuře byly provedeny použitím metody ?the full-potential linear augmented plane wave method? realizovanou kódem WIEN2k s vylepšením orbitalů (FP-APW+lo). Užili jsme ?Engel-Vosko GGA? formule, která optimalizuje odpovídající potenciál počítání struktury. Tyto výpočtu jsme provedli s a bez spin-orbitalové interakce.
Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
BO - Biophysics
OECD FORD branch
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Result continuities
Project
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Continuities
Z - Vyzkumny zamer (s odkazem do CEZ)
Others
Publication year
2008
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
European Physical Journal B
ISSN
1434-6028
e-ISSN
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Volume of the periodical
61
Issue of the periodical within the volume
2
Country of publishing house
US - UNITED STATES
Number of pages
7
Pages from-to
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UT code for WoS article
000253216400008
EID of the result in the Scopus database
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