Electronic band structure and optoelectronic properties of SrCu2X2 (X = As, Sb): DFT calculation
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23640%2F14%3A43922295" target="_blank" >RIV/49777513:23640/14:43922295 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1007/s10853-014-8230-3" target="_blank" >http://dx.doi.org/10.1007/s10853-014-8230-3</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1007/s10853-014-8230-3" target="_blank" >10.1007/s10853-014-8230-3</a>
Alternative languages
Result language
angličtina
Original language name
Electronic band structure and optoelectronic properties of SrCu2X2 (X = As, Sb): DFT calculation
Original language description
All-electron-full potential linear-augmented plane wave method with Engel Vosko approximation was used for calculating the electronic structure, Fermi surface, and optical properties of SrCu2X2 (X = As, Sb). The calculated band structure and Fermi surface show that the metallic behavior of SrCu2X2 increases as one move from As to Sb. The calculated partial density of states shows that As-s/p/d, Cu-s/p, and Sr-s/p/d states are forming the Fermi surface for SrCu2As2, whereas Sb-s/p/d, Cu-s/p, and Sr-s/p/dstates are forming the Fermi surface for SrCu2Sb2. The calculated densities of states at Fermi level and electronic specific heat are 14.2 (42.57) states/Ryd-cell and 2.60 (7.37) mJ/mol K2 for SrCu2As2 (SrCu2Sb2). The complex optical dielectric function's dispersion and the related optical properties such as refractive indices, extension coefficient, absorption coefficient, reflectivity, energy loss function, and optical conductivity were calculated and discussed in detail. The optical
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
BE - Theoretical physics
OECD FORD branch
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Result continuities
Project
<a href="/en/project/ED2.1.00%2F03.0088" target="_blank" >ED2.1.00/03.0088: Centre of the New Technologies and Materials</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2014
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Materials Science
ISSN
0022-2461
e-ISSN
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Volume of the periodical
49
Issue of the periodical within the volume
14
Country of publishing house
US - UNITED STATES
Number of pages
10
Pages from-to
5208-5217
UT code for WoS article
000335451700054
EID of the result in the Scopus database
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