Density functional calculation for the first and second harmonic generation of the chalcopyrite Ga(2)AsSb
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12640%2F11%3A43882150" target="_blank" >RIV/60076658:12640/11:43882150 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1016/j.commatsci.2010.10.026" target="_blank" >http://dx.doi.org/10.1016/j.commatsci.2010.10.026</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.commatsci.2010.10.026" target="_blank" >10.1016/j.commatsci.2010.10.026</a>
Alternative languages
Result language
angličtina
Original language name
Density functional calculation for the first and second harmonic generation of the chalcopyrite Ga(2)AsSb
Original language description
An ab initio study of the band structure, density of states, topology of the electron density and the spectral features of the linear and non-linear optical properties of the Ga(2)AsSb chalcopyrite are presented. The lattice parameters (a, c), the internal structure parameter, u, describing the position of Ga atom and the (c/a) ratio are optimized. The covalent bonding character is predicted via analyzing the electron density at the equilibrium geometry. The linear optical properties namely the real andimaginary parts of dielectric function, reflectivity, electron energy loss function and refractive index are calculated. This compound has a large uniaxial dielectric anisotropy and a large negative birefringence. Based on the density functional theorythe non-linear optical properties are calculated and their spectra are analyzed.
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
BO - Biophysics
OECD FORD branch
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Result continuities
Project
<a href="/en/project/ED2.1.00%2F01.0024" target="_blank" >ED2.1.00/01.0024: South Bohemian Research Center of Aquaculture and Biodiversity of Hydrocenoses</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)
Others
Publication year
2011
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Computational Materials Science
ISSN
0927-0256
e-ISSN
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Volume of the periodical
50
Issue of the periodical within the volume
3
Country of publishing house
NL - THE KINGDOM OF THE NETHERLANDS
Number of pages
7
Pages from-to
886-892
UT code for WoS article
000287167500013
EID of the result in the Scopus database
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