Thermoelectric, band structure, chemical bonding and dispersion of optical constants of new metal chalcogenides Ba4CuGa5Q12 (Q=S, Se)

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23640%2F14%3A43923975" target="_blank" >RIV/49777513:23640/14:43923975 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1016/j.jmmm.2014.02.002" target="_blank" >http://dx.doi.org/10.1016/j.jmmm.2014.02.002</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.jmmm.2014.02.002" target="_blank" >10.1016/j.jmmm.2014.02.002</a>

Result language
angličtina
Original language name
Thermoelectric, band structure, chemical bonding and dispersion of optical constants of new metal chalcogenides Ba4CuGa5Q12 (Q=S, Se)
Original language description
The electronic structure and dispersion of optical constants of the Ba4CuGa5S12 and Ba4CuGa5Se12 compounds were calculated by the first-principles full-potential linearized augmented plane wave (FPLAPW) method. We employed the local density approximation(LDA), generalized gradient approximation (GGA) and Engel-Vosko GGA (EVGGA) to calculate the electronic structures, Fermi surface, thermoelectric, chemical bonding and dispersion of optical constants of these compounds. By investigating the influence ofreplacing S by Se, it has been found that the charge density around 'Ga' is greater in Ba4CuGa5Se12 than Ba4CuGa5S12. Fermi surface of Ba4CuGa5S12 consists of an electronic sheet only because there is no empty region while Ba4CuGa5Se12 contains both holes and electronic sheets because this compound contains both empty and shaded region. As we replace S by Se the heights of the peaks decreases as a results the reflectivity also decreases. It is noticed that the reflectivity is over 68% (
Czech name
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Czech description
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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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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)

Publication year
2014
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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