Transport properties of APdCu(Se2)(Se3) (A = K and Rb): new quaternary copper palladium polyselenides

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23640%2F14%3A43922652" target="_blank" >RIV/49777513:23640/14:43922652 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1039/c4ra02465f" target="_blank" >http://dx.doi.org/10.1039/c4ra02465f</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1039/c4ra02465f" target="_blank" >10.1039/c4ra02465f</a>

Result language
angličtina
Original language name
Transport properties of APdCu(Se2)(Se3) (A = K and Rb): new quaternary copper palladium polyselenides
Original language description
The electronic structure, effective mass, optical properties and electrical transport oefficients of APdCu(Se2)(Se3) (where A = K and Rb), a new quaternary copper palladium polyselenide, were investigated using a density functional theory calculation within a generalized gradient approximation (GGA) plus the Hubbard term (U) (GGA + U). The electronic band structure shows that the calculated compounds have a direct band gap. From the partial density of states we found that, at an energy of -5.0 eV: (1) the Pd-s state strongly hybridizes with the Se-p state; (2) near the Fermi level the Se-p state hybridizes with the Cu-p state; and (3) at the lower conduction band the Pd-s state forms a strong hybridization with the Cu-s state. The investigation of electronic charge density shows that the Pd-Se and Cu-Se atoms form weak covalent bonds and have strong ionicity, whereas the K/Pd atoms exhibit pure ionic bonding. We also calculated the dielectric function, refractive index, extinction coef
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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