Electronic, optical and thermoelectric properties of Ce3PdIn11 and Ce5Pd2In19: An ab initio study
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23640%2F14%3A43922651" target="_blank" >RIV/49777513:23640/14:43922651 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1016/j.intermet.2014.08.001" target="_blank" >http://dx.doi.org/10.1016/j.intermet.2014.08.001</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.intermet.2014.08.001" target="_blank" >10.1016/j.intermet.2014.08.001</a>
Alternative languages
Result language
angličtina
Original language name
Electronic, optical and thermoelectric properties of Ce3PdIn11 and Ce5Pd2In19: An ab initio study
Original language description
Density functional calculations with Engel and Vosko generalized gradient approximation are applied to investigate the electronic, optical and thermoelectric properties of Ce3PdIn11 and Ce5Pd2In19 compounds. Analysis of the calculated band structure of Ce3PdIn11 and Ce5Pd2In19 demonstrates their metallic character. The calculated densities of states N(EF) of Ce3PdIn11 and Ce5Pd2In19 at the Fermi level are 19.60 states/eV and 33.50 states/eV, respectively. The bonding nature in these compounds is discussed via the calculated contour map of the charge density in (1 1 0) crystallographic plane. Imaginary parts of the complex dielectric function show considerable isotropy between 3 and 14 eV Ce3PdIn11 have large dielectric constant. Thermoelectric properties results reveal that both compounds possess high Seebeck coefficient and electrical conductivity at high temperature. This is the first quantitative theoretical prediction of the theremoelectric properties for these investigated compoun
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
Inermetallics
ISSN
0966-9795
e-ISSN
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Volume of the periodical
55
Issue of the periodical within the volume
prosinec 2014
Country of publishing house
GB - UNITED KINGDOM
Number of pages
11
Pages from-to
184-194
UT code for WoS article
000342870800025
EID of the result in the Scopus database
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