Electronic, optical and thermoelectric properties of Ce3PdIn11 and Ce5Pd2In19: An ab initio study

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

Electronic, optical and thermoelectric properties of Ce3PdIn11 and Ce5Pd2In19: An ab initio study

Popis výsledku v původním jazyce

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

Název v anglickém jazyce

Electronic, optical and thermoelectric properties of Ce3PdIn11 and Ce5Pd2In19: An ab initio study

Popis výsledku anglicky

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

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

BE - Teoretická fyzika

OECD FORD obor

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Projekt

<a href="/cs/project/ED2.1.00%2F03.0088" target="_blank" >ED2.1.00/03.0088: Centrum nových technologií a materiálů (CENTEM)</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2014

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Inermetallics

ISSN

0966-9795

e-ISSN

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Svazek periodika

55

Číslo periodika v rámci svazku

prosinec 2014

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

11

Strana od-do

184-194

Kód UT WoS článku

000342870800025

EID výsledku v databázi Scopus

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