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

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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% (

Název v anglickém jazyce

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

Popis výsledku anglicky

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% (

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

Journal of Magnetism and Magnetic Materials

ISSN

0304-8853

e-ISSN

—

Svazek periodika

362

Číslo periodika v rámci svazku

srpen 2014

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

12

Strana od-do

204-215

Kód UT WoS článku

000334764500032

EID výsledku v databázi Scopus

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