Electronic band structure and optoelectronic properties of SrCu2X2 (X = As, Sb): DFT calculation

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23640%2F14%3A43922295" target="_blank" >RIV/49777513:23640/14:43922295 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1007/s10853-014-8230-3" target="_blank" >http://dx.doi.org/10.1007/s10853-014-8230-3</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1007/s10853-014-8230-3" target="_blank" >10.1007/s10853-014-8230-3</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Electronic band structure and optoelectronic properties of SrCu2X2 (X = As, Sb): DFT calculation

Popis výsledku v původním jazyce

All-electron-full potential linear-augmented plane wave method with Engel Vosko approximation was used for calculating the electronic structure, Fermi surface, and optical properties of SrCu2X2 (X = As, Sb). The calculated band structure and Fermi surface show that the metallic behavior of SrCu2X2 increases as one move from As to Sb. The calculated partial density of states shows that As-s/p/d, Cu-s/p, and Sr-s/p/d states are forming the Fermi surface for SrCu2As2, whereas Sb-s/p/d, Cu-s/p, and Sr-s/p/dstates are forming the Fermi surface for SrCu2Sb2. The calculated densities of states at Fermi level and electronic specific heat are 14.2 (42.57) states/Ryd-cell and 2.60 (7.37) mJ/mol K2 for SrCu2As2 (SrCu2Sb2). The complex optical dielectric function's dispersion and the related optical properties such as refractive indices, extension coefficient, absorption coefficient, reflectivity, energy loss function, and optical conductivity were calculated and discussed in detail. The optical

Název v anglickém jazyce

Electronic band structure and optoelectronic properties of SrCu2X2 (X = As, Sb): DFT calculation

Popis výsledku anglicky

All-electron-full potential linear-augmented plane wave method with Engel Vosko approximation was used for calculating the electronic structure, Fermi surface, and optical properties of SrCu2X2 (X = As, Sb). The calculated band structure and Fermi surface show that the metallic behavior of SrCu2X2 increases as one move from As to Sb. The calculated partial density of states shows that As-s/p/d, Cu-s/p, and Sr-s/p/d states are forming the Fermi surface for SrCu2As2, whereas Sb-s/p/d, Cu-s/p, and Sr-s/p/dstates are forming the Fermi surface for SrCu2Sb2. The calculated densities of states at Fermi level and electronic specific heat are 14.2 (42.57) states/Ryd-cell and 2.60 (7.37) mJ/mol K2 for SrCu2As2 (SrCu2Sb2). The complex optical dielectric function's dispersion and the related optical properties such as refractive indices, extension coefficient, absorption coefficient, reflectivity, energy loss function, and optical conductivity were calculated and discussed in detail. The optical

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 Materials Science

ISSN

0022-2461

e-ISSN

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Svazek periodika

49

Číslo periodika v rámci svazku

14

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

10

Strana od-do

5208-5217

Kód UT WoS článku

000335451700054

EID výsledku v databázi Scopus

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