První principy výpočtu elastických (ohebných), elektronických a optických vlastností the filled skutterudites CeFe4P12 and ThFe4P12

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F67179843%3A_____%2F07%3A00098077" target="_blank" >RIV/67179843:_____/07:00098077 - isvavai.cz</a>

Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

First-principles calculations of the elastic, electronic, and optical properties of the filled skutterudites CeFe4P12 and ThFe4P12

Popis výsledku v původním jazyce

The complex density-functional theory calculations of structural, electronic, and optical properties for two principal representatives of the filled skutterudites CeFe4P12 and ThFe4P12 have been reported using the full-potential linearized augmented plane-wave method plus local orbitals, as implemented in the WIEN2K code. In this approach, the local-density approximation is used for the exchange-correlation potential. We performed these calculations with and without spin-orbit interactions. Results aregiven for lattice constant, bulk modulus, and its pressure derivative. Band structure, density of states, pressure coefficients of energy gaps, and refractive indices are also given. We note that both CeFe4P12 and ThFe4P12 are semiconductors with indirect and direct energy gaps, respectively. The valence-band maximum is located at Gamma for both compounds, whereas the conduction-band minimum is located at Gamma for ThFe4P12 and at N for CeFe4P12. Our results are compared with previous th

Název v anglickém jazyce

First-principles calculations of the elastic, electronic, and optical properties of the filled skutterudites CeFe4P12 and ThFe4P12

Popis výsledku anglicky

The complex density-functional theory calculations of structural, electronic, and optical properties for two principal representatives of the filled skutterudites CeFe4P12 and ThFe4P12 have been reported using the full-potential linearized augmented plane-wave method plus local orbitals, as implemented in the WIEN2K code. In this approach, the local-density approximation is used for the exchange-correlation potential. We performed these calculations with and without spin-orbit interactions. Results aregiven for lattice constant, bulk modulus, and its pressure derivative. Band structure, density of states, pressure coefficients of energy gaps, and refractive indices are also given. We note that both CeFe4P12 and ThFe4P12 are semiconductors with indirect and direct energy gaps, respectively. The valence-band maximum is located at Gamma for both compounds, whereas the conduction-band minimum is located at Gamma for ThFe4P12 and at N for CeFe4P12. Our results are compared with previous th

Druh

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

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

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Návaznosti

Z - Vyzkumny zamer (s odkazem do CEZ)

Rok uplatnění

2007

Kód důvěrnosti údajů

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

Název periodika

Physical Review. B

ISSN

1098-0121

e-ISSN

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Svazek periodika

60

Číslo periodika v rámci svazku

4

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

6

Strana od-do

463-468

Kód UT WoS článku

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EID výsledku v databázi Scopus

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