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

Result code in 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>

Result on the web

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DOI - Digital Object Identifier

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Result language

angličtina

Original language name

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

Original language description

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

Czech name

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

Czech description

Představili jsme výsledky studieoptických vlastností směsí PbFX (X = Cl, Br, I) v jejich matlokitní struktuře použitím metody rozšířených vln (FP-LAPW).

Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

CF - Physical chemistry and theoretical chemistry

OECD FORD branch

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Project

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Continuities

Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year

2007

Confidentiality

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

Name of the periodical

Physical Review. B

ISSN

1098-0121

e-ISSN

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Volume of the periodical

60

Issue of the periodical within the volume

4

Country of publishing house

US - UNITED STATES

Number of pages

6

Pages from-to

463-468

UT code for WoS article

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EID of the result in the Scopus database

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