Pásová energie a termoelektricita skutteruditů LaFe4Sb12 a CeFe4Sb12

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F67179843%3A_____%2F07%3A00098073" target="_blank" >RIV/67179843:_____/07:00098073 - 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

Band energy and thermoelectricity of filled skutterudites LaFe4Sb12 and CeFe4Sb12

Popis výsledku v původním jazyce

Complex density functional theory (DFT) calculations of band energy structure and density of states for two principal representatives of the filled skutterudites LaFe4Sb12 and CeFe4Sb12 have been performed using the tight-binding, linear muffin-tin orbital (TB-LMTO) and full potential linear augmented plane wave (FP-LAPW) methods to clarify origin of thermoelecticity. Both methods were used within a framework of the LDA approach. We have found that both methods show similar band energy dispersion features with minor differences. Particularly, LaFe4Sb12 is metallic with a band crossing two times the Fermi level with direct energy gap equal to about 0.81 eV Whereas CeFe4Sb12 is a semiconductor with indirect energy gap equal to about 0.66 eV. Our calculations performed for density of electronic states near the Fermi energy level show that the large thermopower at room temperature originates from the d Fe states hybridized with the p states of Sb and that there is no contribution from the

Název v anglickém jazyce

Band energy and thermoelectricity of filled skutterudites LaFe4Sb12 and CeFe4Sb12

Popis výsledku anglicky

Complex density functional theory (DFT) calculations of band energy structure and density of states for two principal representatives of the filled skutterudites LaFe4Sb12 and CeFe4Sb12 have been performed using the tight-binding, linear muffin-tin orbital (TB-LMTO) and full potential linear augmented plane wave (FP-LAPW) methods to clarify origin of thermoelecticity. Both methods were used within a framework of the LDA approach. We have found that both methods show similar band energy dispersion features with minor differences. Particularly, LaFe4Sb12 is metallic with a band crossing two times the Fermi level with direct energy gap equal to about 0.81 eV Whereas CeFe4Sb12 is a semiconductor with indirect energy gap equal to about 0.66 eV. Our calculations performed for density of electronic states near the Fermi energy level show that the large thermopower at room temperature originates from the d Fe states hybridized with the p states of Sb and that there is no contribution from the

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

Journal of Alloys and Compounds

ISSN

0925-8388

e-ISSN

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Svazek periodika

437

Číslo periodika v rámci svazku

1-2

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

8

Strana od-do

39-46

Kód UT WoS článku

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EID výsledku v databázi Scopus

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