Specific Features of Li5La3M2O12 (M = Nb, Ta) Single Crystals: Electrolyte for Solid States Batteries

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23640%2F14%3A43922656" target="_blank" >RIV/49777513:23640/14:43922656 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1166/sam.2014.1931" target="_blank" >http://dx.doi.org/10.1166/sam.2014.1931</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1166/sam.2014.1931" target="_blank" >10.1166/sam.2014.1931</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Specific Features of Li5La3M2O12 (M = Nb, Ta) Single Crystals: Electrolyte for Solid States Batteries

Popis výsledku v původním jazyce

Density functional theory and Boltzmann transport equations are employed to calculate the termoelectric transport coefficients, electronic structure and optical properties of bulk garnet-like oxides Li5La3M2O12 (M=Nb,Ta) single crystals. The calculated energy band structure and density of states disclose a metallic nature for both compounds. Li5La3Nb2O12 possesses a greater density of states around Fermi level than Li5La3Ta2O12, which is due to the Nb/Ta-d states. The calculated electronic charge density of both compounds indicates a dominant ionic character of chemical bonding. Optical susceptibilities, including the real and imaginary parts of the optical dielectric functions, reflectivity and energy loss function, are calculated. The reflectivity ofthe investigated compounds reaches 60% in the UV region. The maximum peaks in the energy loss function are due to the plasmon resonance with the decreasing energy of electrons instead of surface plasmon loss. The Seebeck coefficients, po

Název v anglickém jazyce

Specific Features of Li5La3M2O12 (M = Nb, Ta) Single Crystals: Electrolyte for Solid States Batteries

Popis výsledku anglicky

Density functional theory and Boltzmann transport equations are employed to calculate the termoelectric transport coefficients, electronic structure and optical properties of bulk garnet-like oxides Li5La3M2O12 (M=Nb,Ta) single crystals. The calculated energy band structure and density of states disclose a metallic nature for both compounds. Li5La3Nb2O12 possesses a greater density of states around Fermi level than Li5La3Ta2O12, which is due to the Nb/Ta-d states. The calculated electronic charge density of both compounds indicates a dominant ionic character of chemical bonding. Optical susceptibilities, including the real and imaginary parts of the optical dielectric functions, reflectivity and energy loss function, are calculated. The reflectivity ofthe investigated compounds reaches 60% in the UV region. The maximum peaks in the energy loss function are due to the plasmon resonance with the decreasing energy of electrons instead of surface plasmon loss. The Seebeck coefficients, po

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

Science of Advanced Materials

ISSN

1947-2935

e-ISSN

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Svazek periodika

6

Číslo periodika v rámci svazku

8

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

11

Strana od-do

1716-1726

Kód UT WoS článku

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EID výsledku v databázi Scopus

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