Copper-Intercalated TiS2: Electrode Materials for Rechargeable Batteries as Future Power Resources

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12640%2F09%3A00010067" target="_blank" >RIV/60076658:12640/09:00010067 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/67179843:_____/09:00343217

Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

Copper-Intercalated TiS2: Electrode Materials for Rechargeable Batteries as Future Power Resources

Popis výsledku v původním jazyce

We report results of first-principles total-energy calculations of structural and optical properties of the TiS2 sin ale crystals intercalated with copper. Calculations have been performed using an all-electron, full potential, linearized, augmented, plane-wave method based on density functional theory using generalized gradient approximation for the exchange correlation energy functional. To complete the fundamental characteristics of these compounds, we have calculated and analyzed their linear optical susceptibilities. We demonstrate the efficiency of using a full potential on the band structure, density of states, and the optical properties. We compare our results of the intercalated Cu in different sites and concentrations with the host TiS2 compound to ascertain the effect of Cu intercalation on the electronic and optical properties. Our calculations have shown that the electronic and optical properties are influenced significantly by the location and concentration of the Cu inte

Název v anglickém jazyce

Copper-Intercalated TiS2: Electrode Materials for Rechargeable Batteries as Future Power Resources

Popis výsledku anglicky

We report results of first-principles total-energy calculations of structural and optical properties of the TiS2 sin ale crystals intercalated with copper. Calculations have been performed using an all-electron, full potential, linearized, augmented, plane-wave method based on density functional theory using generalized gradient approximation for the exchange correlation energy functional. To complete the fundamental characteristics of these compounds, we have calculated and analyzed their linear optical susceptibilities. We demonstrate the efficiency of using a full potential on the band structure, density of states, and the optical properties. We compare our results of the intercalated Cu in different sites and concentrations with the host TiS2 compound to ascertain the effect of Cu intercalation on the electronic and optical properties. Our calculations have shown that the electronic and optical properties are influenced significantly by the location and concentration of the Cu inte

Druh

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

CEP obor

BO - Biofyzika

OECD FORD obor

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Projekt

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Návaznosti

Z - Vyzkumny zamer (s odkazem do CEZ)

Rok uplatnění

2009

Kód důvěrnosti údajů

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

Název periodika

Journal of Physical Chemistry A

ISSN

1089-5639

e-ISSN

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Svazek periodika

113

Číslo periodika v rámci svazku

8

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

11

Strana od-do

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Kód UT WoS článku

000263529600034

EID výsledku v databázi Scopus

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