Electronic band structure and optical properties of titanium oxyphosphates Li(0.50)Co(0.25)TiO(PO(4)) single crystals: An ab-initio calculations

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12640%2F11%3A43882058" target="_blank" >RIV/60076658:12640/11:43882058 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1016/j.jssc.2011.06.010" target="_blank" >http://dx.doi.org/10.1016/j.jssc.2011.06.010</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.jssc.2011.06.010" target="_blank" >10.1016/j.jssc.2011.06.010</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Electronic band structure and optical properties of titanium oxyphosphates Li(0.50)Co(0.25)TiO(PO(4)) single crystals: An ab-initio calculations

Popis výsledku v původním jazyce

From the refined atomic positions obtained by Belmal et al. (2004) [1](using X-ray diffraction for Li(0.50)Co(0.25)TiO(PO(4)), we have performed a structural optimization by minimizing the forces acting on the atoms keeping the lattice parameters fixed at the experimental values. With this relaxed (optimized) geometry we have performed a comprehensive theoretical study of electronic properties and dispersion of the linear optical susceptibilities using the full potential linear augmented plane wave (FP-LAPW) method. The generalized gradient approximation (GGA) exchange-correlation potential was applied. In addition, the Engel-Vosko generalized gradient approximation (EVGGA) was used for comparison with GGA because it is known that EVGGA approach yieldsbetter band splitting compared to the GGA. We have calculated the band structure, and the total and partial densities of states. The electron charge densities and the bonding properties were analyzed and discussed. The complex dielectric

Název v anglickém jazyce

Electronic band structure and optical properties of titanium oxyphosphates Li(0.50)Co(0.25)TiO(PO(4)) single crystals: An ab-initio calculations

Popis výsledku anglicky

From the refined atomic positions obtained by Belmal et al. (2004) [1](using X-ray diffraction for Li(0.50)Co(0.25)TiO(PO(4)), we have performed a structural optimization by minimizing the forces acting on the atoms keeping the lattice parameters fixed at the experimental values. With this relaxed (optimized) geometry we have performed a comprehensive theoretical study of electronic properties and dispersion of the linear optical susceptibilities using the full potential linear augmented plane wave (FP-LAPW) method. The generalized gradient approximation (GGA) exchange-correlation potential was applied. In addition, the Engel-Vosko generalized gradient approximation (EVGGA) was used for comparison with GGA because it is known that EVGGA approach yieldsbetter band splitting compared to the GGA. We have calculated the band structure, and the total and partial densities of states. The electron charge densities and the bonding properties were analyzed and discussed. The complex dielectric

Druh

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

CEP obor

BO - Biofyzika

OECD FORD obor

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Projekt

<a href="/cs/project/ED2.1.00%2F01.0024" target="_blank" >ED2.1.00/01.0024: Jihočeské výzkumné centrum akvakultury a biodiverzity hydrocenóz</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)

Rok uplatnění

2011

Kód důvěrnosti údajů

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

Název periodika

Journal of Solid State Chemistry

ISSN

0022-4596

e-ISSN

—

Svazek periodika

184

Číslo periodika v rámci svazku

8

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

8

Strana od-do

2131-2138

Kód UT WoS článku

000293802400035

EID výsledku v databázi Scopus

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