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

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

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	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 yields better 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 optical susceptibilities were discussed in detail. 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 yields better 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 optical susceptibilities were discussed in detail. (en)
Title	Electronic band structure and optical properties of titanium oxyphosphates Li(0.50)Co(0.25)TiO(PO(4)) single crystals: An ab-initio calculations Electronic band structure and optical properties of titanium oxyphosphates Li(0.50)Co(0.25)TiO(PO(4)) single crystals: An ab-initio calculations (en)
skos:prefLabel	Electronic band structure and optical properties of titanium oxyphosphates Li(0.50)Co(0.25)TiO(PO(4)) single crystals: An ab-initio calculations Electronic band structure and optical properties of titanium oxyphosphates Li(0.50)Co(0.25)TiO(PO(4)) single crystals: An ab-initio calculations (en)
skos:notation	RIV/60076658:12640/11:43882058!RIV12-MSM-12640___
http://linked.open...avai/predkladatel	Ústav fyzikální biologie
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(ED2.1.00/01.0024), Z(MSM6007665808)
http://linked.open...iv/cisloPeriodika	8
http://linked.open...vai/riv/dodaniDat	2012
http://linked.open...aciTvurceVysledku	Reshak, Ali Hussain
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Jihočeská univerzita v Českých Budějovicích / Ústav fyzikální biologie
http://linked.open...dnocenehoVysledku	197106
http://linked.open...ai/riv/idVysledku	RIV/60076658:12640/11:43882058
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	FP-LAPW; DFT; Li(0.50)Co(0.25)TiO(PO(4)); Optical properties; Band structure calculations; Structural properties (en)
http://linked.open.../riv/klicoveSlovo	Band structure calculations Li(0.50)Co(0.25)TiO(PO(4)) Structural properties FP-LAPW DFT Optical properties
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[EE71AE770F33]
http://linked.open...i/riv/nazevZdroje	Journal of Solid State Chemistry
http://linked.open...in/vavai/riv/obor	BO
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	5 (xsd:int)
http://linked.open...vavai/riv/projekt	South Bohemian Research Center of Aquaculture and Biodiversity of Hydrocenoses
http://linked.open...UplatneniVysledku	2011
http://linked.open...v/svazekPeriodika	184
http://linked.open...iv/tvurceVysledku	Reshak, Ali Hussain Auluck, S. Khenata, R. Kityk, I. V. Kamarudin, H.
http://linked.open...ain/vavai/riv/wos	000293802400035
http://linked.open...n/vavai/riv/zamer	Fyzikální biologie -nové přístupy v biologickém výzkumu
issn	0022-4596
number of pages	8 (xsd:int)
http://bibframe.org/vocab/doi	10.1016/j.jssc.2011.06.010
http://localhost/t...ganizacniJednotka	12640
is http://linked.open...avai/riv/vysledek of	Electronic band structure and optical properties of titanium oxyphosphates Li(0.50)Co(0.25)TiO(PO(4)) single crystals: An ab-initio calculations Electronic band structure and optical properties of titanium oxyphosphates Li(0.50)Co(0.25)TiO(PO(4)) single crystals: An ab-initio calculations

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