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Statements

Subject Item
n2:RIV%2F60076658%3A12640%2F11%3A43882058%21RIV12-MSM-12640___
rdf:type
n10:Vysledek skos:Concept
dcterms: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.
dcterms: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
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
skos:notation
RIV/60076658:12640/11:43882058!RIV12-MSM-12640___
n10:predkladatel
n17:orjk%3A12640
n3:aktivita
n8:Z n8:P
n3:aktivity
P(ED2.1.00/01.0024), Z(MSM6007665808)
n3:cisloPeriodika
8
n3:dodaniDat
n9:2012
n3:domaciTvurceVysledku
Reshak, Ali Hussain
n3:druhVysledku
n13:J
n3:duvernostUdaju
n11:S
n3:entitaPredkladatele
n15:predkladatel
n3:idSjednocenehoVysledku
197106
n3:idVysledku
RIV/60076658:12640/11:43882058
n3:jazykVysledku
n20:eng
n3:klicovaSlova
FP-LAPW; DFT; Li(0.50)Co(0.25)TiO(PO(4)); Optical properties; Band structure calculations; Structural properties
n3:klicoveSlovo
n6:Band%20structure%20calculations n6:Li%280.50%29Co%280.25%29TiO%28PO%284%29%29 n6:Structural%20properties n6:Optical%20properties n6:FP-LAPW n6:DFT
n3:kodStatuVydavatele
US - Spojené státy americké
n3:kontrolniKodProRIV
[EE71AE770F33]
n3:nazevZdroje
Journal of Solid State Chemistry
n3:obor
n4:BO
n3:pocetDomacichTvurcuVysledku
1
n3:pocetTvurcuVysledku
5
n3:projekt
n19:ED2.1.00%2F01.0024
n3:rokUplatneniVysledku
n9:2011
n3:svazekPeriodika
184
n3:tvurceVysledku
Kamarudin, H. Auluck, S. Reshak, Ali Hussain Khenata, R. Kityk, I. V.
n3:wos
000293802400035
n3:zamer
n16:MSM6007665808
s:issn
0022-4596
s:numberOfPages
8
n14:doi
10.1016/j.jssc.2011.06.010
n18:organizacniJednotka
12640