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Statements

Subject Item
n2:RIV%2F49777513%3A23640%2F14%3A43923958%21RIV15-MSM-23640___
rdf:type
skos:Concept n18:Vysledek
dcterms:description
We have investigated the electronic band structure, Fermi surface topology, chemical bonding and optical properties of LaBaCo2O5.5 compound. The first-principle calculations based on density functional theory (DFT) by means of the full-potential linearized augmented plane-wave method were employed. The atomic positions of LaBaCo2O5.5 compound were optimized by minimizing the forces acting on atoms. We employed the local density approximation (LDA), generalized gradient approximation (GGA) and Engel-Vosko GGA (EVGGA) to treat the exchange correlation potential by solving Kohn-Sham equations. Electronic structure and bonding properties are studied throughout the calculation of densities of states, Fermi surfaces and charge densities. Furthermore, the optical properties are investigated via the calculation of the dielectric tensor component in order to characterize the linear optical properties. Optical spectra are analyzed by means of the electronic structure, which provides theoretical understanding of the conduction mechanism of the investigated compound. We have investigated the electronic band structure, Fermi surface topology, chemical bonding and optical properties of LaBaCo2O5.5 compound. The first-principle calculations based on density functional theory (DFT) by means of the full-potential linearized augmented plane-wave method were employed. The atomic positions of LaBaCo2O5.5 compound were optimized by minimizing the forces acting on atoms. We employed the local density approximation (LDA), generalized gradient approximation (GGA) and Engel-Vosko GGA (EVGGA) to treat the exchange correlation potential by solving Kohn-Sham equations. Electronic structure and bonding properties are studied throughout the calculation of densities of states, Fermi surfaces and charge densities. Furthermore, the optical properties are investigated via the calculation of the dielectric tensor component in order to characterize the linear optical properties. Optical spectra are analyzed by means of the electronic structure, which provides theoretical understanding of the conduction mechanism of the investigated compound.
dcterms:title
Electronic structure, Fermi surface topology and spectroscopic optical properties of LaBaCo2O5.5 compound Electronic structure, Fermi surface topology and spectroscopic optical properties of LaBaCo2O5.5 compound
skos:prefLabel
Electronic structure, Fermi surface topology and spectroscopic optical properties of LaBaCo2O5.5 compound Electronic structure, Fermi surface topology and spectroscopic optical properties of LaBaCo2O5.5 compound
skos:notation
RIV/49777513:23640/14:43923958!RIV15-MSM-23640___
n5:aktivita
n17:P
n5:aktivity
P(ED2.1.00/03.0088)
n5:cisloPeriodika
srpen 2014
n5:dodaniDat
n7:2015
n5:domaciTvurceVysledku
n11:5529190 n11:9162828 n11:5751586
n5:druhVysledku
n19:J
n5:duvernostUdaju
n8:S
n5:entitaPredkladatele
n12:predkladatel
n5:idSjednocenehoVysledku
14216
n5:idVysledku
RIV/49777513:23640/14:43923958
n5:jazykVysledku
n14:eng
n5:klicovaSlova
Optical property; Fermi surface; DFT; Metallic
n5:klicoveSlovo
n6:Optical%20property n6:Fermi%20surface n6:DFT n6:Metallic
n5:kodStatuVydavatele
NL - Nizozemsko
n5:kontrolniKodProRIV
[8897B9850DB6]
n5:nazevZdroje
Journal of Magnetism and Magnetic Materials
n5:obor
n10:BE
n5:pocetDomacichTvurcuVysledku
3
n5:pocetTvurcuVysledku
6
n5:projekt
n13:ED2.1.00%2F03.0088
n5:rokUplatneniVysledku
n7:2014
n5:svazekPeriodika
363
n5:tvurceVysledku
Khan, Wilayat Azam, Sikander Al-Douri, Y. Khan, Saleem Ayaz Al-Jaary, Ali H. Reshak Khenata, R.
n5:wos
000335393900022
s:issn
0304-8853
s:numberOfPages
7
n15:doi
10.1016/j.jmmm.2014.03.069
n16:organizacniJednotka
23640