About: Electronic structure, Fermi surface topology and spectroscopic optical properties of LaBaCo2O5.5 compound

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About: Electronic structure, Fermi surface topology and spectroscopic optical properties of LaBaCo2O5.5 compound Goto Sponge NotDistinct Permalink

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
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. (en)
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 (en)
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 (en)
skos:notation	RIV/49777513:23640/14:43923958!RIV15-MSM-23640___
http://linked.open...avai/riv/aktivita	P
http://linked.open...avai/riv/aktivity	P(ED2.1.00/03.0088)
http://linked.open...iv/cisloPeriodika	srpen 2014
http://linked.open...vai/riv/dodaniDat	2015
http://linked.open...aciTvurceVysledku	Khan, Saleem Ayaz AL- JAARY, Ali Reshak Khan, Wilayat
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	Západočeská univerzita v Plzni / Nové technologie - výzkumné centrum
http://linked.open...dnocenehoVysledku	14216
http://linked.open...ai/riv/idVysledku	RIV/49777513:23640/14:43923958
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	Optical property; Fermi surface; DFT; Metallic (en)
http://linked.open.../riv/klicoveSlovo	Optical property Fermi surface DFT Metallic
http://linked.open...odStatuVydavatele	NL - Nizozemsko
http://linked.open...ontrolniKodProRIV	[8897B9850DB6]
http://linked.open...i/riv/nazevZdroje	Journal of Magnetism and Magnetic Materials
http://linked.open...in/vavai/riv/obor	BE
http://linked.open...ichTvurcuVysledku	3 (xsd:int)
http://linked.open...cetTvurcuVysledku	6 (xsd:int)
http://linked.open...vavai/riv/projekt	Centre of the New Technologies and Materials
http://linked.open...UplatneniVysledku	2014
http://linked.open...v/svazekPeriodika	363
http://linked.open...iv/tvurceVysledku	Al-Douri, Y. Khenata, R. Khan, Saleem Ayaz Azam, Sikander Al-Jaary, Ali H. Reshak Khan, Wilayat
http://linked.open...ain/vavai/riv/wos	000335393900022
issn	0304-8853
number of pages	7 (xsd:int)
http://bibframe.org/vocab/doi	10.1016/j.jmmm.2014.03.069
http://localhost/t...ganizacniJednotka	23640

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