About: Band Structure, Density of States, and Optical Susceptibilities of a Novel Lithium Indium Orthoborate Li3InB2O6

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About: Band Structure, Density of States, and Optical Susceptibilities of a Novel Lithium Indium Orthoborate Li3InB2O6 Goto Sponge NotDistinct Permalink

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	By use of the structural parameters of the single crystal lithium indium orthoborate obtained by Penin et al. (Solid State Sci, 2001, 3, 461-468), from X-ray diffraction data, we present a first-principle Study of the electronic structure and the linear optical properties for the novel lithium indium orthoborate Li3InB2O6. A full-potential linear augmented plane wave method within density functional theory with the Engel-Vosko exchange correlation was used. This compound has a wide direct energy band gap of about 3.8 eV with both the valence band maximum and conduction band minimum located at the center of the Brillouin zone. Our calculations of the partial density of states shows that the upper valence band originates predominantly from the O-p, B-p, and In-p states, and the lower conduction band is dominated by the O-s/p, In-p, and B-p states. Thus the O-p states in the Upper valence band and lower conduction band has a significant effect oil the energy band gap dispersion. The uniaxial anisotropy [ By use of the structural parameters of the single crystal lithium indium orthoborate obtained by Penin et al. (Solid State Sci, 2001, 3, 461-468), from X-ray diffraction data, we present a first-principle Study of the electronic structure and the linear optical properties for the novel lithium indium orthoborate Li3InB2O6. A full-potential linear augmented plane wave method within density functional theory with the Engel-Vosko exchange correlation was used. This compound has a wide direct energy band gap of about 3.8 eV with both the valence band maximum and conduction band minimum located at the center of the Brillouin zone. Our calculations of the partial density of states shows that the upper valence band originates predominantly from the O-p, B-p, and In-p states, and the lower conduction band is dominated by the O-s/p, In-p, and B-p states. Thus the O-p states in the Upper valence band and lower conduction band has a significant effect oil the energy band gap dispersion. The uniaxial anisotropy [ (en)
Title	Band Structure, Density of States, and Optical Susceptibilities of a Novel Lithium Indium Orthoborate Li3InB2O6 Band Structure, Density of States, and Optical Susceptibilities of a Novel Lithium Indium Orthoborate Li3InB2O6 (en)
skos:prefLabel	Band Structure, Density of States, and Optical Susceptibilities of a Novel Lithium Indium Orthoborate Li3InB2O6 Band Structure, Density of States, and Optical Susceptibilities of a Novel Lithium Indium Orthoborate Li3InB2O6 (en)
skos:notation	RIV/60076658:12640/09:00010024!RIV10-MSM-12640___
http://linked.open...avai/riv/aktivita	Z
http://linked.open...avai/riv/aktivity	Z(MSM6007665808)
http://linked.open...iv/cisloPeriodika	34
http://linked.open...vai/riv/dodaniDat	2010
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	304660
http://linked.open...ai/riv/idVysledku	RIV/60076658:12640/09:00010024
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	CRYSTAL-STRUCTURE; BORATE; METALS (en)
http://linked.open.../riv/klicoveSlovo	CRYSTAL-STRUCTURE BORATE METALS
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[A1FB2E830381]
http://linked.open...i/riv/nazevZdroje	Journal of Physical Chemistry B
http://linked.open...in/vavai/riv/obor	BO
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	3 (xsd:int)
http://linked.open...UplatneniVysledku	2009
http://linked.open...v/svazekPeriodika	113
http://linked.open...iv/tvurceVysledku	Reshak, Ali Hussain Auluck, S. Kityk, I. V.
http://linked.open...ain/vavai/riv/wos	000269017700006
http://linked.open...n/vavai/riv/zamer	Fyzikální biologie -nové přístupy v biologickém výzkumu
issn	1520-6106
number of pages	6 (xsd:int)
http://localhost/t...ganizacniJednotka	12640

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