About: Density functional theory calculation of the optical properties and topological analysis of the electron density of MBi2B2O7 (M = Ca, Zn) compounds

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Attributes	Values
rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
rdfs:seeAlso	http://scitation.aip.org/content/aip/journal/jap/113/8/10.1063/1.4792733
Description	The topology of the electron density for congruent melting oxyborate Bi2ZnOB2O6 and CaBi2B2O7 is studied in light of the theory of atoms in molecules. All the electron density critical points in the unit cell are systematically calculated. What makes these compounds most interesting is a rich collection of B-O long-distance bond paths. We focus on the study of the asymmetric bonds and basins forming the anisotropic B2O5 groups in these compounds. B2O5 shows transferable contributions to the crystal, with long bond paths. We relate these observations to the strong behavior, which favorites its application to the second harmonic generation field. Wherefore, the analyses of bonding and related optical properties as well as the multipole moments of the CaBi2B2O7 compounds are predicted for the first time. CaBi2B2O7 exhibits some uniaxial dielectric anisotropy resulting in a strong birefringence. We also report calculations of the complex second-order optical susceptibility dispersion for the principal tensor components and evaluate their intra- and inter-band contributions. (C) 2013 American Institute of Physics. [http://dx.doi.org/10.1063/1.4792733] The topology of the electron density for congruent melting oxyborate Bi2ZnOB2O6 and CaBi2B2O7 is studied in light of the theory of atoms in molecules. All the electron density critical points in the unit cell are systematically calculated. What makes these compounds most interesting is a rich collection of B-O long-distance bond paths. We focus on the study of the asymmetric bonds and basins forming the anisotropic B2O5 groups in these compounds. B2O5 shows transferable contributions to the crystal, with long bond paths. We relate these observations to the strong behavior, which favorites its application to the second harmonic generation field. Wherefore, the analyses of bonding and related optical properties as well as the multipole moments of the CaBi2B2O7 compounds are predicted for the first time. CaBi2B2O7 exhibits some uniaxial dielectric anisotropy resulting in a strong birefringence. We also report calculations of the complex second-order optical susceptibility dispersion for the principal tensor components and evaluate their intra- and inter-band contributions. (C) 2013 American Institute of Physics. [http://dx.doi.org/10.1063/1.4792733] (en)
Title	Density functional theory calculation of the optical properties and topological analysis of the electron density of MBi2B2O7 (M = Ca, Zn) compounds Density functional theory calculation of the optical properties and topological analysis of the electron density of MBi2B2O7 (M = Ca, Zn) compounds (en)
skos:prefLabel	Density functional theory calculation of the optical properties and topological analysis of the electron density of MBi2B2O7 (M = Ca, Zn) compounds Density functional theory calculation of the optical properties and topological analysis of the electron density of MBi2B2O7 (M = Ca, Zn) compounds (en)
skos:notation	RIV/60076658:12520/13:43885159!RIV14-MSM-12520___
http://linked.open...avai/riv/aktivita	P
http://linked.open...avai/riv/aktivity	P(ED2.1.00/01.0024)
http://linked.open...iv/cisloPeriodika	8
http://linked.open...vai/riv/dodaniDat	2014
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 / Fakulta rybářství a ochrany vod
http://linked.open...dnocenehoVysledku	68378
http://linked.open...ai/riv/idVysledku	RIV/60076658:12520/13:43885159
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	bi2znb2o7; susceptibilities; bi2znob2o6; growth; crystals; ionic materials (en)
http://linked.open.../riv/klicoveSlovo	bi2znb2o7 bi2znob2o6 ionic materials susceptibilities growth crystals
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[4D3740F0E25C]
http://linked.open...i/riv/nazevZdroje	JOURNAL OF APPLIED PHYSICS
http://linked.open...in/vavai/riv/obor	BO
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	4 (xsd:int)
http://linked.open...vavai/riv/projekt	South Bohemian Research Center of Aquaculture and Biodiversity of Hydrocenoses
http://linked.open...UplatneniVysledku	2013
http://linked.open...v/svazekPeriodika	113
http://linked.open...iv/tvurceVysledku	Reshak, Ali Hussain Ouahrani, T. Bentalha, Z. Boudia, I. Merad
http://linked.open...ain/vavai/riv/wos	000315667500016
issn	0021-8979
number of pages	10 (xsd:int)
http://bibframe.org/vocab/doi	10.1063/1.4792733
http://localhost/t...ganizacniJednotka	12520

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