About: Dispersion of Linear and Nonlinear Optical Susceptibilities in Calcium Neodymium Oxyborate Ca4NdO(BO3)(3)-LDA versus GGA

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About: Dispersion of Linear and Nonlinear Optical Susceptibilities in Calcium Neodymium Oxyborate Ca4NdO(BO3)(3)-LDA versus GGA Goto Sponge NotDistinct Permalink

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	We have performed ab inito theoretical calculations of the electronic structure and the linear and nonlinear optical susceptibilities for calcium neodymium oxyborate Ca4NdO(BO3)(3) using two approximations for the exchange correlation (XC) potentials, the local density approximation (LDA) and the generalized gradient approximation (GGA). Our calculations show that this compound is metallic-like, with density of states at the Fermi energy E-F, N(E-F), of 5.95 and 10.33 states/Ry-cell or bare electronic specific heat coefficients of 1.03 and 1.79 mJ/mol-K-2 for LDA and GGA, respectively. The overlap between the valence and conduction bands is strong, resulting in metallic behavior. We found that Nd-s/p/d, Ca-s/p. B-p, and O-s/p states controlled the overlapping around EF. We have performed ab inito theoretical calculations of the electronic structure and the linear and nonlinear optical susceptibilities for calcium neodymium oxyborate Ca4NdO(BO3)(3) using two approximations for the exchange correlation (XC) potentials, the local density approximation (LDA) and the generalized gradient approximation (GGA). Our calculations show that this compound is metallic-like, with density of states at the Fermi energy E-F, N(E-F), of 5.95 and 10.33 states/Ry-cell or bare electronic specific heat coefficients of 1.03 and 1.79 mJ/mol-K-2 for LDA and GGA, respectively. The overlap between the valence and conduction bands is strong, resulting in metallic behavior. We found that Nd-s/p/d, Ca-s/p. B-p, and O-s/p states controlled the overlapping around EF. (en)
Title	Dispersion of Linear and Nonlinear Optical Susceptibilities in Calcium Neodymium Oxyborate Ca4NdO(BO3)(3)-LDA versus GGA Dispersion of Linear and Nonlinear Optical Susceptibilities in Calcium Neodymium Oxyborate Ca4NdO(BO3)(3)-LDA versus GGA (en)
skos:prefLabel	Dispersion of Linear and Nonlinear Optical Susceptibilities in Calcium Neodymium Oxyborate Ca4NdO(BO3)(3)-LDA versus GGA Dispersion of Linear and Nonlinear Optical Susceptibilities in Calcium Neodymium Oxyborate Ca4NdO(BO3)(3)-LDA versus GGA (en)
skos:notation	RIV/67179843:_____/09:00343183!RIV11-AV0-67179843
http://linked.open...avai/riv/aktivita	Z
http://linked.open...avai/riv/aktivity	Z(AV0Z60870520), Z(MSM6007665808)
http://linked.open...iv/cisloPeriodika	8
http://linked.open...vai/riv/dodaniDat	2011
http://linked.open...aciTvurceVysledku	AL- JAARY, Ali Reshak
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	Centrum výzkumu globální změny AV ČR, v. v. i.
http://linked.open...dnocenehoVysledku	310771
http://linked.open...ai/riv/idVysledku	RIV/67179843:_____/09:00343183
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	crystal-structure (en)
http://linked.open.../riv/klicoveSlovo	crystal-structure
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[A3DD41F965B8]
http://linked.open...i/riv/nazevZdroje	Journal of Physical Chemistry A
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	Auluck, S. Kityk, I. V. Reshak, Ali H
http://linked.open...ain/vavai/riv/wos	000263529600031
http://linked.open...n/vavai/riv/zamer	Spatial and functional dynamics of biological, ecological and socio-economic systems interacting with global climatic change Fyzikální biologie -nové přístupy v biologickém výzkumu
issn	1089-5639
number of pages	3 (xsd:int)
is http://linked.open...avai/riv/vysledek of	Dispersion of Linear and Nonlinear Optical Susceptibilities in Calcium Neodymium Oxyborate Ca4NdO(BO3)(3)-LDA versus GGA Dispersion of Linear and Nonlinear Optical Susceptibilities in Calcium Neodymium Oxyborate Ca4NdO(BO3)(3)-LDA versus GGA Dispersion of Linear and Nonlinear Optical Susceptibilities in Calcium Neodymium Oxyborate Ca4NdO(BO3)(3)-LDA versus GGA

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