About: Effective Hamiltonian parameters for ab initio energy-level calculations of SrCl2:Yb2+ and CsCaBr3:Yb2+

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About: Effective Hamiltonian parameters for ab initio energy-level calculations of SrCl2:Yb2+ and CsCaBr3:Yb2+ Goto Sponge NotDistinct Permalink

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	Calculated energy levels from recent ab initio studies of the electronic structure of SrCl2:Yb2+ and CsCaBr3:Yb2+ are fitted with a semi-empirical 'crystal-field' Hamiltonian, which acts within the model space 4f(14) + 4f(13)5d + 4f(13)6s. Parameters are obtained for the minima of the potential energy curves for each energy level and also for a range of anion-cation separations. The parameters are compared with published parameters fitted to experimental data and to atomic calculations. The states with significant 4f(13)6s character give a good approximation to the impurity-trapped exciton states that appear in the ab initio calculations. Calculated energy levels from recent ab initio studies of the electronic structure of SrCl2:Yb2+ and CsCaBr3:Yb2+ are fitted with a semi-empirical 'crystal-field' Hamiltonian, which acts within the model space 4f(14) + 4f(13)5d + 4f(13)6s. Parameters are obtained for the minima of the potential energy curves for each energy level and also for a range of anion-cation separations. The parameters are compared with published parameters fitted to experimental data and to atomic calculations. The states with significant 4f(13)6s character give a good approximation to the impurity-trapped exciton states that appear in the ab initio calculations. (en)
Title	Effective Hamiltonian parameters for ab initio energy-level calculations of SrCl2:Yb2+ and CsCaBr3:Yb2+ Effective Hamiltonian parameters for ab initio energy-level calculations of SrCl2:Yb2+ and CsCaBr3:Yb2+ (en)
skos:prefLabel	Effective Hamiltonian parameters for ab initio energy-level calculations of SrCl2:Yb2+ and CsCaBr3:Yb2+ Effective Hamiltonian parameters for ab initio energy-level calculations of SrCl2:Yb2+ and CsCaBr3:Yb2+ (en)
skos:notation	RIV/61388963:_____/13:00398444!RIV14-AV0-61388963
http://linked.open...avai/riv/aktivita	I
http://linked.open...avai/riv/aktivity	I
http://linked.open...iv/cisloPeriodika	41
http://linked.open...vai/riv/dodaniDat	2014
http://linked.open...aciTvurceVysledku	Sanchez-Sanz, Goar
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	Ústav organické chemie a biochemie AV ČR, v. v. i.
http://linked.open...dnocenehoVysledku	71859
http://linked.open...ai/riv/idVysledku	RIV/61388963:_____/13:00398444
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	crystal-field; transitions; luminescence; lanhanides (en)
http://linked.open.../riv/klicoveSlovo	crystal-field lanhanides luminescence transitions
http://linked.open...odStatuVydavatele	GB - Spojené království Velké Británie a Severního Irska
http://linked.open...ontrolniKodProRIV	[9A95F81562A1]
http://linked.open...i/riv/nazevZdroje	Journal of Physics-Condensed Matter
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	6 (xsd:int)
http://linked.open...UplatneniVysledku	2013
http://linked.open...v/svazekPeriodika	25
http://linked.open...iv/tvurceVysledku	Sanchez-Sanz, Goar Barandiarán, Z. Reid, M. F. Salkeld, A. J. Seijo, L. Wells, J. P. R.
http://linked.open...ain/vavai/riv/wos	000324920400012
issn	0953-8984
number of pages	8 (xsd:int)
http://bibframe.org/vocab/doi	10.1088/0953-8984/25/41/415504

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