Ligand field density functional theory calculation of the 4f2 → 4f15d1 transitions in the quantum cutter Cs 2KYF6:Pr3+

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dc.identifier.uri http://dx.doi.org/10.15488/2178
dc.identifier.uri http://www.repo.uni-hannover.de/handle/123456789/2203
dc.contributor.author Ramanantoanina, Harry
dc.contributor.author Urland, Werner
dc.contributor.author Cimpoesu, Fanica
dc.contributor.author Daul, Claude
dc.date.accessioned 2017-11-01T09:25:01Z
dc.date.available 2017-11-01T09:25:01Z
dc.date.issued 2013
dc.identifier.citation Ramanantoanina, H.; Urland, W.; Cimpoesu, F.; Daul, C.: Ligand field density functional theory calculation of the 4f2 → 4f15d1 transitions in the quantum cutter Cs 2KYF6:Pr3+. In: Physical Chemistry Chemical Physics 15 (2013), Nr. 33, S. 13902-13910. DOI: https://doi.org/10.1039/c3cp51344k
dc.description.abstract Herein we present a Ligand Field Density Functional Theory (LFDFT) based methodology for the analysis of the 4fn → 4f n-15d1 transitions in rare earth compounds and apply it for the characterization of the 4f2 → 4f15d 1 transitions in the quantum cutter Cs2KYF 6:Pr3+ with the elpasolite structure type. The methodological advances are relevant for the analysis and prospection of materials acting as phosphors in light-emitting diodes. The positions of the zero-phonon energy corresponding to the states of the electron configurations 4f2 and 4f15d1 are calculated, where the praseodymium ion may occupy either the Cs+-, K+- or the Y3+-site, and are compared with available experimental data. The theoretical results show that the occupation of the three undistorted sites allows a quantum-cutting process. However size effects due to the difference between the ionic radii of Pr3+ and K+ as well as Cs + lead to the distortion of the K+- and the Cs +-site, which finally exclude these sites for quantum-cutting. A detailed discussion about the origin of this distortion is also described. © 2013 The Owner Societies. eng
dc.language.iso eng
dc.publisher Cambridge : Royal Society of Chemistry
dc.relation.ispartofseries Physical Chemistry Chemical Physics 15 (2013), Nr. 33
dc.rights Es gilt deutsches Urheberrecht. Das Dokument darf zum eigenen Gebrauch kostenfrei genutzt, aber nicht im Internet bereitgestellt oder an Außenstehende weitergegeben werden. Dieser Beitrag ist aufgrund einer (DFG-geförderten) Allianz- bzw. Nationallizenz frei zugänglich.
dc.subject Ligand eng
dc.subject Field Density Functional Theory (LFDFT) eng
dc.subject LED eng
dc.subject.ddc 540 | Chemie ger
dc.title Ligand field density functional theory calculation of the 4f2 → 4f15d1 transitions in the quantum cutter Cs 2KYF6:Pr3+
dc.type article
dc.type Text
dc.relation.issn 1463-9076
dc.relation.doi https://doi.org/10.1039/c3cp51344k
dc.bibliographicCitation.issue 33
dc.bibliographicCitation.volume 15
dc.bibliographicCitation.firstPage 13902
dc.bibliographicCitation.lastPage 13910
dc.description.version publishedVersion
tib.accessRights frei zug�nglich


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