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 |
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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 |
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dc.publisher |
Cambridge : Royal Society of Chemistry |
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dc.relation.ispartofseries |
Physical Chemistry Chemical Physics 15 (2013), Nr. 33 |
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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 |
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dc.relation.issn |
1463-9076 |
|
dc.relation.doi |
https://doi.org/10.1039/c3cp51344k |
|
dc.bibliographicCitation.issue |
33 |
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dc.bibliographicCitation.volume |
15 |
|
dc.bibliographicCitation.firstPage |
13902 |
|
dc.bibliographicCitation.lastPage |
13910 |
|
dc.description.version |
publishedVersion |
|
tib.accessRights |
frei zug�nglich |
|