Ligand field density functional theory for the prediction of future domestic lighting

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Ramanantoanina, Harry; Urland, Werner; Garcia-Fuente, Amador; Cimpoesu, Fanica; Daul, Claude: Ligand field density functional theory for the prediction of future domestic lighting. In: Physical Chemistry Chemical Physics 16 (2014), Nr. 28, S. 14625-14634. DOI: http://dx.doi.org/10.1039/c3cp55521f

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Sum total of downloads: 694




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We deal with the computational determination of the electronic structure and properties of lanthanide ions in complexes and extended structures having open-shell f and d configurations. Particularly, we present conceptual and methodological issues based on Density Functional Theory (DFT) enabling the reliable calculation and description of the f → d transitions in lanthanide doped phosphors. We consider here the optical properties of the Pr3+ ion embedded into various solid state fluoride host lattices, for the prospection and understanding of the so-called quantum cutting process, being important in the further quest of warm-white light source in light emitting diodes (LED). We use the conceptual formulation of the revisited ligand field (LF) theory, fully compatibilized with the quantum chemistry tools: LFDFT. We present methodological advances for the calculations of the Slater–Condon parameters, the ligand field interaction and the spin–orbit coupling constants, important in the non-empirical parameterization of the effective Hamiltonian adjusted from the ligand field theory. The model shows simple procedure using less sophisticated computational tools, which is intended to contribute to the design of modern phosphors and to help to complement the understanding of the 4fn → 4fn−15d1 transitions in any lanthanide system.
License of this version: 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.
Document Type: article
Publishing status: publishedVersion
Issue Date: 2014-05-13
Appears in Collections:Naturwissenschaftliche Fakultät

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pos. country downloads
total perc.
1 image of flag of Germany Germany 566 81.56%
2 image of flag of Brazil Brazil 20 2.88%
3 image of flag of China China 12 1.73%
4 image of flag of No geo information available No geo information available 11 1.59%
5 image of flag of Ukraine Ukraine 8 1.15%
6 image of flag of United States United States 7 1.01%
7 image of flag of Sweden Sweden 6 0.86%
8 image of flag of France France 6 0.86%
9 image of flag of Russian Federation Russian Federation 5 0.72%
10 image of flag of India India 4 0.58%
    other countries 49 7.06%

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