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

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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

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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.
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: 2013
Appears in Collections:Naturwissenschaftliche Fakultät

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1 image of flag of Germany Germany 29 33.33%
2 image of flag of United States United States 9 10.34%
3 image of flag of Brazil Brazil 9 10.34%
4 image of flag of India India 6 6.90%
5 image of flag of Russian Federation Russian Federation 4 4.60%
6 image of flag of Korea, Republic of Korea, Republic of 4 4.60%
7 image of flag of France France 4 4.60%
8 image of flag of No geo information available No geo information available 2 2.30%
9 image of flag of Senegal Senegal 2 2.30%
10 image of flag of China China 2 2.30%
    other countries 16 18.39%

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