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Issue 33, 2013
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Ligand field density functional theory calculation of the 4f2 → 4f15d1 transitions in the quantum cutter Cs2KYF6:Pr3+

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Abstract

Herein we present a Ligand Field Density Functional Theory (LFDFT) based methodology for the analysis of the 4fn → 4fn−15d1 transitions in rare earth compounds and apply it for the characterization of the 4f2 → 4f15d1 transitions in the quantum cutter Cs2KYF6: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.

Graphical abstract: Ligand field density functional theory calculation of the 4f2 → 4f15d1 transitions in the quantum cutter Cs2KYF6:Pr3+

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Article information


Submitted
29 Mar 2013
Accepted
09 Jun 2013
First published
19 Jun 2013

Phys. Chem. Chem. Phys., 2013,15, 13902-13910
Article type
Paper

Ligand field density functional theory calculation of the 4f2 → 4f15d1 transitions in the quantum cutter Cs2KYF6:Pr3+

H. Ramanantoanina, W. Urland, F. Cimpoesu and C. Daul, Phys. Chem. Chem. Phys., 2013, 15, 13902
DOI: 10.1039/C3CP51344K

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