Tailoring the optical properties of lanthanide phosphors: prediction and characterization of the luminescence of Pr(3+)-doped LiYF4

Physical Chemistry Chemical Physics : PCCP
Harry RamanantoaninaClaude Daul

Abstract

We present a theoretical work detailing the electronic structure and the optical properties of (PrF8)(5-) embedded in LiYF4, complementing the insight with data that are not available by experimental line. The local distortions due to the embedding of the lanthanide ion in the sites occupied in the periodic lattice by smaller yttrium centres, not detectable in regular X-ray analyses, are reproduced with the help of geometry optimization. Then, based on the local coordination environment, the relation structure-optical properties is constructed by Density Functional Theory computations in conjunction with the ligand field theory analyses (LFDFT) determining the [Xe]4f(2)→ [Xe]4f(1)5d(1) transitions. In previous instances we analysed rather symmetric systems, here facing the complexity of low symmetry cases, treated in the Wybourne ligand field parameterization and in the Angular Overlap Model (AOM) frame. A very important improvement at the AOM level is the consideration of the f-d mixing that brings coupling term of odd-even nature, essential for the realistic description of the asymmetric coordination centres. Furthermore, we introduce now a principle for modelling the emission intensity. The results are in agreement with avai...Continue Reading

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Jul 13, 2013·Physical Chemistry Chemical Physics : PCCP·Harry RamanantoaninaClaude Daul
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May 14, 2014·Physical Chemistry Chemical Physics : PCCP·Harry RamanantoaninaClaude Daul
May 24, 2014·Physical Chemistry Chemical Physics : PCCP·Harry RamanantoaninaClaude Daul
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Citations

Feb 20, 2016·Physical Chemistry Chemical Physics : PCCP·Markus SutaClaudia Wickleder
Apr 2, 2019·Physical Chemistry Chemical Physics : PCCP·Harry RamanantoaninaJohannes Bertsch
Jul 28, 2017·Journal of Molecular Modeling·Harry Ramanantoanina, Claude Daul

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