Ligand field density functional theory for the prediction of future domestic lighting
- Ramanantoanina, Harry Department of Chemistry of the University of Fribourg, Switzerland
- Urland, Werner Department of Chemistry of the University of Fribourg, Switzerland - Institut für Anorganische Chemie der Universität Hannover, Germany
- García-Fuente, Amador Department of Chemistry of the University of Fribourg, Switzerland
- Cimpoesu, Fanica Institute of Physical Chemistry, Bucharest, Romania
- Daul, Claude Department of Chemistry of the University of Fribourg, Switzerland
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25.06.2014
Published in:
- Physical Chemistry Chemical Physics. - 2014, vol. 16, no. 28, p. 14625–14634
English
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.
- Faculty
- Faculté des sciences et de médecine
- Department
- Département de Chimie
- Language
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- English
- Classification
- Chemistry
- License
- License undefined
- Identifiers
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- RERO DOC 211391
- DOI 10.1039/C3CP55521F
- Persistent URL
- https://folia.unifr.ch/unifr/documents/303544
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