Calculation of the 4f¹ → 4f⁰5d¹ transitions in Ce³⁺-doped systems by Ligand Field Density Functional Theory

Ramanantoanina, Harry; Urland, Werner; García-Fuente, Amador; Cimpoesu, Fanica; Daul, Claude

doi:10.1016/j.cplett.2013.10.012

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Journal article

Calculation of the 4f¹ → 4f⁰5d¹ transitions in Ce³⁺-doped systems by Ligand Field Density Functional Theory

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

19.11.2013

Published in:

Chemical Physics Letters. - 2013, vol. 588, p. 260–266

English We present a recipe for the calculation of the optical properties of Ce³⁺-doped systems. The model implies the use of ligand field phenomenology in conjunction with Density Functional Theory (DFT). The particular procedures enable the reliable prediction of the 4f¹ → 4f⁰5d¹ transitions in Cs₂NaYCl₆:Ce³⁺. The analysis of the doping of Ce³⁺ into the host is accomplished by band structure calculations. The calculated multiplet energy levels are in agreement with the experimental observation, the outlined treatment being, to the best of our knowledge, unprecedented clear and conclusive application of DFT for the rather complex problems of structure and spectroscopy of cerium-doped systems.

Faculty

Faculté des sciences et de médecine

Department

Département de Chimie

Language