Ramanantoanina, Harry Urland, Werner García-Fuente, Amador Cimpoesu, Fanica Daul, Claude 2013-11-19 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. application/pdf https://folia.unifr.ch/global/documents/303469 https://folia.unifr.ch/documents/303469/files/dau_cft.pdf eng info:eu-repo/semantics/altIdentifier/doi/10.1016/j.cplett.2013.10.012 info:eu-repo/semantics/openAccess License undefined Chemical Physics Letters. - 2013, vol. 588, p. 260–266 info:eu-repo/classification/udc/54 Calculation of the 4f¹ → 4f⁰5d¹ transitions in Ce³⁺-doped systems by Ligand Field Density Functional Theory http://purl.org/coar/resource_type/c_6501