The Journal of Chemical Physics · 1982 · 332 citations · 23 references
Natural SciencesChemistryMaterials ScienceCrystal StructureInorganic ChemistrySpectroscopyAb Initio MethodsCrystal ChemistryCrystal Field TheoryInorganic SpectroscopyOptical Properties Of SolidsOptical SpectroscopyCrystal Field AnalysisCrystal Field Effects In Solid-state MaterialsCrystal Field ParametersCrystal Field Theory Of LanthanidesCrystal-field EffectsOptical Absorption SpectraPoint Group SymmetryRare-earth Ion Site Symmetry
Optical absorption and fluorescence spectra of the Kramers ions Ce3+, Sm3+, Dy3+, and Yb3+ in the C2 sites of Y2O3 are reported. A crystal-field analysis of these data and previously reported data for Nd3+ and Er3+ is performed that is based on a Hamiltonian of C2 point-group symmetry, including J-mixing effects. A best-fit analysis is performed for the ions Nd3+, Sm3+, Dy3+, and Er3+; resulting rms deviations between calculated and experimental levels range from 5.1 to 7.9 cm−1. Results of this analysis are used to obtain a smoothed set of crystal-field parameters for the entire lanthanide series; these smoothed parameters are used to predict the energy levels of Ce3+, Yb3+, and Gd3+ in Y2O3. Predictions for Ce3+ and Yb3+ are compared with experimental data.
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