The angular overlap model extended for two-open-shell f and d electrons

Harry Ramanantoanina, Werner Urland, Fanica Cimpoesu & Claude Daul
We discuss the applicability of the Angular Overlap Model (AOM) to evaluate the electronic structure of lanthanide compounds, which are currently the subject of incredible interest in the field of luminescent materials. The functioning of phosphors is well established by the f–d transitions, which requires the investigation of both the ground 4fn and excited 4fn−15d1 electron configurations of the lanthanides. The computational approach to the problem is based on the effective Hamiltonian adjusted from ligand...
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