Faculty Publications


Correlation-crystal-field delta-function analysis of 4f2 (Pr3+) energy-level structure

Document Type


Publication Date

July 1998


Standard formulations of the electronic energy-level Hamiltonian, applied to lanthanide systems, have been used with great success in rationalizing observed energy-level splittings and Stark level orderings. However, these standard models do not satisfactorily account for the energy-level structures observed for specific anomalous multiplet manifolds, such as the 1D2 multiplet of Pr3+. In the present study, we apply a simplified correlation-crystal-field model to the 4f2 electronic energy-level structure of Pr3+ in seven different crystalline hosts. This highly restricted form of the correlation-crystal-field (CCF) contribution to the model energy-level Hamiltonian, called the `δ-function' CCF model, considers two-electron correlation effects only from paired electrons within the same angular orbital, an assumption that reduces the plethora of applicable CCF operators to only two important independent terms. When the `δ-function' CCF model is applied to the electronic energy-level structures of LaCl3:Pr3+, GdCl3:Pr3+, Cs2NaPrCl6, Cs2NaYCl6:Pr3+, LiYF4:Pr3+, LiBiF4:Pr3+, and CsCdBr3:Pr3+, the major discrepancies between observed and calculated crystal-field splittings in the 1D2 multiplet manifold for each system are successfully resolved.

Journal Title

Journal of Alloys and Compounds