Abstract
We have performed an in-depth correlation-crystal-field (CCF) analysis of the energy-level structures in 10 Nd3+(4f3) crystal systems: NdF3, Nd2Te4O11, NdVO4, NdPO4, Nd3+:LiYF4, Nd3+:LaVO4, Nd3+:LaCl3, Nd3+:BaY2F8, Nd3+:YAlO3 and Nd3+:LuA1O3. A model Hamiltonian employing 20 free-ion parameters, appropriate one-electron crystal-field interaction parameters and also selected two-particle CCF interaction parameters was diagonalized within the complete 364 SLJMJ basis set of the 4f3 electronic configuration. Inclusion of the fourth-rank g2(4), g10A(4) and g10B(4) CCF operators in the phenomenological energy-level fits yields an overall improved agreement between calculated and empirical energy levels besides eliminating major discrepancies between calculated and observed crystal-field splittings within the anomalous 2H(2)11/2 multiplet of Nd3+ ion. The fits are also in qualitative agreement with the ab initio calculations of CCF effects for lanthanide ions.
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