CORRELATION-CRYSTAL-FIELD ANALYSIS OF ND3-LEVEL STRUCTURES IN VARIOUSCRYSTAL HOSTS( (4F3) ENERGY)

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+:BaY 2F8, Nd3+:YAlO3 and Nd3+:LuAlO3. A model Hamiltonian employing 20 free -ion parameters, appropriate one-electron crystal-field interaction pa rameters and also selected two-particle CCF interaction parameters was diagonalized within the complete 364 SLJM(J) basis set of the 4f3 ele ctronic configuration. Inclusion of the fourth-rank g2(4), g10A(4) and g10B(4) CCF operators in the phenomenological energy-level fits yield s an overall improved agreement between calculated and empirical energ y levels besides eliminating major discrepancies between calculated an d observed crystal-field splittings within the anomalous H-2(2)11/2 mu ltiplet of Nd3+ ion. The fits are also in qualitative agreement with t he ab initio calculations of CCF effects for lanthanide ions.