Energy-Level Scheme for Nd3+ in PbMoO4

Crystal-field parameters appropriate for S4 symmetry were fit to the I9/24 and I11/24 sublevel splitting of Nd3+ in PbMoO4. Intermediate coupling wavefunctions were used. J–J mixing between the I9/24 and I11/24 states was considered. The values found are (in cm−1): B02 = 662.5, B04 = − 690.0, B06 = − 84.4, B44 = − 984.2, B46 = − 600.0, B4′4 = − 6.0, and B4′6 = − 0.8. The rms deviation of this fit was 4.8. We calculate ground-state g∥ and g⊥ values of 1.283 and 2.585; experimentally these are 1.351 and 2.592. By changing the Bmn slightly we obtain 1.348 and 2.586.