Calculation of Crystal-Field Splittings of Sm3+ and Dy3+ Levels in LaCl3 with Inclusion of J Mixing

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Abstract
Calculations of the crystal‐field splitting of the low lying sextet multiplets of the f5 and f9 configurations in a field of C3h symmetry have been performed and the results are compared to experimental data on Sm3+ and Dy3+ in LaCl3. The effect of inclusion of terms coupling different free ion J manifolds is examined, and several interesting features which arise from this effect are discussed. For Sm3+ 39 observed crystal‐field levels are reproduced with a standard deviation of ±3.2 cm—1 with the crystal‐field parameters B20 = A20〈r2〉 = 80.85 cm—1, B40 = —22.75 cm—1, B60 = —44.39 cm—1, and B66 = 425.7 cm—1. For Dy3+ 39 observed levels are reproduced with a standard deviation of ±2.7 cm—1 with the parameters B20 = 91.30 cm—1, B40 = —38.97 cm—1, B60 = —23.17 cm—1, and B66 = 257.8 cm—1. The remaining small discrepancies between calculated and observed levels can probably be attributed to inadequate free‐ion wave functions.

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