The energies of 135 Kramers doublets extending up to the ²H<inf>11/2</inf> multiplet for Nd³⁺ in a monoclinic C2/c space group (No 15) NdAl<inf>3</inf>(BO<inf>3</inf>)<inf>4</inf> (NAB) single crystal laser have been determined from polarized optical absorption and photoluminescence measurements at 7 K. The strongly polarized character of the Nd spectra has been discussed under the assumption of a local D<inf>3</inf> symmetry, higher than the C<inf>2</inf> symmetry of NAB, and the observed energy levels have been labelled with the adequate crystal quantum numbers and irreducible representations. A detailed Hamiltonian of 21 parameters has been used in the simulation of the energy levels and associated wavefunctions of the 4f³ configuration of Nd³⁺. The diagonalized complete energy matrix combines simultaneously the free-ion and single-particle crystal field interactions. Starting B<inf>q</inf>k CF parameters were calculated from the semi-empirical si mple overlap model SOM. A comparative simulation considering the C<inf>2</inf> symmetry of NAB is provided. Moreover, two-electron CF interactions as well as an empirical correction have been tested in calculating the anomalous splitting of the ²H2<inf>11/2</inf> levels. A final fit in D<inf>3</inf> symmetry produces a very good adjustment with a low rms deviation σ = 15.3 cm⁻¹ between observed and calculated energy levels.
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Cascales et al. (2001) studied this question.
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