Abstract
In this paper, the crystal field (CF) levels and spin-Hamiltonian (SH) parameters (g factors g ∥ and g ⊥ and hyperfine structure constants A ∥ and A ⊥) of the rare-earth ion Yb3+ in lithium yttrium fluoride crystals are calculated under D 2d point symmetry assumption. Two main methods are used in the calculation to study the SH parameters: one is the perturbation theory method and the other is the complete diagonalization (energy matrix) method (CDM). Comparing the calculated results with the experimental data, we can see that the CDM is more effective to calculate the SH parameters. In addition, the CF J-mixing of all excited-state multiplets into the ground-state multiplet 2F7/2 is considered. The validity of the calculated results is discussed.
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