Spin-Hamiltonian Parameters For CrLi3+ Doped In LiNbO3

By using crystal field theory, the spin-Hamiltonian parameters [zero-field splitting D, the giromagnetic factors g (g_|| and g_⊥) and the first excited state splitting δ(²E)] for the Cr_Li³⁺ doped in LiNbO₃ have been calculated from the higher-order perturbation formulas. The method used is based on the two-spin-orbit coupling parameter model, in a cluster approach. The g parameters were also calculated as a second derivative of the energy, method implemented into ORCA computer program. The results were discussed and good agreement with experimental data was demonstrated.