Influence of the molecular spin―orbit interaction on the orbital triplet levels ~4T_1 and ~4T_2 of Mn~(2+) in ZnS

摘要

An extended cluster model is used to calculate the first-order spin―orbit (SO) interaction for levels ~4T_1 (G, P and F) and ~4T_2 (G, D and F) of Mn~(2+) in ZnS. The first-order SO interaction is analyzed by using the molecular SO interaction which involves the SO coupling constants of the electrons of the cation and of the ligands. The most striking effect of the molecular SO interaction is obtained for the fluorescent level ~4T_1(G). For this level, it is shown that, with respect to the results of the crystal-field (CF) model, the first-order SO interaction is roughly reduced by an order of magnitude. For the level ~4T_1(P), it is shown that the first-order SO interaction increases with respect to the results of the CF model, but strongly depends on the mixing parameters of the states| ~4T_1 >. For levels ~4T_1 (F) and ~4T_2 (G, D and F), it is shown that the first-order SO interaction is reduced by a factor of 0.5―0.7 with respect to the results of the CF model.