材料期刊网

The EPR g factors of Cr3+ in NaCrS2 and NaCrSe2 crystals are calculated from the high-order perturbation formulas based on the one-spin-orbit (SO)-coupling-parameter (i.e., the SO-coupling-parameter of the central 3d(n) ion) as well as the two-SO-coupling-parameter (i.e., the SO-coupling-parameter of the 3d(n) ion and that of ligands) models for 3d(n) ions in cubic octahedral sites. The calculated results (in particular for NaCrSe2) based on the two-SO-coupling-parameter model are closer to the observed values than those based on the one-SO-coupling-parameter model, suggesting that for calculations of the g factor of 3d(n) ions in covalent crystals the two-SO-coupling-parameter model is preferable to the one-SO-coupling-parameter model. The reasonableness of the calculated results from the two-SO-coupling-parameter model is discussed.