Studies of EPR Parameters and Local Structure for Cr3+ in NaInS2 Crystal

Abstract

The EPR parameters (zero-field splitting D and g factors g‖, g⊥) of Cr3+ in a NaInS2 crystal are calculated from high-order perturbation formulas based on the two spin-orbit coupling parameter model for the EPR parameters of 3d3 ions in trigonal octahedral sites. In the calculations, both the contribution to EPR parameters from the spin-orbit coupling parameter of the central 3d3 ion and that of ligands are considered. From the calculations it is found that, to explain reasonably the EPR parameters, the local structure (in particular the local trigonal distortion angle θ ) in the vicinity of the Cr3+ impurity is different from the corresponding structure in the host crystal. The change of the local angle θ with temperature is also obtained from the temperature dependence of zero-field splitting. The results are discussed.