Abstract
In this paper, the high-order perturbation formulas of EPR zero-field splittings D, E and g-factors gi (i = x, z) for d3 ions in orthorhombic symmetry are established by using a two-spin–orbit coupling parameter model, in which both contributions from the spin–orbit coupling of the central d3 ion and that of the ligands are included. Based on these formulas, the EPR parameters for the Cr3+ ion at an orthorhombic defect site in the AgBr crystal are calculated by considering the suitable defect-induced lattice distortion. The calculated parameters D and E show good agreement with the observed values. The reasons for the disparity of the gi-shift Δgi = (gi — gs) between the calculation and the experiment and the importance of the contributions to the EPR parameters from the spin–orbit coupling of ligands are discussed.
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