Studies of the zero-field splitting and g-factor for the defect model of Cr3+ in α-LiIO3 crystals at low temperature Original Research Article

The EPR zero-field splitting parameters D and g-factors for Cr3+ in α-LiIO3 single crystal, taking into account both the effect of lattice distortion and two Li+ vacancies, have been investigated using a complete diagonalization method (CDM) for 3d3 ions in a trigonal symmetry crystal field. The theoretical results (D=−0.60876 cm−1, g∥=1.9641, g⊥=1.9682) are in excellent agreement with experimental results (D=−0.6099(3) cm−1g∥=1.965±0.001, g⊥=1.971±0.002). In addition, Macfarlaneʹs perturbation expressions lead to results almost identical with the CDM for Cr3+ in an α-LiIO3 single crystal.