EPR parameters and defect structures for the Co2+ ions in LiNbO3 and LiTaO3 crystals

The electron paramagnetic resonance (EPR) parameters (g factors g||, g⊥ and hyperfine structure constants A||, A⊥) for Co2+ ions in LiNbO3 and LiTaO3 crystals are calculated from the second-order perturbation formulas based on the cluster approach for 3d7 ions in trigonal octahedral clusters. The calculated results are in reasonable agreement with the experimental values. From the calculations, the negative sign of A|| for Co2+ in the two crystals and the more exact and rational values of A|| for Co2+ in LiTaO3 are suggested. The defect structures (characterized by the Co2+ displacement ΔZ along C3 axis and the O2− displacement ΔX in an oxygen triangle towards the center of the triangle) for the Co2+ centers in both crystals are estimated. The results are discussed.