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Theoretical Studies of Optical Spectra and EPR Parameters for V4+ Impurity Ions in CoMTH

ABSTRACT On the basis of the perturbation formulas and 10 × 10 complete energy matrices for a d1 configuration ion in a tetragonal crystal field, for V4+ ions doped in cobalt maleate tetrahydrate (CoMTH) single crystals, the optical spectra and electron paramagnetic resonance (EPR) parameters (g factors g //, g ⊥ and hyperfine structure constants A//, A⊥) of the octahedral (VO6)8− clusters have been studied by two theoretical models. By simulating the calculated optical spectra and the EPR parameters to the observed values, the magnitude of orbital reduction factor k, core polarization constant κ and crystal field parameters are determined. The calculated results are in reasonable agreement with the experimental values.