Theoretical Studies Of The Spin Hamiltonian Parameters For 3d~8 Ions In Octahedral Crystals

In recent years, Zhao Min-Guang has proposed that the unknown local structure parameter can be determined through the optical and EPR spectrum if structure symmetry of crystals doped transition metal ions have not been destroyed. This theory was based on the sensitive relationship between EPR parameter D,E,g-factor and structure parameter of crystals. It provided a useful method for studying the structure information of doped crystals.This paper applied the strong-field coupling scheme and rigorous complete diagonalization procedure to determine the local structure parameter of NiSO4 6H2O crystals in D2h symmetry crystal field on the basis of above theory and method. This paper also discussed the high-order perturbation formulas about D,E and g-factor of Chen Jia-Jun and Zhao Min-Guang, and applied two methods to calculating the value of D,E and g-factor.Results show that:1. the error in D and E calculated by high-order perturbation method was enormous, and 2.the complete diagonalized D and E are in good agreement with experimental data.