CaF2:Co2+光谱和顺磁g因子的统一解释

基于半自洽场d轨道理论和完全对角化方法，从杂质局部结构统一解释了CaF₂:Co²⁺的光谱和顺磁 g 因子. 杂质局部结构存在塌缩效应，但仍保持八配位立方对称. 在此基础上，用微扰法和完全对角化方法讨论了g因子对晶场参量D_q的依赖关系. Macfarlane的 g 因子三阶微扰公式是好的近似公式，但随着D_q的减小，其有效性变差. 最后，文章讨论了基于完全对角化和自旋哈密顿理论的 g 因子公式的适用性，及其在轨道简并情况下的困难.

Unified Explanation of the Optical Spectra and Paramagnetic g Factor of CaF2:Co2+

Based on the semi-self-constant-field (semi-SCF) d-orbital model and the complete energy matrix diagonalization procedure (CDP), the optical spectra and g factor of CaF₂:Co²⁺ were explained from the local structure of the impurities. The local structure was shown to have collapse effects, but remain an eight-coordinate cubic symmetry. In addition, the dependence of the g factor on the crystal splitting parameter D_q was discussed by the perturbation method (PTM) and CDP. The third order perturbation formula proposed by Macfarlane was shown to be a good approximation, but its validity became worse with decreasing D_q. At last, the applicability of the g formulae constructed on the basis of CDP and spin Hamiltonian theory, together with the difficulties in the case of orbital degeneration, were discussed.