单晶LiHSO4:VO2+的EPR谱及吸收光谱的理论研究

考虑到配体离子的自旋－轨道耦合作用对光谱和电子顺磁共振谱的贡献不可忽略，本文采用3d1离子在四角对称下基于双自旋－轨道耦合模型的高阶微扰公式和晶场理论公式，理论计算了LiHSO4: VO2+晶体的光谱和电子顺磁共振（EPR）参量g因子g//，g⊥和超精细结构常数A//，A⊥。计算结果与实验发现很好符合。由于晶体中过渡金属离子中心的EPR参量与其缺陷结构紧密相关，理论计算还获得了V4+杂质中心缺陷结构的信息。我们对理论结果的合理性进行了讨论。

Theoretical studies of EPR and optical absorption spectra of LiHSO4:VO2+ crystal

Since the contribution of the spin-orbital coupling interaction of the ligand to optical and electron paramagnetic resonance (EPR) spectra can not be neglected, the optical and EPR spectra (g factors g‖、g⊥ and hyperfine structure constant A‖、A⊥ of LiHSO4:VO2+ crystal are calculated from the high-order perturbation formulas on the basis of double-spin-orbital coupling model and crystal-field theory for 3d1 ion in tetragonal symmetry. The calculated results are in good agreement with the observed values. Since the EPR parameters are sensitive to the local structure of a paramagnetic impurity center, the defect structure of V4+ center in LiHSO4 crystal is obtained. The validity of the results is discussed.