红宝石晶体的基态能级分裂及Jahn-Teller效应

应用不可约张量方法和群的理论构造了三角对称晶场中考虑自旋-轨道相互作用，自旋-自旋相互作用的3d³/3d⁷离子的可完全对角化的120阶微扰哈密顿矩阵，利用该矩阵计算了红宝石晶体的基态能级、零场分裂参量和Jahn-Teller效应，研究了自旋-轨道的自旋二重态对基态能级的贡献，证明其二重态对基态能级的贡献是不可忽略的，理论计算值与实验值相符合.在此基础上，进一步研究了自旋-自旋相互作用对红宝石晶体的光谱精细结构和零场分裂参量的影响，发现自旋-自旋相互作用对零场分裂参量的影响是不可忽略的. 关键词： 基态能级 精细结构 自旋-轨道相互作用 零场分

Energy-level splitting of ground-states and Jahn-Teller effects in ruby crystal

The completely diagonalized Hamiltonian matrixes of order 120 of 3d³/3d⁷ ions configuration in the trigonal symmetry have been established by irreducible representation method and group theory, taking into account spin-orbit interaction and spin-spin interaction. The ground-state energy levels, the zero-splitting parameter and Jahn-Teller effect of ruby crystal were calculated with the matrixes. The contributions of spin doublets for the ground-state energy levels were studied. The results show that the contributions of doublets cannot be neglected. The values of theoretical calculation conform with the experiments. On this basis, the influence of spin-spin interaction on the fine structure and zero-field splitting parameter of ruby crystal was further studied, and we found that the influence of spin-spin interaction on the zero-field splitting cannot be neglected.