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应用不可约张量方法和群的理论构造了三角对称晶场中3d5组态离子的252阶可完全对角化的微扰哈密顿矩阵,利用该矩阵计算了LiNbO3∶Fe3+晶体的光谱精细结构、零场分裂、晶体结构、Jahn-Teller(J-T)效应,其理论计算值与实验值相符合,并研究了自旋四重态、自旋二重态分别对基态能级的影响,证明了自旋四重态对基态能级的贡献是主要的,自旋二重态对基态能级的贡献虽很小,但却是不可忽略的.在此基础上,进一步研究了自旋-轨道耦合作用、自旋-自旋耦合作用对LiNbO3∶Fe3+晶体的光谱精细结构和零场分裂参量的影响,发现自旋-轨道耦合作用是最主要的,自旋-自旋耦合作用也是不可忽略的.研究表明,该种物质的四重态光谱结构中含有J-T效应.其产生原因是自旋-轨道耦合及三角畸变的共同作用的结果,两者缺一不可.
The 252 order fully perturbative Hamiltonian matrix of 3d5 configurable ions in a trigonal symmetric crystal field is constructed by applying the irreducible tensor method and the theory of group. The spectral fine structure of LiNbO3: Fe3 + crystal is calculated by the matrix. Zero-field splitting, crystal structure, Jahn-Teller (JT) effect. The theoretical calculated values are consistent with the experimental values. The effects of spin quadruplet and spin doublet states on the ground- The contribution of spin quadruplet to the ground-state energy level is dominant, and the contribution of the spin-dipole state to the ground-state energy level is small but not negligible. On this basis, the spin-orbit coupling Spin-spin coupling on the spectral fine structure and zero-field splitting parameters of LiNbO3: Fe3 + crystal, we found that the spin-orbit coupling is the most important and the spin-spin coupling is also not negligible. It is shown that the JT effect is contained in the quaternary structure of the material, which is due to the combined effect of spin-orbit coupling and triangular distortion, both of which are indispensable.