掺入Mg2+对CsNiCl3晶体的基态能级、零场分裂参量及Jahn-Teller效应的影响

应用不可约张量理论构造了三角对称晶场中3d²/3d^８态离子的45阶可完全对角化的微扰哈密顿矩阵，在考虑了以前工作中被忽略的自旋-自旋耦合作用的基础上计算了CsNiCl₃晶体和CsNiCl₃:Mg²⁺晶体的基态能级、晶体结构、零场分裂参量和Jahn-Teller效应，研究了掺入Mg²⁺对CsNiCl₃晶体的光谱、零场分裂参量及Jahn-Teller效应的影响和自旋单重态对基态能级的贡献，发现掺杂使得晶体结构产生畸变，从而改变晶体光谱的精细结构和零场分裂参量，不改变Jahn-Teller效应的分裂规律但改变分裂的大小. 关键词： 基态能级 掺杂 零场分裂 自旋-自旋耦合

The effect of doping CsNiCl3 crystal with Mg2+ on its ground level and Zero-field splitting parameters with Jahn-Teller effect

The completely diagonalized Hamiltonian matrices of 3d²/3d⁸ ion configuration in the trigonal symmetry have been established by irreducible representation method. Taken into account the influence of the spin-spin coupling interactions omitted in previous publications, the spectra and the constants of crystal structure and zero-field splitting parameters of CsNiCl₃ crystal and CsNiCl₃: Mg²⁺ crystal are calculated and the influence of the doping to the spectra, the constants of crystal structure, zero-field splitting parameters and Jahn-Teller effect are studied. The results show that doping can change the structure of crystal which brings about the changes in the spectra and zero-field splitting parameters as well as Jahn-Teller effect.