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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.
应用不可约张量理论构造了三角对称晶场中3d2/3d8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。