晶体(ZnKPO_4·6H_2O)∶VO^(2+)的自旋哈密顿参数及局域结构  

Spin Hamilonian Parameters and Local Structure of(ZnKPO_4·6H_2O)∶VO^(2+) Crystals

作　　者：涂超[1] 谢林华[1] 杜香容 

机构地区：[1]四川师范大学物理与电子工程学院,成都610101

出　　处：《人工晶体学报》2016年第8期2130-2134,共5页Journal of Synthetic Crystals

摘　　要：基于晶体场理论和电荷转移机制,采用双旋-轨耦合参量模型的3d^1离子在D_(4h)对称的晶场中自旋哈密顿参量的高阶微扰公式和晶场能级公式,计算了(ZnKPO_4·6H_2O)∶VO^(2+)晶体的光吸收谱和自旋哈密顿参量。本文不仅考虑了晶场机制,同时也考虑了电荷转移机制。计算结果与实验数据是一致的。说明电荷转移机制对(ZnKPO_4·6H_2O)∶VO^(2+)晶体的自旋哈密顿参量的结果有不可忽略的作用。Based on the crystal field theory and the charge transfer mechanism, the double- spin-orbit-coupling parameter model of the 3d^1 ion in the D4h symmetry the crystal field of the spin Hamiltonian parameters high-order perturbation formulas and crystal field energy formulas, the optical absorption spectrum and the spin Hamiltonian parameters of the （ZnKPO4 · 6H2O ）： VO^2＋ crystals were calculated. In this paper, the crystal field mechanism was considered, and the charge transfer mechanism is also considered. The calculation results are in agreement with the experimental data. It shows that the charge transfer mechanism can not be ignored for the results of the spin Hamiltonian parameters of the （ZnKPO4 · 6H2O ） ： VO2 ＋ crystals.

关 键 词：自旋哈密顿参量 晶体场理论 电荷转移机制 (ZnKPO4·6H2O)∶VO^2+ 

分 类 号：O737[理学—晶体学]