晶体C_3H_7NO_2:VO^(2+)的自旋哈密顿参数及局域结构

Spin Hamilonian Parameters and Local Structure of C_3H_7NO_2:VO^(2+) Crystals

在晶体场理论(CF机制)和电荷转移机制(CT机制)的基础上,结合双自旋-轨道耦合参量模型、自旋哈密顿量的高阶微扰公式及晶场能量公式计算得到C_3H_7NO_2:VO^(2+)晶体的自旋哈密顿量(EPR参量)和吸收光谱,及电荷转移跃迁能级.对比只采用CF机制和采用双重机制下的计算结果,发现高价钒离子(V^(4+))掺杂在C_3H_7NO_2晶体中的CT机制对于其EPR参量的影响不能忽略.

Based on the crystal field theory（CF mechanism）and the charge transfer mechanism（CT mechanism）,the spin Hamilonian parameters（EPR parameters）,the optical absorption spectrum and the charge transfer transition energy levels of C3H7NO2：VO2＋ crystal are calculated by the double spin orbit coupling parameter model,the high-order perturbation formulas of spin Hamiltonian parameters and the crystal field energy formulas.The results calculated by using the CF mechanism and the results calculated by using the double mechanism are compared.It is found that the contribution of the CT mechanism to the C3H7NO2 crystal doped with high valence vanadium ion（V4＋） could not be ignored,when calculating EPR parameters of this crystal.