NH_4ZnPO_4:Mn^(2+)晶体的g因子和零场分裂的理论研究

Theoretical studies of g-factor and zero field splitting parameters for NH_4ZnPO_4:Mn^(2+) crystal

采用半自洽场3d轨道模型、点电荷模型和平均共价因子模型,计算了NH4ZnPO4:Mn2+晶体中Mn2+电子顺磁共振的g因子和零场分裂参量D、E.计算结果显示D、E的理论值和实验值(D=176×10-4cm-1、E=58×10-4cm-1)符合得很好,并分析指出了g因子的反常.

According to Semi-SCF 3d-Orbit Model, the Point-Charge Model and the average covalent factor Model, the g-factor and the zero-field splitting D and E are calculated. The calculated results of ZFS parameters D,E are in good agreement with the experimental results （experimental values D=176×10^-4cm^-1、E=58×10^-4cm^-1） and finger out g-factor is an exception.