用光谱和零场分裂确定晶体K_2ZnF_4:Ni^(2+)的局部结构参数

Determination of the Local Structural Parameters for K_2ZnF_4:Ni^(2+) Crystal by Optical Spectra and Zero-field Splitting

采用半自洽场(semi-SCF)d-轨道模型和点电荷-偶极子模型,利用完全对角化方法,由K2ZnF4:Ni2+的d-d跃迁光谱和零场分裂D,确定了晶体K2ZnF4:Ni2+在常温(290 K)和低温(4.2 K)下的局部结构参数,并预测了顺磁g因子的大小.建立了局部结构参数与光谱、零场分裂之间的定量关系,并统一解释了K2ZnF4:Ni2+晶体的光谱和零场分裂的实验值,所得理论结果与实验值符合得很好.

According to the complete diagolmlization procedure（CDP）, the semi-SCF d-orbit model and the point charge-dipole model proposed by Zhao, the local structural parameter, and the EPR g-factor of K2ZnF4：Ni^2＋ at room temperature （290 K） and low temperature （4.2 K） are determined by the d-d transition optical spectra and zero-field sphtting（ZFS） D-value. The paramagnetic g-factor is pretested. At the same time, the relationship between the optical spectra, ZFS and the local structural parameters is set up. The optical spectra and ZFS of K2ZnF4 ： Ni2^＋ crystal can be interpreted uniformly. The theoretical results are in good agreement with experimental data.