Ni^2＋掺杂到氟化物钙钛矿中的局域结构畸变和基态分裂的理论研究

Theoretical Investigations of the Local Structure Distortion and EPR Parameter for Ni2＋-doped Perovskite Fluorides

基于双自旋轨道耦合系数模型并结合完全能最矩阵的方法，研究了AMF3（A=K，Rb；M=Zn，Cd，Ca）：Ni2＋和K2ZnF4：Ni2＋体系中Ni2＋的基态分裂和局域结构．通过模拟光谱和电子顺磁共振（EPR）谱，结果显示在研究氟化物络合分子的能级精细结构和局域结构畸变时，配体F-体系的自旋轨道耦合机理的影响不可忽略，同时讨论了EPR参晕随夹角、自选轨道耦合、平均参量以及偏离参最的变化规律．

By analyzing the optical spectra and electron paramagnetic resonance parameter D, the local structure distortion of （NiF6）4- clusters in AMF3 （A=K, Rb; M=Zn, Cd, Ca） and K2ZnF4 series are studied using the complete energy matrix based on the double spin-orbit coupling parameter model for configuration ions in a tetragonal ligand field. The results indicate that the contribution of ligand to spin-orbit coupling interaction should be considered for our studied systems. Moreover, the relationships between D and the spin-obit coupling coefficients as well as the average parameter and the divergent parameter are discussed.