Ni2+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

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.     

Ni2+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

基于双自旋轨道耦合系数模型并结合完全能量矩阵的方法,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^-对体系的自旋轨道耦合机理的影响不可忽略,同时讨论了EPR参量随夹角、自选轨道耦合、平均参量以及偏离参量的变化规律.