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

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

作　　者：曹喜民[1] 邝小渝[1,2] 李成刚[1] 柴瑞鹏[1] 

机构地区：[1]四川大学原子与分子物理研究所,成都610064 [2]中国科学院国际材料物理中心,沈阳110016

出　　处：《Chinese Journal of Chemical Physics》2011年第2期167-172,I0003,共7页化学物理学报（英文）

摘　　要：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.

关 键 词：Complete energy matrix Double spin-orbit coupling parameter model Local structure distortion 

分 类 号：O[理学]