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Theoretical Investigations of the Local Structure Distortion and EPR Parameter for Ni2+-doped Perovskite Fluorides
Xi-min Cao,Xiao-yu Kuang*,Cheng-gang Li,Rui-peng Chai
Author NameAffiliationE-mail
Xi-min Cao Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China  
Xiao-yu Kuang* Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China International Centre for Materials Physics, Chinese Academy of Sciences, Shenyang 110016, China scu_kxy@163.com 
Cheng-gang Li Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China  
Rui-peng Chai Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China  
Abstract:
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.
Key words:  Complete energy matrix, Double spin-orbit coupling parameter model, Local structure distortion
FundProject:
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
曹喜民,邝小渝*,李成刚,柴瑞鹏
摘要:
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.
关键词:  完全能量矩阵,双自旋轨道耦合系数模型,局域结构畸变
DOI:10.1088/1674-0068/24/02/167-172
分类号: