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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
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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.
出处 《Chinese Journal of Chemical Physics》 SCIE CAS CSCD 2011年第2期167-172,I0003,共7页 化学物理学报(英文)
关键词 Complete energy matrix Double spin-orbit coupling parameter model Local structure distortion 完全能量知阵 双自旋轨道耦合系数模型 局域结构畸变
分类号 O [理学]
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