Xi-min Cao, Xiao-yu Kuang, Cheng-gang Li, Rui-peng Chai. Theoretical Investigations of the Local Structure Distortion and EPR Parameter for Ni2+-doped Perovskite Fluorides[J]. Chinese Journal of Chemical Physics , 2011, 24(2): 167-172. doi: 10.1088/1674-0068/24/02/167-172
Citation: Xi-min Cao, Xiao-yu Kuang, Cheng-gang Li, Rui-peng Chai. Theoretical Investigations of the Local Structure Distortion and EPR Parameter for Ni2+-doped Perovskite Fluorides[J]. Chinese Journal of Chemical Physics , 2011, 24(2): 167-172. doi: 10.1088/1674-0068/24/02/167-172

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

doi: 10.1088/1674-0068/24/02/167-172
  • Received Date: 2010-11-25
  • 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.
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Theoretical Investigations of the Local Structure Distortion and EPR Parameter for Ni2+-doped Perovskite Fluorides

doi: 10.1088/1674-0068/24/02/167-172

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.

Xi-min Cao, Xiao-yu Kuang, Cheng-gang Li, Rui-peng Chai. Theoretical Investigations of the Local Structure Distortion and EPR Parameter for Ni2+-doped Perovskite Fluorides[J]. Chinese Journal of Chemical Physics , 2011, 24(2): 167-172. doi: 10.1088/1674-0068/24/02/167-172
Citation: Xi-min Cao, Xiao-yu Kuang, Cheng-gang Li, Rui-peng Chai. Theoretical Investigations of the Local Structure Distortion and EPR Parameter for Ni2+-doped Perovskite Fluorides[J]. Chinese Journal of Chemical Physics , 2011, 24(2): 167-172. doi: 10.1088/1674-0068/24/02/167-172

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