Theoretical study of electron paramagnetic resonance spectrum for ion in system

Li, Jufen; Kuang, Xiao‐Yu; Huang, Xiao-Fen; Lü, Cheng; Mao, Ai-Jie

doi:10.1016/j.jmmm.2006.06.020

Journal of Magnetism and Magnetic Materials

2007

DOI: 10.1016/j.jmmm.2006.06.020

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Theoretical study of electron paramagnetic resonance spectrum for ion in system

Jufen Li

Xiao‐Yu Kuang

Xiao-Fen Huang

et al.

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Studies of the g factors and the superhyperfine parameters for Ni3+ in the fluoroperovskites

Wang

et al. 2009

Pramana - J Phys

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The g factors and the ligand superhyperfine parameters A and B for Ni 3+ in KMgF3, CsCaF3 and RbCaF3 are theoretically studied from the formulas of these parameters for a 3d 7 ion under octahedral environments in the weak field scheme. The unpaired spin densities for the fluorine 2s, 2pσ and 2pπ orbitals are quantitatively determined from the molecular orbital and configuration interaction coefficients based on the cluster approach. The calculated results show good agreement with the experimental data, based on only one adjustable parameter (i.e., the proportionality factor ρ related to the ligand s-and p-orbitals). The superhyperfine parameters for the axial and planar ligands in RbCaF3:Ni 3+ are satisfactorily interpreted from the different impurity-ligand distances due to the elongation of the ligand octahedron during cubic-to-tetragonal phase transition.

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Studies of the g factors and the superhyperfine parameters for Ni3+ in the fluoroperovskites

Wang

et al. 2009

Pramana - J Phys

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Theoretical studies of the dependence of EPR g-factors on local structure for the trigonal Er3+–VK centres in KMgF3 and KZnF3

Chai

Kuang

Liang

et al. 2015

Journal of Physics and Chemistry of Solids

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Investigation of the Fe3+ centers in perovskite KMgF3 through a combination of ab initio (density functional theory) and semi-empirical (superposition model) calculations

Emül

Erbahar

Açıkgöz

2015

Journal of Applied Physics

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Analyses of the local crystal and electronic structure in the vicinity of Fe3+ centers in perovskite KMgF3 crystal have been carried out in a comprehensive manner. A combination of density functional theory (DFT) and a semi-empirical superposition model (SPM) is used for a complete analysis of all Fe3+ centers in this study for the first time. Some quantitative information has been derived from the DFT calculations on both the electronic structure and the local geometry around Fe3+ centers. All of the trigonal (K-vacancy case, K-Li substitution case, and normal trigonal Fe3+ center case), FeF5O cluster, and tetragonal (Mg-vacancy and Mg-Li substitution cases) centers have been taken into account based on the previously suggested experimental and theoretical inferences. The collaboration between the experimental data and the results of both DFT and SPM calculations provides us to understand most probable structural model for Fe3+ centers in KMgF3.

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Theoretical study of electron paramagnetic resonance spectrum for ion in system

Cited by 3 publications

References 22 publications

Studies of the g factors and the superhyperfine parameters for Ni3+ in the fluoroperovskites

Studies of the g factors and the superhyperfine parameters for Ni3+ in the fluoroperovskites

Theoretical studies of the dependence of EPR g-factors on local structure for the trigonal Er3+–VK centres in KMgF3 and KZnF3

Investigation of the Fe3+ centers in perovskite KMgF3 through a combination of ab initio (density functional theory) and semi-empirical (superposition model) calculations

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