Theoretical investigation of zero-field splitting and local structure distortion for a substitution of Fe ion in CdCl2 crystal |
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Authors: | Lu Cheng Yang Xiong |
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Affiliation: | a Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China b International Centre for Materials Physics, Chinese Academy of Science, Shenyang 110016, China |
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Abstract: | A theoretical method for studying the inter-relation between electron and molecule structure is proposed on the basis of the complete energy matrices of the electron-electron repulsion, the ligand-field and the spin-orbit coupling for d5 configuration ion in a trigonal ligand-field. As an application, the local distortion structure of (FeCl6)3- coordination complex for Fe3+ ions doped into CdCl2 is investigated. Both the second-order zero-field splitting parameter and fourth-order zero-field splitting parameter are considered simultaneously in the structural investigation. By diagonalizing the complete energy matrices, the local structure distortion parameters ΔR=−0.24 Å, Δθ=2.137° at 26 K and ΔR=−0.203 Å, Δθ=2.515° at 225 K for Fe3+ ions in CdCl2 are determined. These results elucidate a microscopic origin of various ligand-field parameters which are usually used empirically for the interpretation of electron paramagnetic resonance results. It is found that the theoretical results are in good agreement with the experimental values. |
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Keywords: | D. Electron paramagnetic resonance |
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