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题名: Studies of the spin Hamiltonian parameters and local structure for ZnO:Cu(2+)
作者: S. Y. Wu;  L. H. Wei;  Z. H. Zhang;  X. F. Wang;  Y. X. Hu
发表日期: 2008
摘要: The spin Hamiltonian parameters (the g factors and the hyperfine structure constants) and local structure for ZnO:Cu(2+) are theoretically studied from the perturbation formulas of these parameters for a 3d(9) ion under trigonally distorted tetrahedra. The ligand orbital and spin-orbit coupling contributions are taken into account from the cluster approach due to the significant covalency of the [CuO(4)](6-) cluster. According to the investigations, the impurity Cu(2+) is Suggested not to locate on the ideal Zn(2+) site in ZnO but to undergo a slight outward displacernent (approximate to 0.01 angstrom) away from the ligand triangle along C(3) axis. The calculated spin Hamiltonian parameters are in good agreement with the observed values. The validity of the above impurity displacement is also discussed. (C) 2008 Elsevier B.V. All rights reserved.
KOS主题词: Electron paramagnetic resonance;  Electron paramagnetic resonance spectroscopy;  Electron nuclear double resonance;  spin Hamiltonians;  Electron paramagnetic resonance;  Electron paramagnetic resonance spectroscopy;  Electron nuclear double resonance;  Crystals;  Methanol;  Semiconductors;  crystal impurities;  Catalysts;  Hydrogen;  Ions
刊名: Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy
相关网址: <Go to ISI>://WOS:000261249100023
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Recommended Citation:
S. Y. Wu,L. H. Wei,Z. H. Zhang,et al. Studies Of The Spin Hamiltonian Parameters And Local Structure For Zno:cu(2+)[J]. Spectrochimica Acta Part A-molecular And Biomolecular Spectroscopy,2008,71(4):1307-1310.

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