中国科学院机构知识库网格
Chinese Academy of Sciences Institutional Repositories Grid
Theoretical calculations of spin-Hamiltonian parameters and defect structures for Cu2+ in trigonally-distorted tetrahedral sites of ZnO and GaN crystals

文献类型:期刊论文

作者W. C. Zheng ; L. He ; Y. Mei
刊名Philosophical Magazine
出版日期2009
卷号89期号:9页码:789-796
关键词Cu2+ crystal field defect structures electron paramagnetic resonance GaN ZnO atomic screening constants local-structure scf functions ions field fe3+ epr impurities resonance
ISSN号1478-6435
中文摘要The spin-Hamiltonian (SH) parameters (g factors g//, g and hyperfine structure constants 63A//, 63A, 65A//, 65A) for Cu2+ ions in the trigonally-distorted tetrahedral sites of ZnO and GaN crystals are calculated from a complete diagonalization (of energy matrix) method (CDM) based on a two spin-orbit parameter model for d9 ions in trigonal symmetry. In the method, the Zeeman and hyperfine interaction terms are added to the Hamiltonian in the conventional CDM. The calculated results are in good agreement with the experimental values. The calculated SH parameters are also compared with those using the traditional diagonalization method or perturbation method only within the 2T2 term. It appears that, for exact calculations of SH parameters of d9 ions in trigonal tetrahedral clusters in crystals, the present CDM is preferable to the traditional diagonalization method or perturbation method within the 2T2 term. The local structures of Cu2+ centers (which differ from the corresponding structure in the host crystal) in ZnO : Cu2+ and GaN : Cu2+ are obtained from the calculations. The results are discussed.
原文出处://WOS:000264274600005
公开日期2012-04-13
源URL[http://210.72.142.130/handle/321006/32612]  
专题金属研究所_中国科学院金属研究所
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W. C. Zheng,L. He,Y. Mei. Theoretical calculations of spin-Hamiltonian parameters and defect structures for Cu2+ in trigonally-distorted tetrahedral sites of ZnO and GaN crystals[J]. Philosophical Magazine,2009,89(9):789-796.
APA W. C. Zheng,L. He,&Y. Mei.(2009).Theoretical calculations of spin-Hamiltonian parameters and defect structures for Cu2+ in trigonally-distorted tetrahedral sites of ZnO and GaN crystals.Philosophical Magazine,89(9),789-796.
MLA W. C. Zheng,et al."Theoretical calculations of spin-Hamiltonian parameters and defect structures for Cu2+ in trigonally-distorted tetrahedral sites of ZnO and GaN crystals".Philosophical Magazine 89.9(2009):789-796.

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来源:金属研究所

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