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 | |
| 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 |
| 推荐引用方式 GB/T 7714 | 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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