Investigation of the optical spectra and spin-Hamiltonian parameters for the rhombic Cu(2+) center in beta-Ca(3)(PO(4))(2)
文献类型：期刊论文
| 作者 | W. C. Zheng ; D. T. Zhang ; L. He ; P. Su |
| 刊名 | Physica Scripta
 |
| 出版日期 | 2011 |
| 卷号 | 84期号:2 |
| 关键词 | beta-tricalcium phosphate atomic screening constants single-crystals spectroscopic properties scf functions epr-spectra ions sites field absorption |
| ISSN号 | 0031-8949 |
| 中文摘要 | The four optical band positions and six spin-Hamiltonian parameters (the g factors g(i) and the hyperfine structure constants A(i), i = x, y, z) for the rhombic Cu(2+) center in fi-Ca(3)(PO(4))(2) are calculated by two theoretical methods: the complete diagonalization (of energy matrix) method and the perturbation theory method (PTM). Both methods are based on the cluster approach, in which the covalence due to admixture of ligands to the central metal ion is considered. The calculated results of the two methods are close to each other and agree with the experimental values. This suggests that both methods are effective in explaining the optical and electron paramagnetic resonance data for d(9) ions in crystals. The calculations also show that although the admixture of vertical bar d(z)(2)> to the ground state wave function is small, it should not be neglected in calculations of spin-Hamiltonian parameters. So, in PTM, the high-order perturbation formulae of spin-Hamiltonian parameters based on the cluster approach for d(9) ion in rhombic symmetry should be derived by taking into account the admixture of the vertical bar d(z)(2)> state to the vertical bar d(x2-y2)> ground state. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://210.72.142.130/handle/321006/30976]  |
| 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,D. T. Zhang,L. He,et al. Investigation of the optical spectra and spin-Hamiltonian parameters for the rhombic Cu(2+) center in beta-Ca(3)(PO(4))(2)[J]. Physica Scripta,2011,84(2). |
| APA | W. C. Zheng,D. T. Zhang,L. He,&P. Su.(2011).Investigation of the optical spectra and spin-Hamiltonian parameters for the rhombic Cu(2+) center in beta-Ca(3)(PO(4))(2).Physica Scripta,84(2). |
| MLA | W. C. Zheng,et al."Investigation of the optical spectra and spin-Hamiltonian parameters for the rhombic Cu(2+) center in beta-Ca(3)(PO(4))(2)".Physica Scripta 84.2(2011). |
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来源：金属研究所
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