Investigations on the local angular distortions and the spin-Hamiltonian parameters for Ni(+) in sulfides
文献类型：期刊论文
| 作者 | H. M. Zhang ; S. Y. Wu ; Y. X. Hu ; X. F. Wang ; P. Xu |
| 刊名 | Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy
 |
| 出版日期 | 2009 |
| 卷号 | 73期号:5页码:879-883 |
| 关键词 | Electron paramagnetic resonance Defect structures Crystal-fields and spin-Hamiltonians Ni(+) CuAlS(2) CuGaS(2) AgGaS(2) electron-paramagnetic resonance atomic screening constants chalcopyrite semiconductors optical-properties epr parameters scf functions site dependence aggas2 ions |
| ISSN号 | 1386-1425 |
| 中文摘要 | The local angular distortions and the spin-Hamiltonian parameters (the g factors and the hyperfine parameters) for Ni(+) in ABS(2) (A=Cu, Ag; B=Al, Ga) ternary sulfides are theoretically investigated from the perturbation formulas of these parameters for 3d(9) ions in a tetragonally distorted tetrahedron. In view of the strong covalency of such systems, the ligand orbital and spin-orbit coupling contributions are taken into account using the cluster approach. The local impurity-ligand bond angles in the Ni(+) centers are found to be about 1.4-4.5 degrees smaller than those of the host monovalent A sites in the pure crystals, due to size mismatching substitution. As a result, the ligand tetrahedra exhibit slight elongation in CuBS(2):Ni(+) and slight compression in AgGaS(2):Ni(+). The calculated spin-Hamiltonian parameters, optical transitions and the relative intensity ratios show reasonable agreement with the experimental data. (C) 2009 Elsevier B.V. All rights reserved. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://210.72.142.130/handle/321006/32541]  |
| 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 | H. M. Zhang,S. Y. Wu,Y. X. Hu,et al. Investigations on the local angular distortions and the spin-Hamiltonian parameters for Ni(+) in sulfides[J]. Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy,2009,73(5):879-883. |
| APA | H. M. Zhang,S. Y. Wu,Y. X. Hu,X. F. Wang,&P. Xu.(2009).Investigations on the local angular distortions and the spin-Hamiltonian parameters for Ni(+) in sulfides.Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy,73(5),879-883. |
| MLA | H. M. Zhang,et al."Investigations on the local angular distortions and the spin-Hamiltonian parameters for Ni(+) in sulfides".Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy 73.5(2009):879-883. |
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来源：金属研究所
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