Theoretical studies of the local structures and the spin Hamiltonian parameters of the tetragonal Ru3+ centers in AgCl and AgBr
文献类型：期刊论文
| 作者 | S. Y. Wu ; Q. Fu ; H. M. Zhang ; G. D. Lu |
| 刊名 | Journal of Alloys and Compounds
 |
| 出版日期 | 2008 |
| 卷号 | 455期号:1-2页码:42-46 |
| 关键词 | inorganic materials crystal and ligand fields point defects electron paramagnetic resonance electron-paramagnetic-resonance atomic screening constants laser-light generation color image-formation silver-chloride scf functions crystals bromide ions cr3+ |
| ISSN号 | 0925-8388 |
| 中文摘要 | The local structures and the spin Hamiltonian parameters of the tetragonal Ru3+ centers in AgCl and AgBr are theoretically studied from the perturbation formulas of these parameters for a 4d(5) ion in tetragonally distorted octahedra. In these formulas, the contributions from the spin-orbit coupling coefficient and the s- and p- orbitals of the ligands are taken into account from the cluster approach. Based on the studies, the impurity centers are attributed to the substitutional Ru3+ occupying the Ag' site associated with one and two next nearest neighbouring cation vacancy V-Ag along the [100] (or C-4) axis for AgCl and AgBr, respectively. Due to the electrostatic repulsion of the V-Ag, the halide ligand(s) intervening in the V-Ag and the impurity Ru3+ are found to displace away from the vacancy by an amount Delta Z approximate to 0.156 angstrom (or 0.185 angstrom) along the C-4 axis for AgCl (or AgBr), respectively. The theoretical results based on the above defect models and the displacements Delta Z show good agreement with the experimental data. The contributions to the spin Hamiltonian parameters from the ligand orbitals and spin-orbit coupling coefficient are also discussed. (c) 2007 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/321006/33207]  |
| 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 | S. Y. Wu,Q. Fu,H. M. Zhang,et al. Theoretical studies of the local structures and the spin Hamiltonian parameters of the tetragonal Ru3+ centers in AgCl and AgBr[J]. Journal of Alloys and Compounds,2008,455(1-2):42-46. |
| APA | S. Y. Wu,Q. Fu,H. M. Zhang,&G. D. Lu.(2008).Theoretical studies of the local structures and the spin Hamiltonian parameters of the tetragonal Ru3+ centers in AgCl and AgBr.Journal of Alloys and Compounds,455(1-2),42-46. |
| MLA | S. Y. Wu,et al."Theoretical studies of the local structures and the spin Hamiltonian parameters of the tetragonal Ru3+ centers in AgCl and AgBr".Journal of Alloys and Compounds 455.1-2(2008):42-46. |
入库方式： OAI收割
来源：金属研究所
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