Theoretical investigations of the local structure and the EPR parameters of Mn4+ in LiF : U : Mn crystal
文献类型：期刊论文
| 作者 | S. Y. Wu ; W. H. Wei ; H. N. Dong |
| 刊名 | Zeitschrift Fur Naturforschung Section a-a Journal of Physical Sciences
 |
| 出版日期 | 2003 |
| 卷号 | 58期号:12页码:672-676 |
| 关键词 | defect structure electron paramagnetic resonance (EPR) crystal-field theory Mn4+ LiF superposition model color-centers ions spectrum sro |
| ISSN号 | 0932-0784 |
| 中文摘要 | The local structure and the EPR parameters (zero-field splitting D, g factors g(parallel to) and g(perpendicular to) and hyperfine structure constants A(parallel to) andA(perpendicular to)) of Mn4+ in LiF:U:Mn crystal have theoretically been investigated by using the perturbation formulas of the EPR parameters for a 3d(3) ion in trigonally distorted octahedra. In this trigonal Mn4+ center, three U6+ ions locate on (1,1,0), (1,0,1) and (0,1,1) sites, each surrounded by Six O2- ions. Thus, the studied system is characterized as the Mn4+ associated with one host F- triangle, one O2- triangle and an additional equivalent F-,F-- triangle containing the three U6+ ions, i.e. an [MnF3O3F'(3)](8-) cluster. The central Mn4+ impurity is found to shift towards the oxygen triangle along the C-3 (or [111]) axis by an amount DeltaZ (approximate to 0.29 Angstrom) due to the strong electrostatic attraction between the Mn4+ and the oxygen triangle (and also the additional equivalent F-,F-- triangle), which increases the trigonal distortion of the Mn4+ center considerably. The calculated EPR parameters based on the above displacement DeltaZ agree reasonably with the observed values. |
| 原文出处 | |
| 公开日期 | 2012-04-14 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/36081]  |
| 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,W. H. Wei,H. N. Dong. Theoretical investigations of the local structure and the EPR parameters of Mn4+ in LiF : U : Mn crystal[J]. Zeitschrift Fur Naturforschung Section a-a Journal of Physical Sciences,2003,58(12):672-676. |
| APA | S. Y. Wu,W. H. Wei,&H. N. Dong.(2003).Theoretical investigations of the local structure and the EPR parameters of Mn4+ in LiF : U : Mn crystal.Zeitschrift Fur Naturforschung Section a-a Journal of Physical Sciences,58(12),672-676. |
| MLA | S. Y. Wu,et al."Theoretical investigations of the local structure and the EPR parameters of Mn4+ in LiF : U : Mn crystal".Zeitschrift Fur Naturforschung Section a-a Journal of Physical Sciences 58.12(2003):672-676. |
入库方式： OAI收割
来源：金属研究所
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