Theoretical studies of the EPR parameters and the local structure of the tetragonal Fe+ center in KTaO3
文献类型：期刊论文
| 作者 | S. Y. Wu ; H. N. Dong ; X. Y. Gao |
| 刊名 | Zeitschrift Fur Naturforschung Section a-a Journal of Physical Sciences
 |
| 出版日期 | 2005 |
| 卷号 | 60期号:1-2页码:101-105 |
| 关键词 | defect structures electron paramagnetic resonance (EPR) crystal- and ligand-fields Fe+ KTaO3 electron-paramagnetic-resonance atomic screening constants nominally pure ktao3 scf functions dipole glass ions impurities scattering crystal sites |
| ISSN号 | 0932-0784 |
| 中文摘要 | The EPR parameters (zero-field splitting D and g factors g(parallel to) and g(perpendicular to)) and the local structure for the tetragonal Fe+ center in KTaO3 are theoretically studied by using the perturbation formulas of the EPR parameters for a 3d(7) ion in tetragonally distorted dodecahedra. Based on these studies, we find that the impurity Fe+ may not locate on the regular dodecahedral K+ site but suffer a large off-center displacement Delta Z (approximate to 0.43 angstrom) along one of the < 100 > (or C-4) axes, which is responsible for the large tetragonal distortion of the impurity center. The displacement Delta Z obtained in this work is comparable with that (approximate to 0.46 angstrom) of a similar monovalent Li+ on K+ site of KTaO3 obtained from the nuclear quadrupole shift and can be regarded as reasonable. The calculated g factors, particularly the anisotropy Delta g (= g(perpendicular to) - g(parallel to)) based on the above displacement, agree with the observed values. |
| 原文出处 | |
| 公开日期 | 2012-04-14 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/35130]  |
| 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,H. N. Dong,X. Y. Gao. Theoretical studies of the EPR parameters and the local structure of the tetragonal Fe+ center in KTaO3[J]. Zeitschrift Fur Naturforschung Section a-a Journal of Physical Sciences,2005,60(1-2):101-105. |
| APA | S. Y. Wu,H. N. Dong,&X. Y. Gao.(2005).Theoretical studies of the EPR parameters and the local structure of the tetragonal Fe+ center in KTaO3.Zeitschrift Fur Naturforschung Section a-a Journal of Physical Sciences,60(1-2),101-105. |
| MLA | S. Y. Wu,et al."Theoretical studies of the EPR parameters and the local structure of the tetragonal Fe+ center in KTaO3".Zeitschrift Fur Naturforschung Section a-a Journal of Physical Sciences 60.1-2(2005):101-105. |
入库方式： OAI收割
来源：金属研究所
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