| Theoretical studies of the EPR parameters and the local structure of the tetragonal Fe+ center in KTaO3 | |
| S. Y. Wu; H. N. Dong; X. Y. Gao | |
| 2005 | |
| Source Publication | Zeitschrift Fur Naturforschung Section a-a Journal of Physical Sciences
 |
| ISSN | 0932-0784 |
| Volume | 60Issue:1-2Pages:101-105 |
| Abstract | 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. |
| description.department | univ elect sci & technol china, dept appl phys, chengdu 610054, peoples r china. chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china. beijing univ posts & telecommun, coll elect engn, chongqing 400065, peoples r china.;wu, sy (reprint author), univ elect sci & technol china, dept appl phys, chengdu 610054, peoples r china;shaoyi_wu@163.com |
| Keyword | 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 |
| URL | 查看原文 |
| WOS ID | WOS:000227952300017 |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.imr.ac.cn/handle/321006/35130 |
| Collection | 中国科学院金属研究所 |
| Recommended Citation 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. |
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