Theoretical studies of the EPR parameters and the local structure of the tetragonal Fe+ center in KTaO3

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	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
发表期刊	Zeitschrift Fur Naturforschung Section a-a Journal of Physical Sciences
ISSN	0932-0784
卷号	60 期号:1-2 页码:101-105
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.
部门归属	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
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
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WOS记录号	WOS:000227952300017
引用统计	被引频次：1[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/35130
专题	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.