Theoretical investigations of the local structure and the EPR parameters of Mn4+ in LiF : U : Mn crystal

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	Theoretical investigations of the local structure and the EPR parameters of Mn4+ in LiF : U : Mn crystal
	S. Y. Wu; W. H. Wei; H. N. Dong
	2003
发表期刊	Zeitschrift Fur Naturforschung Section a-a Journal of Physical Sciences
ISSN	0932-0784
卷号	58 期号:12 页码:672-676
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.
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. chongqing 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;wushaoyi@netease.com
关键词	Defect Structure Electron Paramagnetic Resonance (Epr) Crystal-field Theory Mn4++ Lif Superposition Model Color-centers Ions Spectrum Sro
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WOS记录号	WOS:000188848100002
引用统计	被引频次：5[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/321006/36081
专题	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.