Theoretical investigations of the local structure for the trigonal Co2+ center in MgTiO3 crystal

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	Theoretical investigations of the local structure for the trigonal Co2+ center in MgTiO3 crystal
	S. Y. Wu; X. Y. Gao; W. Z. Yan
	2004
发表期刊	Journal of Molecular Structure-Theochem
ISSN	0166-1280
卷号	668 期号:2-3 页码:249-252
摘要	The local structure of the trigonal Co2+ center in MgTiO3 is theoretically investigated by using the perturbation formulas of the spin Hamiltonian parameters for a 3d(7) ion in trigonal symmetry based on the cluster approach. From the studies, it can be found that the impurity Co2+ ion substitutes for Mg2+ rather than Ti4+ ion, and that the Co2+ takes an outward displacement (approximate to0.02 Angstrom) away from the center of the oxygen octahedron along the C-3 axis in MgTiO3. The theoretical spin Hamiltonian parameters calculated from the above displacement show good agreement with the observed values. The validity of the results is discussed based on the impurity displacement model for corundum-type structures. (C) 2004 Elsevier B.V. All rights reserved.
部门归属	univ elect sci & technol china, coll phys elect, dept appl phys, chengdu 610054, peoples r china. chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china.;wu, sy (reprint author), univ elect sci & technol china, coll phys elect, dept appl phys, chengdu 610054, peoples r china;wushaoyi@netease.com
关键词	Electron Paramagnetic Resonance Crystal-field Theory And Spin Hamiltonians Local Structure Co2++ Mgtio3 Atomic Screening Constants Superposition Model Epr Parameters Al2o3 Crystal Scf Functions Ions Sites Displacement Esr
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WOS记录号	WOS:000220055700026
引用统计	被引频次：7[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/321006/35633
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	S. Y. Wu,X. Y. Gao,W. Z. Yan. Theoretical investigations of the local structure for the trigonal Co2+ center in MgTiO3 crystal[J]. Journal of Molecular Structure-Theochem,2004,668(2-3):249-252.
APA	S. Y. Wu,X. Y. Gao,&W. Z. Yan.(2004).Theoretical investigations of the local structure for the trigonal Co2+ center in MgTiO3 crystal.Journal of Molecular Structure-Theochem,668(2-3),249-252.
MLA	S. Y. Wu,et al."Theoretical investigations of the local structure for the trigonal Co2+ center in MgTiO3 crystal".Journal of Molecular Structure-Theochem 668.2-3(2004):249-252.