Studies on the defect structures for two Rh2+ centers in LiD

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	Studies on the defect structures for two Rh2+ centers in LiD
	H. M. Zhang; S. Y. Wu; G. D. Lu; L. H. Wei; Z. H. Zhang
	2008
发表期刊	Journal of Alloys and Compounds
ISSN	0925-8388
卷号	464 期号:1-2 页码:18-22
摘要	The defect structures for two Rh2+ centers {A} and {O} in LiD are theoretically studied by analyzing their experimental EPR parameters, based on the perturbation formulas of these parameters for a 4d(7) ion with low spin (S = 1/2) in tetragonally compressed octahedra and orthorhombically elongated octahedra. Center {A} call be attributed to the substitutional Rh2+ at the Li+ site, associated with the next nearest neighbouring (nnn) Li+ vacancy V-Li along [0 0 1] (or C-4) axis as the compensator. In this center, the intervening ligand D- in Rh2+ and the V-Li is found to shift towards Rh2+ by an amount Delta Z(A) approximate to 0.01 angstrom due to the electrostatic repulsion of the V-Li. Center {O} is assigned to the elongation delta approximate to 0.072 angstrom of the ligand octahedron along [0 0 1] axis due to the Jahn-Teller effect, associated with one nnn V-Li along [1 0 0] (or X) axis. The intervening ligand may also suffer a displacement Delta X-o approximate to 0. 11 angstrom towards Rh2+. In the calculations of the hyperfine structure constants, the reduction factors H (approximate to 0.49 and 0.93) due to the Rh2+ 4d-5s orbital admixture are obtained for centers {A} and {0}. (C) 2007 Elsevier B.V. All rights reserved.
部门归属	[zhang, hua-ming; wu, shao-yi; lu, guang-duo; wei, li-hua; zhang, zhi-hong] univ elect sci & technol china, dept appl phys, chengdu 610054, peoples r china. [wu, shao-yi] chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china.;wu, sy (reprint author), univ elect sci & technol china, dept appl phys, chengdu 610054, peoples r china,peoples r china;wushaoyi@netease.com
关键词	Inorganic Materials Crystal And ligAnd Field Point Defects Electron Paramagnetic Resonance Nuclear Double-resonance Transition Metal Ions Solution-grown Nacl Hyperfine Interaction Superposition Model Spectra Crystals Lithium Hydrides Equation
URL	查看原文
WOS记录号	WOS:000259715300009
引用统计	被引频次：18[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/321006/33318
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	H. M. Zhang,S. Y. Wu,G. D. Lu,et al. Studies on the defect structures for two Rh2+ centers in LiD[J]. Journal of Alloys and Compounds,2008,464(1-2):18-22.
APA	H. M. Zhang,S. Y. Wu,G. D. Lu,L. H. Wei,&Z. H. Zhang.(2008).Studies on the defect structures for two Rh2+ centers in LiD.Journal of Alloys and Compounds,464(1-2),18-22.
MLA	H. M. Zhang,et al."Studies on the defect structures for two Rh2+ centers in LiD".Journal of Alloys and Compounds 464.1-2(2008):18-22.