Theoretical studies of the local structures and the spin Hamiltonian parameters of the tetragonal Ru3+ centers in AgCl and AgBr

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	Theoretical studies of the local structures and the spin Hamiltonian parameters of the tetragonal Ru3+ centers in AgCl and AgBr
	S. Y. Wu; Q. Fu; H. M. Zhang; G. D. Lu
	2008
发表期刊	Journal of Alloys and Compounds
ISSN	0925-8388
卷号	455 期号:1-2 页码:42-46
摘要	The local structures and the spin Hamiltonian parameters of the tetragonal Ru3+ centers in AgCl and AgBr are theoretically studied from the perturbation formulas of these parameters for a 4d(5) ion in tetragonally distorted octahedra. In these formulas, the contributions from the spin-orbit coupling coefficient and the s- and p- orbitals of the ligands are taken into account from the cluster approach. Based on the studies, the impurity centers are attributed to the substitutional Ru3+ occupying the Ag' site associated with one and two next nearest neighbouring cation vacancy V-Ag along the [100] (or C-4) axis for AgCl and AgBr, respectively. Due to the electrostatic repulsion of the V-Ag, the halide ligand(s) intervening in the V-Ag and the impurity Ru3+ are found to displace away from the vacancy by an amount Delta Z approximate to 0.156 angstrom (or 0.185 angstrom) along the C-4 axis for AgCl (or AgBr), respectively. The theoretical results based on the above defect models and the displacements Delta Z show good agreement with the experimental data. The contributions to the spin Hamiltonian parameters from the ligand orbitals and spin-orbit coupling coefficient are also discussed. (c) 2007 Elsevier B.V. All rights reserved.
部门归属	[wu, shao-yi; fu, qiang; zhang, hua-ming; lu, guang-duo] 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;wushaoyi@netease.com
关键词	Inorganic Materials Crystal And ligAnd Fields Point Defects Electron Paramagnetic Resonance Electron-paramagnetic-resonance Atomic Screening Constants Laser-light Generation Color Image-formation Silver-chloride Scf Functions Crystals Bromide Ions Cr3++
URL	查看原文
WOS记录号	WOS:000255447600013
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/321006/33207
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	S. Y. Wu,Q. Fu,H. M. Zhang,et al. Theoretical studies of the local structures and the spin Hamiltonian parameters of the tetragonal Ru3+ centers in AgCl and AgBr[J]. Journal of Alloys and Compounds,2008,455(1-2):42-46.
APA	S. Y. Wu,Q. Fu,H. M. Zhang,&G. D. Lu.(2008).Theoretical studies of the local structures and the spin Hamiltonian parameters of the tetragonal Ru3+ centers in AgCl and AgBr.Journal of Alloys and Compounds,455(1-2),42-46.
MLA	S. Y. Wu,et al."Theoretical studies of the local structures and the spin Hamiltonian parameters of the tetragonal Ru3+ centers in AgCl and AgBr".Journal of Alloys and Compounds 455.1-2(2008):42-46.