Theoretical investigations on the spin Hamiltonian parameters and local structures for the trigonal Ni2+centers in CsMgX3 (X=Cl, Br, I)

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	Theoretical investigations on the spin Hamiltonian parameters and local structures for the trigonal Ni2+centers in CsMgX3 (X=Cl, Br, I)
	Z. H. Zhang; S. Y. Wu; L. H. Wei; X. F. Wang; Y. X. Hu
	2009
发表期刊	Radiation Effects and Defects in Solids
ISSN	1042-0150
卷号	164 期号:9 页码:493-499
摘要	The spin Hamiltonian parameters (zero-field splitting and the anisotropic g factors) and the local structures for the trigonal Ni2+ centers in CsMgX3 (X=Cl, Br, I) are theoretically investigated from the perturbation formulas of these parameters for a 3d8 ion in trigonally distorted octahedra, by including the ligand s-orbital contributions. Based on the studies, the local impurity-ligand bond angles related to the C3 axis in the Ni2+ centers are found to be about 2 degrees larger than the corresponding angles, H, in the hosts, due to the size mismatching substitution of Mg2+ by Ni2+. The theoretical results based on the inclusion of the ligand s-orbital contributions show an improvement when compared with those in the absence of the above contributions, especially for the ligand I-.
部门归属	[zhang, zhi-hong; wu, shao-yi; wei, li-hua; wang, xue-feng; hu, yue-xia] univ elect sci & technol china, dept appl phys, chengdu 610054, sichuan, peoples r china. [wu, shao-yi] chinese acad sci, int ctr mat phys, shenyang 110016, liaoning, peoples r china.;wu, sy (reprint author), univ elect sci & technol china, dept appl phys, chengdu 610054, sichuan, peoples r china;shaoyi_wu@163.com
关键词	Electron Paramagnetic Resonance Defect Structure Crystal And ligAnd Fields Ni2++ Csmgx3 (x = Cl Br i) Atomic Screening Constants Other-orbit Interactions Crystal-field Superposition Model Single-crystals Scf Functions d(8) Ions G-values Csmgcl3 Pairs
URL	查看原文
WOS记录号	WOS:000269603000001
引用统计	被引频次：2[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/321006/32595
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	Z. H. Zhang,S. Y. Wu,L. H. Wei,et al. Theoretical investigations on the spin Hamiltonian parameters and local structures for the trigonal Ni2+centers in CsMgX3 (X=Cl, Br, I)[J]. Radiation Effects and Defects in Solids,2009,164(9):493-499.
APA	Z. H. Zhang,S. Y. Wu,L. H. Wei,X. F. Wang,&Y. X. Hu.(2009).Theoretical investigations on the spin Hamiltonian parameters and local structures for the trigonal Ni2+centers in CsMgX3 (X=Cl, Br, I).Radiation Effects and Defects in Solids,164(9),493-499.
MLA	Z. H. Zhang,et al."Theoretical investigations on the spin Hamiltonian parameters and local structures for the trigonal Ni2+centers in CsMgX3 (X=Cl, Br, I)".Radiation Effects and Defects in Solids 164.9(2009):493-499.