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
刊名	Radiation Effects and Defects in Solids
	2009
卷号	164 期号:9 页码:493-499
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
ISSN号	1042-0150
中文摘要	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-.
原文出处	://WOS:000269603000001
公开日期	2012-04-13
内容类型	期刊论文
源URL	[http://210.72.142.130/handle/321006/32595]
专题	金属研究所_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.