Theoretical investigations of the local structure and the spin Hamiltonian parameters for Ti2+ in MgCl2

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	Theoretical investigations of the local structure and the spin Hamiltonian parameters for Ti2+ in MgCl2
	Z. H. Zhang; S. Y. Wu; X. F. Hu; M. Q. Kuang
	2013
发表期刊	Physica B-Condensed Matter
ISSN	0921-4526
卷号	421 页码:69-72
摘要	The local structure and spin Hamiltonian parameters (zero-field splitting and g factors) for Ti2+ in MgCl2 are theoretically studied using the perturbation formulas of these parameters for a 3d(2) ion under trigonally distorted octahedra. The contributions from the dynamical Jahn-Teller effect, the configuration interactions and the ligand orbital and spin orbit coupling interactions are quantitatively involved based on the cluster approach in a uniform way. The chlorine polyhedron around the impurity Ti2+ is found to transform from a slightly compressed octahedron in pure MgCl2 to a slightly elongated one, characterized by the local angular decrease of 0.3 degrees related to the host bond angle 54.78 degrees due to the Jahn-Teller effect. The calculated spin Hamiltonian parameters based on the above trigonal elongation show good agreement with the experimental data. The results are discussed. (C) 2013 Elsevier B.V. All rights reserved.
部门归属	[zhang, zhi-hong ; wu, shao-yi ; hu, xian-fen ; kuang, min-quan] univ elect sci & technol china, sch phys elect, chengdu 610054, peoples r china. [wu, shao-yi] chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china. ; zhang, zh (reprint author), univ elect sci & technol china, sch phys elect, chengdu 610054, peoples r china. ; zhihongzhang723@gmail.com
关键词	Electron Paramagnetic Resonance Defect Structures Ti2++ Mgcl2 Atomic Screening Constants Ziegler-natta Catalysts Scf Functions Luminescence Resonance Crystal V2++
URL	查看原文
语种	英语
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/71703
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,X. F. Hu,et al. Theoretical investigations of the local structure and the spin Hamiltonian parameters for Ti2+ in MgCl2[J]. Physica B-Condensed Matter,2013,421:69-72.
APA	Z. H. Zhang,S. Y. Wu,X. F. Hu,&M. Q. Kuang.(2013).Theoretical investigations of the local structure and the spin Hamiltonian parameters for Ti2+ in MgCl2.Physica B-Condensed Matter,421,69-72.
MLA	Z. H. Zhang,et al."Theoretical investigations of the local structure and the spin Hamiltonian parameters for Ti2+ in MgCl2".Physica B-Condensed Matter 421(2013):69-72.