Theoretical investigations on the spin Hamiltonian parameters and the local structure for Rh2+ in rutile

doi:10.1139/P09-110

IMR OpenIR

	Theoretical investigations on the spin Hamiltonian parameters and the local structure for Rh2+ in rutile
	Zhang, S. X.1; Wu, S. Y.1,2; Xu, P.1; Li, L. L.1
通讯作者	Wu, S. Y.(shaoyi_wu@163.com)
	2010
发表期刊	CANADIAN JOURNAL OF PHYSICS
ISSN	0008-4204
卷号	88 期号:1 页码:49-53
摘要	The spin Hamiltonian parameters, the g factors g(i) (i = x, y, z) and the hyperfine structure constants A(i), and the local structure for Rh2+ in rutile (TiO2) are theoretically investigated from the perturbation formulas of these parameters for a 4d(7) ion under rhombically elongated octahedra. In view of the covalency, the ligand orbital and spin-orbit coupling contributions are taken into account from the cluster approach. The planar bond angle in the impurity center is found to be 7.5 degrees larger than that of the host Ti4+ site because of the Jahn-Teller effect via bending of the planar Rh2+-O2- bonds, leading to much smaller rhombic distortion. The theoretical spin Hamiltonian parameters based on the above Jahn-Teller angular distortion show reasonable agreement with the experimental data.
资助者	Support Program for Academic Excellence of University of Electronic Science and Technology of China
DOI	10.1139/P09-110
收录类别	SCI
语种	英语
资助项目	Support Program for Academic Excellence of University of Electronic Science and Technology of China
WOS研究方向	Physics
WOS类目	Physics, Multidisciplinary
WOS记录号	WOS:000276484200007
出版者	CANADIAN SCIENCE PUBLISHING, NRC RESEARCH PRESS
引用统计	被引频次：11[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/321006/100657
专题	中国科学院金属研究所
通讯作者	Wu, S. Y.
作者单位	1.Univ Elect Sci & Technol China, Dept Appl Phys, Chengdu 610054, Peoples R China 2.Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110016, Peoples R China
推荐引用方式 GB/T 7714	Zhang, S. X.,Wu, S. Y.,Xu, P.,et al. Theoretical investigations on the spin Hamiltonian parameters and the local structure for Rh2+ in rutile[J]. CANADIAN JOURNAL OF PHYSICS,2010,88(1):49-53.
APA	Zhang, S. X.,Wu, S. Y.,Xu, P.,&Li, L. L..(2010).Theoretical investigations on the spin Hamiltonian parameters and the local structure for Rh2+ in rutile.CANADIAN JOURNAL OF PHYSICS,88(1),49-53.
MLA	Zhang, S. X.,et al."Theoretical investigations on the spin Hamiltonian parameters and the local structure for Rh2+ in rutile".CANADIAN JOURNAL OF PHYSICS 88.1(2010):49-53.