Theoretical investigations on the spin Hamiltonian parameters and the local structure for Rh(2+) in rutile

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	Theoretical investigations on the spin Hamiltonian parameters and the local structure for Rh(2+) in rutile
	S. X. Zhang; S. Y. Wu; P. Xu; L. L. Li
	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 Rh(2+) in rutile (TiO(2)) 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 Ti(4+) site because of the Jahn-Teller effect via bending of the planar Rh(2+)-O(2-) 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.
部门归属	[zhang, s. x.; wu, s. y.; xu, p.; li, l. l.] univ elect sci & technol china, dept appl phys, chengdu 610054, peoples r china. [wu, s. y.] 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;shaoyi_wu@163.com
关键词	Atomic Screening Constants Photoinduced Ti3++ Center Hyperfine Interaction Superposition Model Scf Functions Crystals Catalysts Spectrum Centers Srtio3
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/31723
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	S. X. Zhang,S. Y. Wu,P. Xu,et al. Theoretical investigations on the spin Hamiltonian parameters and the local structure for Rh(2+) in rutile[J]. Canadian Journal of Physics,2010,88(1):49-53.
APA	S. X. Zhang,S. Y. Wu,P. Xu,&L. L. Li.(2010).Theoretical investigations on the spin Hamiltonian parameters and the local structure for Rh(2+) in rutile.Canadian Journal of Physics,88(1),49-53.
MLA	S. X. Zhang,et al."Theoretical investigations on the spin Hamiltonian parameters and the local structure for Rh(2+) in rutile".Canadian Journal of Physics 88.1(2010):49-53.