Studies on the spin Hamiltonian parameters and local structure for Rh4+ and Ir4+ in TiO2

doi:10.1007/s00269-009-0351-x

IMR OpenIR

	Studies on the spin Hamiltonian parameters and local structure for Rh4+ and Ir4+ in TiO2
	Li, L. L.1; Wu, S. Y.1,2; Xu, P.1; Zhang, S. X.1
通讯作者	Wu, S. Y.(shaoyi_wu@163.com)
	2010-07-01
发表期刊	PHYSICS AND CHEMISTRY OF MINERALS
ISSN	0342-1791
卷号	37 期号:7 页码:497-504
摘要	The spin Hamiltonian (SH) parameters (g factors g (x) , g (y) and g (z) and the hyperfine structure constants A (x) , A (y) and A (z) ) and local structure for the rhombic Rh4+ and Ir4+ centers in TiO2 (rutile) are theoretically studied from the perturbation formulas of these parameters for a low spin (S = 1/2) d (5) ion under rhombically distorted octahedra. In the calculations, the ligand orbital and spin-orbit coupling contributions as well as the influence of the local lattice distortions are taken into account using the cluster approach. The local axial elongation ratios are found to be about 1.7 and 3 times, respectively, larger for the Rh4+ and Ir4+ centers than that (a parts per thousand 0.0075) for the host Ti4+ site in rutile, while the perpendicular distortion angles (a parts per thousand a'0.28A degrees and -0.42A degrees, respectively) are more than one order in magnitude smaller than the host value (a parts per thousand a'9.12A degrees). This means that the impurity centers exhibit further elongations of the oxygen octahedra and much smaller perpendicular rhombic distortions as compared with those of the host Ti4+ site in TiO2. The above local lattice distortions can be mainly ascribed to the substitution of the host Ti4+ by the nd (5) impurities, which may induce different physical and chemical properties for the metal-ligand clusters. In addition, the influence of the Jahn-Teller effect on the local structure may not be completely excluded. The calculated SH parameters show reasonable agreement with the observed values.
关键词	Electron paramagnetic resonance Crystal fields and spin Hamiltonians Rh4(+) Ir4+ TiO2
资助者	UESTC
DOI	10.1007/s00269-009-0351-x
收录类别	SCI
语种	英语
资助项目	UESTC
WOS研究方向	Materials Science ; Mineralogy
WOS类目	Materials Science, Multidisciplinary ; Mineralogy
WOS记录号	WOS:000279316700009
出版者	SPRINGER
引用统计	被引频次：8[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/321006/102455
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	Li, L. L.,Wu, S. Y.,Xu, P.,et al. Studies on the spin Hamiltonian parameters and local structure for Rh4+ and Ir4+ in TiO2[J]. PHYSICS AND CHEMISTRY OF MINERALS,2010,37(7):497-504.
APA	Li, L. L.,Wu, S. Y.,Xu, P.,&Zhang, S. X..(2010).Studies on the spin Hamiltonian parameters and local structure for Rh4+ and Ir4+ in TiO2.PHYSICS AND CHEMISTRY OF MINERALS,37(7),497-504.
MLA	Li, L. L.,et al."Studies on the spin Hamiltonian parameters and local structure for Rh4+ and Ir4+ in TiO2".PHYSICS AND CHEMISTRY OF MINERALS 37.7(2010):497-504.