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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
Corresponding AuthorWu, S. Y.(shaoyi_wu@163.com)
2010-07-01
Source PublicationPHYSICS AND CHEMISTRY OF MINERALS
ISSN0342-1791
Volume37Issue:7Pages:497-504
AbstractThe 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.
KeywordElectron paramagnetic resonance Crystal fields and spin Hamiltonians Rh4(+) Ir4+ TiO2
Funding OrganizationUESTC
DOI10.1007/s00269-009-0351-x
Indexed BySCI
Language英语
Funding ProjectUESTC
WOS Research AreaMaterials Science ; Mineralogy
WOS SubjectMaterials Science, Multidisciplinary ; Mineralogy
WOS IDWOS:000279316700009
PublisherSPRINGER
Citation statistics
Cited Times:8[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/102455
Collection中国科学院金属研究所
Corresponding AuthorWu, S. Y.
Affiliation1.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
Recommended Citation
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.
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