Investigations of the local structures and spin Hamiltonian parameters for the trigonal Rh(4+) and Ir(4+) centers in rhombohedral BaTiO(3)

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	Investigations of the local structures and spin Hamiltonian parameters for the trigonal Rh(4+) and Ir(4+) centers in rhombohedral BaTiO(3)
	S. Y. Wu; H. M. Zhang; X. F. Wang; Y. X. Hu
	2009
发表期刊	Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy
ISSN	1386-1425
卷号	74 期号:1 页码:74-77
摘要	The local structures and spin Hamiltonian parameters (g factors and the hyperfine structure constants) of the Rh(4+)(4d(5)) and Ir(4+)(5d(5)) centers in rhombohedral BaTiO(3) are theoretically investigated from the formulas of these parameters for a nd(5) (n = 4 and 5) ion with low spin (S = 1/2) in a trigonally distorted octahedron. From the calculations, the impurity ions are found not to occupy exactly the host Ti(4+) site in BaTiO(3) but to suffer a slight inward shift (similar to 0.13 angstrom) towards the center of the oxygen octahedron along the C(3) axis, yielding much smaller trigonal distortion as compared with that of the host Ti(4+) site. The theoretical spin Hamiltonian parameters based on the above impurity axial shifts are in good agreement with the observed values. (C) 2009 Elsevier B.V. All rights reserved.
部门归属	[wu, shao-yi; zhang, hua-ming; wang, xue-feng; hu, yue-xia] univ elect sci & technol china, dept appl phys, chengdu 610054, peoples r china. [wu, shao-yi] 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;wushaoyi@netease.com
关键词	Electron Paramagnetic Resonance Crystal-fields And Spin Hamiltonians Rh(4+) Ir(4+) Batio(3) Atomic Screening Constants Field Energy-levels Crystal-field Paramagnetic-resonance Electronic-properties Symmetry Sites Scf Functions g Tensor Linbo3 Ions
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文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/32434
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	S. Y. Wu,H. M. Zhang,X. F. Wang,et al. Investigations of the local structures and spin Hamiltonian parameters for the trigonal Rh(4+) and Ir(4+) centers in rhombohedral BaTiO(3)[J]. Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy,2009,74(1):74-77.
APA	S. Y. Wu,H. M. Zhang,X. F. Wang,&Y. X. Hu.(2009).Investigations of the local structures and spin Hamiltonian parameters for the trigonal Rh(4+) and Ir(4+) centers in rhombohedral BaTiO(3).Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy,74(1),74-77.
MLA	S. Y. Wu,et al."Investigations of the local structures and spin Hamiltonian parameters for the trigonal Rh(4+) and Ir(4+) centers in rhombohedral BaTiO(3)".Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy 74.1(2009):74-77.