Theoretical investigations of the g factors and the local structure for the trigonal Zr(3+) center in X-ray irradiated YSZ

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	Theoretical investigations of the g factors and the local structure for the trigonal Zr(3+) center in X-ray irradiated YSZ
	S. Y. Wu; H. N. Dong; X. T. Zu
	2005
发表期刊	Journal of Alloys and Compounds
ISSN	0925-8388
卷号	388 期号:2 页码:168-171
摘要	The electron paramagnetic resonance (EPR) g factors g(parallel to) and gperpendicular to and the local structure for the trigonal Zr(3+) center in X-ray irradiated yttria-stabilized zirconia (YSZ) are theoretically investigated from the perturbation formulas of the g factors for a 4d(1) ion in trigonally distorted octahedra. Based on the studies, in this trigonal center (characterized as [ZrO(6)](9-) cluster associated with two oxygen vacancies V(o) along the [ 111] axis), the O(2-) ions in the ligand triangles are found to displace towards the neighbouring Vo by about 0.42 Angstrom due to the electrostatic attraction of the V(o). The above displacement is comparable with that (approximate to 0.36 Angstrom) obtained from neutron diffraction measurements and those (approximate to 0.24-0.37 Angstrom) based on the optical spectral analysis and crystal-field calculations in the previous works. Particularly, partial quenching of the spin-orbit (SO) coupling interaction (i.e., gamma(SO) approximate to 0.44) due to the dynamic Jahn-Teller effect (DJTE) and its influence on the g factors, which were ignored by the previous authors, are taken into account in the present work. The validity of the results is discussed. (C) 2004 Elsevier B.V. All rights reserved.
部门归属	univ elect sci & technol china, dept appl phys, chengdu 610054, peoples r china. chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china. chongqing univ pots & telecommun, coll elect engn, chongqing 400065, 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 (Epr) Defect Structure Crystal-fields And Spin Hamiltonian Zr(3+) Yttria-stabilized Zirconia (Ysz) Oxide Fuel-cells Paramagnetic-resonance Spectra Yttria-stabilized Zirconia Spin-orbit Interaction Single-crystals Electron Traps Ions Epr Fabrication Impurity
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文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/35133
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. N. Dong,X. T. Zu. Theoretical investigations of the g factors and the local structure for the trigonal Zr(3+) center in X-ray irradiated YSZ[J]. Journal of Alloys and Compounds,2005,388(2):168-171.
APA	S. Y. Wu,H. N. Dong,&X. T. Zu.(2005).Theoretical investigations of the g factors and the local structure for the trigonal Zr(3+) center in X-ray irradiated YSZ.Journal of Alloys and Compounds,388(2),168-171.
MLA	S. Y. Wu,et al."Theoretical investigations of the g factors and the local structure for the trigonal Zr(3+) center in X-ray irradiated YSZ".Journal of Alloys and Compounds 388.2(2005):168-171.