Theoretical investigations of the g factors and the local structure for the trigonal Zr3+ center in X-ray irradiated YSZ

doi:10.1016/j.jallcom.2004.07.022

IMR OpenIR

	Theoretical investigations of the g factors and the local structure for the trigonal Zr3+ center in X-ray irradiated YSZ
	Wu, SY ; Dong, HN ; Zu, XT
通讯作者	Wu, SY(wushaoyi@netease.com)
	2005-02-22
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 Zr3+ 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 [ZrO6](9-) cluster associated with two oxygen vacancies V-o along the [ 111] axis), the O2- 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.
关键词	electron paramagnetic resonance (EPR) defect structure crystal-fields and spin Hamiltonian Zr3+ yttria-stabilized zirconia (YSZ)
DOI	10.1016/j.jallcom.2004.07.022
收录类别	SCI
语种	英语
WOS研究方向	Chemistry ; Materials Science ; Metallurgy & Metallurgical Engineering
WOS类目	Chemistry, Physical ; Materials Science, Multidisciplinary ; Metallurgy & Metallurgical Engineering
WOS记录号	WOS:000226556700002
出版者	ELSEVIER SCIENCE SA
引用统计	被引频次：1[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/321006/83104
专题	中国科学院金属研究所
通讯作者	Wu, SY
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 3.Chongqing Univ Pots & Telecommun, Coll Elect Engn, Chongqing 400065, Peoples R China
推荐引用方式 GB/T 7714	Wu, SY,Dong, HN,Zu, XT. Theoretical investigations of the g factors and the local structure for the trigonal Zr3+ center in X-ray irradiated YSZ[J]. JOURNAL OF ALLOYS AND COMPOUNDS,2005,388(2):168-171.
APA	Wu, SY,Dong, HN,&Zu, XT.(2005).Theoretical investigations of the g factors and the local structure for the trigonal Zr3+ center in X-ray irradiated YSZ.JOURNAL OF ALLOYS AND COMPOUNDS,388(2),168-171.
MLA	Wu, SY,et al."Theoretical investigations of the g factors and the local structure for the trigonal Zr3+ center in X-ray irradiated YSZ".JOURNAL OF ALLOYS AND COMPOUNDS 388.2(2005):168-171.