Theoretical studies on the off-center displacement of Ni3+ in SrO by analyzing its anisotropic g factors

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	Theoretical studies on the off-center displacement of Ni3+ in SrO by analyzing its anisotropic g factors; Theoretical studies on the off-center displacement of Ni3+ in SrO by analyzing its anisotropic g factors
	S. Y. Wu; H. N. Dong
	2004 ; 2004
发表期刊	Journal of Alloys and Compounds ; Journal of Alloys and Compounds
ISSN	0925-8388 ; 0925-8388
卷号	366 期号:1-2 页码:49-53
摘要	The off-center displacement of Ni3+ ion in SrO crystal is investigated by analyzing its anisotropic g factors g(//) and g(perpendicular to) by using the perturbation formulas of the g factors for a 3d(7) ion in axial (tetragonal or trigonal) symmetry. In these formulas, the contributions to the g factors from the mixture of different energy states, low symmetry distortion and covalency effect are included and the parameters related to these effects can be obtained from the optical spectral and local structural parameters of the studied system. Based on the studies, it is found that the Ni3+ impurity may take an off-center displacement by about 0.23 Angstrom along the [1 1 1] direction and result in a trigonally distorted [NiO6](9-) cluster. Interestingly, the observed Ni3+ center has the unusual T-4(1) ground orbital triplet due to the weak crystal field of the host SrO, which is different from the usual E-2 ground orbital doublet for Ni3+ under strong octahedral fields. The reasonableness of the results is discussed. (C) 2003 Elsevier B.V. All rights reserved.; The off-center displacement of Ni3+ ion in SrO crystal is investigated by analyzing its anisotropic g factors g(//) and g(perpendicular to) by using the perturbation formulas of the g factors for a 3d(7) ion in axial (tetragonal or trigonal) symmetry. In these formulas, the contributions to the g factors from the mixture of different energy states, low symmetry distortion and covalency effect are included and the parameters related to these effects can be obtained from the optical spectral and local structural parameters of the studied system. Based on the studies, it is found that the Ni3+ impurity may take an off-center displacement by about 0.23 Angstrom along the [1 1 1] direction and result in a trigonally distorted [NiO6](9-) cluster. Interestingly, the observed Ni3+ center has the unusual T-4(1) ground orbital triplet due to the weak crystal field of the host SrO, which is different from the usual E-2 ground orbital doublet for Ni3+ under strong octahedral fields. The reasonableness of the results is discussed. (C) 2003 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 posts & 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 ; 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 posts & 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	Defect Structure Defect Structure Electron Paramagnetic Resonance Electron Paramagnetic Resonance Crystal- And Crystal- And Ligand-field Theory Ligand-field Theory Ni3++ Ni3++ Sro Sro Atomic Screening Constants Atomic Screening Constants Transition Metal Ions Transition Metal Ions Paramagnetic-resonance Paramagnetic-resonance Spin Resonance Spin Resonance Superposition Model Superposition Model Scf Scf Functions Functions Crystals Crystals Oxide Oxide Co2++ Co2++ Epr Epr
URL	查看原文 ; 查看原文
WOS记录号	WOS:000189081000013 ; WOS:000189081000013
引用统计	被引频次：3[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/321006/35625
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. Theoretical studies on the off-center displacement of Ni3+ in SrO by analyzing its anisotropic g factors, Theoretical studies on the off-center displacement of Ni3+ in SrO by analyzing its anisotropic g factors[J]. Journal of Alloys and Compounds, Journal of Alloys and Compounds,2004, 2004,366, 366(1-2):49-53, 49-53.
APA	S. Y. Wu,&H. N. Dong.(2004).Theoretical studies on the off-center displacement of Ni3+ in SrO by analyzing its anisotropic g factors.Journal of Alloys and Compounds,366(1-2),49-53.
MLA	S. Y. Wu,et al."Theoretical studies on the off-center displacement of Ni3+ in SrO by analyzing its anisotropic g factors".Journal of Alloys and Compounds 366.1-2(2004):49-53.