Investigations on the defect structures and the g factors for the two orthorhombic Ti3+ centers in CaYAlO4

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	Investigations on the defect structures and the g factors for the two orthorhombic Ti3+ centers in CaYAlO4
	S. Y. Wu; J. Z. Lin; Q. Fu; H. N. Dong
	2008
发表期刊	Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy
ISSN	1386-1425
卷号	69 期号:3 页码:921-925
摘要	The defect structures and the g factors for the two orthorhombic Ti3+ centers (A and B) in CaYAlO4 are theoretically investigated from the perturbation formulas of the g factors g, g, and g for a 3d(1) ion in orthorhombically distorted octahedra. The centers may be attributed to V, locating on the Al3+ site associated with one nearest-neighbouring oxygen vacancy (V-O) along the z (or c) axis and additional next-nearest-neighbouring Ti4+ replacing the host Al3+ (Ti-Al, i.e., center A) or Al3+, vacancy (V-Al, i.e., center B) perpendicular to the c axis, respectively. Due to the electrostatic interactions arising from the local charge mismatch, the central Ti3+ undergoes a large displacement Delta Z away from the V-O in the c axis, while the ligand O2- intervening in the Ti3+ and TiAl (or V-Al suffers a small outward (or inward) shift Delta X in the corresponding c plane related to the center of oxygen octahedron. The theoretical g factors for both centers based on the above displacements are in reasonable agreement with the observed values. (C) 2007 Elsevier B.V. All rights reserved.
部门归属	[wu, shao-yi; lin, ji-zi; fu, qiang] univ elect sci & technol china, dept appl phys, chengdu 610054, peoples r china. [wu, shao-yi; dong, hui-ning] chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china. [dong, hui-ning] chongqing univ posts & telecommun, inst appl phys, 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 Electron Paramagnetic Resonance (Epr) Crystal- And Ligand-field Theory Ti3++ Cayalo4 Electron-paramagnetic-resonance Atomic Screening Constants Optical-spectra Substitutional Disorder Superposition Model Scf Functions Crystal Ions cr3+cayalo4 Yalo3
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WOS记录号	WOS:000254770100035
引用统计	被引频次：5[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/321006/33209
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	S. Y. Wu,J. Z. Lin,Q. Fu,et al. Investigations on the defect structures and the g factors for the two orthorhombic Ti3+ centers in CaYAlO4[J]. Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy,2008,69(3):921-925.
APA	S. Y. Wu,J. Z. Lin,Q. Fu,&H. N. Dong.(2008).Investigations on the defect structures and the g factors for the two orthorhombic Ti3+ centers in CaYAlO4.Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy,69(3),921-925.
MLA	S. Y. Wu,et al."Investigations on the defect structures and the g factors for the two orthorhombic Ti3+ centers in CaYAlO4".Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy 69.3(2008):921-925.