EPR theoretical study of local molecular structure for tetrahedral Fe3+ centers in zinc oxide

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	EPR theoretical study of local molecular structure for tetrahedral Fe3+ centers in zinc oxide
	J. F. Li; X. Y. Kuang; A. J. Mao; X. M. Tan
	2006
发表期刊	Chemical Physics Letters
ISSN	0009-2614
卷号	429 期号:1-3 页码:266-270
摘要	A theoretical method for studying the inter-relation between electronic and molecular structure has been proposed by diagonalizing the complete energy matrices for a d(5) configuration ion in a trigonal ligand field. As for ZnO:Fe3+ system, the local lattice distortion for the tetrahedral Fe3+ centers in zinc oxide has been investigated by considering the second-order and fourth-order EPR parameters D and (a - F) simultaneously. The results indicate that the local lattice structure around tetrahedral Fe3+ centers exhibits a compression distortion, i.e., the (FeO4)(5-) entity in ZnO:Fe3+ system is smaller than the (ZnO)(6-) entity in ZnO crystal. The local lattice structure distortion parameters Delta R = -0.119 A and Delta theta = 0.339 degrees for Fe3+ ion in ZnO:Fe3+ system are determined. Furthermore, the displacements Delta Z(1) = -0.050 A for transition-metal ion along the C-3 axis, and Delta Z(2) = -0.169 A for the distance variation between the O-2(-) along the C-3 axis and the lower oxygen plane are obtained. (c) 2006 Elsevier B.V. All rights reserved.
部门归属	sichuan univ, inst atom & mol phys, chengdu 610065, peoples r china. acad sinica, int ctr mat phys, shenyang 110016, peoples r china.;kuang, xy (reprint author), sichuan univ, inst atom & mol phys, chengdu 610065, peoples r china;scu_ljf@163.com scu_kxy@163.com
关键词	Spin-transition Paramagnetic Resonance Magnetic-properties Thermal Hysteresis Zno Compound Crystals Iron(Ii) Field Temperature
URL	查看原文
WOS记录号	WOS:000241018800051
引用统计	被引频次：10[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/321006/34303
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	J. F. Li,X. Y. Kuang,A. J. Mao,et al. EPR theoretical study of local molecular structure for tetrahedral Fe3+ centers in zinc oxide[J]. Chemical Physics Letters,2006,429(1-3):266-270.
APA	J. F. Li,X. Y. Kuang,A. J. Mao,&X. M. Tan.(2006).EPR theoretical study of local molecular structure for tetrahedral Fe3+ centers in zinc oxide.Chemical Physics Letters,429(1-3),266-270.
MLA	J. F. Li,et al."EPR theoretical study of local molecular structure for tetrahedral Fe3+ centers in zinc oxide".Chemical Physics Letters 429.1-3(2006):266-270.