Local molecular structure and thermal expansion coefficient for octahedral Fe(3+) center in AlF(3): Fe(3+) system

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	Local molecular structure and thermal expansion coefficient for octahedral Fe(3+) center in AlF(3): Fe(3+) system
	J. F. Li; X. Y. Kuang; A. Mao; H. Wang
	2008
发表期刊	Journal of Alloys and Compounds
ISSN	0925-8388
卷号	456 期号:1-2 页码:41197
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 d(5) configuration ion in a trigonal ligand-field. Based on this method, the local lattice distortion of Fe(3+) in AlF(3):Fe(3+) system (AlF(3) is the component of fluoride glasses or is the single crystal) has been studied by considering the second-order and fourth-order EPR parameters D and (a - F), simultaneously. The results indicate that the local lattice structure around octahedral Fe(3+) center has an expansion distortion whether AlF(3):Fe(3+) is the component of fluoride glasses or Fe(3+) is doped in the AlF(3) single crystal. The expansion distortion may be ascribed to the fact that the radius of Fe(3+) ion is larger than that of Al(3+) ion, and the Fe(3+) ion will push the fluoride ligand outwards, respectively. Furthermore, the thermal expansion coefficient of Fe(3+) in the single crystal AlF(3):Fe(3+) depending on the temperature are reported and some characteristics of it are also analyzed. (C) 2007 Published by Elsevier B.V.
部门归属	[li, ju-fen; kuang, xiao-yu; mao, ai-jie; wang, hui] sichuan univ, inst atom & mol phys, chengdu 610065, peoples r china. [kuang, xiao-yu] chinese acad sci, 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_kxy@163.com
关键词	Alf(3): Fe(3+) System Local Lattice Structure Distortion Epr Spectrum Ligand-fields Theory Thermal Expansion Coefficient Electron-paramagnetic-resonance Metal Fluoride Glasses Spin Transition Phase-transition Epr Temperature Compound Spectra Field Ions
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/32874
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. Mao,et al. Local molecular structure and thermal expansion coefficient for octahedral Fe(3+) center in AlF(3): Fe(3+) system[J]. Journal of Alloys and Compounds,2008,456(1-2):41197.
APA	J. F. Li,X. Y. Kuang,A. Mao,&H. Wang.(2008).Local molecular structure and thermal expansion coefficient for octahedral Fe(3+) center in AlF(3): Fe(3+) system.Journal of Alloys and Compounds,456(1-2),41197.
MLA	J. F. Li,et al."Local molecular structure and thermal expansion coefficient for octahedral Fe(3+) center in AlF(3): Fe(3+) system".Journal of Alloys and Compounds 456.1-2(2008):41197.