Theoretical study on local lattice structure distortion for octahedral Fe3+ center in several germanate garnets

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	Theoretical study on local lattice structure distortion for octahedral Fe3+ center in several germanate garnets
	C. X. Zhang; X. Y. Kuang; G. D. Li; H. Wang
	2007
发表期刊	Chemical Physics Letters
ISSN	0009-2614
卷号	441 期号:1-3 页码:143-147
摘要	Local lattice structure distortion study of octahedral Fe3+ center in garnets Ca3M2Ge3O12 (M = At, Ga, Sc, In, Lu) has been performed systematically based on the diagonalization of the complete energy matrices of the electron-electron repulsion, the spin-orbit coupling and the trigonal ligand-field interaction for a d(5) configuration ion in a trigonal ligand field. From the EPR calculation, the local structure distortion parameters Delta R and Delta 0 are determined, respectively. These results illuminate a microscopic origin of various ligand field parameters used empirically for the interpretation of electron paramagnetic resonance experiments. It is found that the theoretical results of the electron paramagnetic resonance spectra for Fe3+ center in garnets Ca3M2Ge3O12 (M = Al, Ga, Sc, In, Lu) are in good agreement with the experimental findings. Although the local lattice structures around the M3+ (NI At, Ga, Sc, In, Lu) ions are obviously different, the local lattice structures around the dopants are rather similar. Moreover, it is noted that the empirical impurity-ligand distance R approximate to R-H + 1/2 (r(i) - r(h)) is not suitable for Fe3+ in garnets Ca3M2Ge3O12 (M = Al, Ga, Sc, In, Lu). (C) 2007 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;zhangcaixiaml@163.com scu_kxu@163.com
关键词	Electron-paramagnetic-resonance Optical Spectroscopy Crystals Ions Field Ca3al2ge3o12 Spectra Site Coordination Luminescence
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WOS记录号	WOS:000247290500028
引用统计	被引频次：7[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/321006/34018
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	C. X. Zhang,X. Y. Kuang,G. D. Li,et al. Theoretical study on local lattice structure distortion for octahedral Fe3+ center in several germanate garnets[J]. Chemical Physics Letters,2007,441(1-3):143-147.
APA	C. X. Zhang,X. Y. Kuang,G. D. Li,&H. Wang.(2007).Theoretical study on local lattice structure distortion for octahedral Fe3+ center in several germanate garnets.Chemical Physics Letters,441(1-3),143-147.
MLA	C. X. Zhang,et al."Theoretical study on local lattice structure distortion for octahedral Fe3+ center in several germanate garnets".Chemical Physics Letters 441.1-3(2007):143-147.