Investigations on the electron paramagnetic resonance parameters for Mn2+ in the ABF(3) fluoroperovskites

doi:10.1016/j.saa.2011.02.006

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	Investigations on the electron paramagnetic resonance parameters for Mn2+ in the ABF(3) fluoroperovskites
	Li, Li-Li 1; Wu, Shao-Yi 1,2; Kuang, Min-Quan 1,2
刊名	SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
	2011-06-01
卷号	79 期号:1 页码:82-86
关键词	Electron paramagnetic resonance Defect and impurities Mn2+ Fluoroperovskites
ISSN号	1386-1425
DOI	10.1016/j.saa.2011.02.006
通讯作者	Li, Li-Li(llli85@163.com)
英文摘要	The electron paramagnetic resonance (EPR) parameters (g factor, the hyperfine structure constant A and the superhyperfine parameters A' and B') for Mn2+ in the fluoroperovskites ABF(3) (A = K and Cs; B = Zn, Mg, Cd and Ca) are theoretically investigated from the perturbation formulas of these parameters for a 3d(5) ion under ideal octahedra. In the above treatments, not only the crystal-field mechanism but also the charge transfer mechanism is considered uniformly on the basis of the cluster approach. The theoretical EPR parameters are in good agreement with the experimental data. The charge transfer contribution to the g-shift Delta g (approximate to g - g(s), where g(s) approximate to 2.0023 is the spin-only value) is opposite (positive) in sign and comparable in magnitude to the crystal-field one. Nevertheless, the charge transfer contribution to the hyperfine structure constant shows the same sign and about 10% that of the crystal-field one. So, the conventional argument that the charge transfer contributions to the zero-field splittings are negligible for 3d(5) ions under low symmetrically distorted fluorine octahedra is proved no longer valid for the Delta g analysis of ABF(3):Mn2+ in view of the dominant second-order charge transfer perturbation terms. The unpaired spin densities of the fluorine 2s, 2p sigma and 2p pi orbitals are determined from the quantitative dependences upon the related molecular orbital coefficients, rather than obtained by fitting the observed superhyperfine parameters in the previous works. (C) 2011 Elsevier B.V. All rights reserved.
资助项目	UESTC
WOS研究方向	Spectroscopy
语种	英语
出版者	PERGAMON-ELSEVIER SCIENCE LTD
WOS记录号	WOS:000290815400013
资助机构	UESTC
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/107103]
专题	金属研究所_中国科学院金属研究所
通讯作者	Li, Li-Li
作者单位	1.Univ Elect Sci & Technol China, Dept Appl Phys, Chengdu 610054, Peoples R China 2.Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110016, Peoples R China
推荐引用方式 GB/T 7714	Li, Li-Li,Wu, Shao-Yi,Kuang, Min-Quan. Investigations on the electron paramagnetic resonance parameters for Mn2+ in the ABF(3) fluoroperovskites[J]. SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,2011,79(1):82-86.
APA	Li, Li-Li,Wu, Shao-Yi,&Kuang, Min-Quan.(2011).Investigations on the electron paramagnetic resonance parameters for Mn2+ in the ABF(3) fluoroperovskites.SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,79(1),82-86.
MLA	Li, Li-Li,et al."Investigations on the electron paramagnetic resonance parameters for Mn2+ in the ABF(3) fluoroperovskites".SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY 79.1(2011):82-86.