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

doi:10.1016/j.saa.2011.02.006

IMR OpenIR

	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
通讯作者	Li, Li-Li(llli85@163.com)
	2011-06-01
发表期刊	SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
ISSN	1386-1425
卷号	79 期号:1 页码:82-86
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the zero-field splittings are negligible for 3d(5) ions under low symmetrically distorted fluorine octahedra is proved no longer valid for the Delta g analysis of ABF(3):Mn2+ in view of the dominant second-order charge transfer perturbation terms.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.
关键词	Electron paramagnetic resonance Defect and impurities Mn2+ Fluoroperovskites
资助者	UESTC
DOI	10.1016/j.saa.2011.02.006
收录类别	SCI
语种	英语
资助项目	UESTC
WOS研究方向	Spectroscopy
WOS类目	Spectroscopy
WOS记录号	WOS:000290815400013
出版者	PERGAMON-ELSEVIER SCIENCE LTD
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/321006/107105
专题	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.