Investigations on the electron paramagnetic resonance parameters for Mn(2+) in the ABF(3) fluoroperovskites

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	Investigations on the electron paramagnetic resonance parameters for Mn(2+) in the ABF(3) fluoroperovskites
	L. L. Li ; S. Y. Wu ; M. Q. Kuang
刊名	Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy
	2011
卷号	79 期号:1 页码:82-86
关键词	Electron paramagnetic resonance Defect and impurities Mn(2+) Fluoroperovskites spin-hamiltonian parameters atomic screening constants scf functions ions crystals insulators fluorides complexes lattice field
ISSN号	1386-1425
中文摘要	The electron paramagnetic resonance (EPR) parameters (g factor, the hyperfine structure constant A and the superhyperfine parameters A' and B') for Mn(2+) 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the zero-field splittings are negligible for 3d(5) ions under low symmetrically distorted fluorine octahedra is proved no longer valid for the Delta g analysis of ABF(3):Mn(2+) in view of the dominant second-order charge transfer perturbation terms.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.
原文出处	://WOS:000290815400013
公开日期	2012-04-13
内容类型	期刊论文
源URL	[http://210.72.142.130/handle/321006/30470]
专题	金属研究所_中国科学院金属研究所
推荐引用方式 GB/T 7714	L. L. Li,S. Y. Wu,M. Q. Kuang. Investigations on the electron paramagnetic resonance parameters for Mn(2+) in the ABF(3) fluoroperovskites[J]. Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy,2011,79(1):82-86.
APA	L. L. Li,S. Y. Wu,&M. Q. Kuang.(2011).Investigations on the electron paramagnetic resonance parameters for Mn(2+) in the ABF(3) fluoroperovskites.Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy,79(1),82-86.
MLA	L. L. Li,et al."Investigations on the electron paramagnetic resonance parameters for Mn(2+) in the ABF(3) fluoroperovskites".Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy 79.1(2011):82-86.