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
	2011
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 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the zero-field splittings are negligible for 3d(5) ions under low symmetrically distorted fluorine octahedra is proved no longer valid for the Delta g analysis of ABF(3):Mn(2+) in view of the dominant second-order charge transfer perturbation terms.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.
部门归属	[li, li-li; wu, shao-yi; kuang, min-quan] univ elect sci & technol china, dept appl phys, chengdu 610054, peoples r china. [wu, shao-yi; kuang, min-quan] chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china.;li, ll (reprint author), univ elect sci & technol china, dept appl phys, 4,sect 2,jian she bei rd, chengdu 610054, peoples r china;llli85@163.com
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
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文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/30470
专题	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.