| Investigations on the electron paramagnetic resonance parameters for Mn2+ in the ABF(3) fluoroperovskites | |
| Li, Li-Li1; Wu, Shao-Yi1,2; Kuang, Min-Quan1,2 | |
| Corresponding Author | Li, Li-Li(llli85@163.com) |
| 2011-06-01 | |
| Source Publication | SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
 |
| ISSN | 1386-1425 |
| Volume | 79Issue:1Pages:82-86 |
| Abstract | 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the zero-field splittings are negligible for 3d(5) ions under low symmetrically distorted fluorine octahedra is proved no longer valid for the Delta g analysis of ABF(3):Mn2+ in view of the dominant second-order charge transfer perturbation terms.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. |
| Keyword | Electron paramagnetic resonance Defect and impurities Mn2+ Fluoroperovskites |
| Funding Organization | UESTC |
| DOI | 10.1016/j.saa.2011.02.006 |
| Indexed By | SCI |
| Language | 英语 |
| Funding Project | UESTC |
| WOS Research Area | Spectroscopy |
| WOS Subject | Spectroscopy |
| WOS ID | WOS:000290815400013 |
| Publisher | PERGAMON-ELSEVIER SCIENCE LTD |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.imr.ac.cn/handle/321006/107105 |
| Collection | 中国科学院金属研究所 |
| Corresponding Author | Li, Li-Li |
| Affiliation | 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 |
| Recommended Citation 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. |
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