Theoretical studies of spin-Hamiltonian parameters for Ni2+ ions in CsMgX3 (X = Cl, Br, I) crystals from the two-mechanism model
文献类型：期刊论文
| 作者 | W. Fang ; X. X. Wu ; W. C. Zheng |
| 刊名 | Physica B-Condensed Matter
 |
| 出版日期 | 2008 |
| 卷号 | 403期号:12页码:2000-2003 |
| 关键词 | spin-Hamiltonian (SH) parameters electron paramagnetic resonance (EPR) crystal- and ligand-field theory charge-transfer mechanism Ni2+ CSMgX3 (X =Cl Br I) linear-chain lattices spectroscopic properties g-values field csmgbr3 cscdbr3 spectra epr |
| ISSN号 | 0921-4526 |
| 中文摘要 | In this paper, the high-order perturbation formulas of spin-Hamiltonian (SH) parameters (g factors g(parallel to), g(perpendicular to) and zero-field splitting D), including both the crystal-field (CF) and for the first tune charge-transfer (CT) mechanisms, are established for 3d(8) ions in trigonal octahedral clusters. By using these formulas, the SH parameters of Ni2+ ions in CSMgX3 (X = Cl, Br, 1) crystals are calculated. The results are consistent with the experimental values. The calculations suggest that the sign of Q(CT) (Q = Delta g(parallel to), Delta g(perpendicular to) or D, where the g-shift Delta g(i) = g(i)-g(e), g(e)approximate to 2.0023 is the value of free-electron) due to CT mechanism is the same as that of the corresponding Q(CF) due to CF mechanism, and the relative importance of CT mechanism (characterized by Q(CT)/Q(CF)) increases with the increasing atomic number of ligand X. So, for the 3d(n) MLm clusters with ligand having large atomic number, the reasonable theoretical explanations of all SH parameters should take both CF and CT tnechanisms into account. The defect structure of (NiX6)(4-) impurity centers in CSMgX3:Ni2+ crystals is also considered in our model. (c) 2007 Elsevier B.V. All rights reserved. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://210.72.142.130/handle/321006/32743]  |
| 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 | W. Fang,X. X. Wu,W. C. Zheng. Theoretical studies of spin-Hamiltonian parameters for Ni2+ ions in CsMgX3 (X = Cl, Br, I) crystals from the two-mechanism model[J]. Physica B-Condensed Matter,2008,403(12):2000-2003. |
| APA | W. Fang,X. X. Wu,&W. C. Zheng.(2008).Theoretical studies of spin-Hamiltonian parameters for Ni2+ ions in CsMgX3 (X = Cl, Br, I) crystals from the two-mechanism model.Physica B-Condensed Matter,403(12),2000-2003. |
| MLA | W. Fang,et al."Theoretical studies of spin-Hamiltonian parameters for Ni2+ ions in CsMgX3 (X = Cl, Br, I) crystals from the two-mechanism model".Physica B-Condensed Matter 403.12(2008):2000-2003. |
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来源：金属研究所
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