Studies of the g factors for the tetragonally elongated and compressed CuIIN6 octahedra in image omitted (MI = K, Rb, Cs; MII = Ca, Sr, Ba, Pb) crystals
文献类型：期刊论文
| 作者 | W. C. Zheng ; Y. Mei ; L. He |
| 刊名 | Philosophical Magazine
 |
| 出版日期 | 2010 |
| 卷号 | 90期号:13页码:1701-1709 |
| 关键词 | crystal field electron paramagnetic resonance octahedral cluster charge transfer spin-hamiltonian parameters atomic screening constants jahn-teller distortion temperature-dependence lead hexanitrocuprate(ii) 2-mechanism model scf functions br crystals complexes bands |
| ISSN号 | 1478-6435 |
| 中文摘要 | The EPR g factors, g// and g perpendicular to, of tetragonally elongated and compressed CuIIN6 octahedral clusters (with the ground states |dx2 - y2 > and |dz2 >, respectively) in [image omitted] (MI = K, Rb, Cs; MII = Ca, Sr, Ba, Pb) crystals were calculated using a two-mechanism model. In the model, the contributions to the g-shifts, gi (= gi - gs, where i = // or perpendicular to; gs approximate to 2.0023 is the free-ion g value), from both the crystal-field (CF) mechanism related to CF excited states and the charge-transfer (CT) mechanism related to CT excited states, which is neglected in the widely-used CF theory, were considered. For the CF mechanism, two theoretical methods, the perturbation theory method (PTM) and the complete diagonalization (of energy matrix) method (CDM), were applied. The CF parameters used were calculated from the superposition model, in which the structural data for CuIIN6 clusters in [image omitted] crystals were measured exactly by X-ray diffraction. The calculated g factors for both the tetragonally elongated and compressed CuIIN6 octahedra are in reasonable agreement with the experimental values. For the strongly covalent CuIIN6 clusters in crystals with different ground states, both the PTM and CDM can be applied to calculate the g-shifts, [image omitted], arising from the CF mechanism, but exact and reasonable calculations of g factors should take both CF and CT mechanisms into account. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://210.72.142.130/handle/321006/31764]  |
| 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. C. Zheng,Y. Mei,L. He. Studies of the g factors for the tetragonally elongated and compressed CuIIN6 octahedra in image omitted (MI = K, Rb, Cs; MII = Ca, Sr, Ba, Pb) crystals[J]. Philosophical Magazine,2010,90(13):1701-1709. |
| APA | W. C. Zheng,Y. Mei,&L. He.(2010).Studies of the g factors for the tetragonally elongated and compressed CuIIN6 octahedra in image omitted (MI = K, Rb, Cs; MII = Ca, Sr, Ba, Pb) crystals.Philosophical Magazine,90(13),1701-1709. |
| MLA | W. C. Zheng,et al."Studies of the g factors for the tetragonally elongated and compressed CuIIN6 octahedra in image omitted (MI = K, Rb, Cs; MII = Ca, Sr, Ba, Pb) crystals".Philosophical Magazine 90.13(2010):1701-1709. |
入库方式： OAI收割
来源：金属研究所
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