First-principles study on the electronic structure and the ferromagnetic properties of the cyano-bridged bimetallic compound Mn(2)(H(2)O)(5)Mo(CN)(7)center dot 4H(2)O (alpha phase)
文献类型：期刊论文
| 作者 | H. M. Huang ; S. J. Luo ; K. L. Yao |
| 刊名 | Journal of Magnetism and Magnetic Materials
 |
| 出版日期 | 2009 |
| 卷号 | 321期号:14页码:2200-2203 |
| 关键词 | FP-LAPW Magnetic properties Electronic structure ab-initio magnetism |
| ISSN号 | 0304-8853 |
| 中文摘要 | First-principles calculations have been performed to study the electronic structure and the ferromagnetic properties of the cyano-bridged bimetallic compound Mn(2)(H(2)O)(5)Mo(CN)(7)center dot 4H(2)O (alpha phase). The calculations were based on density-functional theory and the full potential linearized augmented plane wave method (FP-LAPW). The calculated total energies revealed that the compound has a stable ferromagnetic (FM) ground state, which is in agreement with the experiments. The electronic structure of the compound has a half-metallic behavior. The calculated magnetic moment per molecule is about 15.000 mu(B), the magnetic moment are mainly from Mo and Mn atoms with d electronic configuration. It is also found that there exists ferromagnetic interaction between low-spin Mo(2+) and high-spin Mn(3+) ions through the Mo-C-N-Mn linear linkages. (c) 2009 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/321006/31980]  |
| 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 | H. M. Huang,S. J. Luo,K. L. Yao. First-principles study on the electronic structure and the ferromagnetic properties of the cyano-bridged bimetallic compound Mn(2)(H(2)O)(5)Mo(CN)(7)center dot 4H(2)O (alpha phase)[J]. Journal of Magnetism and Magnetic Materials,2009,321(14):2200-2203. |
| APA | H. M. Huang,S. J. Luo,&K. L. Yao.(2009).First-principles study on the electronic structure and the ferromagnetic properties of the cyano-bridged bimetallic compound Mn(2)(H(2)O)(5)Mo(CN)(7)center dot 4H(2)O (alpha phase).Journal of Magnetism and Magnetic Materials,321(14),2200-2203. |
| MLA | H. M. Huang,et al."First-principles study on the electronic structure and the ferromagnetic properties of the cyano-bridged bimetallic compound Mn(2)(H(2)O)(5)Mo(CN)(7)center dot 4H(2)O (alpha phase)".Journal of Magnetism and Magnetic Materials 321.14(2009):2200-2203. |
入库方式： OAI收割
来源：金属研究所
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