| First-principles study on the electronic structure and the ferromagnetic properties of the cyano-bridged bimetallic compound Mn-2(H2O)(5)Mo(CN)(7)center dot 4H(2)O (alpha phase) | |
| Huang, H. M.1; Luo, S. J.1; Yao, K. L.2,3 | |
| Corresponding Author | Huang, H. M.(smilehuang168@163.com) |
| 2009-07-01 | |
| Source Publication | JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
 |
| ISSN | 0304-8853 |
| Volume | 321Issue:14Pages:2200-2203 |
| Abstract | First-principles calculations have been performed to study the electronic structure and the ferromagnetic properties of the cyano-bridged bimetallic compound Mn-2(H2O)(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 Mo2+ and high-spin Mn3+ ions through the Mo-C-N-Mn linear linkages. (c) 2009 Elsevier B.V. All rights reserved. |
| Keyword | FP-LAPW Magnetic properties Electronic structure |
| Funding Organization | Science and Technology Foundation of The Educational Department of the Hubei Province |
| DOI | 10.1016/j.jmmm.2009.01.025 |
| Indexed By | SCI |
| Language | 英语 |
| Funding Project | Science and Technology Foundation of The Educational Department of the Hubei Province[T200805] |
| WOS Research Area | Materials Science ; Physics |
| WOS Subject | Materials Science, Multidisciplinary ; Physics, Condensed Matter |
| WOS ID | WOS:000265628000026 |
| Publisher | ELSEVIER SCIENCE BV |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.imr.ac.cn/handle/321006/98524 |
| Collection | 中国科学院金属研究所 |
| Corresponding Author | Huang, H. M. |
| Affiliation | 1.Hubei Univ Automot Technol, Sch Phys, Shiyan 442002, Peoples R China 2.Huazhong Univ Sci & Technol, Sch Phys, Wuhan 430074, Peoples R China 3.Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110015, Peoples R China |
| Recommended Citation GB/T 7714 | Huang, H. M.,Luo, S. J.,Yao, K. L.. First-principles study on the electronic structure and the ferromagnetic properties of the cyano-bridged bimetallic compound Mn-2(H2O)(5)Mo(CN)(7)center dot 4H(2)O (alpha phase)[J]. JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS,2009,321(14):2200-2203. |
| APA | Huang, H. M.,Luo, S. J.,&Yao, K. L..(2009).First-principles study on the electronic structure and the ferromagnetic properties of the cyano-bridged bimetallic compound Mn-2(H2O)(5)Mo(CN)(7)center dot 4H(2)O (alpha phase).JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS,321(14),2200-2203. |
| MLA | Huang, H. M.,et al."First-principles study on the electronic structure and the ferromagnetic properties of the cyano-bridged bimetallic compound Mn-2(H2O)(5)Mo(CN)(7)center dot 4H(2)O (alpha phase)".JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS 321.14(2009):2200-2203. |
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