First-principle study on electronic structure and magnetic properties of organic transition metal compound: Trans-tetrachloro-bis-(pyridine)-rhenium
文献类型：期刊论文
| 作者 | K. L. Yao ; L. H. Yu ; Z. L. Liu |
| 刊名 | Journal of Magnetism and Magnetic Materials
 |
| 出版日期 | 2006 |
| 卷号 | 299期号:1页码:35-40 |
| 关键词 | FP-LAPW method organic magnet electronic structure magnetic properties ferromagnetism |
| ISSN号 | 0304-8853 |
| 中文摘要 | The electronic structure and magnetic properties of the trans-tetrachloro-bis-(pyridine)-rhenium compound with the Re atom as the metallic magnetic center, were studied using the full potential linearized augmented plane wave method (FP-LAPW) within the density functional theory. The calculated total energies revealed that the compound has a stable antiferromagnetic (AFM) ground state, which is in agreement with the experiment. The band structure of the compound has a semiconductor character. The calculated magnetic moment per molecule is 3.00(mu B), the magnetic moments are mainly from the Re atoms with a 5d(3) electronic configuration. The AFM interaction between ferromagnetically coupled Re atom layers passes through the p orbitals of the Cl ligands near Re atoms. (C) 2005 Elsevier B.V. All rights reserved. |
| 原文出处 | |
| 公开日期 | 2012-04-14 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/34658]  |
| 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 | K. L. Yao,L. H. Yu,Z. L. Liu. First-principle study on electronic structure and magnetic properties of organic transition metal compound: Trans-tetrachloro-bis-(pyridine)-rhenium[J]. Journal of Magnetism and Magnetic Materials,2006,299(1):35-40. |
| APA | K. L. Yao,L. H. Yu,&Z. L. Liu.(2006).First-principle study on electronic structure and magnetic properties of organic transition metal compound: Trans-tetrachloro-bis-(pyridine)-rhenium.Journal of Magnetism and Magnetic Materials,299(1),35-40. |
| MLA | K. L. Yao,et al."First-principle study on electronic structure and magnetic properties of organic transition metal compound: Trans-tetrachloro-bis-(pyridine)-rhenium".Journal of Magnetism and Magnetic Materials 299.1(2006):35-40. |
入库方式： OAI收割
来源：金属研究所
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