First-principles studies on the conductive and ferromagnetic properties of [Mn(ins)([mu(1,1)-N-3(CH3OH)](2)
文献类型：期刊论文
| 作者 | Yao, K. L.; Liu, N.; Liu, Z. L.; Li, Y. L.; Gao, G. Y. |
| 刊名 | PHYSICA B-CONDENSED MATTER
 |
| 出版日期 | 2007-04-15 |
| 卷号 | 392期号:1-2页码:318-322 |
| 关键词 | first principles azido group ferromagnetic electronic structure |
| ISSN号 | 0921-4526 |
| DOI | 10.1016/j.physb.2006.11.037 |
| 通讯作者 | Yao, K. L.(klyao@hust.edu.cn) |
| 英文摘要 | First-principles calculations have been performed to study the electronic band structure and ferromagnetic properties of [Mn(ins) (mu(1), (1)-N3)(CH3OH)](2). The calculations were based on the density functional theory (DFT) and the full potential linearized augmented plane wave (FPLAPW) method. The total and partial density of states (DOS), the spin magnetic moments and the electronic band structure were calculated. The results reveal that the compound shows semiconductive properties. The spin magnetic moment per molecule is about 8.08 mu(B), which mainly comes from Mn3+, and is in good agreement with the experimental results. (c) 2006 Elsevier B.V. All rights reserved. |
| WOS研究方向 | Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000245484200051 |
| 出版者 | ELSEVIER SCIENCE BV |
| 源URL | [http://ir.imr.ac.cn/handle/321006/91981]  |
| 专题 | 金属研究所_中国科学院金属研究所 |
| 通讯作者 | Yao, K. L. |
| 作者单位 | 1.Huazhong Univ Sci & Technol, Dept Phys, Wuhan 430074, Peoples R China 2.Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110015, Peoples R China |
| 推荐引用方式 GB/T 7714 | Yao, K. L.,Liu, N.,Liu, Z. L.,et al. First-principles studies on the conductive and ferromagnetic properties of [Mn(ins)([mu(1,1)-N-3(CH3OH)](2)[J]. PHYSICA B-CONDENSED MATTER,2007,392(1-2):318-322. |
| APA | Yao, K. L.,Liu, N.,Liu, Z. L.,Li, Y. L.,&Gao, G. Y..(2007).First-principles studies on the conductive and ferromagnetic properties of [Mn(ins)([mu(1,1)-N-3(CH3OH)](2).PHYSICA B-CONDENSED MATTER,392(1-2),318-322. |
| MLA | Yao, K. L.,et al."First-principles studies on the conductive and ferromagnetic properties of [Mn(ins)([mu(1,1)-N-3(CH3OH)](2)".PHYSICA B-CONDENSED MATTER 392.1-2(2007):318-322. |
入库方式： OAI收割
来源：金属研究所
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