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 | K. L. Yao ; N. Liu ; Z. L. Liu ; Y. L. Li ; G. Y. Gao |
| 刊名 | Physica B-Condensed Matter
 |
| 出版日期 | 2007 |
| 卷号 | 392期号:1-2页码:318-322 |
| 关键词 | first principles azido group ferromagnetic electronic structure copper (ii)-azido compound end-on azido magnetic-properties magnetostructural correlations structural-characterization nickel(ii) complexes electronic-structure crystal-structures bridging ligand systems |
| ISSN号 | 0921-4526 |
| 中文摘要 | 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. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/33986]  |
| 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,N. Liu,Z. L. Liu,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 | K. L. Yao,N. Liu,Z. L. Liu,Y. L. Li,&G. Y. Gao.(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 | K. L. Yao,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
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。