First-principles study on the electronic structure and the ferromagnetic properties of the organic radical DTDA
文献类型：期刊论文
| 作者 | K. L. Yao ; S. J. Luo ; Z. L. Liu |
| 刊名 | Physica B-Condensed Matter
 |
| 出版日期 | 2003 |
| 卷号 | 325期号:1-4页码:380-384 |
| 关键词 | DFT organic magnet electronic structure ferromagnetic properties spin-density exchange |
| ISSN号 | 0921-4526 |
| 中文摘要 | First-principles calculations have been performed to study the electronic band structure and the ferromagnetic properties of the organic radical DTDA. The density of states, the total energy, and the spin magnetic moment were calculated. The calculations revea led that DTDA has a stable ferromagnetic ground state, and the spin magnetic moment per molecule is 2.0mu(B), which is in good agreement with the experimental value. It is found that the impaired electrons in this compound are localized in a molecular orbital constituted primarily of pi*(NO) orbitals, and the main contribution of the spin magnetic momenmt comes from the pi*(NO) orbitals. (C) 2002 Elsevier Science B.V. All rights reserved. |
| 原文出处 | |
| 公开日期 | 2012-04-14 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/36129]  |
| 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,S. J. Luo,Z. L. Liu. First-principles study on the electronic structure and the ferromagnetic properties of the organic radical DTDA[J]. Physica B-Condensed Matter,2003,325(1-4):380-384. |
| APA | K. L. Yao,S. J. Luo,&Z. L. Liu.(2003).First-principles study on the electronic structure and the ferromagnetic properties of the organic radical DTDA.Physica B-Condensed Matter,325(1-4),380-384. |
| MLA | K. L. Yao,et al."First-principles study on the electronic structure and the ferromagnetic properties of the organic radical DTDA".Physica B-Condensed Matter 325.1-4(2003):380-384. |
入库方式： OAI收割
来源：金属研究所
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