Ab-initio study of electronic structure and magnetic properties of Pipz-H-2 MnF4(HF2)
文献类型：期刊论文
| 作者 | K. L. Yao ; L. Q. Wang ; Z. L. Liu ; W. D. Zou ; S. J. Luo ; F. X. Zu ; L. Zhu |
| 刊名 | Chinese Physics Letters
 |
| 出版日期 | 2003 |
| 卷号 | 20期号:10页码:1710-1713 |
| ISSN号 | 0256-307X |
| 关键词 | coupled organic ferromagnets model |
| 中文摘要 | The full-potential linearized augmented plane wave method was applied to study the electronic and the magnetic properties of the compound pipz-H-2[MnF4(HF2)](pipz=piperazine). The band structure, the total density of states, the partial density of states and the electron density were calculated to explain the electronic and the magnetic properties of pipz-H-2[MnF4(HF2)] in the ferromagnetic state. It is found that the magnetic moment of the molecule mainly comes from the Mn atoms with partial contribution from the F atoms. The symmetrical sigma/sigma, bonds via H atoms along Mn-F-H-F-Mn chains and the weak direct-exchange interaction between F(2), F(3) and Mn atoms have effect on the electronic structure and the magnetism of pipz-H-2[MnF4(HF2)]. |
| 原文出处 | |
| 公开日期 | 2012-04-14 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/36130]  |
| 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. Q. Wang,Z. L. Liu,et al. Ab-initio study of electronic structure and magnetic properties of Pipz-H-2 MnF4(HF2)[J]. Chinese Physics Letters,2003,20(10):1710-1713. |
| APA | K. L. Yao.,L. Q. Wang.,Z. L. Liu.,W. D. Zou.,S. J. Luo.,...&L. Zhu.(2003).Ab-initio study of electronic structure and magnetic properties of Pipz-H-2 MnF4(HF2).Chinese Physics Letters,20(10),1710-1713. |
| MLA | K. L. Yao,et al."Ab-initio study of electronic structure and magnetic properties of Pipz-H-2 MnF4(HF2)".Chinese Physics Letters 20.10(2003):1710-1713. |
入库方式： OAI收割
来源：金属研究所
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