First-principles electronic-structure calculation on the spin distribution and the conductive properties of (n-C3H7)(4)N[(FeFeIII)-Fe-II(dto)(3)] (dto = C2O2S2)
文献类型：期刊论文
| 作者 | Zhu, L.; Yao, K. L.; Liu, Z. L. |
| 刊名 | PHYSICS LETTERS A
 |
| 出版日期 | 2007-04-09 |
| 卷号 | 363期号:5-6页码:482-486 |
| 关键词 | FP-LAPW electronic structure spin delocalization |
| ISSN号 | 0375-9601 |
| DOI | 10.1016/j.physleta.2006.11.061 |
| 通讯作者 | Zhu, L.(wl-zl41@163.com) |
| 英文摘要 | The first principles within the full potential linearized augmented plane wave (FP-LAPW) method with the self-interaction corrected (SIC) GGA + U approach were applied to study the compound Of (n-C3H7)(4)N[(FeFeIII)-Fe-II(dto)(3)] (dto = C2O2S2). The density of states, the electronic band structure and the spin magnetic moment are calculated. The calculations reveal that the compound has a ferromagnetic interaction between the Fe-III (S = 1/2) and Fe-II (S = 2) ions arising from the bridging dithiooxalato molecule. The spin magnetic moment mainly comes from the Fe-III (S = 1/2) and Fe-II (S = 2) ions with little contribution from 0, S, and C anion. By analysis of the band structure, we find that the compound has metallic property. (c) 2006 Elsevier B.V. All rights reserved. |
| WOS研究方向 | Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000246005400026 |
| 出版者 | ELSEVIER SCIENCE BV |
| 源URL | [http://ir.imr.ac.cn/handle/321006/91556]  |
| 专题 | 金属研究所_中国科学院金属研究所 |
| 通讯作者 | Zhu, L. |
| 作者单位 | 1.Huazhong Univ Sci & Technol, Dept Phys, Wuhan 430074, Peoples R China 2.Huazhong Univ Sci & Technol, State Key Lab Laser Technol, Wuhan 430074, Peoples R China 3.Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110015, Peoples R China 4.Nanjing Univ, State Key Lab Coordinat Chem, Nanjing 210093, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhu, L.,Yao, K. L.,Liu, Z. L.. First-principles electronic-structure calculation on the spin distribution and the conductive properties of (n-C3H7)(4)N[(FeFeIII)-Fe-II(dto)(3)] (dto = C2O2S2)[J]. PHYSICS LETTERS A,2007,363(5-6):482-486. |
| APA | Zhu, L.,Yao, K. L.,&Liu, Z. L..(2007).First-principles electronic-structure calculation on the spin distribution and the conductive properties of (n-C3H7)(4)N[(FeFeIII)-Fe-II(dto)(3)] (dto = C2O2S2).PHYSICS LETTERS A,363(5-6),482-486. |
| MLA | Zhu, L.,et al."First-principles electronic-structure calculation on the spin distribution and the conductive properties of (n-C3H7)(4)N[(FeFeIII)-Fe-II(dto)(3)] (dto = C2O2S2)".PHYSICS LETTERS A 363.5-6(2007):482-486. |
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。