First-principles calculation on the magnetic and electronic properties of iron sulfur compound
文献类型：期刊论文
| 作者 | J. Liu ; B. Luo ; K. L. Yao |
| 刊名 | Solid State Communications
 |
| 出版日期 | 2012 |
| 卷号 | 152期号:3页码:215-219 |
| ISSN号 | 0038-1098 |
| 关键词 | Half-metal Ba4Fe2I5S4 First-principle calculation Iron-sulfur compounds ba-fe-s mossbauer systems phases |
| 中文摘要 | The magnetic structure and electronic properties of Ba4Fe2I5S4 have been studied by the full potential linearized augmented plane wave (FP-LAPW) method. We calculate non-magnetic, ferromagnetic, ferrimagnetic, and antiferromagnetic states of Ba4Fe2I5S4. Within GGA+U methods, Ba4Fe2I5S4 is ferrimagnetic with 2 mu(B) magnetic moment in the ground state. Two kinds of ferrimagnetic states have almost the same energy, which indicates interchain exchange coupling interaction is much weaker than intrachain exchange coupling interaction and the distance of Fe-Fe ion interchain is much larger than the distance intrachain. The electronic structure results show a half-metallic property in this kind of iron sulfur compound. (C) 2011 Elsevier Ltd. All rights reserved. |
| 原文出处 | |
| 公开日期 | 2013-02-05 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/60113]  |
| 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 | J. Liu,B. Luo,K. L. Yao. First-principles calculation on the magnetic and electronic properties of iron sulfur compound[J]. Solid State Communications,2012,152(3):215-219. |
| APA | J. Liu,B. Luo,&K. L. Yao.(2012).First-principles calculation on the magnetic and electronic properties of iron sulfur compound.Solid State Communications,152(3),215-219. |
| MLA | J. Liu,et al."First-principles calculation on the magnetic and electronic properties of iron sulfur compound".Solid State Communications 152.3(2012):215-219. |
入库方式： OAI收割
来源：金属研究所
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