First-principles electronic-structure calculation on the spin distribution and the half-metallic properties of the mixed valence iron compound Ba2F2Fe1.5S3
文献类型：期刊论文
| 作者 | Liu, J.2; Yao, K. L.1,2; Luo, B.2; Mua, Z. E.2; Zhu, L.2; Gao, G. Y.2; Li, Y. L.2; Liu, Z. L.2 |
| 刊名 | JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
 |
| 出版日期 | 2009-05-01 |
| 卷号 | 321期号:9页码:1192-1198 |
| 关键词 | DFT Antiferromagnetic Electronic structure Superexchange interaction Mixed valence iron compound |
| ISSN号 | 0304-8853 |
| DOI | 10.1016/j.jmmm.2008.10.047 |
| 通讯作者 | Liu, J.(liujuan804@sina.com) |
| 英文摘要 | The first principles within the full potential linearized augmented plane wave (FP-LAPW) method with the generalized gradient approximation (GGA) approach were applied to study the new mixed valence compound Ba2F2Fe1.5S3. The density of states, the electronic band structure and the spin magnetic moment are calculated. The calculations reveal that the compound has an antiferromagnetic interaction between the Fe-III and Fe-II ions arising from the bridging S atoms, which validate the experimental assumptions that there is a low-dimensional antiferromagnetic interaction in Ba2F2Fe1.5S3. The spin magnetic moment mainly comes from the Fe-III and Fe-II ions with smaller contribution from S anion. By analysis of the band structure, we find that the compound has half-metallic property. (C) 2008 Elsevier B.V. All rights reserved. |
| 资助项目 | National Natural Science Foundation of China[10574047] ; National Natural Science Foundation of China[10574048] ; Major Project of the National Natural Science Foundation of China[10774051] ; National 973 Project[2006CB921605] |
| WOS研究方向 | Materials Science ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000264170500018 |
| 出版者 | ELSEVIER SCIENCE BV |
| 资助机构 | National Natural Science Foundation of China ; Major Project of the National Natural Science Foundation of China ; National 973 Project |
| 源URL | [http://ir.imr.ac.cn/handle/321006/96813]  |
| 专题 | 金属研究所_中国科学院金属研究所 |
| 通讯作者 | Liu, J. |
| 作者单位 | 1.Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110015, Peoples R China 2.Huazhong Univ Sci & Technol, Sch Phys, Wuhan 430074, Peoples R China |
| 推荐引用方式 GB/T 7714 | Liu, J.,Yao, K. L.,Luo, B.,et al. First-principles electronic-structure calculation on the spin distribution and the half-metallic properties of the mixed valence iron compound Ba2F2Fe1.5S3[J]. JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS,2009,321(9):1192-1198. |
| APA | Liu, J..,Yao, K. L..,Luo, B..,Mua, Z. E..,Zhu, L..,...&Liu, Z. L..(2009).First-principles electronic-structure calculation on the spin distribution and the half-metallic properties of the mixed valence iron compound Ba2F2Fe1.5S3.JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS,321(9),1192-1198. |
| MLA | Liu, J.,et al."First-principles electronic-structure calculation on the spin distribution and the half-metallic properties of the mixed valence iron compound Ba2F2Fe1.5S3".JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS 321.9(2009):1192-1198. |
入库方式： OAI收割
来源：金属研究所
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