| First-principles electronic-structure calculation on the spin distribution and the half-metallic properties of the mixed valence iron compound Ba2F2Fe1.5S3 | |
| Liu, J.1; Yao, K. L.1,2; Luo, B.1; Mua, Z. E.1; Zhu, L.1; Gao, G. Y.1; Li, Y. L.1; Liu, Z. L.1 | |
| Corresponding Author | Liu, J.(liujuan804@sina.com) |
| 2009-05-01 | |
| Source Publication | JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
 |
| ISSN | 0304-8853 |
| Volume | 321Issue:9Pages:1192-1198 |
| Abstract | 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. |
| Keyword | DFT Antiferromagnetic Electronic structure Superexchange interaction Mixed valence iron compound |
| Funding Organization | National Natural Science Foundation of China ; Major Project of the National Natural Science Foundation of China ; National 973 Project |
| DOI | 10.1016/j.jmmm.2008.10.047 |
| Indexed By | SCI |
| Language | 英语 |
| Funding Project | 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 Research Area | Materials Science ; Physics |
| WOS Subject | Materials Science, Multidisciplinary ; Physics, Condensed Matter |
| WOS ID | WOS:000264170500018 |
| Publisher | ELSEVIER SCIENCE BV |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.imr.ac.cn/handle/321006/96814 |
| Collection | 中国科学院金属研究所 |
| Corresponding Author | Liu, J. |
| Affiliation | 1.Huazhong Univ Sci & Technol, Sch Phys, Wuhan 430074, Peoples R China 2.Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110015, Peoples R China |
| Recommended Citation 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. |
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