中国科学院机构知识库网格
Chinese Academy of Sciences Institutional Repositories Grid
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
DOI10.1016/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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