First-principles electronic-structure calculation on the spin distribution and the half-metallic properties of the mixed valence iron compound Ba2F2Fe1.5S3

doi:10.1016/j.jmmm.2008.10.047

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	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
通讯作者	Liu, J.(liujuan804@sina.com)
	2009-05-01
发表期刊	JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
ISSN	0304-8853
卷号	321 期号:9 页码:1192-1198
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.
关键词	DFT Antiferromagnetic Electronic structure Superexchange interaction Mixed valence iron compound
资助者	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
收录类别	SCI
语种	英语
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
WOS类目	Materials Science, Multidisciplinary ; Physics, Condensed Matter
WOS记录号	WOS:000264170500018
出版者	ELSEVIER SCIENCE BV
引用统计
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/96814
专题	中国科学院金属研究所
通讯作者	Liu, J.
作者单位	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
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.