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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
Corresponding AuthorLiu, J.(liujuan804@sina.com)
2009-05-01
Source PublicationJOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
ISSN0304-8853
Volume321Issue:9Pages:1192-1198
AbstractThe 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.
KeywordDFT Antiferromagnetic Electronic structure Superexchange interaction Mixed valence iron compound
Funding OrganizationNational Natural Science Foundation of China ; Major Project of the National Natural Science Foundation of China ; National 973 Project
DOI10.1016/j.jmmm.2008.10.047
Indexed BySCI
Language英语
Funding ProjectNational 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 AreaMaterials Science ; Physics
WOS SubjectMaterials Science, Multidisciplinary ; Physics, Condensed Matter
WOS IDWOS:000264170500018
PublisherELSEVIER SCIENCE BV
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Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/96814
Collection中国科学院金属研究所
Corresponding AuthorLiu, J.
Affiliation1.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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