First-principles electronic-structure calculation on the spin distribution and the half-metallic properties of the mixed valence iron compound Ba(2)F(2)Fe(1.5)S(3)

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	First-principles electronic-structure calculation on the spin distribution and the half-metallic properties of the mixed valence iron compound Ba(2)F(2)Fe(1.5)S(3)
	J. Liu; K. L. Yao; B. Luo; Z. E. Mua; L. Zhu; G. Y. Gao; Y. L. Li; Z. L. Liu
	2009
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 Ba(2)F(2)Fe(1.5)S(3). 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 Ba(2)F(2)Fe(1.5)S(3). 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.
部门归属	[liu, j.; yao, k. l.; luo, b.; mua, z. e.; zhu, l.; gao, g. y.; li, y. l.; liu, z. l.] huazhong univ sci & technol, sch phys, wuhan 430074, peoples r china. [yao, k. l.] chinese acad sci, int ctr mat phys, shenyang 110015, peoples r china.;liu, j (reprint author), huazhong univ sci & technol, sch phys, wuhan 430074, peoples r china;liujuan804@sina.com
关键词	Dft Antiferromagnetic Electronic Structure Superexchange Interaction Mixed Valence Iron Compound Fe-57 Mossbauer Spectrum Transition Point Magnetite Ilvaite Systems
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/32092
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	J. Liu,K. L. Yao,B. Luo,et al. First-principles electronic-structure calculation on the spin distribution and the half-metallic properties of the mixed valence iron compound Ba(2)F(2)Fe(1.5)S(3)[J]. Journal of Magnetism and Magnetic Materials,2009,321(9):1192-1198.
APA	J. Liu.,K. L. Yao.,B. Luo.,Z. E. Mua.,L. Zhu.,...&Z. L. Liu.(2009).First-principles electronic-structure calculation on the spin distribution and the half-metallic properties of the mixed valence iron compound Ba(2)F(2)Fe(1.5)S(3).Journal of Magnetism and Magnetic Materials,321(9),1192-1198.
MLA	J. Liu,et al."First-principles electronic-structure calculation on the spin distribution and the half-metallic properties of the mixed valence iron compound Ba(2)F(2)Fe(1.5)S(3)".Journal of Magnetism and Magnetic Materials 321.9(2009):1192-1198.