First-principles calculation on the magnetic and electronic properties of iron sulfur compound

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	First-principles calculation on the magnetic and electronic properties of iron sulfur compound
	J. Liu; B. Luo; K. L. Yao
	2012
发表期刊	Solid State Communications
ISSN	0038-1098
卷号	152 期号:3 页码:215-219
摘要	The magnetic structure and electronic properties of Ba4Fe2I5S4 have been studied by the full potential linearized augmented plane wave (FP-LAPW) method. We calculate non-magnetic, ferromagnetic, ferrimagnetic, and antiferromagnetic states of Ba4Fe2I5S4. Within GGA+U methods, Ba4Fe2I5S4 is ferrimagnetic with 2 mu(B) magnetic moment in the ground state. Two kinds of ferrimagnetic states have almost the same energy, which indicates interchain exchange coupling interaction is much weaker than intrachain exchange coupling interaction and the distance of Fe-Fe ion interchain is much larger than the distance intrachain. The electronic structure results show a half-metallic property in this kind of iron sulfur compound. (C) 2011 Elsevier Ltd. All rights reserved.
部门归属	[liu, j.; luo, b.; yao, k. l.] huazhong univ sci & technol, sch phys, wuhan 430074, peoples r china. [liu, j.; luo, b.; yao, k. l.] huazhong univ sci & technol, wuhan natl high magnet field ctr, 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	Half-metal Ba4fe2i5s4 First-principle Calculation Iron-sulfur Compounds Ba-fe-s Mossbauer Systems Phases
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/60113
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	J. Liu,B. Luo,K. L. Yao. First-principles calculation on the magnetic and electronic properties of iron sulfur compound[J]. Solid State Communications,2012,152(3):215-219.
APA	J. Liu,B. Luo,&K. L. Yao.(2012).First-principles calculation on the magnetic and electronic properties of iron sulfur compound.Solid State Communications,152(3),215-219.
MLA	J. Liu,et al."First-principles calculation on the magnetic and electronic properties of iron sulfur compound".Solid State Communications 152.3(2012):215-219.