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
刊名	Solid State Communications
	2012
卷号	152 期号:3 页码:215-219
关键词	Half-metal Ba4Fe2I5S4 First-principle calculation Iron-sulfur compounds ba-fe-s mossbauer systems phases
ISSN号	0038-1098
中文摘要	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.
原文出处	://WOS:000299758700013
公开日期	2013-02-05
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/60113]
专题	金属研究所_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.