The effect of defects on the electronic and magnetic properties of Fe2MnSi Heusler alloy

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	The effect of defects on the electronic and magnetic properties of Fe2MnSi Heusler alloy
	B. Hamad; Q. M. Hu
	2011
发表期刊	Physica Status Solidi B-Basic Solid State Physics
ISSN	0370-1972
卷号	248 期号:12 页码:2893-2898
摘要	Density functional theory (DFT) calculations were performed by using FP-LAPW method to investigate the effect of defects on the electronic and magnetic structure of Fe2MnSi Heusler alloy. The formation energies were calculated for antisite, swap, and vacancy defects. We found that three defects, namely MnFe and MnSi antisite as well as FeMn swap defects may spontaneously occur as they have negative formation energies. Whereas, Mn and Si vacancies, FeSi swap, and FeMn antisite defects are unlikely to occur. However, the rest of the defects (FeSi, MnSi, and SiFe) antisites, MnSi swap, and Fe vacancy defects have relatively low formation energies that suggest higher probabilities to occur. The band gaps of the defected structures are found to be smaller than the ideal structure with almost zero values in the cases of FeSi antisite and FeSi swap defects. The structure with Fe vacancy defect, however, exhibits almost the same energy gap as that of the ideal structure. The magnetic structure was also affected by the presence of defects except for FeMn and MnSi swap defects that show the same total magnetic moment of 3 mu B/f.u. as the ideal structure. (C) 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
部门归属	[hamad, bothina] univ jordan, dept phys, amman 11942, jordan. [hu, qing-miao] chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china.;hamad, b (reprint author), univ jordan, dept phys, amman 11942, jordan;b.hamad@ju.edu.jo
关键词	Defects Dft Fp-lapw Heusler Alloys Magnetic Properties
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WOS记录号	WOS:000298263400020
引用统计	被引频次：24[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/30370
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	B. Hamad,Q. M. Hu. The effect of defects on the electronic and magnetic properties of Fe2MnSi Heusler alloy[J]. Physica Status Solidi B-Basic Solid State Physics,2011,248(12):2893-2898.
APA	B. Hamad,&Q. M. Hu.(2011).The effect of defects on the electronic and magnetic properties of Fe2MnSi Heusler alloy.Physica Status Solidi B-Basic Solid State Physics,248(12),2893-2898.
MLA	B. Hamad,et al."The effect of defects on the electronic and magnetic properties of Fe2MnSi Heusler alloy".Physica Status Solidi B-Basic Solid State Physics 248.12(2011):2893-2898.