Electronic and magnetic properties of Fe3-x Cr (x) Si ordered alloys from first principles

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	Electronic and magnetic properties of Fe3-x Cr (x) Si ordered alloys from first principles
	B. Hamad; J. Khalifeh; Q. M. Hu; C. Demangeat
	2012
发表期刊	Journal of Materials Science
ISSN	0022-2461
卷号	47 期号:2 页码:797-803
摘要	Density functional theory calculations are performed to investigate the electronic and magnetic properties of Fe3-x Cr (x) Si alloys with Cr concentration in the range of 0.25 a parts per thousand currency sign x a parts per thousand currency sign 2.75. The L2(1) phase is found to be a more stable one in comparison with the A15 phase for x a parts per thousand currency sign 1.50 beyond which the A15 phase becomes more stable. Alloys with the stable L2(1) phase are found to be metallic for x a parts per thousand currency sign 0.75, however, a half metallic behavior is found at x = 1.00, 1.25, and 1.50 with band gaps of 0.60, 0.24, and 0.21 eV, respectively. In contrast, all A15 structures are found to be metallic. The total magnetic moments are found to decrease for L2(1) phase from 14.4 mu(B)/cell at x = 0.25 to zero at x = 2.00 with non-integer values for the metallic structures and integer values for the half-metallic. However, a monotonic decrease is found for the case of A15 phase with values larger than those of L2(1) phase.
部门归属	[hamad, bothina; khalifeh, jamil] univ jordan, dept phys, amman 11942, jordan. [hu, qing-miao] chinese acad sci, shenyang natl lab mat sci, inst met res, shenyang 110016, peoples r china. [demangeat, claude] ufr phys & ingn, f-67000 strasbourg, france.;hamad, b (reprint author), univ jordan, dept phys, amman 11942, jordan.;b.hamad@ju.edu.jo
关键词	Cr3si
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/59984
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	B. Hamad,J. Khalifeh,Q. M. Hu,et al. Electronic and magnetic properties of Fe3-x Cr (x) Si ordered alloys from first principles[J]. Journal of Materials Science,2012,47(2):797-803.
APA	B. Hamad,J. Khalifeh,Q. M. Hu,&C. Demangeat.(2012).Electronic and magnetic properties of Fe3-x Cr (x) Si ordered alloys from first principles.Journal of Materials Science,47(2),797-803.
MLA	B. Hamad,et al."Electronic and magnetic properties of Fe3-x Cr (x) Si ordered alloys from first principles".Journal of Materials Science 47.2(2012):797-803.