The electronic structure and spin polarization of Fe(3-x)MnxSi and Fe(3-y)MnSiy alloys

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	The electronic structure and spin polarization of Fe(3-x)MnxSi and Fe(3-y)MnSiy alloys
	B. Hamad; J. Khalifeh; I. Abu Aljarayesh; C. Demangeat; H. B. Luo; Q. M. Hu
	2010
发表期刊	Journal of Applied Physics
ISSN	0021-8979
卷号	107 期号:9
摘要	First principle calculations using supercell approach and coherent potential approximation (CPA) are performed to investigate the electronic and magnetic structures of Fe(3-x)Mn(x)Si and Fe(3-y)MnSi(y) alloys, where x, y=0, 0.25, 0.50, 0.75, 1.00, 1.25, 1.5, 1.75, and 2.25. Using supercell calculations we obtained a metallic behavior for x=0, 0.25, and 0.5 in Fe(3-x)Mn(x)Si alloys with spin polarizations of 24%, 39%, and 93%, respectively. The behavior starts to be half-metallic at x=0.75 with a small direct band gap that increases for higher concentrations of Mn. Among the half-metallic systems, only those of L2(1) structure at x=1 and 2 possess indirect band gaps along Gamma-X symmetry line. The change of Si concentration in Fe(3-y)MnSi(y) structures retrieve the metallic behavior for all concentrations except y=1.25 that shows a half-metallic behavior with a direct band gap of 0.27 eV. We obtained a good agreement between supercell and CPA calculations for the values of the magnetic moment and the trends of the formation energies, which reveals the validity of the supercell approach in predicting the magnetic structure and the energetics of doped Heusler alloys. (C) 2010 American Institute of Physics. [doi:10.1063/1.3388640]
部门归属	[hamad, bothina; khalifeh, jamil] univ jordan, dept phys, amman 11942, jordan. [hamad, bothina] max planck inst phys komplexer syst, d-01187 dresden, germany. [abu aljarayesh, ibrahim] yarmouk univ, dept phys, irbid, jordan. [demangeat, claude] inst phys & chim mat strasbourg, f-67037 strasbourg, france. [luo, hu-bin; 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	Magnetic-properties Hyperfine Fields Heusler Alloys Potential Model Site Preference Fe3si Spintronics Stability Density Moments
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WOS记录号	WOS:000277834300495
引用统计	被引频次：25[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/321006/31134
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,I. Abu Aljarayesh,et al. The electronic structure and spin polarization of Fe(3-x)MnxSi and Fe(3-y)MnSiy alloys[J]. Journal of Applied Physics,2010,107(9).
APA	B. Hamad,J. Khalifeh,I. Abu Aljarayesh,C. Demangeat,H. B. Luo,&Q. M. Hu.(2010).The electronic structure and spin polarization of Fe(3-x)MnxSi and Fe(3-y)MnSiy alloys.Journal of Applied Physics,107(9).
MLA	B. Hamad,et al."The electronic structure and spin polarization of Fe(3-x)MnxSi and Fe(3-y)MnSiy alloys".Journal of Applied Physics 107.9(2010).