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Magnetic properties of boron doped Co2FeSi: a first principles study
XU Xiaoguang * #,ZHANG Delin,WU Yong,JIANG Yong
School of Materials Science and Engineering, University of Science and Technology Beijing, 100083
*Correspondence author
#Submitted by
Subject:
Funding: Ph.D. Programs Foundation （No.No. 20070008024）
Opened online:30 September 2010
Accepted by: none
Citation: XU Xiaoguang,ZHANG Delin,WU Yong.Magnetic properties of boron doped Co2FeSi: a first principles study[OL]. [30 September 2010] http://en.paper.edu.cn/en_releasepaper/content/4386644
 
 
In this paper, a new half-metallic Heusler alloy candidate Boron doped Co2FeSi is predicted by first principles calculations based on the density functional theory. It was found that the lattice parameter of Co2FeSi1-xBx decreases linearly with the increasing B concentration x. The magnetic moment also shows the similar tendency and is close to that of Co2FeAl at the extreme component x = 1. The electronic structures studies indicate that with the increasing of x, the Fermi level moves from the bottom of the conduction band to the top of the valence band in the minority spin states. When the B atoms substitute 50% of Si atoms, the Fermi level lies in the middle of the minority spin band gap, which suggests the structure to be an ideal half-metallic compound processing 100% spin polarization. According to the calculated results, B doped Co2FeSi presents a possible candidate for spintronics materials.
Keywords:Metallic material; Half-metallic; Heusler alloy; First-principles
 
 
 

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