First principles study on the electronic structure and magnetism of Fe1-xCoxSi alloys

doi:10.1088/1009-1963/16/12/052

Abstract

Abstract Electronic and magnetic properties of Fe_1-xCo_xSi alloys were investigated by using a full-potential linear augmented-plane-wave method based on density functional theory. Electronic structure calculation demonstrates that half-metallic property appears in the Fe-rich region of $0<x\leq 0.25$, while the alloys turn out to be a magnetic metal for x > 0.25. The concentration dependence of the magnetic moment of the alloys can be understood by the fixed Fermi level at minority band in Fe-rich region, as well as at the majority band in Co-rich region. In Fe-rich alloys, the electronic structure and the magnetic properties at Fe site depend mainly on the spin-polarization of nearest neighbouring Co atoms, while in Co-rich alloys, these features at Co site arise mainly from the neighbours of Fe atoms.

Keywords: first principles disordered alloys electronic structure magnetic properties

Accepted manuscript online:

PACS:	71.23.-k	(Electronic structure of disordered solids)
	71.15.Ap	(Basis sets (LCAO, plane-wave, APW, etc.) and related methodology (scattering methods, ASA, linearized methods, etc.))
	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)
	75.30.Cr	(Saturation moments and magnetic susceptibilities)

Fund: Project supported by the State Key Development Program for Basic Research of China (Grant No 2001CB610605), and the National Natural Science Foundation of China (Grant No 10474132).

Cite this article:

Hu Zhi-Hui(胡志辉), He Wei(何为), Sun Young(孙阳), and Cheng Zhao-Hua(成昭华) First principles study on the electronic structure and magnetism of Fe_1-xCo_xSi alloys 2007 Chinese Physics 16 3863

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First principles study on the electronic structure and magnetism of Fe1-xCoxSi alloys

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First principles study on the electronic structure and magnetism of Fe_1-xCo_xSi alloys