中国物理B ›› 2007, Vol. 16 ›› Issue (12): 3863-3867.doi: 10.1088/1009-1963/16/12/052

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

胡志辉, 何 为, 孙 阳, 成昭华   

  1. State Key Laboratory of Magnetism and Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100080, China
  • 出版日期:2007-12-20 发布日期:2007-12-20
  • 基金资助:
    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).

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

Hu Zhi-Hui(胡志辉), He Wei(何为), Sun Young(孙阳), and Cheng Zhao-Hua(成昭华)†   

  1. State Key Laboratory of Magnetism and Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100080, China
  • Online:2007-12-20 Published:2007-12-20
  • Supported by:
    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).

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摘要： Electronic and magnetic properties of Fe1 - x CoxSi 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 \le 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.

关键词: first principles, disordered alloys, electronic structure, magnetic properties

Abstract: Electronic and magnetic properties of Fe1-x CoxSi 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.

Key words: first principles, disordered alloys, electronic structure, magnetic properties

中图分类号:  (Electronic structure of disordered solids)

  • 71.23.-k
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)