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A First-principles Study on Magnetic and Electronic Properties of Ni Impurity in bcc Fe
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  • A First-principles Study on Magnetic and Electronic Properties of Ni Impurity in bcc Fe
  • A First-principles Study on Magnetic and Electronic Properties of Ni Impurity in bcc Fe
저자명
Rahman. Gul,Kim. In-Gee
간행물명
Journal of magnetics
권/호정보
2008년|13권 4호|pp.124-127 (4 pages)
발행정보
한국자기학회
파일정보
정기간행물|ENG|
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이 논문은 한국과학기술정보연구원과 논문 연계를 통해 무료로 제공되는 원문입니다.
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기타언어초록

The magnetic and electronic properties of Ni impurity in bcc Fe ($Ni_1Fe_{26}$) are investigated using the full potential linearized augmented plane wave (FLAPW) method based the generalized gradient approximation (GGA). We found that the Ni impurity in bcc Fe increases both the lattice constant and the magnetic moment of bcc Fe. The calculated equilibrium lattice constant of $Ni_1Fe_{26}$ in the ferromagnetic state was 2.84 A, which is slightly larger than that of bcc Fe (2.83 ${AA}$). The averaged magnetic moment per atom of $Ni_1Fe_{26}$ unit cell was calculated to be $2.24{mu}_B$, which is greater than that of bcc Fe (2.17 ${mu}_B$). The enhancement of magnetic moment of $Ni_1Fe_{26}$ is mainly contributed by the nearest neighbor Fe atom of Ni, i.e., Fe1, and this can be explained by the spin flip of Fe1 d states. The density of states shows that Ni impurity forms a virtual bound state (VBS), which is contributed by Ni $e_{g{downarrow}}$ states. We suggest that the VBS caused by the Ni impurity is responsible for the spin flip of Fe1 d states.