Journal of Magnetics

The Korean Magnetics Society (한국자기학회)
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A First-principles Study on Magnetism of Al Impurity in bcc Fe

  • Rahman, Gul (Department of Physics, Quaid-i-Azam University) ;
  • Kim, In-Gee (Graduate Institute of Ferrous Technology, Pohang University of Science and Technology)
  • Received : 2010.11.08
  • Accepted : 2011.02.10
  • Published : 2011.03.31
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Abstract

The magnetism and electronic structure of bcc $Al_1Fe_{26}$ was investigated by means of first-principles calculations with and without spin-orbit coupling (SOC). From the calculated total energy, the SOC corrected system is shown to be approximately 5 meV per atom lower than the SOC uncorrected system. The induced spin magnetic moment at the Al site was -0.125 ${\mu}_B$ without SOC and -0.124 ${\mu}_B$ with SOC. The orbital magnetic moments were calculated to be 0.002 ${\mu}_B$ in [$\overline{1}$00] direction for Al. The electronic structures showed the nearest neighbor antiferromagnetic interaction between Fe and Al to be essential for determining the magnetism of the $Al_1Fe_{26}$ system.

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