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A First-principles Study on Magnetism of Al Impurity in bcc Fe
Journal of Magnetics, Volume 16, Number 1, 31 Mar 2011, Pages 1-5
Abstract
The magnetism and electronic structure of bcc Al1Fe26 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 μB without SOC and −0.124 μB with SOC. The orbital magnetic moments were calculated to be 0.002 μB in [ 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 Al1Fe26 system.
Keywords: Fe; Al impurity; magnetism; spin-orbit coupling; first-principles
DOI: 10.4283/JMAG.2011.16.1.001
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