A First-principles Study on Magnetism of Al Impurity in bcc Fe

다국어 초록 (Multilingual Abstract)

The magnetism and electronic structure of bcc Al₁Fe₂? 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 [100] 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 Al₁Fe₂? system.

목차 (Table of Contents)

• 1. Introduction
• 2. Computational Method
• 3. Results and Discussions
• 4. Summary
• Acknowledgements
• References

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