科研之友
微信
新浪微博
Facebook
分享链接
摘要
The magnetism and electronic structure of bcc Al(1)Fe(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 [(1) over bar 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(1)Fe(26) system.
- 出版日期2011-3
