Abstract
We study the electronic structure of Bi 3 Fe 5 O 12 (BIG) calculated by the fully relativistic first-principles method based on the density functional theory. It is found that the enhancement of the spin–orbit coupling due to the hybridization of Bi 6 p is considerably larger in the Fe 3 d conduction bands than in the O 2 p and Fe 3 d valence bands. The origin of this enhancement is that the Fe 3 d conduction bands energetically overlap with Bi 6 p bands. The results indicate the significance of spin–orbit coupling in Fe 3 d conduction bands in relation to the large magneto-optical effect observed in BIG.
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