抄録
We determine the stable structures of Fe adatoms on Si(001) and investigate their magnetic properties, based on the density functional theory. For the Si(001) surface, we consider the clean surface and the H-terminated surface. We find that the structure of the clean Si surface is reconstructed, but the structure of the H-terminated surface is hardly reconstructed and that the magnetic moment of the Fe adatom on the H-terminated surface is larger than that of the Fe adatom on the clean surface.
