Ultrathin antiferromagnetic films on a ferromagnetic substrate: a first-principles study of Mn on Fe(001)

The electronic and magnetic structures of Mn films with thicknesses of up to 12 monolayers on Fe(001) are investigated by means of first-principles calculations, with a focus on the thicker films. The Mn films show an in-layer antiferromagnetic structure and couple antiferromagnetically to the Fe substrate. The magnetic moments at the Mn surface and at the Mn–Fe interface are significantly enhanced, as compared to the respective bulk values. Several surface states are found at the centre of the two-dimensional Brillouin zone, some of which might explain recent experimental scanning tunnelling spectroscopy results. (Some figures in this article are in colour only in the electronic version) 1