Theory Department
Max Planck Institute of Microstructure Physics
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Ernst, A., Henk, J., Thapa, R. K.

Ultrathin antiferromagnetic films on a ferromagnetic substrate: A first-principles study of Mn on Fe(001)
Journal of Physics: Condensed Matter 17, (21),pp 3269-3283 (2005)
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 tunneling spectroscopy results.

TH-2005-18