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

• Published in: Journal of physics. Condensed matter Vol. 17; no. 21; pp. 3269 - 3283
• Main Authors: Ernst, A, Henk, J, Thapa, R K
• Format: Journal Article
• Language: English
• Published: Bristol IOP Publishing 01.06.2005; Institute of Physics
• Subjects: Condensed matter: electronic structure, electrical, magnetic, and optical properties; Exact sciences and technology; Magnetic properties and materials; Physics; Spin arrangements in magnetically ordered materials (including neutron and spin-polarized electron studies, synchrotron-source x-ray scattering, etc.); Studies of specific magnetic materials; Ultrathin films; Thickness; Interfaces; Lamellar structure; Electronic structure; Brillouin zones; Ferromagnetic materials; Magnetic moments; Density functional method; Magnetic structure; Iron; Scanning tunneling spectroscopy
• ISSN: 0953-8984; 1361-648X
• DOI: 10.1088/0953-8984/17/21/020

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 MnFe 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.