Direct exchange and interaction of 3d impurities on the (0 0 1) surface of iron

• Published in: Journal of magnetism and magnetic materials 1999-06, Vol.198, p.548-550
• Main Authors: Nonas, B., Wildberger, K., Zeller, R., Dederichs, P.H., Wille, L.T., Dreyssé, H.
• Format: Article
• Language: English
• Subjects: Applied sciences; Condensed matter: electronic structure, electrical, magnetic, and optical properties; Electronic structure and electrical properties of surfaces, interfaces, thin films and low-dimensional structures; Exact sciences and technology; Impurity and defect levels; energy states of adsorbed species; Metals. Metallurgy; Physics; Surface and interface electron states
• ISSN: 0304-8853
• DOI: 10.1016/S0304-8853(98)01226-8

We present a detailed ab-initio study of direct exchange and interaction processes of 3d atoms on the Fe(0 0 1) surface. The calculations are based on local density functional theory and apply a KKR-Green's function method for impurities on surfaces. For practically all 3d transition metal impurities on Fe(0 0 1) we find a strong tendency for a direct exchange mechanism into the first surface layer. The early 3d impurities V, Cr and Mn strongly repel each other on neighbouring positions within the first layer, while Ni and Cu atoms show a moderate repulsion. The ab-initio results are in good agreement with STM studies for Cr/Fe(0 0 1) by the NIST group and present valuable predictions for all 3d/Fe(0 0 1) systems.