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Phys. Rev. Lett. 80, 4574–4577 (1998)

[Issue 20 – 18 May 1998 ]

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Energetics of 3d Impurities on the (001) Surface of Iron

B. Nonas, K. Wildberger, R. Zeller, and P. H. Dederichs

Institut für Festkörperforschung, Forschungszentrum Jülich, D-52425 Jülich, Germany

We present a detailed ab initio study of the alloying process in the dilute limit for 3d atoms on the Fe(001) 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(001) 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 neighboring 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(001) and present valuable predictions for all 3d/Fe(001) systems.

©1998 The American Physical Society

URL: http://link.aps.org/abstract/PRL/v80/p4574
DOI: 10.1103/PhysRevLett.80.4574
PACS: 75.50.Bb, 73.20.Hb, 75.30.Pd

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