Theory Department
Max Planck Institute of Microstructure Physics
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Stepanyuk, V. S., Baranov, A. N., Hergert, W., Bruno, P.

Ab initio study of interaction between magnetic adatoms on metal surfaces
Physical Review B 68, (20),pp 205422/1-7 (2003)
We present systematic ab initio calculations for the interaction energies of 3d adatoms on the Cu(001) surface. The calculations are based on density-functional theory in the local-density approximation and apply the Korringa-Kohn-Rostoker Green's function method. Short-range interactions and oscillatory long-range interactions between magnetic adatoms are calculated. We demonstrate that magnetism has a strong impact on the interaction energies. Total-energy calculations show that the atomic exchange process at the surface between all the 3d adatoms and the Cu substrate is energetically favorable even for metals immiscible in bulk.

TH-2003-38