Ab initio approach for atomic relaxations in supported magnetic clusters

Details Ab initio approach for atomic relaxations in supported magnetic clusters Ab initio approach for atomic relaxations in supported magnetic clusters

2004-05-28

arxiv.org/abs/cond-mat/0405674v2

Physics

Condensed Matter

Materials Science

17 pages, 4 Postscript figures, submitted to Phase Transitions as proceedings of the SDHS'03 Symposium, Duisburg, November 200

Scientific paper

We present a newly developed scheme for atomic relaxations of magnetic supported clusters. Our approach is based on the full potential Korringa-Kohn-Rostoker Green's function method and the second moment tight-binding approximation for many-body potentials. We demonstrate that only a few iterations in ab initio calculations are necessary to find an equilibrium structure of supported clusters. As an example, we present our results for small Co clusters on Cu(001). Changes in electronic and magnetic states of clusters due to atomic relaxations are revealed.

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