Ab initio approach for atomic relaxations in supported magnetic clusters

TL;DR

This paper introduces a new ab initio scheme combining Green's function and tight-binding methods to efficiently determine equilibrium structures and magnetic properties of supported clusters, demonstrated on Co/Cu(001).

Contribution

The paper develops a novel computational approach that reduces the number of iterations needed for atomic relaxation in supported magnetic clusters.

Findings

Efficient determination of cluster equilibrium structures.

Revealed changes in electronic states due to relaxations.

Applied method successfully to Co clusters on Cu(001).

Abstract

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.