Abstract
The structural, electronic and magnetic properties of a small cluster of iron, namely Fe 15, have been investigated using the first principles tight-binding linear muffin-tin orbital (TB-LMTO) method in connection with the real-space recursion scheme. We find the electronic structure resembling the one of the bulk-bcc metal, in good agreement with other model calculations. We analyze the influence of the geometry on the magnetic moments of the cluster. The low-energy equilibrium geometry shows considerable Jahn-Teller distortions and a decrease of the global magnetic moment with respect to the unrelaxed bcc isomer of Fe 15.
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