Magnetic properties of clusters of transition metal atoms

A. N. Andriotis; N. N. Lathiotakis; M. Menon

doi:doi:10.1209/epl/i1996-00184-7

Magnetic properties of clusters of transition metal atoms DOI: 10.1209/epl/i1996-00184-7

Europhys. Lett, 36 (1), pp. 37-42 (1996)

Magnetic properties of clusters of transition metal atoms

A. N. Andriotis , N. N. Lathiotakis and M. Menon

Institute of Electronic Structure and Laser, Foundation for Research and Technology-Hellas - P.O. Box 1527, Heraklio, Crete 71110, Greece
Physics Department, University of Crete, P.O. Box 1470, Heraklio, Crete 71409, Greece
Department of Physics and Astronomy, University of Kentucky, Lexington, KY 40506-0055, USA
Center for Computational Sciences, University of Kentucky, Lexington, KY 40506-0045, USA

(received 29 April 1996; accepted in final form 26 August 1996)

PACS. 36.40Cg - Electronic and magnetic properties of clusters.
PACS. 75.40Mg - Numerical simulation studies.
PACS. 75.50 - Studies of specific magnetic materials.

Abstract:

Using a newly proposed calculational scheme that combines the Hubbard approximation with the tight-binding molecular-dynamics method, we obtain the magnetic moments of Fe

and Ni

clusters with cluster size up to n = 55 in a systematic way. Our results indicate that the average magnetic moment per atom is significantly higher in the cluster than in the bulk, in agreement with recent experimental data for Fe and Ni clusters. Furthermore, it is found that magnetic effects stabilize the clusters in geometries that were found to be completely unstable when magnetism is ignored. In general, magnetic effects drive Fe (and to a lesser extent Ni) clusters into geometries of higher symmetry than that of the corresponding singlet states.