Evolution of Magnetism in Iron from the Atom to the Bulk

Murilo L. Tiago, Yunkai Zhou, M. M. G. Alemany, Yousef Saad, and James R. Chelikowsky

Phys. Rev. Lett. 97, 147201 – Published 5 October 2006

Abstract

The evolution of the magnetic moment in iron clusters containing 20–400 atoms is investigated using first-principles numerical calculations based on density-functional theory and real-space pseudopotentials. Three families of clusters are studied, characterized by the arrangement of atoms: icosahedral, body-centered cubic centered on an atom site, and body-centered cubic centered on the bridge between two neighboring atoms. We find an overall decrease of magnetic moment as the clusters grow in size towards the bulk limit. Clusters with faceted surfaces are predicted to have magnetic moment lower than other clusters with similar size. As a result, the magnetic moment is observed to decrease as function of size in a nonmonotonic manner, which explains measurements performed at low temperatures.

Received 12 July 2006

DOI:https://doi.org/10.1103/PhysRevLett.97.147201

Authors & Affiliations

Murilo L. Tiago¹, Yunkai Zhou^2,*, M. M. G. Alemany³, Yousef Saad⁴, and James R. Chelikowsky^1,5

¹Center for Computational Materials, Institute for Computational Engineering and Sciences, University of Texas, Austin, Texas 78712, USA
²Department of Computer Science & Engineering, University of Minnesota, Minneapolis, MN 55455, USA
³Departamento de Física de la Materia Condensada, Facultad de Física, Universidad de Santiago de Compostela, E-15782 Santiago de Compostela, Spain
⁴Department of Computer Science & Engineering, University of Minnesota, Minneapolis, Minnesota 55455, USA
⁵Departments of Physics and Chemical Engineering, University of Texas, Austin, Texas 78712, USA

^*Present address: Department of Mathematics, Southern Methodist University, Dallas, Texas 75275, USA.

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Vol. 97, Iss. 14 — 6 October 2006

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