Role of Co in enhancing the magnetism of small Fe clusters

Giannis Mpourmpakis, George E. Froudakis, Antonis N. Andriotis, and Madhu Menon

Phys. Rev. B 72, 104417 – Published 9 September 2005

Abstract

Using ab initio calculations, we study the magnetic features of the ${Fe}_{m} {Co}_{n}$ , $m + n ⩽ 6$ clusters and investigate the role of Co in enhancing the magnetism of the Fe grains. Our results show that the role of Co appears to be that of inducing structural changes in the grain which may lead to enhanced magnetic moments for the $Co − Fe$ clusters as a result of the rehybridization process and the following respecification of the effective band filling. Since the structural changes can efficiently be introduced by suitable templates, we point out that the anticipated role of Co in enhancing the magnetism of the Fe grains is not unique. This finding is in agreement with the recent experimental results.

Received 13 May 2005

DOI:https://doi.org/10.1103/PhysRevB.72.104417

Authors & Affiliations

Giannis Mpourmpakis^* and George E. Froudakis^†

Department of Chemistry, University of Crete, P.O. Box 1470, Heraklio, Crete, Greece 71409

Antonis N. Andriotis^‡

Institute of Electronic Structure and Laser, Foundation for Research and Technology-Hellas, P.O. Box 1527, 71110 Heraklion, Crete, Greece

Madhu Menon^§

Department of Physics and Astronomy, University of Kentucky, Lexington, Kentucky 40506-0055, USA and Center for Computational Sciences, University of Kentucky, Lexington, Kentucky 40506-0045, USA

^*Electronic address: gbourb@chemistry.uoc.gr
^†Electronic address: frudakis@chemistry.uoc.gr
^‡Electronic address: andriot@iesl.forth.gr
^§Electronic address: super250@pop.uky.edu

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Vol. 72, Iss. 10 — 1 September 2005

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covering condensed matter and materials physics