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First-Principles Simulations of Atomic Structure and Magnetism in Fe Nanoparticles

Published online by Cambridge University Press:  17 March 2011

A. V. Postnikov ,
P. Entel  and
José M. Soler
A. V. Postnikov
Affiliation:
Theoretical Low-Temperature Physics, FB10, Gerhard Mercator University Duisburg, D-47048 Duisburg, Germany
P. Entel
Affiliation:
Theoretical Low-Temperature Physics, FB10, Gerhard Mercator University Duisburg, D-47048 Duisburg, Germany
José M. Soler
Affiliation:
Department of Physics, University of Illinois, Urbana, Illinois 61801, USA and Departamento de Física de la Materia Condensada, Universidad Autónoma de Madrid, E-28049 Madrid, Spain
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Abstract

The properties of small clusters Fe3 and Fe5, in which the non-collinearity of magnetic density is expected to be important, and of larger nanoparticles (consisting of up to 62 atoms) are studied from first principles making use of density functional theory, norm-conserving pseudopotential and numerical local orbitals method, as implemented in the SIESTA code. We concentrate on the interplay of lattice relaxation, mostly pronounced near the surface of particles, and the particles' magnetic characteristics. Previously obtained theoretical findings of enhanced magnetic moments in outer shells of nanoparticles are confirmed. These results are refined by taking structure relaxation into account and by considering more representative bcc- and fcc-related particles; moreover, we allowed antiferromagnetic ordering along with ferromagnetic one.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 704: Symposium W – Nanoparticulate Materials , 2001 , W8.9.1
Copyright
Copyright © Materials Research Society 2002

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