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Density functional simulation of small Fe nanoparticles

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Abstract.

We calculate from first principles the electronic structure, relaxation and magnetic moments of small Fe particles, by applying the numerical local orbitals method in combination with norm-conserving pseudopotentials. The accuracy of the method in describing elastic properties and magnetic phase diagrams is tested by comparing benchmark results for different phases of crystalline iron to those obtained by an all-electron method. Our calculations for the bipyramidal Fe5 cluster confirm previous plane-wave results that predicted a non-collinear magnetic structure. For larger bcc-related (Fe35, Fe59) and fcc-related (Fe38, Fe43, Fe55, Fe62) particles, a larger inward relaxation of outer shells has been found in all cases, accompanied by an increase of local magnetic moments on the surface to beyond 3 \(\mu_{\scriptstyle{B}}\).

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Authors and Affiliations

  1. Theoretical Low-Temperature Physics, Gerhard Mercator University Duisburg, 47048, Duisburg, Germany

    A. V. Postnikov & P. Entel

  2. Departamento de Física de la Materia Condensada, Universidad Autónoma de Madrid, 28049, Madrid, Spain

    J. M. Soler

Authors
  1. A. V. Postnikov
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  2. P. Entel
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  3. J. M. Soler
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Corresponding author

Correspondence to A. V. Postnikov.

Additional information

Received: 27 February 2003, Published online: 22 July 2003

PACS:

36.40.Cg Electronic and magnetic properties of clusters - 75.50.Bb Fe and its alloys - 71.15.-m Methods of electronic structure calculations

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Postnikov, A.V., Entel, P. & Soler, J.M. Density functional simulation of small Fe nanoparticles. Eur. Phys. J. D 25, 261–270 (2003). https://doi.org/10.1140/epjd/e2003-00209-3

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  • DOI: https://doi.org/10.1140/epjd/e2003-00209-3

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