Eur. Phys. J. D 25, 261-270 (2003)
https://doi.org/10.1140/epjd/e2003-00209-3

Density functional simulation of small Fe nanoparticles

¹ Gerhard Mercator University Duisburg, Theoretical Low-Temperature Physics, 47048 Duisburg, Germany
² Departamento de Física de la Materia Condensada, Universidad Autónoma de Madrid, 28049 Madrid, Spain

Corresponding authors: ^a postnik@thp.uni-duisburg.de - ^b entel@thp.uni-duisburg.de - ^c jose.soler@uam.es

Received: 7 October 2002
Revised: 27 February 2003
Published online: 22 July 2003

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.