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
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
.
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
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2003
