Density functional simulation of small Fe nanoparticles

Abstract

We calculate from first principles the electronic structure, relaxation and magnetic moments in small Fe particles, 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 Fe_5 cluster qualitatively and quantitatively confirm previous plane-wave results that predicted a non-collinear magnetic structure. For larger bcc-related (Fe_35) and fcc-related (Fe_38, Fe_43, Fe_62) 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_B.

15 pages with 6 embedded postscript figures, updated version, submitted to Eur.Phys.J.D

References in corpus (2)

• The SIESTA method for ab initio order-N materials simulation
• Efficient index handling of multidimensional periodic boundary conditions

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