Density functional simulation of small Fe nanoparticles

Details Density functional simulation of small Fe nanoparticles Density functional simulation of small Fe nanoparticles

2001-09-28

arxiv.org/abs/cond-mat/0109540v2

Eur. Phys. J. D 25(3), p.261-270 (2003)

Physics

Condensed Matter

Materials Science

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

Scientific paper

10.1140/epjd/e2003-00209-3

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.

Affiliated with

Also associated with

No associations

Rating

Density functional simulation of small Fe nanoparticles does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Density functional simulation of small Fe nanoparticles, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Density functional simulation of small Fe nanoparticles will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-155080