Publication detail
Ab initio density functional calculations of ferromagnetism in low-dimensional nanostructures: From nanowires to nanorods
ZELENÝ, M. ŠOB, M. HAFNER, J.
English title
Ab initio density functional calculations of ferromagnetism in low-dimensional nanostructures: From nanowires to nanorods
Type
journal article - other
Language
en
Original abstract
We present ab initio spin-density functional calculations of the electronic and magnetic properties of Fe and Ni nanostructures with a geometry varying between a straight linear wire and a three-dimensional nanorod. With decreasing tension along the axis of the nanostructure we find a series of transitions first from dimerized to periodic and zigzag wires, then to a planar triangular stripe, and further to a nanorod consisting of a periodic stacking of triangular antiprims. In all nanostructures atoms are in a high-moment state, with magnetic moments of about 3.1 mu_B for Fe and about 1 mu_B for Ni. A transition to a low-spin or nonmagnetic state is initiated at a fixed critical value of the interatomic distance, independent of dimension and coordination number. The analysis of the electronic structure shows that already for the one-dimensional nanostructures the ratio between exchange splitting and magnetic moment is close to the universal value I=delta/M ~ 1 eV/mu_B established for bulk itinerant magnets.
English abstract
We present ab initio spin-density functional calculations of the electronic and magnetic properties of Fe and Ni nanostructures with a geometry varying between a straight linear wire and a three-dimensional nanorod. With decreasing tension along the axis of the nanostructure we find a series of transitions first from dimerized to periodic and zigzag wires, then to a planar triangular stripe, and further to a nanorod consisting of a periodic stacking of triangular antiprims. In all nanostructures atoms are in a high-moment state, with magnetic moments of about 3.1 mu_B for Fe and about 1 mu_B for Ni. A transition to a low-spin or nonmagnetic state is initiated at a fixed critical value of the interatomic distance, independent of dimension and coordination number. The analysis of the electronic structure shows that already for the one-dimensional nanostructures the ratio between exchange splitting and magnetic moment is close to the universal value I=delta/M ~ 1 eV/mu_B established for bulk itinerant magnets.
Released
16.04.2009
ISSN
1098-0121
Volume
79
Number
13
Pages count
10
BIBTEX
@article{BUT102786,
author="Martin {Zelený} and Mojmír {Šob} and Jürgen {Hafner},
title="Ab initio density functional calculations of ferromagnetism in low-dimensional nanostructures: From nanowires to nanorods",
year="2009",
volume="79",
number="13",
month="April",
issn="1098-0121"
}