Magnetism of ultrathin nanowires: Ab initio study

Daniel Spisak, Juergen Hafner

    Veröffentlichungen: Beitrag in BuchBeitrag in Konferenzband


    The results of ab initio calculations within density-functional theory are presented for ultrathin wires composed of fifth and sixth row elements. At first free-standing wires are examined and then, similar to experimental conditions, wires are placed along the step ledges of vicinal silver surfaces. Free-standing wires show mostly a weak tendency towards magnetism at the calculated equilibrium bond lengths. The largest magnetic moments are found for wires with an antiferromagnetic ground state. Unexpectedly, a faint magnetism is predicted also for Pd and the simple metals In and Tl. The epitaxial constraint imposed by the silver substrate induces an increased intrawire bond length favoring magnetic ordering whereas hybridization effects work against magnetism. We find that on Ag substrate most elements tend to antiferromagnetism. The possible growth modes of wires, a row-by-row growth and island formation are discussed. Π2004 Elsevier B.V. All rights reserved.
    TitelTheory, modeling and simulation of materials for advanced technologies
    UntertitelProceedings of the International Conference on Materials for Advanced Technologies (ICMAT 2003) and IUMRS International Conference in Asia (IUMRS-ICA 2003); 7-12 December 2003 • Singapore
    Redakteure*innenY.P. Feng
    ErscheinungsortAmsterdam [u.a.]
    Herausgeber (Verlag)Elsevier
    PublikationsstatusVeröffentlicht - 2004


    ReiheComputational Materials Science

    ÖFOS 2012

    • 1030 Physik, Astronomie