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Nanomagnetism in Transition Metal Doped Si Nanocrystals

In: High Performance Computing in Science and Engineering, Garching/Munich 2009

Author

Listed:
  • Christian Panse

    (Friedrich-Schiller-Universität Jena, Institut für Festkörpertheorie und -optik)

  • Roman Leitsmann

    (GWT-TUD GmbH, Abteilung Material Calculations)

  • Friedhelm Bechstedt

    (Friedrich-Schiller-Universität Jena, Institut für Festkörpertheorie und -optik)

Abstract

We study the influence of transition-metal doping on silicon nanocrystals by means of ab-initio first-principles calculations and a supercell approach. As transition-metals Manganese and Iron are investigated on either substitutional or interstitial doping sites. For description of the localized d-levels we use the GGA+U approach with an Hubbard-like Coulomb repulsion of about 3 eV. We focus on the energetic stability of the different doping sites and on electronic and magnetic properties of the most stable configurations. We found multiple energy-minima for the doping site right beneath the surface, induced by some deformation processes. In addition, a self-purification effect, which hampers an incorporation of transition-metal atoms in small nanocrystals, is observed.

Suggested Citation

  • Christian Panse & Roman Leitsmann & Friedhelm Bechstedt, 2010. "Nanomagnetism in Transition Metal Doped Si Nanocrystals," Springer Books, in: Siegfried Wagner & Matthias Steinmetz & Arndt Bode & Markus Michael Müller (ed.), High Performance Computing in Science and Engineering, Garching/Munich 2009, pages 541-552, Springer.
    • Handle: RePEc:spr:sprchp:978-3-642-13872-0_45
    DOI: 10.1007/978-3-642-13872-0_45
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