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Dynamical properties of the Si(553)-Au nanowire system

In: High Performance Computing in Science and Engineering '21

Author

Listed:
  • Mike N. Pionteck

    (Justus-Liebig-Universität Gießen, Institut für Theoretische Physik)

  • Felix Bernhardt

    (Justus-Liebig-Universität Gießen, Institut für Theoretische Physik)

  • Johannes Bilk

    (Justus-Liebig-Universität Gießen, Institut für Theoretische Physik)

  • Christof Dues

    (Justus-Liebig-Universität Gießen, Institut für Theoretische Physik and Center for Materials Research (LaMa))

  • Kevin Eberheim

    (Justus-Liebig-Universität Gießen, Institut für Theoretische Physik)

  • Christa Fink

    (Justus-Liebig-Universität Gießen, Institut für Theoretische Physik)

  • Kris Holtgrewe

    (Justus-Liebig-Universität Gießen, Institut für Theoretische Physik and Center for Materials Research (LaMa))

  • Niklas Jöckel

    (Justus-Liebig-Universität Gießen, Institut für Theoretische Physik)

  • Brendan Muscutt

    (Justus-Liebig-Universität Gießen, Institut für Theoretische Physik)

  • Florian A. Pfeiffer

    (Justus-Liebig-Universität Gießen, Institut für Theoretische Physik)

  • Ferdinand Ziese

    (Justus-Liebig-Universität Gießen, Institut für Theoretische Physik and Center for Materials Research (LaMa))

  • Simone Sanna

    (Justus-Liebig-Universität Gießen, Institut für Theoretische Physik and Center for Materials Research (LaMa))

Abstract

The lattice dynamics of the Si(553)-Au surface is modeled from first principles according to different structural models. A multitude of surface-localized phonon modes is predicted. As a general rule, low-energy modes are associated to vibrations within the Au chain, while high-energy modes are mostly localized at the Si step edge. The presence of model specific displacement patterns allows to identify the structural models compatible with the measured spectra at low and at room temperature. Our atomistic models within density functional theory allow to assign spectroscopic signatures available from the literature to displacement patterns, and to explain the activity of nominally Raman silent modes.

Suggested Citation

  • Mike N. Pionteck & Felix Bernhardt & Johannes Bilk & Christof Dues & Kevin Eberheim & Christa Fink & Kris Holtgrewe & Niklas Jöckel & Brendan Muscutt & Florian A. Pfeiffer & Ferdinand Ziese & Simone S, 2023. "Dynamical properties of the Si(553)-Au nanowire system," Springer Books, in: Wolfgang E. Nagel & Dietmar H. Kröner & Michael M. Resch (ed.), High Performance Computing in Science and Engineering '21, pages 97-111, Springer.
    • Handle: RePEc:spr:sprchp:978-3-031-17937-2_6
    DOI: 10.1007/978-3-031-17937-2_6
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