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Si(111)-In Nanowire Optical Response from Large-scale Ab Initio Calculations

In: High Performance Computing in Science and Engineering '10

Author

Listed:
  • W. G. Schmidt

    (Universität Paderborn, Lehrstuhl für Theoretische Physik)

  • S. Wippermann

    (Universität Paderborn, Lehrstuhl für Theoretische Physik)

  • E. Rauls

    (Universität Paderborn, Lehrstuhl für Theoretische Physik)

  • U. Gerstmann

    (Universität Paderborn, Lehrstuhl für Theoretische Physik)

  • S. Sanna

    (Universität Paderborn, Lehrstuhl für Theoretische Physik)

  • C. Thierfelder

    (Universität Paderborn, Lehrstuhl für Theoretische Physik)

  • M. Landmann

    (Universität Paderborn, Lehrstuhl für Theoretische Physik)

  • L. S. dos Santos

    (Universität Paderborn, Lehrstuhl für Theoretische Physik)

Abstract

The anisotropic optical response of Si(111)-(4×1)/(8×2)-In in the mid-infrared, where significant changes in the band structure between competing models of this important quasi-1D system are expected, has been calculated from first principles. Two characteristic peaks are calculated for the hexagon model of the (8×2) structure, but not for the trimer model. The comparison with recent infrared reflection anisotropy spectroscopy (RAS) data—showing the replacement of the anisotropic Drude tail of the (4×1) phase by two peaks at 0.50 eV and 0.72 eV—gives strong evidence for the hexagon model. Our calculations thus settle decades of intense debate about the ground-state geometry of this important prototype for quasi one-dimensional electronic systems.

Suggested Citation

  • W. G. Schmidt & S. Wippermann & E. Rauls & U. Gerstmann & S. Sanna & C. Thierfelder & M. Landmann & L. S. dos Santos, 2011. "Si(111)-In Nanowire Optical Response from Large-scale Ab Initio Calculations," Springer Books, in: Wolfgang E. Nagel & Dietmar B. Kröner & Michael M. Resch (ed.), High Performance Computing in Science and Engineering '10, pages 149-158, Springer.
    • Handle: RePEc:spr:sprchp:978-3-642-15748-6_11
    DOI: 10.1007/978-3-642-15748-6_11
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