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

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High Performance Computing in Science and Engineering '10

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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.

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Author information

Authors and Affiliations

  1. Lehrstuhl für Theoretische Physik, Universität Paderborn, 33095, Paderborn, Germany

    W. G. Schmidt, S. Wippermann, E. Rauls, U. Gerstmann, S. Sanna, C. Thierfelder, M. Landmann & L. S. dos Santos

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  1. W. G. Schmidt
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  2. S. Wippermann
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  3. E. Rauls
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  4. U. Gerstmann
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  5. S. Sanna
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  6. C. Thierfelder
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  7. M. Landmann
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  8. L. S. dos Santos
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Editor information

Editors and Affiliations

  1. Zentrum für Informationsdienste und, Hochleistungsrechnen (ZIH), TU Dresden, Dresden, 01062, Germany

    Wolfgang E. Nagel

  2. , Abt. Angewandte Mathematik, Universität Freiburg, Hermann-Herder-Str. 10, Freiburg, 79104, Germany

    Dietmar B. Kröner

  3. Stuttgart (HLRS), Universität Stuttgart, Höchstleistungsrechenzentrum, Nobelstraße 19, Stuttgart, 70569, Germany

    Michael M. Resch

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Schmidt, W.G. et al. (2011). Si(111)-In Nanowire Optical Response from Large-scale Ab Initio Calculations. In: Nagel, W., Kröner, D., Resch, M. (eds) High Performance Computing in Science and Engineering '10. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-15748-6_11

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