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Large-Scale Simulations for Understanding Surface Optical Spectra

In: High Performance Computing in Science and Engineering’ 05

Author

Listed:
  • W. G. Schmidt

    (Computational Materials Science Group Friedrich-Schiller-Universität)

  • A. Hermann

    (Computational Materials Science Group Friedrich-Schiller-Universität)

  • F. Fuchs

    (Computational Materials Science Group Friedrich-Schiller-Universität)

  • M. Preuss

    (Computational Materials Science Group Friedrich-Schiller-Universität)

Abstract

Summary Surface optical spectroscopies are non-destructive and capable of operation within a wide range of environments. Their potential for materials characterization can only be exploited fully, however, when the physical mechanisms giving rising to optical features are well understood. Here we use large-scale numerical simulations to investigate two highly relevant and at the same time prototypical cases from first principles: (i) the origin of the optical anisotropy oscillations accompanying the thermal oxidation of Si(001) and (ii) the modification of the Si(001) surface optical response upon adsorption of 9,10-phenanthrenequinone. It is demonstrated to what extent strain, molecular transitions and adsorption-modified Si bulk wave functions contribute to the surface optical anisotropy.

Suggested Citation

  • W. G. Schmidt & A. Hermann & F. Fuchs & M. Preuss, 2006. "Large-Scale Simulations for Understanding Surface Optical Spectra," Springer Books, in: Wolfgang E. Nagel & Michael Resch & Willi Jäger (ed.), High Performance Computing in Science and Engineering’ 05, pages 73-84, Springer.
    • Handle: RePEc:spr:sprchp:978-3-540-29064-3_6
    DOI: 10.1007/3-540-29064-8_6
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