Large-scale Simulations for understanding surface optical spectra

WG Schmidt*, A Hermann, F Fuchs, N Preuss

*Corresponding author for this work

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

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.

Original languageEnglish
Title of host publicationHIGH PERFORMANCE COMPUTING IN SCIENCE AND ENGINEERING '05
EditorsWE Nagel, W Jager, M Resch
Place of PublicationBERLIN
PublisherSpringer-Verlag Berlin Heidelberg
Pages73-84
Number of pages12
ISBN (Print)3-540-28377-3
Publication statusPublished - 2006
Event8th Workshop on High Performance Computing in Science and Engineering - Stuttgart, Germany
Duration: 13 Oct 200514 Oct 2005

Conference

Conference8th Workshop on High Performance Computing in Science and Engineering
CountryGermany
Period13/10/0514/10/05

Keywords

  • AUGMENTED-WAVE METHOD
  • BY-LAYER OXIDATION
  • ANISOTROPY
  • SI(001)
  • 1ST-PRINCIPLES
  • GROWTH

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