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Vibronic studies of adsorbate-covered semiconductor surfaces with the help of HPC

In: High Performance Computing in Science and Engineering ’99

Author

Listed:
  • Ulrich Freking

    (Westfälische Wilhelms-Universität Münster, Institut für Theoretische Physik II)

  • Albert Mazur

    (Westfälische Wilhelms-Universität Münster, Institut für Theoretische Physik II)

  • Johannes Pollmann

    (Westfälische Wilhelms-Universität Münster, Institut für Theoretische Physik II)

Abstract

The technologically relevant adsorbate systems S:Ge(001)-(1 x 1) and Se:Ge(001)-(1 x 1) are prototypes for the passivation of semiconductor surfaces. Over the last years, their electronic and structural properties have been studied by ab-initio methods in detail, while the description of vibronic properties was limited to semi-empirical methods. The use of high performance computing (HPC) allows for the first time the calculation of surface phonons for these particular systems from first principles within a reasonable time, for example with the help of density functional perturbation theory. This theory, its implementation on a parallel computer and results concerning the vibronic properties of the above-mentioned surfaces are presented in this article.

Suggested Citation

  • Ulrich Freking & Albert Mazur & Johannes Pollmann, 2000. "Vibronic studies of adsorbate-covered semiconductor surfaces with the help of HPC," Springer Books, in: Egon Krause & Willi Jäger (ed.), High Performance Computing in Science and Engineering ’99, pages 149-162, Springer.
    • Handle: RePEc:spr:sprchp:978-3-642-59686-5_13
    DOI: 10.1007/978-3-642-59686-5_13
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