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

Ulrich Freking, Albert Mazur and Johannes Pollmann
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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

A chapter in High Performance Computing in Science and Engineering ’99, 2000, pp 149-162 from Springer

Abstract: 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.

Keywords: Local Density Approximation; Message Passing Interface; High Performance Computing; Semiconductor Surface; Dynamical Matrix (search for similar items in EconPapers)
Date: 2000
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Persistent link: https://EconPapers.repec.org/RePEc:spr:sprchp:978-3-642-59686-5_13

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DOI: 10.1007/978-3-642-59686-5_13

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