Abstract
We have used density functional theory to study the electronic and structural properties and density functional perturbation theory to study the vibronic properties of the dihydride-terminated Si(001) surface. A theoretical treatment of the electronic and structural properties of this particular system by first principles methods is possible on conventional workstations. Corresponding results have been published in the last years. The ab-initio calculation of surface phonons within a reasonable time is not possible on conventional workstations but calls for the use of more sophisticated parallel architectures like the IBM RS/6000 SP/256 at the Scientific Supercomputing Center Karlsruhe or the CRAY T3E-900/512 at the High-Performance Computing Center Stuttgart.
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Freking, U., Mazur, A., Pollmann, J. (2002). Structural and Vibronic Properties of the Dihydride-terminated Si(OOl) Surface. In: Krause, E., Jäger, W. (eds) High Performance Computing in Science and Engineering ’01. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-56034-7_18
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DOI: https://doi.org/10.1007/978-3-642-56034-7_18
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