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Phonons at hydrogen-terminated Si and diamond surfaces

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Part of the Advances in Solid State Physics book series (ASSP, volume 36)

Abstract

A simple and intuitive picture of surface dynamical properties of hydrogen-terminated Si and diamond surfaces is presented on the basis of theoretical results obtained within a semi-empirical total energy approach. Surface phonons are calculated from the dynamical matrix of structure-optimized slab configurations for which atomic force constants are calculated in real space. We analyse the surface phonon modes for H:Si(111)−(1×1), H:C(111)−(1×1), and D:Si(111)−(1×1), as well as, for H:C(001)−(2×1) monohydride and 2H:C(001)−(1×1) dihydride with respect to their physical origin, their spatial localisation and polarisation properties. The theoretical results are found to be in excellent agreement with Helium atom scattering and high-resolution electron energy-loss spectroscopy data.

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Copyright information

© Friedr. Vieweg & Sohn Verlagsgesellschaft mbH 1997

Authors and Affiliations

  1. 1.Institut für Theoretische Physik II-FestkörperphysikUniversität MünsterMünsterGermany

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