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Physical Review B
Paper

Surface phonons and dipole activity of Si(111)2×1 from ab initio calculations

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Abstract

We present a first-principles linear-response study of the phonon spectrum and dipole activity of the Si(111)2×1 surface. Our results are in good agreement with the experimental He-scattering results for the acoustic modes, as well as the electron-energy-loss data for the optical modes. We clarify a current controversy on the assignment of the electron-energy-loss peak at 56 meV. We find that the dominant contribution to the loss peak is anisotropic and arises from a longitudinal-optical vibration of the surface chains. However, a small but non-negligible isotropic contribution comes from subsurface modes polarized perpendicular to the surface. © 1991 The American Physical Society.

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Publication

Physical Review B

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