SURFACE PHONONS AND DIPOLE ACTIVITY OF SI(111)2X1 FROM ABINITIO CALCULATIONS

We present a first-principles linear-response study of the phonon spectrum and dipole activity of the Si(111)2 x 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 approximately 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