1ST PRINCIPLES SURFACE PHONON CALCULATIONS

Advances in computer speeds and computational techniques have enabled us to calculate total energies and forces at crystalline surfaces with a high degree of accuracy from first principles self-consistent calculations. These techniques have been used to study the geometries and surface force constants on the low-indexed faces of Al, Na, Ag, Cu and the (1 x 2) reconstructed (missing-row) Au(110) surface. The results provide detailed information on the frequencies and polarizations of surface phonon modes and resonances which can be used in the interpretation of experimental data.