Ab initio calculations of surface phonons of the hydrogen-terminated Si(110)-(1 × 1) surface

Abstract

A first-principles study, using a linear-response approach based on the pseudopotential method and the generalised gradient approximation, has been made to examine the phonon spectrum of the hydrogen-terminated Si(110)-(1 × 1) surface. The calculated results compare very well with the results determined from a recent high-resolution electron-energy-loss spectroscopy measurement. In particular, the energy locations and polarization characteristics of the H-Si bond bending and H-Si stretching surface phonon modes have been determined and discussed in detail. The zone-centre splitting of the two H-Si stretching surface phonon modes is found to be 2.4 meV, which compares very well with the experimental value of 1.9 meV.