Calculation of Phonons on the Cu(100) Surface by the Embedded-Atom Method

Abstract

We present calculations, based on the embedded-atom method of phonon energies and polarizations on the clean Cu(100) surface. The atomic relaxations and the dynamical matrix are obtained, without fitting to surface properties, in one consistent calculation which is no more computationally demanding then pair potentials. Excellent agreement with experiment is obtained. We find that the force constants are qualitatively different from those obtained by fitting to two-body central-potential models, reflecting the many-body nature of the method and suggesting that fits based on central-potential models may be misleading.