Embedded atom calculations of the Cu (001), (111), and (110) surface phonon spectra

The results of embedded-atom method (EAM) calculations of the phonon energies, polarizations, and interatomic-force-constant tensors of the clean Cu (001), (111), and (110) surfaces are presented. Using embedded-atom parameters fit to bulk properties, we find that the EAM provides an accurate and detailed description of the Cu surface lattice dynamics. In particular, our results suggest that the avoided crossing of surface modes is an important part of the phonon spectra of all three surfaces. We also find that the force-constant modifications on all three surfaces are modest, ranging from about a 10-15% softening (stiffening) of the nearest-neighbor intralayer (interlayer) force-constants. © 1990.