We studied the dynamical properties of Au using our previously developed tight-binding method. Phonon-dispersion and density-of-states curves at $T=0\mathrm{}$ K were determined by computing the dynamical matrix using a supercell approach. In addition, we performed molecular-dynamics simulations at various temperatures to obtain the temperature dependence of the lattice constant and of the atomic mean-square displacement, as well as the phonon density-of-states and phonon-dispersion curves at finite temperature. We further tested the transferability of the model to different atomic environments by simulating liquid gold. Whenever possible, we compared these results to experimental values.

• Received 22 December 1999

DOI:https://doi.org/10.1103/PhysRevB.63.195101