We studied the dynamical properties of Au using our previously developed tight-binding method. Phonon-dispersion and density-of-states curves at T=0 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.
@article{arxiv.cond-mat/0101168,
title = {Dynamical properties of Au from tight-binding molecular-dynamics simulations},
author = {F. Kirchhoff and M. J. Mehl and N. I. Papanicolaou and D. A. Papaconstantopoulos and F. S. Khan},
journal= {arXiv preprint arXiv:cond-mat/0101168},
year = {2007}
}
Comments
7 pages, 9 encapsulated Postscript figures, submitted to Physical Review B