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Dynamical properties of Au from tight-binding molecular-dynamics simulations

F. Kirchhoff·M. J. Mehl·N. I. Papanicolaou·D. A. Papaconstantopoulos·F. S. Khan
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Abstract

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.

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F. Kirchhoff, M. J. Mehl, N. I. Papanicolaou, D. A. Papaconstantopoulos, F. S. Khan. 2001-01-11. Dynamical properties of Au from tight-binding molecular-dynamics simulations. https://doi.org/10.1103/physrevb.63.195101

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