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

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

2001-01-11

arxiv.org/abs/cond-mat/0101168v1

Phys. Rev. B 63, 195101 (2001)

Physics

Condensed Matter

Materials Science

7 pages, 9 encapsulated Postscript figures, submitted to Physical Review B

Scientific paper

10.1103/PhysRevB.63.195101

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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