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

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dc.creatorKirchhoff, F.
dc.creatorMehl, M. J.
dc.creatorPapanicolaou, N. I.
dc.creatorPapaconstantopoulos, D. A.
dc.creatorKhan, F. S.
dc.date2001-01-11
dc.date.accessioned2026-07-07T02:40:01Z
dc.date.available2026-07-07T02:40:01Z
dc.descriptionWe 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.
dc.description7 pages, 9 encapsulated Postscript figures, submitted to Physical Review B
dc.identifierhttps://arxiv.org/abs/cond-mat/0101168
dc.identifierhttp://arxiv.org/abs/cond-mat/0101168
dc.identifierPhys. Rev. B 63, 195101 (2001)
dc.identifierdoi:10.1103/PhysRevB.63.195101
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/17245
dc.subjectMaterials Science
dc.titleDynamical properties of Au from tight-binding molecular-dynamics simulations
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