Phonons on fcc (100), (110), and (111) surfaces using Lennard-Jones potentials: I. Comparison between molecular dynamics simulations and slab technique calculations

摘要: Abstract The surface phonon dispersion curves have been calculated for fcc (100), (110), and (111) surfaces using molecular dynamics (MD) simulations Lennard-Jones pair potentials. In the low-temperature limit these MD compared to results from slab-technique lattice calculations of type pioneered by Allen, Alldredge de Wette. We compare between two methods as a prelude studies at elevated temperatures. At temperatures where dynamical behavior is well described within harmonic approximation, techniques should provide equal descriptions spectral densities frequencies. this paper we demonstrate agreement.