Empirical tight-binding force model for molecular-dynamics simulation of Si.

Abstract

A scheme of molecular-dynamics simulation using the empirical tight-binding force model is proposed. The scheme allows the interatomic interactions involved in the molecular dynamics to be determined by first-principles total-energy and electronic-structure calculations without resorting to fitting experimental data. For a first application of the scheme we show that a very simple nearest-neighbor two-center empirical tight-binding force model is able to stabilize the diamond structure of Si within a reasonable temperature range. We also show that the scheme makes possible the quantitative calculation of the temperature dependence of various anharmonic effects such as lattice thermal expansion, temperature-dependent phonon linewidths, and phonon frequency shifts.