Elastic and vibrational properties of group IV semiconductors in empirical potential modelling

We have developed an interatomic potential that with a single set of parameters is able to accurately describe at the same time the elastic, vibrational and thermodynamics properties of semiconductors. The simultaneous inclusion of radial and angular forces of the interacting atom pairs (short range) together with the influence of the broken crystal symmetry when the atomic arrangement is out of equilibrium (long range) results in correct predictions of all of the phonon dispersion spectrum and mode-Grüneisen parameters of silicon and germanium. The long range interactions are taken into account up to the second nearest neighbours, to correctly influence the elastic and vibrational properties, and therefore represent only a marginal computational cost compared to the full treatment of other proposed potentials. Results of molecular dynamics simulations are compared with those of ab initio calculations, showing that when our proposed potential is used to perform the initial stages of the structural relaxation, a significant reduction of the computational time needed during the geometry optimization of density functional theory simulations is observed. (paper)