Atomistic study of bulk properties and point defects in Ge

Different parametrizations for the Stillinger-Weber potential are used to determine the elastic properties and the melting point of Ge as well as the stability, the structure and the energetics of potential vacancy and self-interstitial configurations. The results are compared with literature data obtained from experiments and by tight-binding and density-functional theory calculations. Furthermore, the vacancy and self-interstitial migration is investigated for temperatures between 600 and 1200 K. The defect diffusivity, the self-diffusion coefficient per defect and the corresponding effective migration barriers are determined. These results are compared with experimental data on self-diffusion in Ge.