Consequences of zero-point motion to the radial distribution function of amorphous silicon

While there have been many studies based on models of amorphous silicon, there have been surprisingly few (perhaps only one) that have seriously addressed the radial distribution function at low temperature. Our work is based in part on the so-called NRL tight binding method using parameters for silicon determined by Bernstein et al. As we have recently shown in the case of 216-atom models, upon including zero-point motion good agreement is obtained with very accurate low temperature x-ray diffraction measurements by Laaziri et al of the radial distribution function, although, as also found by Herrero who used the Stillinger–Weber potential, a slight asymmetry of the first peak in the RDF is predicted and this asymmetry has not been observed experimentally. Upon use of an estimate of zero-point broadening from our previous work we show here that 1000-atom models lead to good agreement with experiment for the RDF. Perhaps fortuitously, we obtain models that agree with the experimentally determined second peak in the RDF for both annealed and unannealed samples: our tight binding relaxed models based on topologies derived from the Wooten–Winer–Weaire method and the Barkema–Mousseau method yield unannealed-sample results, whereas our tight binding relaxed model based on an MD quench of the liquid using the semi-empirical interatomic potential, EDIP, of Kaxiras and coworkers yield the annealed-sample results. Finally, the significant effect of zero-point motion on the first peak in the radial distribution that we obtain in the case of amorphous silicon could also have implications for other amorphous materials, e.g. SiO2.