The structure of molten germanium from ab initio pseudopotential-based pair potentials

We used for the first time the ab initio pseudopotential of Bachelet, Hamann and Schluter to study the anomalous ionic structure of liquid germanium near the melting point. With an interionic pair potential built within the linear response theory, we perform molecular dynamics simulations to calculate the structure factor and the pair correlation function. We observed that it is necessary to take account of the non-local nature of the model pseudopotential to obtain a good agreement with the experimental data. (c) 2007 Elsevier B.V. All rights reserved.