Comparative classical and ab initio Molecular Dynamics study of molten and glassy germanium dioxide

摘要: A Molecular Dynamics (MD) study of static and dynamic properties molten glassy germanium dioxide is presented. The interactions between the atoms are modelled by classical pair potential proposed Oeffner Elliott (OE) [Oeffner R D S 1998, Phys. Rev. B, 58, 14791]. We compare our results to experiments previous simulations. In addition, an ab initio method, so-called Car-Parrinello (CPMD), applied check accuracy structural properties, as obtained MD simulations with OE potential. As in a similar for SiO2, structure predicted CPMD only slightly softer than that resulting from MD. contrast earlier simulations, both very good agreement pertinent experimental data. also used relaxation dynamics. previously found high temperatures dynamics GeO2 compatible description terms mode coupling theory.