Prediction of new sp3 silicon and germanium allotropes from the topology-based multiscale method

Abstract

This article continues our recent publication [I.A. Baburin and D.M. Proserpio and V.A. Saleev and A.V. Shipilova, Phys. Chem. Chem. Phys.17, 1332 (2015)] where we have presented a comprehensive computational study of sp3 carbon allotropes based on the topologies proposed for zeolites. Here we predict six new silicon and six new germanium allotropes which have the same space group symmetries and topologies as those predicted earlier for the carbon allotropes, and study their structural, elastic, vibrational, electronic and optical properties.