Ab initio molecular dynamics calculations of threshold displacement energies in silicon carbide

摘要

Using first-principles molecular dynamics simulations, we have determined the threshold displacement energies and the associated created defects in cubic silicon carbide. We found rather anisotropic values, with an average of 19 eV (38 eV) for the C sublattice (Si sublattice), respectively. Those are close to the experimental consensus, and relaxed configurations are in good agreement with recent works on the stability of point defects in silicon carbide. We carefully investigated the limits of our approach. Our paper shows that displacement energies and associated Frenkel pairs could be determined with first-principles accuracy in silicon carbide, and suggests that it may be also the case for other covalent materials.