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

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

2007-09-11

arxiv.org/abs/0709.1605v1

Physical Review B 72, 16 (2005) 161202R

Physics

Condensed Matter

Materials Science

Scientific paper

10.1103/PhysRevB.72.161202

Using first principles molecular dynamics simulations, we have determined the threshold displacement energies and the associated created defects in cubic silicon carbide. Contrary to previous studies using classical molecular dynamics, we found values close to the experimental consensus, and also created defects in good agreement with recent works on interstitials stability in silicon carbide. We carefully investigated the limits of this approach. Our work shows that it is possible to calculate displacement energies with first principles accuracy in silicon carbide, and suggests that it may be also the case for other covalent materials.

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