Coupled-barrier diffusion: the case of oxygen in silicon
Condensed Matter
2009-10-28 v1
Abstract
Oxygen migration in silicon corresponds to an apparently simple jump between neighboring bridge sites. Yet, extensive theoretical calculations have so far produced conflicting results and have failed to provide a satisfactory account of the observed eV activation energy. We report a comprehensive set of first-principles calculations that demonstrate that the seemingly simple oxygen jump is actually a complex process involving coupled barriers and can be properly described quantitatively in terms of an energy hypersurface with a ``saddle ridge'' and an activation energy of eV. Earlier calculations correspond to different points or lines on this hypersurface.
Keywords
Cite
@article{arxiv.cond-mat/9511110,
title = {Coupled-barrier diffusion: the case of oxygen in silicon},
author = {Madhavan Ramamoorthy and Sokrates T. Pantelides},
journal= {arXiv preprint arXiv:cond-mat/9511110},
year = {2009}
}
Comments
4 Figures available upon request. Accepted for publication in Phys. Rev. Lett