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 2.5 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 ~2.5eV. Earlier calculations correspond to different points or lines on this hypersurface.
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Ramamoorthy et al. (1996) studied this question.