Coupled-barrier diffusion: the case of oxygen in silicon

Details Coupled-barrier diffusion: the case of oxygen in silicon Coupled-barrier diffusion: the case of oxygen in silicon

1995-11-23

arxiv.org/abs/cond-mat/9511110v1

Physics

Condensed Matter

4 Figures available upon request. Accepted for publication in Phys. Rev. Lett

Scientific paper

10.1103/PhysRevLett.76.267

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 $\sim 2.5 $ eV. Earlier calculations correspond to different points or lines on this hypersurface.

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