Abstract
We have performed ab initio total-energy calculations of ground-state properties and migration paths of interstitial carbon in silicon. The ground state involves threefold-coordinated carbon and silicon atoms and its geometry suggests primarily p and sp bonding for carbon, rather than one would naively expect. Examination of possible migration paths reveals that only three correspond to small ‘‘jumps’’ involving a single ‘‘bond breaking.’’ Of these, we predict that only one has a barrier of considerably lower energy (∼0.5 eV) and involves an intermediate ‘‘saddle-point’’ configuration of symmetry.
- Received 5 May 1994
DOI:https://doi.org/10.1103/PhysRevB.50.7439
©1994 American Physical Society