Phys. Rev. B 50, 7439–7442 (1994)Identification of the migration path of interstitial carbon in siliconReceived 5 May 1994; published in the issue dated 15 September 1994 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 sp2 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 C2 symmetry. © 1994 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevB.50.7439
DOI:
10.1103/PhysRevB.50.7439
PACS:
71.55.-i, 61.72.Ji, 66.30.Jt
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