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O: Fachverband Oberflächenphysik

O 36: Poster Session II (Metals; Nanostructures at surfaces; Surface or interface magnetism; Spin-Orbit Interaction at Surfaces; Electron and spin dynamics; Surface dynamics; Methods; Theory and computation of electronic structure)

O 36.127: Poster

Dienstag, 15. März 2011, 18:30–22:00, P4

Energetics and metastability of the silicon vacancy in cubic SiC — Fabien Bruneval and •Guido Roma — CEA-Service de Recherches de Métallurgie Physique, Saclay, France

The silicon vacancy is a prominent intrinsic defect of cubic SiC (3C-SiC) to which much effort has been devoted so far, experimentally and theoretically. We calculate its properties using the state-of-art GW approximation that does not suffer from the band gap problem. The obtained formation and transition energies deviate significantly from the usual density functional theory evaluations and now compare favorably with experiment. A new assignment for the main line of photoluminescence is then proposed. We further perform GW calculations for the saddle point of reaction paths. The resulting barrier energies explain the thermal annealing experiments thanks to an original mechanism mediated by a minority charge configuration.