Copper-related defects in silicon

Copper-related defects in Si are studied at the ab initio Hartree-Fock leve l in clusters containing up to 100 Si atoms. The defects studied are inters titial and substitutional copper, as well as one through five Cu's trapped at an internal void modeled by the ring-hexavacancy. Configurations, electr onic structures, and binding energies are calculated. The origin of the ele ctrical activity of copper precipitates and trends are discussed. (C) 1999 Elsevier Science B.V. All rights reserved.