Electronic structure of isolated aluminum point defects and associated trigonal pairs and clusters in Si.

Abstract

We use the self-consistent linear-muffin-tin-orbital method in the atomic-sphere approximation for the calculation of the electronic structure, total energies, and hyperfine fields for isolated Al point defects and for trigonal Al defect pairs in silicon. Many-body effects are treated in the local-density approximation of density-functional theory and the band gap appropriate for Si is obtained using the scissors-operator technique