Abstract
The electronic structure and bond properties of a lattice defect in silicon formed by the incomplete recombination of a vacancy-interstitial pair are described by combining tight-binding molecular-dynamics and ab initio Hartree-Fock calculations. The defect structure consists of a large nuclear distortion nearly perfectly compensated by electron charge rearrangment. The reaction path for its annihilation is reported and described in terms of an electron-density topological analysis within the quantum theory of atoms in molecules approach.
- Received 12 June 1997
DOI:https://doi.org/10.1103/PhysRevB.57.170
©1998 American Physical Society