Abstract
Formation energies and equilibrium configurations of self-interstitial defects in silicon are determined by tight-binding molecular dynamics simulations as well as by the characterization of the lattice-strain field around the defect complex. By means of the determination of the atomic stress distribution, we discuss how the lattice strain may influence the formation mechanisms of the planar structures. A correlation between structural features and electronic properties is also discussed through the analysis of defect-related orbital occupations and inverse participation ratios.
- Received 19 November 1999
DOI:https://doi.org/10.1103/PhysRevB.62.1815
©2000 American Physical Society