Lattice-strain field induced by {311} self-interstitial defects in silicon

Formation energies and equilibrium configurations of self-interstitial {311 } defects in silicon are determined by tight-binding molecular dynamics sim ulations as well as by the characterization of the lattice-strain field aro und 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 {311} structures. A correlation between structura l features and electronic properties is also discussed through the analysis of defect-related orbital occupations and inverse participation ratios.