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 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 {311} structures. A correlation between structural features and electronic properties is also discussed through the analysis of defect-related orbital occupations and inverse participation ratios.