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
Lattice-strain field induced by {311} self-interstitial defects in silicon
Paola Alippi;
2000
Abstract
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 ratiosFile in questo prodotto:
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