First-principles calculations of self-interstitial defect structures and diffusion paths in silicon

@inproceedings{Needs1999FirstprinciplesCO,
  title={First-principles calculations of self-interstitial defect structures and diffusion paths in silicon},
  author={Richard J. Needs},
  year={1999}
}
A first-principles pseudopotential study of neutral self-interstitial defects in silicon is reported, together with calculations for Pandey’s concerted exchange mechanism for selfdiffusion. The energies and structures of the fully relaxed hexagonal, tetrahedral, split〈110〉, ‘caged’ (Clark S J and Acklan d G J 1997Phys. Rev.B 56 47), split-〈100〉, and bond-centred interstitials are calculated using supercells with up to 12 8 + 1 atoms. We present results obtained using the local density… CONTINUE READING