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

R J Needs

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A first-principles pseudopotential study of neutral self-interstitial defects in silicon is reported, together with calculations for Pandey's concerted exchange mechanism for self-diffusion. The energies and structures of the fully relaxed hexagonal, tetrahedral, split-langle110rangle, `caged' (Clark S J and Ackland G J 1997 Phys. Rev. B 56 47), split-langle100rangle, and bond-centred interstitials are calculated using supercells with up to 128 + 1 atoms. We present results obtained using the local density approximation (LDA) and the PW91 generalized gradient approximation (GGA) for the exchange-correlation energy. Both the LDA and PW91-GGA functionals give the hexagonal and split-langle110rangle defects as the lowest-energy self-interstitials. The hexagonal and split-langle110rangle defects are essentially degenerate in energy with formation energies of about 3.3 eV (LDA) and 3.80 eV (PW91-GGA). Energy barriers are studied by calculating saddle-point structures using a simple `ridge-walking' method. The energy barrier for a diffusive jump between the hexagonal and split-langle110rangle interstitial sites is calculated to be 0.15 eV (LDA) and 0.20 eV (PW91-GGA) and the barrier between neighbouring hexagonal sites is 0.03 eV (LDA) and 0.18 eV (PW91-GGA), but we have not found a low-energy path between split-langle110rangle interstitial sites. The results suggest that self-interstitial diffusion in silicon occurs via diffusive jumps between the hexagonal sites and between hexagonal and split-langle110rangle defects.


PACS

61.72.J- Point defects and defect clusters

71.45.Gm Exchange, correlation, dielectric and magnetic response functions, plasmons

61.66.Bi Elemental solids

66.30.H- Self-diffusion and ionic conduction in nonmetals

Subjects

Condensed matter: electrical, magnetic and optical

Condensed matter: structural, mechanical & thermal

Dates

Issue 50 (20 December 1999)

Received 3 August 1999, in final form 7 October 1999



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