Barrier to Migration of the Silicon Self-Interstitial

The first total-energy calculations of barriers to interstitial migration have been used to study silicon self-interstitial migration. Migration occurs through the low-electron-density path. Relaxation was found to be important in determining the barrier for both ${\mathrm{Si}}^{(0)}$ and ${\mathrm{Si}}^{(++)}$. Electron-assisted migration has been demonstrated. ${\mathrm{Si}}^{(++)}$ was found to have lower energy at the tetrahedral site while ${\mathrm{Si}}^{(0)}$ has lower energy at the hexagonal site.

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