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First-principles calculation of intrinsic defect formation volumes in silicon

Scott A. Centoni·Babak Sadigh·George H. Gilmer·Thomas J. Lenosky·Tomas Diaz de la Rubia·Charles B. Musgrave
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Abstract

We present an extensive first-principles study of the pressure dependence of the formation enthalpies of all the know vacancy and self-interstitial configurations in silicon, in each charge state from -2 through +2. The neutral vacancy is found to have a formation volume that varies markedly with pressure, leading to a remarkably large negative value (-0.68 atomic volumes) for the zero-pressure formation volume of a Frenkel pair (V + I). The interaction of volume and charge was examined, leading to pressure--Fermi level stability diagrams of the defects. Finally, we quantify the anisotropic nature of the lattice relaxation around the neutral defects.

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Scott A. Centoni, Babak Sadigh, George H. Gilmer, Thomas J. Lenosky, Tomas Diaz de la Rubia, Charles B. Musgrave. 2005-08-13. First-principles calculation of intrinsic defect formation volumes in silicon. https://doi.org/10.1103/physrevb.72.195206

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