First-principles calculation of intrinsic defect formation volumes in silicon

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We present an extensive first-principles study of the pressure dependence of the formation enthalpies of all the known 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.