First-principles calculation of intrinsic defect formation volumes in silicon

Details First-principles calculation of intrinsic defect formation volumes in silicon First-principles calculation of intrinsic defect formation volumes in silicon

2005-08-13

arxiv.org/abs/cond-mat/0508329v1

Physics

Condensed Matter

Materials Science

9 pages, 9 figures

Scientific paper

10.1103/PhysRevB.72.195206

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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