First-principles calculation of intrinsic defect formation volumes in silicon
Materials Science
2009-11-11 v1
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.
Cite
@article{arxiv.cond-mat/0508329,
title = {First-principles calculation of intrinsic defect formation volumes in silicon},
author = {Scott A. Centoni and Babak Sadigh and George H. Gilmer and Thomas J. Lenosky and Tomas Diaz de la Rubia and Charles B. Musgrave},
journal= {arXiv preprint arXiv:cond-mat/0508329},
year = {2009}
}
Comments
9 pages, 9 figures