Stability of the Period-Doubled Core of the 90-degree Partial in Silicon
R. W. Nunes, David Vanderbilt
Abstract
In a recent Letter [N. Lehto and S. Oberg, Phys. Rev. Lett. 80, 5568 (1998)], Lehto and Oberg investigated the effects of strain fields on the core structure of the 90-degree partial dislocation in silicon, especially the influence of the choice of supercell periodic boundary conditions in theoretical simulations. We show that their results for the relative stability between the two structures are in disagreement with cell-size converged tight-binding total energy (TBTE) calculations, which suggest the DP core to be more stable, regardless of the choice of boundary condition. Moreover, we argue that this disagreement is due to their use of a Keating potential.
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