Stability of the Period-Doubled Core of the 90-degree Partial in Silicon

Details Stability of the Period-Doubled Core of the 90-degree Partial in Silicon Stability of the Period-Doubled Core of the 90-degree Partial in Silicon

2000-08-08

arxiv.org/abs/cond-mat/0008136v1

Physics

Condensed Matter

Materials Science

1 page. Submitted to Comments section of PRL. Also available at http://www.physics.rutgers.edu/~dhv/preprints/rn_dcom/index.ht

Scientific paper

10.1103/PhysRevLett.85.3540

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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