Core reconstruction of the 90° partial dislocation in nonpolar semiconductors

R. W. Nunes, J. Bennetto, and David Vanderbilt
Phys. Rev. B 58, 12563 – Published 15 November 1998
PDFExport Citation

Abstract

We investigate the energetics of the single-period and double-period core reconstructions of the 90° partial dislocation in the homopolar semiconductors C, Si, and Ge. The double-period geometry is found to be lower in energy in all three materials, and the energy difference between the two geometries is shown to follow the same trends as the energy gap and the stiffness. Both structures are fully reconstructed, consisting entirely of fourfold coordinated atoms. They differ primarily in the detail of the local strains introduced by the two reconstructions in the core region. The double-period structure is shown to introduce smaller average bond-length deviations, at the expense of slightly larger average bond-angle bending distortions, with respect to the single-period core. The balance between these two strain components leads to the lower energy of the double-period reconstruction.

  • Received 23 June 1998

DOI:https://doi.org/10.1103/PhysRevB.58.12563

©1998 American Physical Society

Authors & Affiliations

R. W. Nunes

  • Complex System Theory Branch, Naval Research Laboratory, Washington, D.C. 20375-53459
  • Computational Sciences and Informatics, George Mason University, Fairfax, Virginia 22030-4444

J. Bennetto and David Vanderbilt

  • Department of Physics and Astronomy, Rutgers University, Piscataway, New Jersey 08854-8019

References (Subscription Required)

Click to Expand
Issue

Vol. 58, Iss. 19 — 15 November 1998

Reuse & Permissions
Access Options
Author publication services for translation and copyediting assistance advertisement

Authorization Required


×
×

Images

×

Sign up to receive regular email alerts from Physical Review B

Log In

Cancel
×

Search


Article Lookup

Paste a citation or DOI

Enter a citation
×