Atomic and electronic structure of high-energy grain boundaries in silicon and carbon
F Cleri, COMPUTATIONAL MATERIALS SCIENCE, 20, 351-362 (2001).
We have studied the structure and electronic properties of a few high- energy twist grain boundaries, the (0 0 1) phi = 53.1 degrees, or Sigma5, and the (0 0 1) phi = 43.6 degrees, or Sigma 29, in the covalently bonded systems Si and C by means of tight-binding molecular dynamics. We describe the parallelization of the code and the main results obtained for the structural and electronic properties of the grain boundaries. The role of structural disorder in silicon is compared to the chemical (bonding) disorder in carbon. (C) 2001 Elsevier Science B.V. All rights reserved.
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