Energetics of single- and double-layer steps on the Si(001) 2 x 1 surface calculated using the extended Brenner empirical potential

Title: Energetics of single- and double-layer steps on the Si(001) 2 x 1 surface calculated using the extended Brenner empirical potential
Creator: Schofield, S. R.; Radny, M. W.; Smith, P. V.
Relation: Physical Review B (Condensed Matter and Materials Physics) Vol. 62, Issue 15, p. 10199 - 10206
Publisher Link: http://dx.doi.org/10.1103/PhysRevB.62.10199
Publisher: American Physical Society
Resource Type: journal article
Date: 2000
Description: The extended Brenner potential has been shown to provide a good description of the (001) and (111) surfaces of silicon. In this paper, this empirical potential is employed to study the energetics of steps on the Si(001)2×1 surface. Particular attention has been paid to the dependence of the step energies on the width of the terraces and the number of substrate layers. Formation energies for both the single-layer SA and SB steps, and the double layer DA and DB steps, have been determined. All of the formation energies are found to be negative. Values of the step-step and surface stress interaction energy coefficients are also determined. The correlation of these results with experiment and previous theoretical calculations is discussed.
Subject: The extended Brenner potential; empirical potential; formation energies
Identifier: uon:2972
Identifier: http://hdl.handle.net/1959.13/32257
Identifier: ISSN:0163-1829
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