- 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
- Full Text
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