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First Principles Calculations of Surface Stress

Published online by Cambridge University Press:  28 February 2011

Robert D. Meade  and
David Vanderbilt
Robert D. Meade
Affiliation:
Lyman Laboratory of Physics, Harvard University, Cambridge, Massachusetts 02138
David Vanderbilt
Affiliation:
Lyman Laboratory of Physics, Harvard University, Cambridge, Massachusetts 02138
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Abstract

Only recently have there been fully quantum-mechanical calculations of two-dimensional surface stress tensors. We have calculated total energies and stresses of semiconductor surfaces within the Local Density Approximation, using norm-conserving pseudopotentials. In order to hasten convergence of the stress with respect to basis size, it is useful to remove a fictitious tensile stress. We have calculated surface stress for the relaxed Si (111) 1×1 and 2×2-adatom surfaces, as well as for the relaxed Ge (111) 1×1 and 2×2-adatom surfaces. We have also calculated the surface stress for several chemisorbed systems, including Ga, Ge and As chemisorbed onto Si. We find a dramatic correlation between the electronic structure and chemistry of the surface, and its elastic properties.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 141: Symposium T – Atomic Scale Calculations in Materials Science , 1988 , 451
Copyright
Copyright © Materials Research Society 1989

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