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AB Initio Study of the Ge Adsorption and Diffusion on Si (100) Surface

Published online by Cambridge University Press:  15 February 2011

V. Milman ,
S.J. Pennycook ,
D.E. Jesson ,
M.C. Payne  and
I. Stich
V. Milman
Affiliation:
Solid State Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831
S.J. Pennycook
Affiliation:
Solid State Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831
D.E. Jesson
Affiliation:
Solid State Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831
M.C. Payne
Affiliation:
Department of Physics, Cambridge University, Cambridge CB3 OHE, UK
I. Stich
Affiliation:
Department of Physics, Cambridge University, Cambridge CB3 OHE, UK
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Abstract

We identify the binding sites for adsorption of a single Ge atom on the Si (100) surface using ab initio total energy calculations. The calculated diffusion barriers are in excellent agreement with experimental estimates. Using a large supercell we resolve the controversy regarding the binding geometry and migration path for the adatom, and investigate the influence of the adatom on the buckling of Si dimers. The adatom induces a buckling defect that is frequently observed using scanning tunneling Microscopy (STM); therefore the study of single adatoms may be experimentally accessible.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 317: Symposium B – Mechanisms of Thin Film Evolution , 1993 , 9
Copyright
Copyright © Materials Research Society 1994

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References

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