Large-scale [ital ab] [ital initio] study of the binding and diffusion of a Ge adatom on the Si(100) surface
Journal Article
·
· Physical Review, B: Condensed Matter; (United States)
- Solid State Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831 (United States)
- Department of Physics, Cambridge University, Cambridge CB3 0HE (United Kingdom)
We identify the binding sites for adsorption of a single Ge atom on the Si(100) surface using [ital ab] [ital initio] total-energy calculations. The theoretical 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 its influence on the buckling of Si dimers. We find that the adatom induces a buckling defect that is frequently observed using scanning tunneling microscopy, indicating that the study of a single adatom may be experimentally accessible.
- DOE Contract Number:
- AC05-84OR21400
- OSTI ID:
- 7174354
- Journal Information:
- Physical Review, B: Condensed Matter; (United States), Journal Name: Physical Review, B: Condensed Matter; (United States) Vol. 50:4; ISSN PRBMDO; ISSN 0163-1829
- Country of Publication:
- United States
- Language:
- English
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