LARGE-SCALE AB-INITIO STUDY OF THE BINDING AND DIFFUSION OF A GE ADATOM ON THE SI(100) SURFACE

Citation
V. Milman et al., LARGE-SCALE AB-INITIO STUDY OF THE BINDING AND DIFFUSION OF A GE ADATOM ON THE SI(100) SURFACE, Physical review. B, Condensed matter, 50(4), 1994, pp. 2663-2666
Citations number
28
Categorie Soggetti
Physics, Condensed Matter
ISSN journal
01631829
Volume
50
Issue
4
Year of publication
1994
Pages
2663 - 2666
Database
ISI
SICI code
0163-1829(1994)50:4<2663:LASOTB>2.0.ZU;2-E
Abstract
We identify the binding sites for adsorption of a single Ge atom on th e Si(100) surface using ab initio total-energy calculations. The theor etical diffusion barriers are in excellent agreement with experimental estimates. Using a large supercell we resolve the controversy regardi ng the binding geometry and migration path for the adatom, and investi gate its influence on the buckling of Si dimers. We find that the adat om induces a buckling defect that is frequently observed using scannin g tunneling microscopy, indicating that the study of a single adatom m ay be experimentally accessible.