skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Large-scale [ital ab] [ital initio] study of the binding and diffusion of a Ge adatom on the Si(100) surface

Abstract

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.

Authors:
; ;  [1]; ; ;  [2]
  1. Solid State Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831 (United States)
  2. Department of Physics, Cambridge University, Cambridge CB3 0HE (United Kingdom)
Publication Date:
OSTI Identifier:
7174354
DOE Contract Number:  
AC05-84OR21400
Resource Type:
Journal Article
Journal Name:
Physical Review, B: Condensed Matter; (United States)
Additional Journal Information:
Journal Volume: 50:4; Journal ID: ISSN 0163-1829
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; GERMANIUM; BINDING ENERGY; DIFFUSION; ADSORPTION; BUCKLING; ELECTRONIC STRUCTURE; ENERGY; SILICON; SURFACE ENERGY; ELEMENTS; FREE ENERGY; METALS; PHYSICAL PROPERTIES; SEMIMETALS; SORPTION; SURFACE PROPERTIES; THERMODYNAMIC PROPERTIES; 360606* - Other Materials- Physical Properties- (1992-)

Citation Formats

Milman, V, Jesson, D E, Pennycook, S J, Payne, M C, Lee, M H, and Stich, I. Large-scale [ital ab] [ital initio] study of the binding and diffusion of a Ge adatom on the Si(100) surface. United States: N. p., 1994. Web. doi:10.1103/PhysRevB.50.2663.
Milman, V, Jesson, D E, Pennycook, S J, Payne, M C, Lee, M H, & Stich, I. Large-scale [ital ab] [ital initio] study of the binding and diffusion of a Ge adatom on the Si(100) surface. United States. https://doi.org/10.1103/PhysRevB.50.2663
Milman, V, Jesson, D E, Pennycook, S J, Payne, M C, Lee, M H, and Stich, I. Fri . "Large-scale [ital ab] [ital initio] study of the binding and diffusion of a Ge adatom on the Si(100) surface". United States. https://doi.org/10.1103/PhysRevB.50.2663.
@article{osti_7174354,
title = {Large-scale [ital ab] [ital initio] study of the binding and diffusion of a Ge adatom on the Si(100) surface},
author = {Milman, V and Jesson, D E and Pennycook, S J and Payne, M C and Lee, M H and Stich, I},
abstractNote = {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.},
doi = {10.1103/PhysRevB.50.2663},
url = {https://www.osti.gov/biblio/7174354}, journal = {Physical Review, B: Condensed Matter; (United States)},
issn = {0163-1829},
number = ,
volume = 50:4,
place = {United States},
year = {1994},
month = {7}
}