First-principles electronic structure calculations with molecular dynamics made easy

Otto F. Sankey, Gary B. Adams, Xudong Weng, John D. Dow, Yin Min Huang, John Spence, D. A. Drabold, Wei Min Hu, R. P. Wang, Stefan Klemm, Peter A. Fedders

Research output: Contribution to journalArticle

5 Citations (Scopus)

Abstract

The technique of quantum molecular dynamics is reviewed, and a simplified approach based on a first-principles tight-binding implementation of local density theory is discussed. Several illustrations and applications of the theory are presented. Applying it to amorphous materials, we have developed a procedure for producing amorphous Si networks with small defect concentrations. Benchmark checks are made for atomic geometries at Si(111)-(2×1) and Si(001)-(2×1), p(2×2), and c(4×2) reconstructed surfaces. A simulation of a Scanning Tunneling Microscope tip interacting with a reconstructed surface is performed, and it is shown how the tip can alter the reconstruction of the surface. Simulation of a kinked Si(001) surface step and comparison to an unkinked step are also presented.

Original languageEnglish (US)
Pages (from-to)407-414
Number of pages8
JournalSuperlattices and Microstructures
Volume10
Issue number4
DOIs
StatePublished - 1991

Fingerprint

Electronic structure
Molecular dynamics
molecular dynamics
electronic structure
amorphous materials
Microscopes
simulation
microscopes
Scanning
Defects
scanning
Geometry
defects
geometry

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Cite this

First-principles electronic structure calculations with molecular dynamics made easy. / Sankey, Otto F.; Adams, Gary B.; Weng, Xudong; Dow, John D.; Huang, Yin Min; Spence, John; Drabold, D. A.; Hu, Wei Min; Wang, R. P.; Klemm, Stefan; Fedders, Peter A.

In: Superlattices and Microstructures, Vol. 10, No. 4, 1991, p. 407-414.

Research output: Contribution to journalArticle

Sankey, OF, Adams, GB, Weng, X, Dow, JD, Huang, YM, Spence, J, Drabold, DA, Hu, WM, Wang, RP, Klemm, S & Fedders, PA 1991, 'First-principles electronic structure calculations with molecular dynamics made easy', Superlattices and Microstructures, vol. 10, no. 4, pp. 407-414. https://doi.org/10.1016/0749-6036(91)90300-G
Sankey, Otto F. ; Adams, Gary B. ; Weng, Xudong ; Dow, John D. ; Huang, Yin Min ; Spence, John ; Drabold, D. A. ; Hu, Wei Min ; Wang, R. P. ; Klemm, Stefan ; Fedders, Peter A. / First-principles electronic structure calculations with molecular dynamics made easy. In: Superlattices and Microstructures. 1991 ; Vol. 10, No. 4. pp. 407-414.
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