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

doi:10.1016/0749-6036(91)90300-G

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

Physics

Research output: Contribution to journal › Article › peer-review

5 Scopus citations

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 language	English (US)
Pages (from-to)	407-414
Number of pages	8
Journal	Superlattices and Microstructures
Volume	10
Issue number	4
DOIs	https://doi.org/10.1016/0749-6036(91)90300-G
State	Published - 1991

ASJC Scopus subject areas

Materials Science(all)
Condensed Matter Physics
Electrical and Electronic Engineering

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10.1016/0749-6036(91)90300-G

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@article{08bccae7ffae47f784b304cfe746d5c3,

title = "First-principles electronic structure calculations with molecular dynamics made easy",

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.",

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

note = "Funding Information: Acknowledgement-We thank Peter A. Bennett for advice and stimulation concerning kinked steps on Si. We are grateful to the Office of Naval Research (ONR N00014-90-J-1304) and the Air Force Office of Scientific Research (AF-AFOSR-89-0063A)for their support.",

year = "1991",

doi = "10.1016/0749-6036(91)90300-G",

language = "English (US)",

volume = "10",

pages = "407--414",

journal = "Superlattices and Microstructures",

issn = "0749-6036",

publisher = "Academic Press Inc.",

number = "4",

}

TY - JOUR

T1 - First-principles electronic structure calculations with molecular dynamics made easy

AU - Sankey, Otto F.

AU - Adams, Gary B.

AU - Weng, Xudong

AU - Dow, John D.

AU - Huang, Yin Min

AU - Spence, John

AU - Drabold, D. A.

AU - Hu, Wei Min

AU - Wang, R. P.

AU - Klemm, Stefan

AU - Fedders, Peter A.

N1 - Funding Information: Acknowledgement-We thank Peter A. Bennett for advice and stimulation concerning kinked steps on Si. We are grateful to the Office of Naval Research (ONR N00014-90-J-1304) and the Air Force Office of Scientific Research (AF-AFOSR-89-0063A)for their support.

PY - 1991

Y1 - 1991

N2 - 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.

AB - 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.

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U2 - 10.1016/0749-6036(91)90300-G

DO - 10.1016/0749-6036(91)90300-G

M3 - Article

AN - SCOPUS:0026370111

SN - 0749-6036

VL - 10

SP - 407

EP - 414

JO - Superlattices and Microstructures

JF - Superlattices and Microstructures

IS - 4

ER -

First-principles electronic structure calculations with molecular dynamics made easy

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ASJC Scopus subject areas

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