Tight-binding molecular-dynamics study of defects in silicon

Journal Article · Mon Jan 14 04:00:00 EST 1991 · Physical Review Letters; (USA)

DOI:https://doi.org/10.1103/PhysRevLett.66.189· OSTI ID:6224963

Wang, C Z; Chan, C T; Ho, K M ^[1]

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1. Ames Laboratory-U.S. DOE, Iowa State University, Ames, Iowa 50011 (US) Department of Physics and Microelectronics Research Center, Iowa State University, Ames, Iowa 50011

A tight-binding molecular-dynamics scheme is shown to have the efficiency and accuracy to study complex Si systems. We first establish the reliability of the scheme by showing that simulation results of liquid Si are nearly identical to {ital ab} {ital initio} (Car-Parrinello) results. The ability of the method to study complex systems is demonstrated by calculating defect formation energies and atomic configurations around vacancies and self-interstitials, with simulation unit cells of up to 512 atoms. The calculated formation energies compare well with first-principles results.

• DOE Contract Number: W-7405-ENG-82
• OSTI ID: 6224963
• Journal Information: Physical Review Letters; (USA), Journal Name: Physical Review Letters; (USA) Vol. 66:2; ISSN PRLTA; ISSN 0031-9007
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360602* -- Other Materials-- Structure & Phase Studies
ACCURACY
CORRELATIONS
CRYSTAL DEFECTS
CRYSTAL STRUCTURE
DATA
DISTRIBUTION FUNCTIONS
DYNAMICS
EFFICIENCY
ELEMENTS
FLUIDS
FUNCTIONS
HAMILTONIANS
INFORMATION
INTERSTITIALS
LIQUIDS
MATHEMATICAL OPERATORS
MECHANICS
MOLECULES
NUMERICAL DATA
POINT DEFECTS
QUANTUM OPERATORS
SEMIMETALS
SILICON
SIMULATION
THEORETICAL DATA
VACANCIES