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Title: Charge optimized many-body potential for the Si/SiO{sub 2} system

Abstract

A dynamic-charge, many-body potential for the Si/SiO{sub 2} system, based on an extended Tersoff potential for semiconductors, is proposed and implemented. The validity of the potential function is tested for both pure silicon and for five polymorphs of silica, for which good agreement is found between the calculated and experimental structural parameters and energies. The dynamic charge transfer intrinsic to the potential function allows the interface properties to be captured automatically, as demonstrated for the silicon/{beta}-cristobalite interface.

Authors:
; ;  [1]
  1. Department of Materials Science and Engineering, University of Florida, Gainesville, Florida 32611-6400 (United States)
Publication Date:
OSTI Identifier:
20976715
Resource Type:
Journal Article
Resource Relation:
Journal Name: Physical Review. B, Condensed Matter and Materials Physics; Journal Volume: 75; Journal Issue: 8; Other Information: DOI: 10.1103/PhysRevB.75.085311; (c) 2007 The American Physical Society; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; CRISTOBALITE; INTERFACES; MANY-BODY PROBLEM; SEMICONDUCTOR MATERIALS; SILICA; SILICON; SILICON OXIDES

Citation Formats

Yu Jianguo, Sinnott, Susan B., and Phillpot, Simon R.. Charge optimized many-body potential for the Si/SiO{sub 2} system. United States: N. p., 2007. Web. doi:10.1103/PHYSREVB.75.085311.
Yu Jianguo, Sinnott, Susan B., & Phillpot, Simon R.. Charge optimized many-body potential for the Si/SiO{sub 2} system. United States. doi:10.1103/PHYSREVB.75.085311.
Yu Jianguo, Sinnott, Susan B., and Phillpot, Simon R.. Thu . "Charge optimized many-body potential for the Si/SiO{sub 2} system". United States. doi:10.1103/PHYSREVB.75.085311.
@article{osti_20976715,
title = {Charge optimized many-body potential for the Si/SiO{sub 2} system},
author = {Yu Jianguo and Sinnott, Susan B. and Phillpot, Simon R.},
abstractNote = {A dynamic-charge, many-body potential for the Si/SiO{sub 2} system, based on an extended Tersoff potential for semiconductors, is proposed and implemented. The validity of the potential function is tested for both pure silicon and for five polymorphs of silica, for which good agreement is found between the calculated and experimental structural parameters and energies. The dynamic charge transfer intrinsic to the potential function allows the interface properties to be captured automatically, as demonstrated for the silicon/{beta}-cristobalite interface.},
doi = {10.1103/PHYSREVB.75.085311},
journal = {Physical Review. B, Condensed Matter and Materials Physics},
number = 8,
volume = 75,
place = {United States},
year = {Thu Feb 15 00:00:00 EST 2007},
month = {Thu Feb 15 00:00:00 EST 2007}
}