Charge optimized many-body potential for the Si/SiO2 system

Jianguo Yu, Susan B. Sinnott, Simon R. Phillpot

Research output: Contribution to journalArticle

119 Scopus citations

Abstract

A dynamic-charge, many-body potential for the Si/SiO2 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/ β -cristobalite interface.

Original languageEnglish (US)
Article number085311
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume75
Issue number8
DOIs
StatePublished - Feb 9 2007

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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