Computational design of silicon suboxides: Chemical and mechanical forces on the atomic scale

Anatoli Korkin, Rodney J. Bartlett, V. V. Karasiev, J. C. Greer, T. M. Henderson, Gennadi Bersuker

Research output: Journal PublicationArticlepeer-review

2 Citations (Scopus)


Silicon suboxides play an important role in different industrial applications, particularly in the form of the Si-SiO2 interface, which is one of the key elements in present day microelectronics and potentially in future nano-electronics as well. This paper focuses on the chemical and mechanical effects related to the existence of different oxidation states of Si atoms in SiO x systems with various Si:O composition and topology, such as O atoms in Si, the Si-SiO2 interface, and O vacancies in SiO2. We compare the stress-strain relation in SiO 2 interfaces with (100), (111) and (110) surfaces, the relative stability of oxygen vacancies at different locations in Si-SiO2 layers and defects in Si and SiO2 crystals related to O migration. Our study is based on ab initio computations of molecular and periodic systems with both localized and plane wave basis sets.

Original languageEnglish
Pages (from-to)185-200
Number of pages16
JournalJournal of Computer-Aided Materials Design
Issue number1-3
Publication statusPublished - Oct 2006
Externally publishedYes


  • Chemical and mechanical stress
  • Density functional theory
  • Periodic systems
  • SiO interfaces
  • Silicon suboxides

ASJC Scopus subject areas

  • General Materials Science
  • Computer Science Applications
  • Computational Theory and Mathematics


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