Structurally relaxed models of the Si(001)-SiO2 interface

Alfredo Pasquarello, Mark S. Hybertsen, Roberto Car

Research output: Contribution to journalArticlepeer-review

106 Scopus citations


We present a first-principles investigation of the structural properties of two models for the Si(001)-SiO2 interface. The models derive from attaching tridymite, a crystalline form of SiO2, to Si(001), and then allowing for full relaxation. These models do not show electronic states in the silicon gap, as required by electrical experiments. They contain the three intermediate oxidation states of silicon, consistent with photoemission experiments. We study bond length and bond angle distributions and measures of local strain. The strain is localized to a transition region at the interface. Strain does not persist in the full oxide.

Original languageEnglish (US)
Pages (from-to)625-627
Number of pages3
JournalApplied Physics Letters
Issue number5
StatePublished - 1996
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy (miscellaneous)


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