Oxidation at the [Formula presented] Interface: Influence of the Spin Degree of Freedom

W. Orellana, Antônio J.R. da Silva, A. Fazzio

Research output: Contribution to journalArticlepeer-review


We show, using first-principles spin-polarized total-energy calculations, that depending on the spin configuration of the system, the reaction of an [Formula presented] molecule with a Si-Si bond in a suboxidized region might result either in a peroxy linkage defect (for a singlet spin state) or in a perfect Si-O-Si bond plus an interstitial O atom (for a triplet spin state). Even though the singlet has a lower energy than the triplet configuration, we find a rather small probability for triplet to singlet conversion. Therefore, as the [Formula presented] in an [Formula presented] interstitial site has a triplet configuration, this reaction spin dependence may have a strong influence on the high quality of the [Formula presented] interface.

Original languageEnglish
Number of pages1
JournalPhysical Review Letters
Issue number1
Publication statusPublished - 1 Jan 2003

ASJC Scopus subject areas

  • Physics and Astronomy(all)


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