TY - JOUR
T1 - Oxidation at the [Formula presented] Interface
T2 - Influence of the Spin Degree of Freedom
AU - Orellana, W.
AU - da Silva, Antônio J.R.
AU - Fazzio, A.
PY - 2003/1/1
Y1 - 2003/1/1
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=85038325399&partnerID=8YFLogxK
U2 - 10.1103/PhysRevLett.90.016103
DO - 10.1103/PhysRevLett.90.016103
M3 - Article
AN - SCOPUS:85038325399
SN - 0031-9007
VL - 90
JO - Physical Review Letters
JF - Physical Review Letters
IS - 1
ER -