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

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

Resultado de la investigación: Article

Resumen

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.

Idioma originalEnglish
Número de páginas1
PublicaciónPhysical Review Letters
Volumen90
N.º1
DOI
EstadoPublished - 1 ene 2003

Huella dactilar

degrees of freedom
oxidation
interstitials
configurations
linkages
energy
defects
atoms
molecules

ASJC Scopus subject areas

  • Physics and Astronomy(all)

Citar esto

@article{7fb4c00fb7f54243a86e9aa358f185ef,
title = "Oxidation at the [Formula presented] Interface: Influence of the Spin Degree of Freedom",
abstract = "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.",
author = "W. Orellana and {da Silva}, {Ant{\^o}nio J.R.} and A. Fazzio",
year = "2003",
month = "1",
day = "1",
doi = "10.1103/PhysRevLett.90.016103",
language = "English",
volume = "90",
journal = "Physical Review Letters",
issn = "0031-9007",
publisher = "American Physical Society",
number = "1",

}

Oxidation at the [Formula presented] Interface : Influence of the Spin Degree of Freedom. / Orellana, W.; da Silva, Antônio J.R.; Fazzio, A.

En: Physical Review Letters, Vol. 90, N.º 1, 01.01.2003.

Resultado de la investigación: Article

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

VL - 90

JO - Physical Review Letters

JF - Physical Review Letters

SN - 0031-9007

IS - 1

ER -