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  4. Comparison of structurally relaxed models of the Si(001)-SiO2 interface based on different crystalline oxide forms
 
research article

Comparison of structurally relaxed models of the Si(001)-SiO2 interface based on different crystalline oxide forms

Pasquarello, Alfredo  orcid-logo
•
Hybertsen, M. S.
•
Car, R.
1996
Applied Surface Science

We present a comparative study of the structural properties of three different models for the Si(001)-SiO2 interface. The models are obtained by attaching different crystalline forms of SiO2, such as tridymite and beta-cristobalite, to Si(001). In the case of tridymite, the Si bond-density reduction is accounted for by introducing either dimers or oxygen bridges at the interface, whereas the construction proposed by Ohdomari et al, has been used in the case of beta-cristobalite, The models have been allowed to fully relax within density functional theory. None of the models shows electronic states in the Si gap, Compared to the trydimite models, the longer Si-O bonds found at the interface of the beta-cristobalite derived model suggests that the latter is a higher energy structure.

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Type
research article
DOI
10.1016/S0169-4332(96)00164-X
Author(s)
Pasquarello, Alfredo  orcid-logo
Hybertsen, M. S.
Car, R.
Date Issued

1996

Published in
Applied Surface Science
Volume

104

Start page

317

End page

322

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
CSEA  
Available on Infoscience
October 8, 2009
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/43379
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