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  4. Modeling of Si 2p core-level shifts at Si-(ZrO2)(x)(SiO2)(1-x) interfaces
 
research article

Modeling of Si 2p core-level shifts at Si-(ZrO2)(x)(SiO2)(1-x) interfaces

Giustino, F.
•
Bongiorno, A.
•
Pasquarello, Alfredo  
2002
Applied Physics Letters

We model Si 2p core-level shifts at Si-(ZrO2)(x)(SiO2)(1-x) interfaces for varying Zr content x. Using a first-principles approach, we calculate Si 2p shifts for a model interface and for cluster models, and establish the validity of a linear dependence of these shifts on both the number of second-neighbor Zr atoms and the O coordination of these Zr atoms. Applying this relation to model structures of amorphous Zr silicates generated by classical molecular dynamics, we find that the Si 2p line shifts to lower binding energies with increasing Zr content x, in accord with experimental data. (C) 2002 American Institute of Physics.

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Type
research article
DOI
10.1063/1.1526172
Web of Science ID

WOS:000179340800045

Author(s)
Giustino, F.
Bongiorno, A.
Pasquarello, Alfredo  
Date Issued

2002

Published in
Applied Physics Letters
Volume

81

Issue

22

Start page

4233

End page

4235

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/20.500.14299/43434
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