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research article
Dielectric constants of Zr silicates: A first-principles study
Using density-functional theory, we compute the optical and static dielectric constants for a set of Zr silicates modeled by various SiO2 crystals, with Zr atoms substitutional to Si, and by an amorphous structure. We then derive a microscopic scheme that relates the dielectric constants to structural units centered on Si and Zr atoms through the definition of characteristic parameters. Applied to amorphous (ZrO2)(x)(SiO2)(1-x), these schemes describe the observed dependence of the dielectric constants on the Zr concentration and highlight the role of ZrO6 units.
Type
research article
Web of Science ID
WOS:000177676400036
Author(s)
Date Issued
2002
Published in
Volume
89
Issue
11
Article Number
117601
Peer reviewed
REVIEWED
Written at
EPFL
EPFL units
Available on Infoscience
October 8, 2009
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