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Dielectric constants of Zr silicates: A first-principles study

Rignanese, G. M.
•
Detraux, F.
•
Gonze, X.
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2002
Physical Review Letters

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.

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PhysRevLett.89.117601.pdf

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Published version

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openaccess

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N/A

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109.69 KB

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03d5c401962aead513d3f3db41c3189e

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