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research article

Modelling of dielectric constants of amorphous Zr silicates

Rignanese, Gian-Marco  
•
Pasquarello, Alfredo  orcid-logo
May 13, 2005
Journal of Physics: Condensed Matter

We discuss various decomposition schemes for analysing the dielectric constants of Zr silicates in terms of local properties. Such schemes serve the purpose of predicting the dielectric constants of amorphous alloys, when their system size precludes the possibility of performing accurate first-principles calculations. In particular, we compare two decomposition schemes which have found application in the recent literature. The first scheme is based on a decomposition into basic structural units characterized by effective parameters. While this scheme was originally developed for cation-centred structural units, we here also consider its application to anion-centred structural units. In the second scheme, the difference between the static and optical dielectric constants is formally decomposed into atomic contributions. We analyse the results of these two schemes when applied to a set of (ZrO2)(x) (SiO2)(1-x) model structures, for which the dielectric properties are computed from first principles. The most promising results are recorded for the first scheme when applied to cation-centred structural units.

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Type
research article
DOI
10.1088/0953-8984/17/21/005
Web of Science ID

WOS:000230247000006

Author(s)
Rignanese, Gian-Marco  
Pasquarello, Alfredo  orcid-logo

EPFL

Date Issued

2005-05-13

Published in
Journal of Physics: Condensed Matter
Volume

17

Start page

S2089

End page

S2098

Subjects

numbers: 77.22.-d

•

63.20.-e

•

63.50.+x

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
CSEA  
FunderFunding(s)Grant NumberGrant URL

National Fund for Scientific Research

Available on Infoscience
February 25, 2026
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/43491.2
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