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Phys. Rev. Lett. 89, 117601 (2002) [4 pages]

Dielectric Constants of Zr Silicates: A First-Principles Study

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G.-M. Rignanese, F. Detraux, and X. Gonze
Unité de Physico-Chimie et de Physique des Matériaux, Université Catholique de Louvain, 1 Place Croix du Sud, B-1348 Louvain-la-Neuve, Belgium
Research Center on Microscopic and Nanoscopic Materials and Electronic Devices (CERMIN), Université Catholique de Louvain, B-1348 Louvain-la-Neuve, Belgium

Angelo Bongiorno and Alfredo Pasquarello
Institut de Théorie des Phénomènes Physiques (ITP), Ecole Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland
Institut Romand de Recherche Numérique en Physique des Matériaux (IRRMA), CH-1015 Lausanne, Switzerland

Received 14 January 2002; published 26 August 2002

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.

© 2002 The American Physical Society

URL:
http://link.aps.org/doi/10.1103/PhysRevLett.89.117601
DOI:
10.1103/PhysRevLett.89.117601
PACS:
77.22.–d, 61.43.–j, 63.50.+x
 
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