title: Dielectric constants of Zr silicates: a first-principles study.
abstract: 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.
authors.affiliation: Unité de Physico-Chimie et de Physique des Matériaux, Université Catholique de Louvain, 1 Place Croix du Sud, B-1348 Louvain-la-Neuve, Belgium.
authors.forename: G-M
authors.initials: GM
authors.lastname: Rignanese
authors.forename: F
authors.initials: F
authors.lastname: Detraux
authors.forename: X
authors.initials: X
authors.lastname: Gonze
authors.forename: Angelo
authors.initials: A
authors.lastname: Bongiorno
authors.forename: Alfredo
authors.initials: A
authors.lastname: Pasquarello