Dielectric Constants of Zr Silicates: A First-Principles Study

G.-M. Rignanese, F. Detraux, X. Gonze, Angelo Bongiorno, Alfredo Pasquarello
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 SiO 2 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 ZrO 2 x SiO 2 1ÿx , these schemes describe the observed dependence of the dielectric
more » ... stants on the Zr concentration and highlight the role of ZrO 6 units.
doi:10.1103/physrevlett.89.117601 pmid:12225168 fatcat:hfajsrnzyretrlw3zcqqntiy54