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Dielectric Constants of Zr Silicates: A First-Principles Study
2002
Physical Review Letters
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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
doi:10.1103/physrevlett.89.117601
pmid:12225168
fatcat:hfajsrnzyretrlw3zcqqntiy54