Role of Bond Coordination and Molecular Volume on the Dielectric Constant of Mixed-Oxide Compounds

October 8, 2001

Journal Article

Role of Bond Coordination and Molecular Volume on the Dielectric Constant
of Mixed-Oxide Compounds

Abstract

First-principles calculations have been employed to study clusters of Zr embedded in SiO2. Stable complexes are found with four, six, and seven oxygens coordinated to the Zr atom. Consistent with experiment, the higher coordinated complexes are the most stable. These also have a higher density, and hence, smaller molar volume. This smaller molar volume provides an explanation of the increased dielectric constant of ZrxSi1-xO2 mixed-oxide systems for small amounts of Zr (x

Revised: January 23, 2012 | Published: October 8, 2001

Citation

Kurtz H.A., and R. Devine. 2001. "Role of Bond Coordination and Molecular Volume on the Dielectric Constant of Mixed-Oxide Compounds." Applied Physics Letters 79, no. 15:2342-2344.