- Kah Chun Lau: Department of Chemistry, George Washington University, Washington, DC 20052, USA.
A study of lattice dielectric and thermodynamic properties of yttria stabilized zirconia (YSZ) crystals as a function of yttria concentration is reported. This study is based on density functional perturbation theory, using ABINIT. Within the local density approximation and the harmonic approximation, we find excellent agreement between calculated and low temperature experimental specific heat and dielectric constants. From the variation of the specific heat of YSZ with the yttria composition, we propose a simple additivity rule that estimates the dependence of the specific heat of YSZ on the yttria concentration, whereas for the dielectric constants of YSZ, the values are bounded by the dielectric constants of cubic and amorphous zirconia.