Enhanced dielectric response in ZrO2 with Th substitution: A first-principles study

We determine the electronic properties and dielectric response of zirconia (ZrO2) with oxygen vacancies and Th doping, using first-principles density functional theory calculations based on pseudopotentials and a plane wave basis. We find a significantly enhanced static dielectric response in zirconia with Th doping and introduction of oxygen vacancies. Softening of the phonon modes and changes in the effective charges on atoms are responsible for the enhanced dielectric response of doped samples compared to pure zirconia.