The electronic properties and dielectric response of Zr with O vacancies (O vacancies) and Ti-doping were determined using first-principles density functional theory calculations based upon pseudopotentials and a plane wave basis. A significantly enhanced was found static the static dielectric response in Zr with Ti doping and introduction of O vacancies. Softening of phonon modes was responsible for the enhanced dielectric response of doped samples compared to pure zirconium.

Enhanced Dielectric Response of ZrO2 upon Ti Doping and Introduction of O Vacancies. G.Dutta, K.P.S.S.Hembram, G.M.Rao, U.V.Waghmare: Journal of Applied Physics, 2008, 103[1], 016102