Effects of O vacancies and C doping on dielectric properties of ZrO<SUB>2</SUB>: a first-principles study

The authors determine electronic properties, structural stability, and dielectric response of zirconia (ZrO<SUB>2</SUB>) with oxygen vacancies (O vacancies) and carbon doping (C doping) using first-principles density functional theory calculations based on pseudopotentials and a plane wave basis. They find significantly enhanced static dielectric response in zirconia with oxygen vacancies arising from a softened phonon mode. They also find that effects of carbon doping on the dielectric response are anisotropic