Abstract
We determine electronic and dielectric response of Ce doped and oxygen vacancy (O-vacancy) introduced thoria (ThO 2), using first-principles density functional theory calculations based on pseudopotentials and a plane wave basis. We find significantly enhanced static dielectric response in ThO 2 with Ce doping and introduction of oxygen vacancies. Softening and hardening of phonon modes and changes in the effective charges on atoms are found to be responsible for the dielectric response of doped samples compared to pure ThO 2.
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