Abstract
In this letter, the dielectric response in Ti and Ce doped hafnia (HfO2) has been investigated by density functional theory calculations based on pseudopotentials, plane wave basis, and local density approximation. It is found that Ti doped samples give greater dielectric response than Ce doped HfO2, with Hf0.5Ti0.5O2 having the highest response. The Born effective charges on atoms and infrared-active phonon modes have been studied; soft phonon modes cause enhancement in the responses. The materials remain insulating upon doping of HfO2 and are of potential importance for applications as gate oxide.
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