Abstract
The electronic structure of the high dielectric constant oxide La2Hf2O7 and its oxygen vacancies have been calculated. The lowest conduction band is localized on Hf d states and the next is localized on Hf and La d states. The charge density on the O vacancy surrounded by 4 La ions, when in clusters, can become localized on next neighbor Hf ions. It may help create interface dipoles to modify effective work functions.
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