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The effects of metallic ion (Al, Ti, or La) doping in HfO2 or ZrO2 on the behaviors of oxygen vacancies (V0) such as the formation energy, density of states, and migration energy were investigated by using first principles calculations. The calculations show that, 1) the doping causes an upward shift of deep V0 levels; 2) dopant radius has a weak impact on the relaxed formation energy of V0 (Ejv)...
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