Abstract
A local-density approximation with the Hubbard U correction (LDA+U) method has been employed to investigate oxygen vacancy formation and migration in CexTh1–xO2. The addition of CeO2 into ThO2 significantly decreases the oxygen vacancy formation and migration energies. ThO2 containing 50% CeO2 exhibits the lowest calculated formation energy, 3.7 eV, and the lowest calculated migration energy, 0.2 eV, occurs for a CeO2 content of 75%, suggesting that introducing CeO2 into ThO2 promotes the formation of mobile oxygen vacancies. If the ceria content is less than about 35%, the reduced CexTh1–xO2 becomes antiferromagnetic (AFM), whereas the ferromagnetic (FM) state dominates for x values above about 35%, which may allow the tailoring of magnetic properties by varying the CeO2 content.
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