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  • Title: Oxygen vacancy formation and migration in Ce(x)Th(1-x)O2 solid solution.
    Author: Xiao HY, Weber WJ.
    Journal: J Phys Chem B; 2011 May 26; 115(20):6524-33. PubMed ID: 21542655.
    Abstract:
    A local-density approximation with the Hubbard U correction (LDA+U) method has been employed to investigate oxygen vacancy formation and migration in Ce(x)Th(1-x)O(2). The addition of CeO(2) into ThO(2) significantly decreases the oxygen vacancy formation and migration energies. ThO(2) containing 50% CeO(2) exhibits the lowest calculated formation energy, 3.7 eV, and the lowest calculated migration energy, 0.2 eV, occurs for a CeO(2) content of 75%, suggesting that introducing CeO(2) into ThO(2) promotes the formation of mobile oxygen vacancies. If the ceria content is less than about 35%, the reduced Ce(x)Th(1-x)O(2) 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 CeO(2) content.
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