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Volumn 112, Issue 15, 2014, Pages

Oxygen vacancies versus fluorine at CeO2 (111): A case of mistaken identity?

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONAL THEORY; FLUORINE; SINGLE CRYSTALS;

EID: 84898997262     PISSN: 00319007     EISSN: 10797114     Source Type: Journal    
DOI: 10.1103/PhysRevLett.112.156102     Document Type: Article
Times cited : (49)

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    • See Supplemental Material at for further details of the computational method; images depicting the relaxed atomic structures, atomic relaxation, and electronic spin densities associated with the fluorine impurity and the oxygen vacancy at the surface; and a detailed discussion of the calculation of the fluorine diffusion barrier
    • See Supplemental Material at http://link.aps.org/supplemental/10.1103/ PhysRevLett.112.156102 for further details of the computational method; images depicting the relaxed atomic structures, atomic relaxation, and electronic spin densities associated with the fluorine impurity and the oxygen vacancy at the surface; and a detailed discussion of the calculation of the fluorine diffusion barrier.
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