TY - JOUR
T1 - Ab initio investigation of defect formation at ZrO 2-CeO 2 interfaces
AU - Fronzi, Marco
AU - Cereda, Silvia
AU - Tateyama, Yoshitaka
AU - De Vita, Alessandro
AU - Traversa, Enrico
PY - 2012/8/3
Y1 - 2012/8/3
N2 - The structural and electronic properties of low index (100) and (111) ZrO 2-CeO 2 interfaces are analyzed on the basis of density functional theory calculations. The formation energy and relative stability of substitutional defects, oxygen vacancies, and vacancy-dopant complexes are investigated for the (100) orientation. By comparing these results with the ones obtained in bulk structures, we provide a possible explanation for the higher experimental ionic conductivity measured at the interface.
AB - The structural and electronic properties of low index (100) and (111) ZrO 2-CeO 2 interfaces are analyzed on the basis of density functional theory calculations. The formation energy and relative stability of substitutional defects, oxygen vacancies, and vacancy-dopant complexes are investigated for the (100) orientation. By comparing these results with the ones obtained in bulk structures, we provide a possible explanation for the higher experimental ionic conductivity measured at the interface.
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U2 - 10.1103/PhysRevB.86.085407
DO - 10.1103/PhysRevB.86.085407
M3 - Article
AN - SCOPUS:84865094537
SN - 0163-1829
VL - 86
JO - Physical Review B-Condensed Matter
JF - Physical Review B-Condensed Matter
IS - 8
M1 - 085407
ER -