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First-principles prediction of high oxygen-ion conductivity in trilanthanide gallates Ln3GaO6
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First-principles prediction of high oxygen-ion conductivity in trilanthanide gallates Ln3GaO6
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Journal Article
First-principles prediction of high oxygen-ion conductivity in trilanthanide gallates Ln3GaO6
2019
Overview
We systematically investigated trilanthanide gallates (Ln
3
GaO
6
) with the space group Cmc2
1
as oxygen-ion conductors using first-principles calculations. Six Ln
3
GaO
6
(Ln = Nd, Gd, Tb, Ho, Dy, or Er) are both energetically and dynamically stable among 15 Ln
3
GaO
6
compounds, which is consistent with previous experimental studies reporting successful syntheses of single phases. La
3
GaO
6
and Lu
3
GaO
6
may be metastable despite a slightly higher energy than those of competing reference states, as phonon calculations predict them to be dynamically stable. The formation and the migration barrier energies of an oxygen vacancy (V
O
) suggest that eight Ln
3
GaO
6
(Ln = La, Nd, Gd, Tb, Ho, Dy, Er, or Lu) can act as oxygen-ion conductors based on V
O
. Ga plays a role of decreasing the distances between the oxygen sites of Ln
3
GaO
6
compared with those of Ln
2
O
3
so that a V
O
migrates easier with a reduced migration barrier energy. Larger oxygen-ion diffusivities and lower migration barrier energies of V
O
for the eight Ln
3
GaO
6
are obtained for smaller atomic numbers of Ln having larger radii of Ln
3+
. Their oxygen-ion conductivities at 1000 K are predicted to have a similar order of magnitude to that of yttria-stabilized zirconia.
Publisher
Taylor & Francis,Taylor & Francis Ltd,Taylor & Francis Group
