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First-principles prediction of high oxygen-ion conductivity in trilanthanide gallates Ln₃GaO₆.

ABSTRACT: We systematically investigated trilanthanide gallates (Ln₃GaO₆) with the space group Cmc2₁ as oxygen-ion conductors using first-principles calculations. Six Ln₃GaO₆ (Ln = Nd, Gd, Tb, Ho, Dy, or Er) are both energetically and dynamically stable among 15 Ln₃GaO₆ compounds, which is consistent with previous experimental studies reporting successful syntheses of single phases. La₃GaO₆ and Lu₃GaO₆ 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 Ln₃

SUBMITTER: Lee J

PROVIDER: S-EPMC6407603 | biostudies-literature | 2019

REPOSITORIES: biostudies-literature

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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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First-principles prediction of high oxygen-ion conductivity in trilanthanide gallates Ln₃GaO₆.