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Oxygen conduction mechanism in Ca3Fe2Ge3O12 garnet-type oxide.


ABSTRACT: We investigate the oxygen conduction mechanism in a garnet-type oxide, Ca3Fe2Ge3O12, for the first time in detail by first-principle calculations. The nudged elastic band results confirm that this oxide has a lower migration barrier energy (0.45?eV) for an oxygen interstitial (Oi) with the kick-out mechanism than that (0.76?eV) for an oxygen vacancy. The migration paths for Oi are delocalized and connected to the neighboring cells in three-dimensional space. This oxide does not have a very low formation energy of Oi when the Fermi level is near the lowest unoccupied molecular orbital at a high temperature, which implies the possibility of electron doping by high-valence cations. These theoretical results suggest that the doping of Ca3Fe2Ge3O12 for generation of excess Oi provides a good oxygen-ion conductivity, along with the electronic conductivity.

SUBMITTER: Lee J 

PROVIDER: S-EPMC6384878 | biostudies-literature | 2019 Feb

REPOSITORIES: biostudies-literature

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Oxygen conduction mechanism in Ca<sub>3</sub>Fe<sub>2</sub>Ge<sub>3</sub>O<sub>12</sub> garnet-type oxide.

Lee Joohwi J   Ohba Nobuko N   Asahi Ryoji R  

Scientific reports 20190222 1


We investigate the oxygen conduction mechanism in a garnet-type oxide, Ca<sub>3</sub>Fe<sub>2</sub>Ge<sub>3</sub>O<sub>12</sub>, for the first time in detail by first-principle calculations. The nudged elastic band results confirm that this oxide has a lower migration barrier energy (0.45 eV) for an oxygen interstitial (O<sub>i</sub>) with the kick-out mechanism than that (0.76 eV) for an oxygen vacancy. The migration paths for O<sub>i</sub> are delocalized and connected to the neighboring cells  ...[more]

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