First-principles study on oxygen ion conduction of La2GeO5 based on the density functional theory

We performed first-principles simulations based on the density functional theory for investigations on the atomic geometry of La2GeO5, which is a fast oxygen ion conductor applicable to solid oxide fuel cells. While two experimental studies have reported contradicting results about the configuration...

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Bibliographic Details
Main Authors: Sakaue, M, Cahyanto, W T, Kencana, W T D, Aspera, S M, Miwa, K, Kishi, H, Kunikata, S, Nakanishi, H, Diño, W A, Kasai, H, Ishihara, T
Format: Conference Proceeding
Language:English
Subjects:
Chemical bonds
Conductors
Configurations
Density functional theory
First principles
Oxygen ions
Physics
Solid oxide fuel cells
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Summary:We performed first-principles simulations based on the density functional theory for investigations on the atomic geometry of La2GeO5, which is a fast oxygen ion conductor applicable to solid oxide fuel cells. While two experimental studies have reported contradicting results about the configuration of GeO4 tetrahedral substructures, i.e., sp2- or sp3-like, we found that only the sp3-like form is stable. We confirmed that the favorability of oxygen sites for vacancy formation is fundamentally affected by this configuration. The bonding mechanisms between atoms are discussed based on analyses of atomic distances and electronic density of states.
ISSN:1742-6588
1742-6596
DOI:10.1088/1742-6596/379/1/012012