First-principles study on oxygen ion conduction of La2GeO 5 based on the density functional theory

M. Sakaue, W. T. Cahyanto, W. T.D. Kencana, S. M. Aspera, K. Miwa, H. Kishi, S. Kunikata, H. Nakanishi, W. A. Diño, H. Kasai, T. Ishihara

    Research output: Contribution to journalConference articlepeer-review

    9 Citations (Scopus)


    We performed first-principles simulations based on the density functional theory for investigations on the atomic geometry of La2GeO 5, 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 sp 3-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.

    Original languageEnglish
    Article number012012
    JournalJournal of Physics: Conference Series
    Issue number1
    Publication statusPublished - 2012
    EventInternational Symposium on Materials Science and Innovation for Sustainable Society: Eco-Materials and Eco-Innovation for Global Sustainability, ECO-MATES 2011 - Osaka, Japan
    Duration: Nov 28 2011Nov 30 2011

    All Science Journal Classification (ASJC) codes

    • General Physics and Astronomy


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