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

    研究成果: Contribution to journalConference article査読

    7 被引用数 (Scopus)

    抄録

    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.

    本文言語英語
    論文番号012012
    ジャーナルJournal of Physics: Conference Series
    379
    1
    DOI
    出版ステータス出版済み - 2012
    イベントInternational Symposium on Materials Science and Innovation for Sustainable Society: Eco-Materials and Eco-Innovation for Global Sustainability, ECO-MATES 2011 - Osaka, 日本
    継続期間: 11 28 201111 30 2011

    All Science Journal Classification (ASJC) codes

    • 物理学および天文学(全般)

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