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

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Abstract

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
Volume379
Issue number1
DOIs
Publication statusPublished - Jan 1 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

  • Physics and Astronomy(all)

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    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. (2012). First-principles study on oxygen ion conduction of La2GeO 5 based on the density functional theory. Journal of Physics: Conference Series, 379(1), [012012]. https://doi.org/10.1088/1742-6596/379/1/012012