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, Tatsumi Ishihara

Research output: Contribution to journalConference article

7 Citations (Scopus)

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

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oxygen ions
density functional theory
conduction
solid oxide fuel cells
configurations
substructures
conductors
oxygen
geometry
electronics
atoms
simulation

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)

Cite this

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

In: Journal of Physics: Conference Series, Vol. 379, No. 1, 012012, 01.01.2012.

Research output: Contribution to journalConference article

Sakaue, M, Cahyanto, WT, Kencana, WTD, Aspera, SM, Miwa, K, Kishi, H, Kunikata, S, Nakanishi, H, Diño, WA, 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, vol. 379, no. 1, 012012. https://doi.org/10.1088/1742-6596/379/1/012012
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, Tatsumi. / First-principles study on oxygen ion conduction of La2GeO 5 based on the density functional theory. In: Journal of Physics: Conference Series. 2012 ; Vol. 379, No. 1.
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AU - Miwa, K.

AU - Kishi, H.

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