TY - JOUR
T1 - First-principles study on oxygen ion conduction of La2GeO 5 based on the density functional theory
AU - Sakaue, M.
AU - Cahyanto, W. T.
AU - Kencana, W. T.D.
AU - Aspera, S. M.
AU - Miwa, K.
AU - Kishi, H.
AU - Kunikata, S.
AU - Nakanishi, H.
AU - Diño, W. A.
AU - Kasai, H.
AU - Ishihara, T.
PY - 2012
Y1 - 2012
N2 - 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.
AB - 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.
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U2 - 10.1088/1742-6596/379/1/012012
DO - 10.1088/1742-6596/379/1/012012
M3 - Conference article
AN - SCOPUS:84867966130
VL - 379
JO - Journal of Physics: Conference Series
JF - Journal of Physics: Conference Series
SN - 1742-6588
IS - 1
M1 - 012012
T2 - International Symposium on Materials Science and Innovation for Sustainable Society: Eco-Materials and Eco-Innovation for Global Sustainability, ECO-MATES 2011
Y2 - 28 November 2011 through 30 November 2011
ER -