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.
|ジャーナル||Journal of Physics: Conference Series|
|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 2011 → 11 30 2011
All Science Journal Classification (ASJC) codes