| Publons ID | 29267728 |
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| Wos ID | WOS:000307653600012 |
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| Doi | 10.1088/1742-6596/379/1/012012 |
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| Title | First-principles study on oxygen ion conduction of La<sub>2</sub>GeO<sub>5</sub> based on the density functional theory |
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| First Author | Sakaue, M.; Cahyanto, W. T.; Kencana, W. T. D.; |
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| Last Author | Ishihara, T. |
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| Authors | Sakaue, M; Cahyanto, WT; Kencana, WTD; Aspera, SM; Miwa, K; Kishi, H; Kunikata, S; Nakanishi, H; Diño, WA; Kasai, H; Ishihara, T; |
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| Publish Date | 2012 |
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| Journal Name | INTERNATIONAL SYMPOSIUM ON MATERIALS SCIENCE AND INNOVATION FOR SUSTAINABLE SOCIETY: ECO-MATERIALS AND ECO-INNOVATION FOR GLOBAL SUSTAINABILITY (ECO-MATES 2011) |
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| Citation | 7 |
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| Abstract | We performed first-principles simulations based on the density functional theory for investigations on the atomic geometry of La2GeO5, 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., sp(2)- or sp(3)-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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| Publish Type | Book in series |
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| Publish Year | 2012 |
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| Page Begin | (not set) |
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| Page End | (not set) |
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| Issn | 1742-6588 |
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| Eissn | 1742-6596 |
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| Url | https://www.webofscience.com/wos/woscc/full-record/WOS:000307653600012 |
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| Author | WAHYU TRI CAHYANTO, S.Si, M.Si, Ph.D |
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| File | 19478.pdf |
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