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Sr substitution effects on atomic and local electronic structure of Ca2AlMnO5+δ
| Title: | Sr substitution effects on atomic and local electronic structure of Ca2AlMnO5+δ |
| Authors: | Kunisada, Yuji Browse this author | | Saito, Genki Browse this author →KAKEN DB | | Hayami, Kazuki Browse this author | | Nomura, Takahiro Browse this author | | Sakaguchi, Norihito Browse this author →KAKEN DB |
| Keywords: | brownmillerite oxide | | density functional theory | | Jahn-Teller distortion | | oxygen storage material |
| Issue Date: | Jan-2019 |
| Publisher: | John Wiley & Sons |
| Journal Title: | Surface and interface analysis |
| Volume: | 51 |
| Issue: | 1 |
| Start Page: | 65 |
| End Page: | 69 |
| Publisher DOI: | 10.1002/sia.6549 |
| Abstract: | We performed the first-principle calculations based on spin-polarized density functional theory to investigate the Sr substitution effects on the atomic and local electronic structure of Ca2AlMnO5+delta. The ionic radius of Sr2+ is larger than that of Ca2+; thus, the lattice expansion occurs with Sr substitution. From the total energy calculations, we found that Sr substitution makes the oxygen-absorbed phase unstable and realizes the lower operation temperature. From the point of atomic structure, Sr substitution lengthens the bond length between Mn and O atoms connecting Mn and Al atoms in Al tetrahedral (OMn-Alt) in oxygen-absorbed phase, because the large Sr2+ prevents the release of the Jahn-Teller distortion. We also found that the covalent bonding between Mn and OMn-Alt atoms weaken with Sr substitution by the local electronic structure analysis, which results in the unstable oxygen-absorbed phase and weak prepeak and main peak intensity near the onset of O-K edge ELNES of OMn-Alt atoms. |
| Rights: | This is the peer reviewed version of the following article: Kunisada Y, Saito G, Hayami K, Nomura T, Sakaguchi N. Sr substitution effects on atomic and local electronic structure of Ca2AlMnO5+δ. Surf Interface Anal. 2019;51:65–69. , which has been published in final form at https://doi.org/10.1002/sia.6549. This article may be used for non-commercial purposes in accordance with Wiley Terms and Conditions for Use of Self-Archived Versions. |
| Type: | article (author version) |
| URI: | http://hdl.handle.net/2115/76445 |
| Appears in Collections: | エネルギー・マテリアル融合領域研究センター (Center for Advanced Research of Energy and Material) > 雑誌発表論文等 (Peer-reviewed Journal Articles, etc)
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Submitter: 國貞 雄治
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