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Sr substitution effects on atomic and local electronic structure of Ca2AlMnO5+δ

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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 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)
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)

Submitter: 國貞 雄治

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