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- W2890121480 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 Ca 2 AlMnO 5+δ . The ionic radius of Sr 2+ is larger than that of Ca 2+ ; 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 (O Mn‐Alt ) in oxygen‐absorbed phase, because the large Sr 2+ prevents the release of the Jahn‐Teller distortion. We also found that the covalent bonding between Mn and O Mn‐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 O Mn‐Alt atoms." @default.
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- W2890121480 date "2018-09-13" @default.
- W2890121480 modified "2023-09-26" @default.
- W2890121480 title "Sr substitution effects on atomic and local electronic structure of Ca<sub>2</sub> AlMnO<sub>5+δ</sub>" @default.
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- W2890121480 doi "https://doi.org/10.1002/sia.6549" @default.
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