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- W2488457130 abstract "Density functional theory and group-theoretical methods are used to explore the origin for ferroelectricity in cation ordered ${mathrm{LaSrMnO}}_{4}$ with the Ruddlesden-Popper structure. The equilibrium phase exhibits the polar $Pca{2}_{1}$ space group where small polar displacements of ${d}^{4}phantom{rule{0.28em}{0ex}}{mathrm{Mn}}^{3+}$ coexist with antiferrodistortive octahedral rotations and Jahn-Teller distortions. We find that the octahedral rotations and Jahn-Teller distortion stabilize the polar structure and induce polar displacements through high-order anharmonic interactions among the three modes, making ${mathrm{LaSrMnO}}_{4}$ a hybrid-improper ferroelectric material. The rotations result from the ionic size mismatch between $A$ cations and Mn whereas the Jahn-Teller distortions are energetically favored owing to the coupling between the local ${e}_{g}$ orbital polarization of the two nearest-neighboring Mn cations in the two-dimensional ${mathrm{MnO}}_{2}$ sheets. Our results indicate that anharmonic interactions among multiple centric modes can be activated by cation ordering to induce polar displacements in layered oxides, making it a reliable approach for realizing acentric properties in artificially constructed materials." @default.
- W2488457130 created "2016-08-23" @default.
- W2488457130 creator A5007838414 @default.
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- W2488457130 date "2015-07-02" @default.
- W2488457130 modified "2023-10-16" @default.
- W2488457130 title "Ferroelectricity from coupled cooperative Jahn-Teller distortions and octahedral rotations in ordered Ruddlesden-Popper manganates" @default.
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- W2488457130 doi "https://doi.org/10.1103/physrevb.92.014102" @default.
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