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• W3202134520 abstract "Oxide superlattices have drawn great attention owing to the intriguing coupling among elastic, electrical, and magnetic orderings at the interfaces and the emergence of improper ferroelectricity. Here, superlattices composed of hexagonal $mathrm{LuFe}{mathrm{O}}_{3}$ $(mathrm{h}text{ensuremath{-}}mathrm{LuFe}{mathrm{O}}_{3})$ and $mathrm{Lu}{mathrm{Fe}}_{2}{mathrm{O}}_{4}$ are investigated via density functional theory calculations. h-$mathrm{LuFe}{mathrm{O}}_{3}$ is a well-known multiferroic material that is stable only in thin film or doped bulk state, while $mathrm{Lu}{mathrm{Fe}}_{2}{mathrm{O}}_{4}$ is a charge ordered (CO) material where the existence of ferroelectricity is still a controversy. We have found that the CO-induced polarizations in $mathrm{Lu}{mathrm{Fe}}_{2}{mathrm{O}}_{4}$ layers coexist with the geometric polarizations in $mathrm{h}text{ensuremath{-}}mathrm{LuFe}{mathrm{O}}_{3}$ layers in the ${(mathrm{Lu}{mathrm{Fe}}_{2}{mathrm{O}}_{4})}_{m}/{(mathrm{LuFe}{mathrm{O}}_{3})}_{n}$ superlattices with different periodicities, and the ferroelectric states are generally preferred over the antiferroelectric states for $mathrm{Lu}{mathrm{Fe}}_{2}{mathrm{O}}_{4}$ in superlattices. The out-of-plane polarizations in h-$mathrm{LuFe}{mathrm{O}}_{3}$ and $mathrm{Lu}{mathrm{Fe}}_{2}{mathrm{O}}_{4}$ layers tend to be aligned in parallel, and the overall polarization increases with the ratio of $mathrm{h}text{ensuremath{-}}mathrm{LuFe}{mathrm{O}}_{3}$. The influence of layered polarizations on the local electrostatic potential is not significant except the detected small trend caused by the CO-induced polarization within a FeO bilayer. Additionally, the local electronic structures show that the Fermi level position in a certain layer can be tuned by the valences of Fe in this layer and the polarization distributions in neighboring layers. $mathrm{Lu}{mathrm{Fe}}_{2}{mathrm{O}}_{4}$ layers sandwiched between thick $mathrm{h}text{ensuremath{-}}mathrm{LuFe}{mathrm{O}}_{3}$ layers are more susceptible. The calculated configurations of the superlattices are supported by atomic-resolution transmission electron microscopy experiments. Our results pave the way for tunable ferroelectricity in superlattice systems and create a playground for manipulating the coupling between various degrees of freedom." @default.
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• W3202134520 date "2021-09-27" @default.
• W3202134520 modified "2023-10-15" @default.
• W3202134520 title "Interplay between charge ordering and geometric ferroelectricity in LuFe2O4/LuFeO3 superlattices" @default.
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• W3202134520 doi "https://doi.org/10.1103/physrevmaterials.5.094412" @default.
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