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- W4225533752 abstract "Ferroelectricity observed in thin film $mathrm{HfO_2}$, either doped with Si, Al, etc. or in the $mathrm{Hf_{0.5}Zr_{0.5}O_2}$ form, has gained great technical significance. However, the soft mode theory faces a difficulty in explaining the origin of such ferroelectricity. In this work, we propose that the 7 cation coordination number of $mathrm{HfO_2/ZrO_2}$ lies at the heart of this ferroelectricity, which stems from the proper ionic radii of Hf/Zr compared with O. Among the numerous compounds with non-centrosymmetric nature, e.g., $mm2$ point group, $mathrm{HfO_2}$ and $mathrm{ZrO_2}$ are special in that they are close to the border of 7 and 8 cation coordination, such that the 8-coordination tetragonal intermediate phase could greatly reduce the switching barrier. Other 7-coordination candidates, including $mathrm{SrI_2}$, TaON, YSBr and YOF are also studied in comparison to $mathrm{HfO_2}$/$mathrm{ZrO_2}$, and six switching paths are analyzed in detail for the $Pca2_1$ phase. A rule of preferred switching path in terms of ionic radii ratio and coordination number has been established. We also show the possible route from ferroelectric $Pca2_1$ phase to monoclinic $P2_1/c$ phase in $mathrm{HfO_2}$, which is relevant to the fatigue phenomenon." @default.
- W4225533752 created "2022-05-05" @default.
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- W4225533752 date "2022-01-01" @default.
- W4225533752 modified "2023-10-16" @default.
- W4225533752 title "Ferroelectricity in $mathrm{HfO_2}$ from a chemical perspective" @default.
- W4225533752 doi "https://doi.org/10.48550/arxiv.2201.00210" @default.
- W4225533752 hasPublicationYear "2022" @default.
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