论文标题
$ \ mathrm {hfo_2} $和$ \ mathrm {zro_2} $的$ 180^\ circ $ circ $ circ $ circ $ ferroelectric域壁
Structure of $180^\circ$ ferroelectric domain walls in $\mathrm{HfO_2}$ and $\mathrm{ZrO_2}$
论文作者
论文摘要
我们报告了两种类型的结构，这些结构代表$ \ mathrm {hfo_2} $和$ \ mathrm {zro_2} $中的两种类型的$ 180^\ circ $ circ $ circ $ circ $ circ $ circ $ circ $ circ $ circ $ circ $ circ $ circ $ circ $ circ $ circ $ circ $ circ $ circ $ circ $ circ $ circ $ circ $ circ $ circ $ circ $。我们根据密度功能理论计算以不同宽度的域结构对域结构进行建模。结果揭示了域壁能量和极化对域宽度的依赖性。我们展示了如何从实验观察到的HF原子中确定铁电域的极化方向，尽管缺少有关O原子位置的知识。因此，这两个系列结构提供了更彻底的解释，从而更深入地理解了通过透射电子显微镜进行实验观察。
We report two series of structures representing two types of $180^\circ$ ferroelectric domain walls in $\mathrm{HfO_2}$ and $\mathrm{ZrO_2}$. We model the domain structures with different width by density functional theory calculations. The results reveal the dependency of domain wall energy and polarization on domain width. We show how the directions of polarization of ferroelectric domains can be determined from experimentally observed Hf atoms, despite the fact that the knowledge about the positions of O atoms is missing. The two series of structures thus provide more thorough interpretation and hence deeper understanding of experimental observations by transmission electron microscopy.
