The ferroelectricity origin, especially the polarization switching mechanism, is of crucial importance for the physics and application of $\mathrm{Hf}{\mathrm{O}}_2$-based ferroelectrics. However, the multiple possibilities of the polarization switching mechanism make a thorough understanding of the ferroelectricity of $\mathrm{Hf}{\mathrm{O}}_2$ still challenging. In this work, based on ab initio molecular dynamics and density functional theory calculations, polarization switching is systematically studied in ${180}^{\circ }$ domain structures with different domain widths. It is found that the polarization switching mode with O atoms not shifting through the Hf atomic planes has a lower switching electric field in the broad domains, while that with O atoms shifting through the Hf atomic planes is dominative in the narrow domains. The triggering electric field of ferroelectric $\mathrm{Hf}{\mathrm{O}}_2$ increases with the decreasing of the domain width. These results are of crucial importance for the understanding of ferroelectricity of $\mathrm{Hf}{\mathrm{O}}_2$-based ferroelectrics with different microscopic structures and the fatigue and wake-up effects under different electric fields.

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• Ferroelectric domains
• Ferroelectricity
• Ferroelectrics
• First-principles calculations