What Determines the Critical Electric Field of AFE-to-FE in Pb(Zr,Sn,Ti)O3-Based Perovskites?

Electric-field-induced antiferroelectric-ferroelectric (AFE-FE) phase transition is a prominent feature of antiferroelectric (AFE) materials. The critical electric field of this phase transition is crucial for the device performance of AEFs in many applications, but the determining factor of the critical electric field is still unclear. Here, we have established the correlation between the underlying structure and the critical electric field by using in situ synchrotron X-ray diffraction and high-resolution neutron diffraction in Pb(Zr,Sn,Ti)O3-based antiferroelectrics. It is found that the critical electric field is determined by the angle between the average polarization vector in the incommensurate AFE state and the [111]P polarization direction in the rhombohedral FE state. A large polarization rotation angle gives rise to a large critical electric field. Further, density functional theory (DFT) calculations corroborate that the lower energy is required for driving a smaller angle polarization rotation. Our discovery will offer guidance to optimize the performance of AFE materials.

Automated summary

The correlation between the underlying structure and the critical electric field in Pb(Zr,Sn,Ti)O3-based antiferroelectrics has been established using in situ synchrotron X-ray diffraction and high-resolution neutron diffraction. It is found that the critical electric field is determined by the angle between the average polarization vector in the incommensurate antiferroelectric state and the [111]P polarization direction in the rhombohedral ferroelectric state. A large polarization rotation angle results in a large critical electric field. Density functional theory (DFT) calculations further support that a smaller angle polarization rotation requires lower energy. Our discovery provides guidance for optimizing the performance of antiferroelectric materials.