Tailoring properties of ferroelectric ultrathin films by partial charge compensation

Abstract

Partial charge compensation in ferroelectric nanostructures is known to play a critical role in stabilizing equilibrium domain patterns. We use first-principles-based simulations to study the effect of partial charge compensation on the response of polarization to the electric field in PbTiO3 and BaTiO3 ultrathin films. Computational data predict that the response can be altered at the qualitative level by tailoring partial charge compensation. We report an unusual transition from ferroelectric to antiferroelectric to dielectric behavior induced by the change in the amount of compensating charge. Interestingly, films with antiferroelectric features exhibit superior potential for energy storage applications.

Time-Fractional Landau-Khalatnikov Model Applied To Numerical Simulation of Polarization Switching In Ferroelectrics

“…In this instance, the observations indicate that the main characteristics of the hysteresis loop, such as coercive field E c =0 .95 • 10 5 V/m and residual polarization P r =0.24 C/m 2 coincide with the data described in the literature (e.g., [29,54,56,59,60]).…”

Liberating a hidden antiferroelectric phase with interfacial electrostatic engineering

“…In other superlattices of BiFeO 3 and LaFeO 3 , a PbZrO 3 -like antipolar BiFeO 3 phase has been identified and attributed to result from symmetry mismatch and strain (24,25). This is corroborated by additional DFT calculations showing that antiferroelectric phases can be induced from ferroelectrics as a result of interfacial charge (26) and related experimental work on short-period ferroelectric superlattices with confining dielectric layers (2) and short-period antiferroelectrics (27). Here, using DFT, we uncover a metastable antipolar phase.…”

Critical Thickness for Antiferroelectricity inPbZrO3

“…However, it was soon realized that in such ultrathin films the spontaneous polarization does not disappear altogether but rather forms nanodomains which annihilate the depolarizing field [3,4]. Interestingly, such nanodomain structures can be considered as an antipolar, or "antiferroelectric-like", phase of a ferroelectric material as they exhibit double hysteresis loops typical of antiferroelectrics [5,6]. On the other hand, antiferroelectrics appear to demonstrate just the opposite behavior upon scaling down.…”