Tailoring properties of ferroelectric ultrathin films by partial charge compensation

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. (C) 2014 AIP Publishing LLC.