Emergence of ferroelectricity in antiferroelectric nanostructures.

First-principles-based finite-temperature simulations are used to predict the emergence of ferroelectricity in antiferroelectric nanostructures made of PbZrO3. The phenomenon is expected to occur in antiferroelectric nanodots, nanowires, and thin films with good surface charge compensation and can be explained by the recently proposed surface effect. Our computations provide a microscopic insight into the equilibrium phases, phase competition, and electrical properties of PbZrO3 nanostructures. The dependence of these properties on the electrical boundary conditions and nanostructure size is investigated.

Electrocaloric effect in ferroelectric nanowires from atomistic simulations.

Electrocaloric effect is presently under active investigation owing to both the recent discoveries of giant electrocaloric effects and its potential for solid state cooling applications. We use first-principles-based direct simulations to predict the electrocaloric temperature change in ferroelectric ultrathin nanowires. Our findings suggest that in nanowires with axial polarization direction the maximum electrocaloric response is reduced when compared to bulk, while the room temperature electrocaloric properties can be enhanced by tuning the ferroelectric transition temperature. The potential of ferroelectric nanowires for electrocaloric cooling applications is discussed.

Terahertz sensing using ferroelectric nanowires.

Molecular dynamics simulations are used to study the interaction of ferroelectric nanowires with terahertz (THz) Gaussian-shaped pulses of electric field. The computational data indicate the existence of two interaction scenarios that are associated with 'lossless' and dissipative, or 'lossy', interaction mechanisms. A thermodynamical approach is used to analyze the computational data for a wide range of THz pulses. The analysis establishes the foundation for understanding the nanowires' response to the THz pulses and reveals the potential of ferroelectric nanowires to function as nanoscale sensors of THz radiation. Various aspects of this THz nanosensing are analyzed and discussed.

Nanodynamics of ferroelectric ultrathin films.

The nanodynamics of ferroelectric ultrathin films made of PbTi(0.6)Zr(0.4)TiO(3) alloy is explored via the use of a first-principles-based technique. Our atomistic simulations predict that the nanostripe domains which constitute the ground state of ferroelectric ultrathin films under most electric boundary conditions oscillate under a driving ac field. Furthermore, we find that the atomically thin wall, or nanowall, that separates the nanodomains with different polarization directions behaves as an elastic object and has a mass associated with it. The nanowall mass is size-dependent and gives rise to a unique size-driven transition from resonance to relaxational dynamics in ultrathin films. A general theory of nanodynamics in such films is developed and used to explain all computational findings. In addition, we find an unusual dynamical coupling between nanodomains and mechanical deformations that could potentially be used in ultrasensitive electromechanical nanosensors.