Nanoscale properties of PbZrO3 nanowires: Phase competition for enhanced energy conversion and storage

Thin antiferroelectric PbZrO3 nanowires simulated using a first-principles-based approach exhibit a strong competition between antiferroelectric and ferroelectric phases. The competition leads to a significant enhancement of energy-storing and converting properties, such as dielectric constant, recoverable energy, efficiency, and piezoelectric response. The temperature evolution of the spontaneous polarization and strain are favorable for the solid-state cooling applications.