Potential High-Temperature Piezoelectric Ceramics with Remarkable Performances Enhanced by the Second-Order Jahn–Teller Effect

Herein, the second-order Jahn–Teller effect was applied to the design of the bismuth ferrite-based ceramics. A large distortion of an electron structure arranged along the z axis and an asymmetric distribution of charge density were calculated in 0.80(0.725BiFeO3–0.275BaTiO3)–0.20PT (0.20 PT) based on the density functional theory, indicating good ferro/piezoelectric properties. The top experimental polarization of 36.89 μC/cm2, optimal d33 value of 258 pC/N measured at room temperature, and ultrahigh d33 value of 303 pC/N measured at 370 °C were obtained at 0.20 PT, thereby further confirming the calculations. Furthermore, a high Curie point of 488 °C, as well as outstanding temperature stability ranging from room temperature to 430 °C of the 0.20 PT ceramic was observed. The domain of the 0.20 PT exhibited greater order and smaller size, resulting in easy switching when applying voltage. The distorted electron structure, plumb grains, ordered and easily switchable domains, and coexistences of tetragonal (T) and rhombohedral (R) phases contributed to the large piezoelectric constant of the 0.2 PT ceramic. BFBT-xPT ceramics are potentially promising for high-temperature piezoelectric field applications.