Perovskite-Films for ANti-ferroelectric DieLectrics (PFANDL)

Due to their double-hysteresis loops and low losses, anti-ferroelectric (AFE) perovskites hold promise for storing a large amount of recoverable energy. However, only a few Pb-free AFE materials are known and these exhibit rather small recoverable energy due to moderate values of maximum polarization and breakdown field. Moreover, they show AFE behavior mainly as bulk ceramics. On the other hand, thin films are key to a high-throughput design approach and high flexibility for miniaturization. PFANDL will develop a theoretical toolkit and employ it for investigating and predicting the structure-property relationships in Pb-free AFE materials, both for bulk and thin films. The toolkit will include multi-scale modeling, from quantum to phenomenological methods. The simulations will be closely coordinated with cutting-edge material synthesis and characterization. A series of thin films will be produced using Pulsed-Laser Deposition, with different chemistry, thickness, clamping and strain. They will be analyzed by advanced microstructural and spectroscopic methods.