Theory-guided experimental optimization of high-efficiency ceramic capacitor

To achieve high-efficiency (> 96%) and good energy-storage density (>3 J/cm³), we integrate density-functional theory (DFT) and geometric nonlinear transformation theory and estimate lattice mismatch to guide experiment synthesis to eliminate drawbacks in AFE dielectrics. Hysteresis loss (?E) is dominated by lattice mismatch between AFE-FE regions causing interfacial defects and distortions that hinder motion of AFE-FE interface during transition. So, using this combined effort, we successfully reduce electric-field-induced phase-transition hysteresis (<3 kV/cm), improve AFE-to-FE stability (fields >200 kV/cm), increase cyclic fatigue (10⁸ cycles cycles), and optimize of composition in 7-dimensitonal perovskite (Pb,Sr,Ba,La,)(Zr,Sn,Ti)O₃ to balance stability, hysteresis loss, and maximum critical fields for increased energy density. We demonstrated that further modification with Li⁺ and Bi³⁺ the efficiency can be improved to 96%.