Accelerating ferroelectric materials discovery through high-throughput first-principles screening and experimental validation

Abstract

Abstract We conducted high-throughput screening of ferroelectrics using first-principles calculations based on an existing crystal structure database. We focused on nonpolar structures with polar instability, to efficiently screen materials for their potential to undergo ferroelectric phase transitions from oxide materials in crystal structure databases. Our screening criteria included computational feasibility (excluding partial occupation), the absence of hazardous elements, and a maximum of 250 atoms in the conventional cell. Through this screening, we identified 47 ferroelectric candidates, 8 of which have already been reported as ferroelectrics. To validate our screening approach, we synthesized and evaluated several candidate materials with Dion-Jacobson-type structures and measured their dielectric and ferroelectric properties. Although the ferroelectric behavior was not initially identified in these materials, our experiments confirmed their properties. 
Finally, we discovered a new ferroelectric material, CsCa2Nb3O10, which exhibited a ferroelectric phase transition at 28 K, clearly demonstrating the effectiveness of our screening strategy.