Scientific Achievement

Researchers in the Materials Project Program applied a new automatic workflow for calculating ferroelectric properties to a set of compounds that could not be studied with previously-existing methods, revealing over 100 new potential ferroelectrics which are likely to be synthesizable and stable. 

Significance and Impact

Discovering new synthesizable and stable ferroelectrics is crucial for identifying performance-optimizing materials for a wide variety of current and emerging technologies, from tunable capacitors to next-generation transistors.

Research Details

• Developed a fully-automated, high-throughput, pseudosymmetry-based tool for generating nonpolar “parent” crystal structures from polar structures
• The full workflow with our extended ferroelectric analysis capabilities has been made available for public use via the atomate and pymatgen python packages

Publication Details

F. Ricci, S. E. Reyes-Lillo, S. A. Mack, J. B. Neaton, NPJ Computational Materials (2024).

DOI: 10.1038/s41524-023-01193-3

Work was performed in part at the NERSC.