High-throughput workflow for discovery of multiferroic materials based on ab initio calculations

Expanding the catalogue of multiferroics has thus far mostly relied on finely tuning complex perovskite oxides through strain engineering and chemical substitution. While this has been a successful strategy yielding over a dozen new bulk oxide multiferroics, few new classes of multiferroics have been discovered as typical strategies rely on knowledge of structural motifs of known multiferroics. Prior work [1] has developed a high-throughput workflow to screen the Materials Project database for ferroelectrics based on space group symmetry requirements and ab initio calculations. We extend this strategy and develop a workflow to search for candidate polar insulating materials with magnetic order and switchable polarization. Analysis of the trends identified through the search will be discussed.
[1] T.E. Smidt, S.E. Reyes-Lillo, A. Jain, J.B. Neaton, “An Automatically Curated First-Principles Database of Ferroelectrics,” Submitted.