Fig. 2: Summary of the screening process and number of structures in output at each step.
From: Candidate ferroelectrics via ab initio high-throughput screening of polar materials
a Subsets of candidate ferroelectric materials found during our screening and their size. Starting from the initial entries in the MP, filters on the number and type of elements are applied; PSEUDO is used to generate the nonpolar reference; and an automated workflow (WF) is used to compute the polarization and the polar-nonpolar phase energy difference. b Subsequent classification based on the polar-nonpolar phase energy difference, polarization, ICSD ids, and synthesizability (as computed following prior work42). In the charts, the abbreviations e.a.h., Eg, FeDB, #elements, no rare-earths, #sites, P, and ΔE stand for the energy above hull, the electronic band gap, the database of ferroelectrics in ref. 35, the number of elements, rare-earth elements are excluded, the number of elements, the polarization, and the polar-nonpolar energy difference, respectively. Paired and not paired refer to polar-nonpolar pairs present or not in the FeDB.
