Fig. 3: Main classification of the potential ferroelectrics in the dataset.
From: Candidate ferroelectrics via ab initio high-throughput screening of polar materials
Computed polarization P (μC cm−2) and the polar-nonpolar phase energy difference ΔE (meV per atom) of polar compounds in the present dataset. Three tiers are highlighted according to the energy difference: the green tier contains potential ferroelectrics that are similar to common ferroelectrics; the orange tier contains polar materials where the energy difference could be tuned, and ferroelectricity appears, as it happens for AlN with Sc doping; the red tier contains polar materials with an energy difference that may be too high to allow ferroelectricity. The dashed box encloses a subset of materials most relevant as ferroelectrics and considered in the ranking and literature search. The negative values of the energy difference represent cases where the nonpolar reference structure has lower energy than the polar phase. Values of the ΔE and P for BaTiO3, PbTiO3, LiNbO3, BiFeO3, YMnO3, HfO235,45, GaFeO346, AlN, Al0.5Sc0.5N47, ZnO48, GaN (present work) are reported for comparison.
