Figure 4: A double well potential for PTO, BTO, and KNO for cubic-to-tetragonal transition obtained with using LDA, PBE, PBEsol, and vdW-DF-C09.
From: Towards an accurate description of perovskite ferroelectrics: exchange and correlation effects
The fully optimized cubic structure was initially used for each perovskite. The lattice constants for the DFT optimized cubic structures are listed in the Supplementary information.
