Figure3
Figure 3. Predicted energy-volume curves of PbTiO3 at 0 K for FEG, 90 DW, and 180 DW configurations, respectively. The filled circles are from DFT-based calculations using the LDA exchange-correlation functional, while the curves were fitted using the third-order Birch Murnaghan equation of states (EOS). The open circles represent the energy minimum from EOS fitting.
