Figure3
![Zentropy theory for accurate prediction of free energy, volume, and thermal expansion without fitting parameters](https://image.oaes.cc/2b7a7ba4-71bc-4f38-a0d5-c8211f25808f/MICROSTRUCTURES4056-3.jpg)
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.