Fig. 4: Phase transition of BaTiO3.
The temperature dependence of (a) lattice constants (a, b, and c in gray, red, and blue, respectively), and (b) local polarizations of unit cells in each direction (Px, Py, and Pz in gray, red, and blue, respectively) exhibit notable changes during the phase transitions observed from molecular dynamics simulations on 10 × 10 × 10 supercell of BaTiO3.
