Fig. 7: Static dielectric constant of BaTiO3.
From: Thermodynamics and dielectric response of BaTiO3 by data-driven modeling
a Temperature dependence of the static dielectric constant computed for a 4 × 4 × 4 supercell across the orthorhombic, tetragonal, and cubic phases. The phase transition temperatures computed from the chemical potential (see Table 1 are shown as vertical dashed lines. b Supercell-size comparison of dielectric constants computed in the cubic phase, including fits to the Curie–Weiss law Equation (5)—note the log scale on the y-axis. The effective Curie temperature Tc,ε predicted by each fit is shown by the shaded vertical spans and the error bars towards the bottom left of the figure. Error bars show one standard deviation and are computed as described in Supplementary Note 6.
