Fig. 10: Temperature and pressure dependence of the imaginary part of the dielectric response spectrum, all computed in the cubic phase on a 4 × 4 × 4 supercell.
From: Thermodynamics and dielectric response of BaTiO3 by data-driven modeling
For each two pressures, spectra computed at different temperatures are displayed on the same graph, vertically offset from one another for clarity. The units of the y-axis are arbitrary, though all spectra on the same plot have the same scale. While the increase in temperature broadens the main peak and shifts it to higher frequencies, the negative pressure instead shifts the main peak to lower frequencies for a given temperature (i.e., closer to the experiment, as well as the theoretical calculations of ref. 25).
