Fig. 12: Phonon dispersion and density of states (DOS) of the stable (ω > 0) phonons for BaTiO3 calculated using finite differences with a 4 × 4 × 4 q-mesh for.
From: Thermodynamics and dielectric response of BaTiO3 by data-driven modeling
a The 5-atom rhombohedral ground state and b the 5-atom cubic structure (high-symmetry k-point labels from ref. 146). We compare the GAP predictions with the DFT calculations without long-range electrostatic contributions, i.e., without LO-TO splitting. The vertical dashed lines indicate the explicitly calculated q-points.
