Fig. 3: Simulations of local structure and defect formation evolutions with increasing entropy.
From: Colossal permittivity in high-entropy CaTiO3 ceramics by chemical bonding engineering
a–d ELF mappings of CT (a, b) and NSCST (c, d) along different directions. e, f The integrated crystal orbital Hamilton populations (ICOHP) value in a unit bond length (L) of A–O (e) and B–O (f) for CT, CST, and NSCST ceramics, indicating the bond strength changes as the entropy increased. g, h Comparison of defect formation energy (ΔEdefect) (g) and the electric dipole moment (Δp) (h) between CT, CST, and NSCST ceramics.
