Figure 9
From: Machine learning and atomistic origin of high dielectric permittivity in oxides
Atomic (node) contributions to dielectric constant with "heatmap" atom coloring as defined in the color bar, evaluated for In-Nb co-doped rutile TiO2 by the trained SchNet model, (a)—side view, (b)—top view. The bond lengths are shown in (b) highlighting in red an optimal Ti–O bond length (about 2.02 Å) to achieve a large εion as presented in Ref.8.
