Fig. 3. Atomic resolution and calculation of polarons.
a Atomic resolution (Vs = −1 V, It = 100 pA) of type-I (down) polaron. b Atomic resolution (Vs = −0.2 V, It = 50 pA) of type-I (up) polaron. c Atomic resolution (Vs = 1.4 V, It = 10 pA) of type-II polaron. Insets images are simulated DFT images for corresponding polarons. d, e Lattice distortions and polaronic charge densities of (d) Co-centered and (e) Cl-centered polarons. Those small lattice distortions are beyond the resolution of STM. f, g Top view and (h, i) side view of the charge densities of Co-centered and Cl-centered polarons, plotted with an iso-surface of 0.01e/Å3. j, k Density of states projected on each species for Co-centered and Cl-centered polarons, with the polaronic state indicated with the black box.