Fig. 3: Nearly no electron exchange during the Lii diffusion in bulk Si.
From: Transition state redox during dynamical processes in semiconductors and insulators
a Defect formation energy, Efmin, of the stable Lii and its diffusion TS predicted by the fixed-charge and relaxed-charge approaches. Bulk Li is used the chemical potential of Li. Note that the orange and green curves are almost identical. The violet star is an experimental value of the Lii diffusion barrier obtained in the temperature range of 25–125 ˚C32,33. b Comparison of hopping barrier, Eb, predicted by the two approaches
