Figure 2
From: Massive Interfacial Reconstruction at Misfit Dislocations in Metal/Oxide Interfaces
(a) Relaxed structure of the Fe/Y2O3 interface. The misfit dislocation is indicated by the dotted lines while the shaded rectangular box indicates the interfacial Fe layer. (b) Vacancy formation energy at Fe sites within the interfacial Fe layer. The red box indicates the dislocation region. It is observed that the vacancy formation energy at certain sites is negative, i.e. a vacancy will form spontaneously at those interfacial iron sites at T = 0 K. (c) Plot of vacancy formation energy vs. excess Bader charge (in terms of electrons) of iron atoms (compared to bulk iron) at the interface within the ideal structure with no point defects.
