fig2

Figure 2. Defect-induced displacements in metals. (A) Schematic illustration of the distribution of local neighbors around the vacancy site showing the first coordination sphere; (B) Relative atomic displacement with respect to supercell size for different metals (hollow circles indicate a system where defect formation removes all free carriers from the principal conduction band). Relative displacement is calculated with respect to the displacement in the largest supercell for each system.