Mechanical stability and charge densities near stacking faults

The electronic structure near (111) twin stacking faults in Cu, Ir, and Al is investigated with the recently developed layer Koringa-Kohn-Rostoker method. The calculated stacking-fault energies are 341 mJ/m² (Ir), 118 mJ/m² (Al), and 58 mJ/m² (Cu), in excellent agreement with experiment. These trends are discussed in terms of changes in local bonding and symmetry at the stacking fault.