Density of states of Cu with stacking faults

Abstract The density of states (DOSs) of Cu with stacking faults was calculated using the DV-Xα method employing 13-atom fcc and hcp clusters. A fcc sequence was contaminated with a hcp sequence when stacking faults were introduced in the former. The calculated DOSs near Fermi edge were characterized with closely separated two peaks in the case of the fcc. On the other hand, separation of the peaks became larger (0.21 eV) and the energy level of lower energy peak became shallow in the case of the hcp, where non-negligible amounts of 4p component were found at the lower peak. These results suggested that the valence structure of the fcc on a Cu thin film changed by introducing stacking faults.