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Prediction of change in the work functions due to stacking faults in Mg, Ti, Co, Cu and Zn

Authors
Publisher
Elsevier Science & Technology
Identifiers
DOI: 10.1016/s0065-3276(00)37016-2
Keywords
  • Dv-X α
  • Stacking Fault
  • Dos
  • Fcc
  • Hcp

Abstract

Abstract We calculated the density of states (DOSS) of Mg, Ti, Co, Cu and Zn with stacking faults using the DV-X a molecular orbital calculations, employing 13-atom h.c.p. and f.c.c. clusters. Here the stacking faults were prepared by mixing h.c.p. and f.c.c. structures. Our calculations predict that only Cu should show a lowering of its work function when its f.c.c. structure is contaminated with stacking faults, i.e. h.c.p. sequences, while the other metals show no change.

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