Basal stacking faults and (10&1macr;2) twin energies by a semi‐empirical tight‐binding method for zinc and cadmium

Abstract

AbstractThe study of extended defects requires atomic modelisation able to give theoretical values characterizing the defects to be compared to experimental observations. In the case of zinc and cadmium which are hexagonal metals with high c/a ratio, such a comparison is still controversial due to the difficulty of using known potentials. A previously developed semi‐empirical tight‐binding method is now applied to calculate the energy of extended defects in Zn and Cd. A good correlation is obtained for hypothetical polytypes and for basal stacking faults. For the (10&1macr;2) twin, two possible interfaces are found and discussed with respect to the experimental results. (© 2004 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)