A simple calculation of energy changes upon stacking fault formation or local crystalline phase transition in semiconductors

We use a simple scheme to calculate the energies of stacking faults, polytypes, and arbitrary stacking sequences in elementary and compound semiconductors. The scheme is based on the calculation of two elementary energies, which can be obtained for each material from the computed difference of energy between its cubic and hexagonal modifications and from the measured or computed energy of a single kind of stacking fault. Formulas are given for faults in both zinc blende and wurtzite structures and for the stacking sequences that occur during the transformation of one phase into the other. This applies in particular to nanowires, where such faults and sequences are frequently encountered. (C) 2008 American Institute of Physics. [DOI: 10.1063/1.3009338]