Recursion method for electron and phonon spectra of Si with stacking faults

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Abstract
The authors have calculated the local densities of states of the electron and phonon spectra of Si with stacking faults by the recursion method. The stacking fault energy and the width in which the local densities of states are changed by the stacking fault are calculated to be 48 mJ m-2 and 17.94 AA respectively, in good agreement with the experimental value 51+or-5 mJ m-2 and 18 AA. It turns out that the stacking fault energy comes almost entirely from the electrons. The stacking faults scatter the electrons and phonons in about ten atom layers. The stacking faults affect mainly the high energy valence band and exhibit a small attraction or repulsion to the electron at certain energies. The local energy converges far more quickly than the local density of states and a method is proposed to avoid errors in the numerical recursion calculation.