New “Irreducible Wedge” for Scattering Rate Calculations in Full-Zone Monte Carlo Simulations

Abstract

To facilitate the implementation of accurate Brillouin zone integration codes for diamond-type semiconductors such as Si we have constructed a new “irreducible wedge” to be used in conjunction with tetrahedral k-space interpolations. This new wedge, defined by the vertices (000), (100), (110) and (121212) (normalized to |X| = 1), spans portions of the first three Brillouin zones and contains the equivalent of 1/48 of a Brillouin zone volume. Simple symmetry arguments may be used to establish the equivalency of this new wedge with the standard irreducible wedge.