Two-Layer High-Throughput: Effective Mass Calculations Including Warping

In this paper, we perform two-layer high-throughput calculations. the first layer, which involves changing crystal structure and/or chemical composition, analyze selected III–V semiconductors, filled and unfilled skutterudites, as well rock salt layered chalcogenides. The second layer searches full Brillouin zone (BZ) for critical points within 1.5 eV (1 = 1.602176 × 10?19 J) of Fermi level characterizes those by computing effective masses. We introduce several methods to compute masses from principles compare them each other. Our approach also includes calculation density-of-states warped points, where traditional approaches fail give consistent results due an underlying non-analytic behavior point. demonstrate need consider band in its complexity value complementary provide computational evidence that warping occurs only presence degeneracies.