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

In this paper, we perform two-layer high-throughput calculations. In the first layer, which involves changing the crystal structure and/or chemical composition, we analyze selected III-V semiconductors, filled and unfilled skutterudites, as well as rock salt and layered chalcogenides. The second layer searches the full Brillouin zone (BZ) for critical points within 1.5 eV (1 eV =1.602176 x 10-19 J) of the Fermi level and characterizes those points by computing the effective masses. We introduce several methods to compute the effective masses from first principles and compare them to each other. Our approach also includes the calculation of the density-of-states effective masses for warped critical points, where traditional approaches fail to give consistent results due to an underlying non-analytic behavior of the critical point. We demonstrate the need to consider the band structure in its full complexity and the value of complementary approaches to compute the effective masses. We also provide computational evidence that warping occurs only in the presence of degeneracies. (c) 2022 THE AUTHORS. Published by Elsevier LTD on behalf of Chinese Academy of Engineering and Higher Education Press Limited Company. This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/).

Automated summary

This paper presents a two-layer high-throughput calculation method. In the first layer, crystal structure and chemical composition changes of selected III-V semiconductors, skutterudites, rock salt, and layered chalcogenides are analyzed. The second layer searches for critical points within 1.5 eV of the Fermi level in the full Brillouin zone and characterizes them by computing the effective masses. The study highlights the importance of considering the complexity of the band structure and using complementary approaches to compute effective masses.