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

Andrew Supka, Marco Fornari

Research output: Contribution to journalArticlepeer-review

Abstract

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 × 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.

Original languageEnglish
Pages (from-to)74-80
JournalEngineering
Volume10
StatePublished - Mar 2022

Fingerprint

Dive into the research topics of 'Two-Layer High-Throughput: Effective Mass Calculations Including Warping'. Together they form a unique fingerprint.

Cite this