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

Publication ,  Journal Article
Supka, A; Mecholsky, NA; Buongiorno Nardelli, M; Curtarolo, S; Fornari, M
Published in: Engineering
March 1, 2022

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.

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Published In

Engineering

DOI

ISSN

2095-8099

Publication Date

March 1, 2022

Volume

10

Start / End Page

74 / 80

Related Subject Headings

  • 40 Engineering
 

Citation

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Supka, A., Mecholsky, N. A., Buongiorno Nardelli, M., Curtarolo, S., & Fornari, M. (2022). Two-Layer High-Throughput: Effective Mass Calculations Including Warping. Engineering, 10, 74–80. https://doi.org/10.1016/j.eng.2021.03.031
Supka, A., N. A. Mecholsky, M. Buongiorno Nardelli, S. Curtarolo, and M. Fornari. “Two-Layer High-Throughput: Effective Mass Calculations Including Warping.” Engineering 10 (March 1, 2022): 74–80. https://doi.org/10.1016/j.eng.2021.03.031.
Supka A, Mecholsky NA, Buongiorno Nardelli M, Curtarolo S, Fornari M. Two-Layer High-Throughput: Effective Mass Calculations Including Warping. Engineering. 2022 Mar 1;10:74–80.
Supka, A., et al. “Two-Layer High-Throughput: Effective Mass Calculations Including Warping.” Engineering, vol. 10, Mar. 2022, pp. 74–80. Scopus, doi:10.1016/j.eng.2021.03.031.
Supka A, Mecholsky NA, Buongiorno Nardelli M, Curtarolo S, Fornari M. Two-Layer High-Throughput: Effective Mass Calculations Including Warping. Engineering. 2022 Mar 1;10:74–80.
Journal cover image

Published In

Engineering

DOI

ISSN

2095-8099

Publication Date

March 1, 2022

Volume

10

Start / End Page

74 / 80

Related Subject Headings

  • 40 Engineering