TY - JOUR
T1 - Two-Layer High-Throughput
T2 - Effective Mass Calculations Including Warping
AU - Supka, Andrew
AU - Mecholsky, Nicholas A.
AU - Buongiorno Nardelli, Marco
AU - Curtarolo, Stefano
AU - Fornari, Marco
N1 - Funding Information:
The authors would like to thank Lorenzo Resca for helpful discussions regarding the symmetry properties of the Brillouin zones, along with other aspects concerning warping. This work was performed in part through computational resources and services provided by the Institute for Cyber-Enabled Research at Michigan State University. Nicholas A. Mecholsky would like to acknowledge financial support from the Vitreous State Laboratory. Andrew Supka, Nicholas A. Mecholsky, Marco Buongiorno Nardelli, Stefano Curtarolo, and Marco Fornari declare that they have no conflict of interest or financial conflicts to disclose.
Funding Information:
The authors would like to thank Lorenzo Resca for helpful discussions regarding the symmetry properties of the Brillouin zones, along with other aspects concerning warping. This work was performed in part through computational resources and services provided by the Institute for Cyber-Enabled Research at Michigan State University. Nicholas A. Mecholsky would like to acknowledge financial support from the Vitreous State Laboratory.
Publisher Copyright:
© 2022 Chinese Academy of Engineering
PY - 2022/3
Y1 - 2022/3
N2 - 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.
AB - 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.
KW - Band warping
KW - Effective mass
KW - Electronic structure
KW - High-throughput
UR - http://www.scopus.com/inward/record.url?scp=85127325769&partnerID=8YFLogxK
U2 - 10.1016/j.eng.2021.03.031
DO - 10.1016/j.eng.2021.03.031
M3 - Article
AN - SCOPUS:85127325769
SN - 2095-8099
VL - 10
SP - 74
EP - 80
JO - Engineering
JF - Engineering
ER -