DFTB Parameters for the Periodic Table: Part III, Spin-Orbit Coupling
Jha G, Heine T (2022)
Publication Type: Journal article
Publication year: 2022
Journal
Book Volume: 18
Pages Range: 4472-4481
Journal Issue: 7
Abstract
Spin-orbit coupling (SOC) is crucially important for the correct description of the electronic structure and transport properties of inorganic semiconductors, and for assessing topological properties as in topological insulators. We present a consistent set of SOC parameters for the density-functional based tight-binding (DFTB) method covering the elements throughout the periodic table. The parameters are based on atomic SOC data calculated at the level of density-functional theory (DFT). We tested these parameters for representative systems with significant SOC, including transition metal dichalcogenide two-dimensional crystals, III-V bulk semiconductors, and topological insulators. Our parameterization opens the door for DFTB-based electronic structure and transport calculations of very large systems, such as twisted van der Waals heterostructures.
Involved external institutions
Germany (DE)How to cite
APA:
Jha, G., & Heine, T. (2022). DFTB Parameters for the Periodic Table: Part III, Spin-Orbit Coupling. Journal of Chemical Theory and Computation, 18(7), 4472-4481. https://doi.org/10.1021/acs.jctc.2c00376
MLA:
Jha, Gautam, and Thomas Heine. "DFTB Parameters for the Periodic Table: Part III, Spin-Orbit Coupling." Journal of Chemical Theory and Computation 18.7 (2022): 4472-4481.
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