DFTB Parameters for the Periodic Table: Part III, Spin-Orbit Coupling

Gautam Jha, Thomas Heine

Research output: Contribution to journalArticlepeer-review

2 Citations (Scopus)


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.

Original languageEnglish
Pages (from-to)4472-4481
Number of pages10
JournalJournal of Chemical Theory and Computation
Issue number7
Publication statusPublished - 2022 Jul 12

Bibliographical note

Funding Information:
We thank the Center for Information Services and High-Performance Computing (ZIH) at TU Dresden for computational resources. Financial support by SPP 2244 and CRC 1415 is acknowledged.

Publisher Copyright:
© 2022 The Authors. Published by American Chemical Society.

All Science Journal Classification (ASJC) codes

  • Computer Science Applications
  • Physical and Theoretical Chemistry


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