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

Research output: Contribution to journalResearch articleContributedpeer-review

Contributors

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.

Details

Original languageEnglish
Pages (from-to)4472-4481
Number of pages10
JournalJournal of chemical theory and computation
Volume18
Issue number7
Publication statusPublished - 12 Jul 2022
Peer-reviewedYes

External IDs

PubMed 35737969
unpaywall 10.1021/acs.jctc.2c00376