Band structures and ${\mathbb{Z}}_2$ invariants of two-dimensional transition metal dichalcogenide monolayers from fully-relativistic Dirac-Kohn-Sham theory using Gaussian-type orbitals

Marius Kadek, Baokai Wang, Marc Joosten +5

Two-dimensional (2D) materials exhibit a wide range of remarkable phenomena, many of which owe their existence to the relativistic spin-orbit coupling (SOC) effects. To understand…