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20232025
most citedElectric-field gradients at the nuclei from all-electron, four-component relativistic density-functional theory using Gaussian-type orbitals

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cond-mat.mtrl-sci2023

Band structures and 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…