Density Functional Theory for 2D Transition-Metal Dichalcogenides with Extended Hubbard Parameters
Accurate modelling of the band-edge electronic structure of transition metal dichalcogenides (TMDs), such as MoS$_2$, is essential for understanding their optical, electronic and spintronic properties and enabling future applications. Here, we supplement the standard PBE exchange-correlation functional with on-metal ($...
Xue Li, Suad Alshammari, I. Rozhansky et al.
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