Author

Vladimir Falko

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#edge computing Preprint Oct 2026

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. · 0 citations

Preprint Aug 2026

Moir\'e-induced lattice reconstruction at buried atomic interfaces

Atomic reconstruction at twisted two-dimensional interfaces governs many of their emergent optical, electronic, and mechanical properties, including sliding ferroelectricity. Despite recent progress in understanding lattice reconstruction in suspended twisted bilayers, structural changes at van der Waals heterointerfac...

N. Clark, Frederick Allars, Isaac Soltero et al. · 0 citations