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cond-mat.mes-hall2026
Density Functional Theory for 2D Transition-Metal Dichalcogenides with Extended Hubbard Parameters
Xue Li, Suad Alshammari, Igor Rozhansky +3
Accurate modelling of the band-edge electronic structure of transition metal dichalcogenides (TMDs), such as MoS, is essential for understanding their optical, electronic and s…
cond-mat.mes-hall2026
Refined DFT recipe and renormalisation of band-edge parameters for electrons in monolayer MoS informed by the measured spin-orbit splitting
Igor Rozhansky, Michele Masseroni, Ricardo Pisoni +6
Conduction band-edge spin-orbit splitting (SOS) in monolayer transition metal dichalcogenides determines a competition between bright and dark excitons and sets conditions for spin…