6 citations · 9 across the 5 of their papers we have counts for
7 papers
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…
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…
Atomic imaging of 2D transition metal dihalides
Wendong Wang, Gareth R. M Tainton, Nick Clark +14
Transition metal di-iodides such as FeI2, NiI2 and CoI2 are an emerging class of 2D magnets exhibiting rich and diverse magnetic behaviour, but their study at the monolayer limit h…
Magnetoelastic coupling in intercalated transition metal dichalcogenides
A. Kar, R. Basak, Xue Li +27
The large van der Waals gap in transition metal dichalcogenides (TMDs) offers an avenue to host external metal atoms that modify the ground state of these 2D materials. Here, we ex…
Gate-tunable band-edge in few-layer MoS
Michele Masseroni, Isaac Soltero, James G. Hugh +9
Transition metal dichalcogenides (TMDs) have garnered significant research interest due to the variation in band-edge locations within the hexagonal Brillouin zone between single-l…
Ferroelectric Properties of van der Waals Chalcogenides: DFT perspective
Xue Li, James G. McHugh, Vladimir I. Falko
Layered materials with non-centrosymmetric stacking order are attracting increasing interest due to the presence of ferroelectric polarization, which is dictated by weak interlayer…
Two-dimensional electrons at mirror and twistronic twin boundaries in van der Waals ferroelectrics
James G. McHugh, Xue Li, Isaac Soltero +1
Semiconducting transition metal dichalcogenides (MX) occur in 2H and rhombohedral (3R) polytypes, respectively distinguished by anti-parallel and parallel orientation of consec…