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Shear and breathing modes of layered materials
Giovanni Pizzi, Silvia Milana, Andrea C. Ferrari +2
Layered materials (LMs), such as graphite, hexagonal boron nitride, and transition-metal dichalcogenides, are at the centre of an ever increasing research effort, due to their scie…
Remote free-carrier screening to boost the mobility of Fröhlich-limited 2D semiconductors
Thibault Sohier, Marco Gibertini, Matthieu Verstraete
Van der Waals heterostructures provide a versatile tool to not only protect or control, but also enhance the properties of a 2D material. We use ab initio calculations and semi-ana…
Magnetism and stability of all primitive stacking patterns in bilayer chromium trihalides
Marco Gibertini
Chromium trihalides, CrX (with X = Cl, Br, I), are a family of layered magnetic materials that can be easily exfoliated to provide ferromagnetic monolayers. When two layers are…
Profiling novel high-conductivity 2D semiconductors
Thibault Sohier, Marco Gibertini, Nicola Marzari
When complex mechanisms are involved, pinpointing high-performance materials within large databases is a major challenge in materials discovery. We focus here on phonon-limited con…
Gate-tunable imbalanced Kane-Mele model in encapsulated bilayer jacutingaite
Louk Rademaker, Marco Gibertini
We study free, capped and encapsulated bilayer jacutingaite PtHgSe from first principles. While the free standing bilayer is a large gap trivial insulator, we find that the…