3 papers
cond-mat.mtrl-sci2025
On the Role of Interlayer Electrons on the Frictional Behavior of Two-Dimensional Electrides
Jingcheng Qi, Giuliana Materzanini, Gian-Marco Rignanese +2
Friction accounts for up to 30% of global energy consumption, underscoring the urgent need for superlubricity in advanced materials. Two-dimensional (2D) electrides are layered mat…
cond-mat.mtrl-sci2025
Lithium Intercalation in the Anisotropic van der Waals Magnetic Semiconductor CrSBr
Kseniia Mosina, Aljoscha Söll, Jiri Sturala +9
Alkali metal intercalation is an important strategy for doping van der Waals materials. Lithium, in particular, was shown to achieve exceptional charge carrier densities, reaching…
cond-mat.mtrl-sci2024
Systematic assessment of various universal machine-learning interatomic potentials
Haochen Yu, Matteo Giantomassi, Giuliana Materzanini +2
Machine-learning interatomic potentials have revolutionized materials modeling at the atomic scale. Thanks to these, it is now indeed possible to perform simulations of \abinitio q…