9th Users' Conference of IT4Innovations

Session

Users' Talks IV

31 Oct 2025, 09:30

atrium (IT4Innovations)

255. CrSBr-MoS$_2$ Heterostructures and the Limits of VASP Parallelization

Athanasios Koliogiorgos (Charles University)

31/10/2025, 09:30

Materials Science (e.g. Computational/Theoretical/Physical Chemistry, Soft Matter, Polymer Research)

User's talk

CrSBr-MoS$_2$ heterostructures combine the properties of the antiferromagnetic semiconductor CrSBr and the TMD semiconductor MoS$_2$, yielding a promising platform for spintronic and optoelectronic applications. In connection with experimental work, we present a comprehensive computational investigation of this specific heterostructure. Using density functional theory (DFT) with both PBE and...

283. Nanowear in molybdenum disulfide studied by molecular dynamics simulations

Dr Paolo Nicolini (FZU - Institute of Physics of the Czech Academy of Sciences)

31/10/2025, 09:50

Materials Science (e.g. Computational/Theoretical/Physical Chemistry, Soft Matter, Polymer Research)

User's talk

Molybdenum disulfide (MoS$_2$) is a layered material that has been used as a solid lubricant for decades[1]. The experimental verification of superlubricity in the early nineties for crystalline MoS$_2$ coatings in ultrahigh vacuum conditions[2] sparked again the interest for such a material. Since then, a lot of effort has been devoted in order to understand (and possibly control) the complex...