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Carbon-elastomer composites exhibit complex piezoresistive behaviour that cannot be fully explained by existing macroscopic or microstructural models. In this work, we introduce a network-based modelling methodology to explore the…
We investigate theoretically the adhesion and electronic properties of graphene on a muscovite mica surface using the density functional theory (DFT) with van der Waals (vdW) interactions taken into account (the vdW-DF approach). We found…
Topological phases of matter give rise to exotic physics that can be leveraged for next generation quantum computation and spintronic devices. Thus, the search for topological phases and the quantum states that they exhibit have become the…
The ability to control magnetic interactions at the nanoscale is crucial for the development of next-generation spintronic devices and functional magnetic materials. In this work, we investigate theoretically, by means of many-body…
The collective excitations of electrons in the bulk or at the surface, namely plasmons, play an important role in the properties of materials, and have generated the field of plasmonics. We report the observation of a highly unusual plasmon…
Atomically thin layers of transition metal dichalcogenides (TMDCs) exhibit exceptionally strong Coulomb interaction between charge carriers due to the two-dimensional carrier confinement in connection with weak dielectric screening. The van…
Moir\'e superlattices, engineered through precise stacking of van der Waals (vdW) layers, hold immense promise for exploring strongly correlated and topological phenomena. However, these applications have been held back by the common…
In graphite crystals, layers of graphene reside in three equivalent, but distinct, stacking positions typically referred to as A, B, and C projections. The order in which the layers are stacked defines the electronic structure of the…
Nanoscale superlattices represent a compelling platform for designed materials as the specific identity and spatial arrangement of constituent layers can lead to tunable properties. A number of kinetically-stabilized layered chalcogenide…
Novel materials with nontrivial electronic and photonic band topology are crucial for realizing novel devices with low power consumption and heat dissipation, and quantum computing free of decoherence. Here using first-principles approach,…
When thinned down to the atomic scale, many layered van der Waals materials exhibit an interesting evolution of their electronic properties, whose main aspects can be accounted for by changes in the single-particle band structure. Phenomena…
As mechanical structures enter the nanoscale regime, the influence of van der Waals forces increases. Graphene is attractive for nanomechanical systems because its Young's modulus and strength are both intrinsically high, but the mechanical…
Twisted van der Waals (vdW) materials have emerged as a promising platform for exploring exotic quantum phenomena and engineering novel material properties in two dimensions, potentially revolutionizing developments in spintronics. This…
We apply a multiscale modeling approach to study lattice reconstruction in marginally twisted bilayers of transition metal dichalcogenides (TMD). For this, we develop DFT-parametrized interpolation formulae for interlayer adhesion energies…
The relative strength of different proximity spin-orbit couplings in graphene on transition metal dichalcogenides (TMDC) can be tuned via the metal composition in the TMDC layer. While Gr/MoSe$_2$, has a normal gap, proximity to WSe$_2$…
The interplay between localized magnetic moments and itinerant electrons gives rise to exotic quantum states in condensed matter systems. Two-dimensional moire superlattices offer a powerful platform for engineering heavy fermion states…
We study theoretically a moir\'e superlattice geometry consisting of mirror-symmetric twisted trilayer graphene surrounded by identical transition metal dichalcogenide layers. We show that this setup allows to switch on/off and control the…
Two-dimensional confinement of lattices produces a variety of order and disorder phenomena. When the confining walls have atomic granularity, unique structural phases are expected, of relevance in nanotribology, porous materials or…
The relative twist angle between layers of near-lattice-matched van der Waals materials is critical for the emergent correlated phenomena associated with moire flat bands. However, the concept of angle rotation control is not exclusive to…
The discovery of interaction-driven insulating and superconducting phases in moir\'e van der Waals heterostructures has sparked considerable interest in understanding the novel correlated physics of these systems. While a significant number…