Related papers: Accurate force-field methodology capturing atomic …
Heterostructures made from 2D transition-metal dichalcogenides are known as ideal platforms to explore excitonic phenomena ranging from correlated moir\'e excitons to degenerate interlayer exciton ensembles. So far, it is assumed that the…
We introduce configuration space as a natural representation for calculating the mechanical relaxation patterns of incommensurate two-dimensional (2D) bilayers, bypassing supercell approximations to encompass aperiodic relaxation patterns.…
We review the theoretical modelling of moir\'e materials, focusing on various aspects of magic-angle twisted bilayer graphene (MA-TBG) viewed through the lens of Hartree-Fock mean-field theory. We first provide an elementary introduction to…
Stacking monolayers of transition metal dichalcogenides (TMDs) has led to the discovery of a plethora of new exotic phenomena, resulting from moir\'e pattern formation. Due to the atomic thickness and high surface-to-volume ratio of…
Empirical force fields employed in molecular dynamics simulations of complex systems can be optimised to reproduce experimentally determined structural and thermodynamic properties. In contrast, experimental knowledge about the rates of…
The creation of moir\'e superlattices in twisted bilayers of two-dimensional crystals has been utilised to engineer quantum material properties in graphene and transition metal dichalcogenide (TMD) semiconductors. Here, we examine the…
We present a methodology to impose micromechanical constraints, i.e. stress equilibrium at grain and sub-grain scale, to an arbitrary (non-equilibrated) voxelized stress field obtained, for example, by means of synchrotron X-ray diffraction…
Within this work, we develop a phase-field description for simulating fractures in incompressible materials. Standard formulations are subject to volume-locking when the solid is (nearly) incompressible. We propose an approach that builds…
In this paper, a force-based beam finite element model based on a modified higher-order shear deformation theory is proposed for the accurate analysis of functionally graded beams. In the modified higher-order shear deformation theory, the…
The discovery of ferroelectricity in HfO$_2$-based thin films opens up new opportunities for using this silicon-compatible ferroelectric to realize low-power logic circuits and high-density non-volatile memories. The functional performances…
We present a theory of optical absorption by interlayer excitons in a heterobilayer formed from transition metal dichalcogenides. The theory accounts for the presence of small relative rotations that produce a momentum shift between…
Exciton condensation in an electron-hole bilayer system of monolayer transition metal dichalcogenides is analyzed at three different levels of theory to account for screening and quasiparticle renormalization. The large effective masses of…
Strain-induced lattice mismatch leads to moir\'{e} patterns in homobilayer transition metal dichalcogenides (TMDs). We investigate the structural and electronic properties of such strained moir\'{e} patterns in TMD homobilayers. The…
The incommensurate stacking of multi-layered two-dimensional materials is a challenging problem from a theoretical perspective and an intriguing avenue for manipulating their physical properties. Here we present a multi-scale model to…
In traditional phase-field modeling of multiphase materials, a significant challenge arises from the non-local nature of fracture energy regularization, where interfacial toughness is inherently coupled with the properties of the…
The moir\'e superlattice system provides an excellent platform for exploring various novel quantum phenomena. To theoretically tackle the diverse correlated and topological states emerging from moir\'e superlattices, one usually adopts an…
We propose a novel method for refining force-field parameters of protein systems. In this method, the agreement of the secondary-structure stability and instability between the protein conformations obtained by experiments and those…
Monolayers of transition metal dichalcogenides (TMDC) became one of the most studied nanostructures in the last decade. Combining two different TMDC monolayers results in a heterostructure whose properties can be individually tuned by the…
To have a fully ab initio description of the Moir\'e pattern in a transition metal dichalcogenide heterobilayer, we have carried out density functional theory calculations, taking accounts of both atomic registry in and the lattice…
This work examines challenges associated with the accuracy of machine-learned force fields (MLFFs) for bulk solid and liquid phases of d-block elements. In exhaustive detail, we contrast the performance of force, energy, and stress…