Related papers: Accurate force-field methodology capturing atomic …
Many key features in photovoltaic perovskites occur in relatively long time scales and involve mixed compositions. This requires realistic but also numerically simple models. In this work we present a transferable classical force field to…
Two non-overlapping domain decomposition methods are presented for the mixed finite element formulation of linear elasticity with weakly enforced stress symmetry. The methods utilize either displacement or normal stress Lagrange multiplier…
Strongly anisotropic geomaterials undergo fracture under compressive loading. This paper applies a phase-field fracture model to study this fracture process. While phase-field fracture models have several advantages, they provide unphysical…
Recovered finite element methods (R-FEM) have been recently introduced for meshes consisting of simplicial and/or box-type meshes. Here, utilising the flexibility of R-FEM framework, we extend their definition on polygonal and polyhedral…
Transition metal di-iodides such as FeI2, NiI2 and CoI2 are an emerging class of 2D magnets exhibiting rich and diverse magnetic behaviour, but their study at the monolayer limit has been severely hindered by fabrication challenges due to…
This work presents a new adaptive approach for the numerical simulation of a phase-field model for fractures in nearly incompressible solids. In order to cope with locking effects, we use a recently proposed mixed form where we have a…
Geometrical moir\'e patterns, generic for almost aligned bilayers of two-dimensional (2D) crystals with similar lattice structure but slightly different lattice constants, lead to zone folding and miniband formation for electronic states.…
We present an efficient method for calculating strength functions using the finite amplitude method (FAM) for deformed superfluid heavy nuclei within the framework of the nuclear density functional theory. We demonstrate that FAM reproduces…
Atomic-scale phase-field modeling formulates the probability densities of atomic vibrations as Gaussian distributions and derives a free energy functional using variational Gaussian theory and interatomic potentials. This framework permits…
The application of wide field-of-view detection systems to atom probe experiments emphasizes the importance of careful parameter selection in the tomographic reconstruction of the analysed volume, as the sensitivity to errors rises steeply…
Two-dimensional (2D) semiconducting transition metal dichalcogenides (TMDs) can withstand a large deformation without fracture or inelastic relaxation, making them attractive for application in novel strain-engineered and flexible…
We investigate the role of long-range Coulomb interactions in $M$-valley moir\'es using the self-consistent Hartree-Fock approximation. This platform was recently proposed [Nature 643, 376 (2025) and arXiv:2411.18828 (2024)] as a new class…
The mean-field approximation based on effective interactions or density functionals plays a pivotal role in the description of finite quantum many-body systems that are too large to be treated by ab initio methods. Some examples are…
Heterostructures of layered transition metal dichalcogenides (TMDs) host long-lived, tunable excitons, making them intriguing candidates for material-based quantum information applications. Light absorption in these systems induces a…
Geologic shear fractures such as faults and slip surfaces involve marked friction along the discontinuities as they are subjected to significant confining pressures. This friction plays a critical role in the growth of these shear…
Atomic reconstruction in twisted transition metal dichalcogenide heterostructures leads to mesoscopic domains with uniform atomic registry, profoundly altering the local potential landscape. While interlayer excitons in these domains…
Metal-organic frameworks (MOFs) are an incredibly diverse group of highly porous hybrid materials, which are interesting for a wide range of possible applications. For a reliable description of many of their properties accurate…
Layered transition-metal dichalcogenides have emerged as exciting material systems with atomically thin geometries and unique electronic properties. Pressure is a powerful tool for continuously tuning their crystal and electronic structures…
The relaxation of moir\'e superlattices in twisted bilayers of transition metal dichalcogenides (TMDs) has been modeled using a set of neural-network-based approaches. We implemented and compared several architectures, including (i) an…
Transition metal dichalcogenide (TMD) bilayers with an interlayer twist exhibit a moire super-period, whose effects can manifest in both structural and electronic properties. Atomic displacements can lead to reconstruction into domains of…