Related papers: Accurate force-field methodology capturing atomic …
While crack nucleation and propagation in the brittle or quasi-brittle regime can be predicted via variational or material-force-based phase field fracture models, these models often assume that the underlying elastic response of the…
We present a computational scheme for extracting the energy level alignment of a metal/molecule interface, based on constrained density functional theory and local exchange and correlation functionals. The method, applied here to benzene on…
The electronic structure, when restricted to the d-band approximation, is a computational model that is both efficient and useful for describing transition metals. In the absence of considering delocalized sp-states, this approximation…
This research rigorously investigates the convergence of adaptive finite element methods for regularized variational models of quasi-static brittle fracture in elastic solids. We specifically examine a novel Ambrosio-Tortorelli (AT1)…
We develop a mixed finite element domain decomposition method on non-matching grids for the Biot system of poroelasticity. A displacement-pressure vector mortar function is introduced on the interfaces and utilized as a Lagrange multiplier…
Recent experimental studies of out-of-plane straining geometries of transition metal dichalchogenide (TMD) monolayers have demonstrated sufficient band gap renormalisation for device application such as single photon emitters. Here, a…
We present results of a systematic study of the capture process through the barrier penetration model. The nucleus-nucleus interaction potential is calculated using the double-folding model (DFM) with the M3Y Paris NN forces. The nucleon…
The modelling of heterogeneous and architected materials poses a significant challenge, demanding advanced homogenisation techniques. However, the complexity of this task can be considerably simplified through the application of micropolar…
We study phase field equations based on the diffuse-interface approximation of general homogeneous free energy densities showing different local minima of possible equilibrium configurations in perforated/porous domains. The study of such…
Moir\'e superlattices in stacked 2D crystals are powerful platforms for engineering correlated and topological quantum phases, with twisted graphene and transition metal dichalcogenides (TMDs) as prominent examples. Their angle-sensitive…
Layered transition metal dichalcogenides are emerging as key materials in nanoelectronics and energy applications. Predictive models to understand their growth, thermomechanical properties and interactions with metals are needed in order to…
We describe and demonstrate a method to reconstruct an amplitude equation from the nonlinear relaxation dynamics in the succession of the Rosensweig instability. A flat layer of a ferrofluid is cooled such that the liquid has a relatively…
Atomically thin heterostructures formed by twisted transition metal dichalcogenides can be used to create periodic moir\'e patterns. The emerging moir\'e potential can trap interlayer excitons into arrays of strongly interacting bosons,…
In complex oxide heteroepitaxy, strain engineering is a powerful tool to obtain phases in thin films that may be otherwise unstable in bulk. A successful example of this approach is mixed phase bismuth ferrite (BiFeO3) epitaxial thin films.…
The accurate measurement of microscopic force fields is crucial in many branches of science and technology, from biophotonics and mechanobiology to microscopy and optomechanics. These forces are often probed by analysing their influence on…
Recent experiments in twisted bilayer transition-metal dichalcogenides have revealed a variety of strongly correlated phenomena. To theoretically explore their origin, we combine here ab initio calculations with correlated model approaches…
The paper presents a short overview of the theoretical, numerical and experimental works on the critical behavior of a dilute polymer solution of long-flexible polymer chains confined in semi-infinite space restricted by a surface or in a…
Moir\'e systems provide a rich platform for studies of strong correlation physics. Recent experiments on hetero-bilayer transition metal dichalcogenide (TMD) Moir\'e systems are exciting in that they manifest a relatively simple model…
The spatial texture of internal degree of freedom of electrons has profound effects on the properties of materials. Such texture in real space can manifest as an emergent magnetic field (or Berry curvature), which is expected to induce…
Moir\'e superlattices of transition metal dichalcogenide (TMD) heterostructures give rise to rich excitonic phenomena associated with the interlayer twist angle and induced changes in the involved quantum states. Theoretical calculations of…