Related papers: Computational methods for 2D materials modelling
Two-dimensional materials can be strongly influenced by their surroundings. A dielectric environment screens and reduces the Coulomb interaction between electrons in the two-dimensional material. Since in Mott materials the Coulomb…
Two-dimensional (2D) materials are a family of layered materials exhibiting rich exotic phenomena, such as valley-contrasting physics. Down to single-particle level, unraveling fundamental physics and potential applications including…
Atomically thin 2-dimensional heterostructures are a promising, novel class of materials with groundbreaking properties. The possiblity of choosing the many constituent components and their proportions allows optimizing these materials to…
Modelling of photonic devices traditionally involves solving the equations of light-matter interaction and light propagation, and it is restrained by their applicability. Here we demonstrate an alternative modelling methodology by creating…
1. Introduction 2. Molecular dynamics simulation of amorphous carbon structures 3. Atomistic simulation of the bombardment process during the BEN phase of diamond CVD 4. Growth of amorphous silicon 5. One-dimensional hopping in disordered…
Novel two-dimensional (2D) atomically flat materials, such as graphene and transition-metal dichalcogenides, exhibit unconventional Dirac electronic spectra. We propose to effectively engineer their interactions with cold atoms in…
We combine advanced image reconstruction techniques from computed X-ray micro tomography (XCT) with state-of-the-art discrete element method simulations (DEM) to study granular materials. This "virtual-laboratory" platform allows us to…
Computational materials design often profits from the fact that some complicated contributions are not calculated for the real material, but replaced by results of models. We turn this approximation into a very general and in principle…
Using dimensionally reduced models for the numerical simulation of thin objects is highly attractive as this reduces the computational work substantially. The case of narrow thin elastic bands is considered and a convergent finite element…
Understanding Dirac-like Fermions has become an imperative in modern condensed matter sciences: all across its research frontier, from graphene to high T$_c$ superconductors to the topological insulators and beyond, various electronic…
Two-dimensional layered materials, such as transition metal dichalcogenides (TMDs), possess intrinsic van der Waals gap at the layer interface allowing for remarkable tunability of the optoelectronic features via external intercalation of…
Partitionings (or segmentations) divide a given domain into disjoint connected regions whose union forms again the entire domain. Multi-dimensional partitionings occur, for example, when analyzing parameter spaces of simulation models,…
Exploring potential empirical manifestations of quantum gravity is a challenging pursuit. In this study, we utilise a lattice representation of a (2+1)D massive gravity toy model interacting with Dirac fermions that can support specific…
Imagine that there is a gapless plane tessellated by irregular, convex pentagons with their side lengths at the sub-nanoscale, and tiny balls are placed at the vertices of each pentagon. If there are no interactions among these balls, one…
A computational fluid model is developed to study waves and instabilities. A new technique involving initial perturbations in configuration space have been implemented to excite the plasma waves; i.e. the perturbations acting similar to a…
We present a multi-scale computational framework suitable for designing solid lubricant interfaces fully in silico. The approach is based on stochastic thermodynamics founded on the classical thermally activated two-dimensional…
This paper investigates the optimization of 2D and 3D composite structures using machine learning (ML) techniques, focusing on fracture toughness and crack propagation in the Double Cantilever Beam (DCB) test. By exploring the intricate…
Elastomeric mechanical metamaterials exhibit unconventional behaviour, emerging from their microstructures often deforming in a highly nonlinear and unstable manner. Such microstructural pattern transformations lead to non-local behaviour…
We introduce a particle-based simulation method for granular material in interactive frame rates. We divide the simulation into two decoupled steps. In the first step, a relatively small number of particles is accurately simulated with a…
The electronic and magnetic properties of many strongly-correlated systems are controlled by a limited number of states, located near the Fermi level and well isolated from the rest of the spectrum. This opens a formal way for combining the…