Related papers: A stacking-fault based microscopic model for plate…
Large-scale atomistic simulations with classical potentials can provide valuable insights into microscopic deformation mechanisms and defect-defect interactions in materials. Unfortunately, these assets often come with the uncertainty of…
Defect physics is at the heart of microelectronics. By keeping track of the reference energy in total energy calculations, we explicitly show that the "potential alignment" correction vanishes, and the classic Markov-Payne correction yields…
Defect cavities in 3D photonic crystal can trap and store light in the smallest volumes allowable in dielectric materials, enhancing non-linearities and cavity QED effects. Here, we study inverse rod-connected diamond (RCD) crystals…
The phase behavior of a model suspension of colloidal polydisperse platelets is studied using density-functional theory. Platelets are modelled as parallel rectangular prisms of square section $l$ and height $h$, with length and height…
We present a mesoscale description of deformations and defects in thin, flexible sheets with crystalline order, tackling the interplay between in-plane elasticity, out-of-plane deformation, as well as dislocation nucleation and motion. Our…
A thin flat rectangular plate supported on its edges and subjected to in-plane loading exhibits stable post-buckling behaviour. However, the introduction of a nonlinear (softening) elastic foundation may cause the response to become…
In this contribution we present the results of Density-Functional Theory (DFT) calculations of platelets as modelled by infinite planar arrangements of hydrogen atoms and vacancies in (100) planes of silicon. From the observation of the…
Disordered metasurfaces offer unique properties unattainable with periodic or ordered metasurfaces, notably the absence of deterministic interference effects at specific wavelengths and angles. In this work, we introduce a lithography-free…
Point defects are a universal feature of crystalline materials. Their identification is often addressed by combining experimental measurements with theoretical models. The standard approach of simulating defects is, however, prone to…
We present a density functional theory analysis of nitrogen-vacancy (NV) centers in diamond which are located in the vicinity of extended defects, namely intrinsic stacking faults (ISF), extrinsic stacking faults (ESF), and coherent twin…
In the present work we consider models of quantum droplets in the presence of a defect in the form of a laser beam moving through the respective condensates including the Lee-Huang-Yang correction. Our analysis features separately an…
For materials science, diamond crystals are almost unrivaled for hardness and a range of other properties. Yet, when simply abstracting the carbon bonding structure as a geometric bar-and-joint periodic framework, it is far from rigid. We…
The nature of stacking faults - whether intrinsic or extrinsic - plays a pivotal role in defect-mediated processes in crystalline materials. Yet, current electron microscopy techniques for their reliable analysis remain limited to either…
In recent years there has been renewed interest in the behavior of dislocations in crystals that exhibit strong atomic scale disorder, as typical of compositionally complex single phase alloys. The behavior of dislocations in such crystals…
Diamond is a solid-state platform to develop quantum technologies, but it has been a long-standing problem that the current understanding of quantum states in diamond is mostly limited to single-electron pictures. Here, we combine the full…
In materials science, wedge disclinations are defects caused by angular mismatches in the crystallographic lattice. To describe such disclinations, we introduce an atomistic model in planar domains. This model is given by a…
We study a spin-phononic system where diamond defect centers are interfaced with a quasi-one-dimensional phononic crystal. We show that, a single defect center, coupled to the phonon modes of a phononic crystal waveguide near the band gap,…
Diamond, the hardest natural crystal, has attracted significant attention for its plasticity, which is reported to be determined by its stacking faults. Studies mainly focused on one-dimensional linear pathways in stacking transitions,…
Defects are ubiquitous in solids and strongly influence materials' mechanical and functional properties. However, non-destructive characterization and quantification of defects, especially when multiple types coexist, remain a long-standing…
Crystals are a state of matter characterised by periodic order. Yet crystalline materials can harbour disorder in many guises, such as non-repeating variations in composition, atom displacements, bonding arrangements, molecular…