Related papers: First-principles study of point defects at semicoh…
Quantum defect embedding theory (QDET) is a many-body embedding method designed to describe condensed systems with correlated electrons localized within a given region of space, for example spin defects in semiconductors and insulators.…
This paper investigates an elliptic interface problem with discontinuous diffusion coefficients on unfitted meshes, employing the CutFEM method. The main contribution is the a posteriori error analysis based on equilibrated fluxes belonging…
I study the two-dimensional defects of the $d$ dimensional critical $O(N)$ model and the defect RG flows between them. By combining the $\epsilon$-expansion around $d = 4$ and $d = 6$ as well as large $N$ techniques, I find new conformal…
The locally modified finite element method, which is introduced in [Frei, Richter: SINUM 52(2014), p. 2315-2334], is a simple fitted finite element method that is able to resolve weak discontinuities in interface problems. The method is…
With the development of affordable aberration-correctors, analytical scanning transmission electron microscopy (STEM) studies of complex interfaces can now be conducted at high spatial resolution at laboratories worldwide. Energy-dispersive…
Quantum embedding methods have become a powerful tool to overcome deficiencies of traditional quantum modelling in materials science. However, while these are systematically improvable in principle, in practice it is rarely possible to…
The 3D local atomic structures and crystal defects at the interfaces of heterostructures control their electronic, magnetic, optical, catalytic and topological quantum properties, but have thus far eluded any direct experimental…
Large scale atomistic simulations with suitable interatomic potentials are widely employed by scientists or engineers of different areas. Quick generation of high-quality interatomic potentials is of urgent need under present circumstances,…
An atomically flat interface is achieved between face-centered cubic Al and diamond lattice Ge via molecular beam epitaxy (MBE). Based on the measurements of scanning tunneling microscopy (STM), we demonstrate an atomically resolved lateral…
Metasurfaces have been proposed as a new paradigm to manipulate light and improve light-matter interactions. Conventional metasurfaces are restricted to the loss of materials, limiting their performance ceiling. Here, the loss of metallic…
This paper is devoted to the analysis of a semilinear suspension bridge model with pointwise localized dissipation. The main contribution of the work is the development of a robust semigroup framework that substantially simplifies the…
Symmetries are known to dictate important physical properties and can be used as a design principle in particular in wave physics, including wave structures and the resulting propagation dynamics. Local symmetries, in the sense of a…
This chapter reviews the different methodological aspects of the ab ini-tio modeling of dislocations. Such simulations are now frequently used to study the dislocation core, i.e. the region in the immediate vicinity of the line defect where…
We prove that the fixed point iteration of arbitrary positive concave mappings with nonempty fixed point set converges geometrically for any starting point. We also show that positivity is crucial for this result to hold, and the concept of…
Molecular dynamics simulations provide a versatile framework to study interfacial heat transport, but their accuracy remains limited by the accuracy of available interatomic potentials. In the past, researchers have adopted the use of…
The errors arising in ab initio density functional theory studies of semiconductor point defects using the supercell approximation are analyzed. It is demonstrated that a) the leading finite size errors are inverse linear and inverse cubic…
In the present paper, the material parameters of the isotropic relaxed micromorphic model derived for a specific metamaterial in a previous contribution are used to model its transmission properties. Specifically, the reflection and…
We suggest two metrics for assessing the quality of atomistic configurations of disordered materials, both of which are based on quantifying the orientational distribution of neighbours around each atom in the configuration. The first…
This paper introduces for the first time the concepts of non-coherent interfaces and microstructure-driven interface forces in the framework of micromorphic elasticity. It is shown that such concepts are of paramount importance when…
Computational acceleration of performance-metric-based materials discovery via high-throughput screening and machine learning methods is becoming widespread. Nevertheless, development and optimization of the opto-electronic properties that…