Related papers: High-resolution surface structure determination fr…
This paper has been withdrawn by the authors due to new theoretical evidence and experimental proof that the semiconducting bandgap reported in this paper and ascribed to a surface region is in fact a bulk property of divalent hexaborides.…
A scattering method is used to calculate the surface band structure of Al(111) from 8.6 eV below the Fermi level to 9 eV above it. This method has rarely been implemented previously. The complete complex bulk and surface band structure is…
Low energy electron diffraction (LEED) experiments, LEED simulations and finite slab density functional calculations are combined to study the cleavage surface of Co doped BaFe_{2-x}Co_{x}As_{2} (x = 0.1, 0.17). We demonstrate that the…
The importance of many-body dispersion effects in layered materials subjected to high external loads is evaluated. State-of-the-art many-body dispersion density functional theory calculations performed for graphite, hexagonal boron nitride,…
Chemical, mechanical, thermal and/or electronic properties of bulk or low-dimensional materials can be engineered by introducing structural defects to form novel functionalities. When using particles irradiation, these defects can be…
The organization of water molecules and ions between charged mineral surfaces determines the stability of colloidal suspensions and the strength of phase-separated particulate gels. In this article we assemble a density functional that…
Direct observation of organic molecular nanocrystals and their evolution using electron microscopy is extremely challenging, due to their radiation sensitivity and complex structure. Here, we introduce 4D-scanning confocal electron…
We present a novel experimental protocol using Cathodoluminescence measurements as a function of the electron incident energy to study both exciton diffusion in a directional way and surface exciton recombination. Our approach overcomes the…
Rutile RuO$_2$ has attracted significant interest due to its putative unconventional electronic and magnetic properties and its proximity to superconductivity. However, the measurement and interpretation of its electronic structure has been…
Spectrographs take snapshots of photon spectra with array detectors by dispersing photons of different energies into distinct directions and spacial locations. Spectrographs require optics with a large angular dispersion rate as the key…
Hexagonal boron nitride (hBN) has recently gained a strong interest as a strategic component in engineering van der Waals heterostructures built with two dimensional crystals such as graphene. This work reports micro-Raman measurements on…
Powder X-ray diffraction (pXRD) experiments are a cornerstone for materials structure characterization. Despite their widespread application, analyzing pXRD diffractograms still presents a significant challenge to automation and a…
In situ electron microscopy is a key tool for understanding the mechanisms driving novel phenomena in 2D structures. Unfortunately, due to various practical challenges, technologically relevant 2D heterostructures prove challenging to…
Nuclear surface provides useful information on nuclear radius, nuclear structure as well as properties of nuclear matter. We discuss the relationship between the nuclear surface diffuseness and elastic scattering differential cross section…
Electron charge density distribution of materials is one of the key quantities in computational materials science as theoretically it determines the ground state energy and practically it is used in many materials analyses. However, the…
Two-dimensional (2D) transition metal dichalcogenides (TMDs), such as MoS2, have the potential to be widely used in electronic devices and sensors due to their high carrier mobility and tunable band structure. In 2D TMD devices, surface and…
Creation of defect with predetermined optical, chemical and other characteristics is a powerful tool to enhance the functionalities of materials. Herewith, we utilize density functional theory to understand the microscopic mechanisms of…
Recent advances in high-throughput experimentation for combinatorial studies have accelerated the discovery and analysis of materials across a wide range of compositions and synthesis conditions. However, many of the more powerful…
In this paper we use a deterministic multi-asperity model to investigate the elastic contact of rough spheres. Synthetic rough surfaces with controllable spectra were used to identify individual asperities, their locations and curvatures.…
X-ray reflectometry (XRR) provides researchers and manufacturers with a non-destructive way to determine thickness, roughness, and density of thin films deposited on smooth substrates. Due to the nested nature of equations modeling this…