The atomic configuration of phases and their interfaces is fundamental to materials design and engineering. Here, we unveil a transition metal oxide interface, whose formation is driven by energetic influences─epitaxial tensile strain versus oxygen octahed ...
We introduce an automated, flexible framework (aiida-hubbard) to self-consistently calculate Hubbard U and V parameters from first-principles. By leveraging density-functional perturbation theory, the computation of the Hubbard parameters is efficiently pa ...
Building on recent advances of the embedded cluster approach combined with multiconfigurational theory, this work investigates the electronic states in thorium-doped CaF2 crystals. Th:CaF2 is established as a promising material for solid-state nuclear cloc ...
The electron density is an important object in quantum chemistry that is crucial for many downstream tasks in drug design. Recent deep learning approaches predict the electron density around a molecule from atom types and atom positions. Most of these meth ...
This thesis investigates the magnetic properties of single atoms and molecules adsorbed on thin magnesium oxide decoupling layers, grown on a silver single crystal. To address these systems experimentally, we use a low temperature scanning tunneling micros ...
The ionization of the residual gas in gyrotrons causes the generation of positively charged ions and negatively charged electrons. Using the electron optics code Ariadne, it was possible to simulate the behavior of these electrons in the overall gyrotron g ...
Institute of Electrical and Electronics Engineers Inc.2024
We investigate the magnetic order in single crystalline EuCd2Sb2 thin films using a combined theoretical and experimental approach. Resonant elastic x-ray scattering experiments reveal a sharp magnetic peak at q=(0,0,12) below TN=7.2 K, indicative of inter ...
