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The growing family of two-dimensional (2D) materials that are now available can be used to assemble van der Waals heterostructures with a wide range of properties. Of particular interest are tunnelling heterostructures, which have been used…
Based on density functional theory the noncentrosymmetric superconductor Mo_3Al_2C in its well established {\beta}-Mn type ($P4_{1}32$) crystal structure is investigated. In particular, its thermodynamical and dynamical stabilities are…
A novel 3-electrode cell type is introduced to run parametrical studies of H$_2$ evolution in an alkaline electrolyte on porous electrodes. Electrochemical methods combined with a high-speed optical measurement system are applied…
We present a review of the basic ideas and techniques of the spectral density functional theory which are currently used in electronic structure calculations of strongly-correlated materials where the one-electron description breaks down.…
We consider density functionals for exchange and correlation energies in two-dimensional systems. The functionals are constructed by making use of exact constraints for the angular averages of the corresponding exchange and correlation…
We report on the high-pressure synthesis of a CrS$_2$ phase in the form of single-crystalline nanorods. A structural refinement of Precession Electron Diffraction Tomography data confirms the nominal CrS$_2$ composition and unveils a…
An electron density functional approach for the calculation of the nuclear multipole moments is presented. The electronic matrix elements entering the experimentally observed hyperfine electron-nucleus interaction constants in atoms are…
Adiabatic mixed quantum/classical molecular dynamics simulations were used to generate snapshots of the hydrated electron (e-) in liquid water at 300 K. Water cluster anions that include two complete solvation shells centered on the e- were…
Using {\it ab initio} density functional theory we explore the behavior of thin layers of metallic $d^4$ SrFeO$_3$ confined between the $d^0$ dielectric SrTiO$_3$ in a superlattice geometry. We find the presence of insulating SrTiO$_3$…
Electrochemical cells employing Sodium (Na) and Zinc (Zn) electrodes and a chloride salt electrolyte have been imaged by neutron radiography during cycling. The use of such abundant raw materials confers a very low energy-normalised cost to…
The weakness of electron-electron correlations in the itinerant antiferromagnet Cr doped with V has long been considered the reason that neither new collective electronic states or even non Fermi liquid behaviour are observed when…
We prove that the electron density function of a real physical system can be uniquely determined by its values on any finite subsystem. This establishes the existence of a rigorous density-functional theory for any open electronic system.…
Combining microfluidic devices with nuclear magnetic resonance (NMR) has the potential of unlocking their vast sample handling and processing operation space for use with the powerful analytics provided by NMR. One particularly challenging…
We address the problem of interacting electrons in an external potential by introducing the occupied spectral density $\rho(\mathbf{r},\omega)$ as fundamental variable. First, we formulate the problem using an embedding framework, and prove…
Ceramic solid-state batteries with sodium (Na) metal electrodes promise enhanced safety and energy density compared to contemporary secondary batteries. However, the critical delamination of the Na metal electrode during discharge - when…
Through advanced experimental techniques on CrI$_{3}$ single crystals, we derive a previously not discussed pressure-temperature phase diagram. We find that $T_{c}$ increases to $\sim$ 66\,K with pressure up to $\sim$ 3\,GPa followed by a…
The electron structure functions are studied in polarized $e^+e^-$ scattering. The formulae for longitudinally and transversely polarized electrons are presented. The smallnes of the electron mass leads to negligible cross-sections and…
Understanding ion relaxation dynamics in overlapping electric double layers (EDLs) is critical for the development of efficient nanotechnology based electrochemical energy storage, electrochemomechanical energy conversion and…
Multi-configurational approaches yield universal wave function parameterizations that can qualitatively well describe electronic structures along reaction pathways. For quantitative results, multi-reference perturbation theory is required…
We report on a combined experimental and theoretical study on CrI3 single crystals by employing the polarization dependence of resonant inelastic X-ray scattering (RIXS). Our investigations reveal multiple Cr 3d orbital splitting (dd…