Related papers: The role of intermolecular interactions in stabili…
We study the effect of inter-electron Coulomb interactions on the displacement field induced topological phase transition in transition metal dichalcogenide (TMD) moir\'e heterobilayers. We find a nematic excitonic insulator (NEI) phase…
A microwave cavity perturbation technique is used to probe the interlayer electrodynamics within the vortex state of the organic superconductor kappa-(BEDT-TTF)2Cu(NCS)2. A Josephson plasma mode is observed which is extremely sensitive to…
Dynamic simulations of the isotropic-nematic phase transformation of liquid crystal droplets under homeotropic anchoring are found to predict chiral symmetry-breaking dynamics. These observations occur when using material parameters for…
Electron correlation and long-range magnetic ordering have a significant impact on the electronic structure and physical properties of solids. Here, we investigate the electronic structure of ilmenite MnTiO$_{3}$ using room temperature…
We consider dipolar interactions between heteronuclear molecules in low-dimensional geometries. The setup consists of two one-dimensional tubes. We study the stability of possible few-body complexes in the regime of repulsive intratube…
The debate whether uranium 5f electrons are closer to being localized or itinerant in the ferromagnetic compound UGa2 is not yet fully settled. The experimentally determined magnetic moments are large, approximately 3 Bohr magnetons,…
Late transition-metal oxides with small charge-transfer energy $\Delta$ raise issues for state-of-the-art correlated electronic structure schemes such as the combination of density functional theory (DFT) with dynamical mean-field theory…
The energy level alignment of the two organic materials forming the TTF-TCNQ interface is analyzed by means of a local orbital DFT calculation, including an appropriate correction for the transport energy gaps associated with both…
Recently, superconductivity with a $T_c$ up to 78 K has been reported in bulk samples of the bilayer nickelate La$_3$Ni$_2$O$_7$ at pressures above 14 GPa. Important theoretical tasks are the formulation of relevant low-energy models and…
Plasma edge simulations with the SOLPS-ITER code are performed to study the influence of divertor baffles on nitrogen-seeded detachment in TCV single-null, L-mode discharges. Scans of nitrogen seeding rate are conducted in both baffled and…
Using classical density functional theory (DFT) in a modified mean-field approximation we investigate the fluid phase behavior of quasi-two dimensional dipolar fluids confined to a plane. The particles carry three-dimensional dipole moments…
We present the result of an extended experimental characterization of the hexagonal intermetallic Haucke compound NpNi$_{5}$. By combining macroscopic and shell-specific techniques, we determine the 5$f$-shell occupation number $n_f$ close…
Transition metal trichalcogenides (TMTs), a family of van der Waals materials, have gained increasing interests from the discovery of magnetism in few-layer forms. Although TMTs with 3d transition metal elements have been studied…
The recent discovery of ambient-pressure superconductivity in thin-film bilayer nickelates opens new possibilities for investigating electronic structures in this new class of high-transition temperature $T_C$ superconductors. Here, we…
We investigate the role of electron correlation and disorder on the electronic structure of layered nickelate (La$_{0.5}$Sr$_{0.5}$)$_2$NiO$_4$ using core level and valence band photoemission spectroscopy in conjunction with density…
Discotic liquid crystalline (DLC) charge transfer (CT) complexes combine visible light absorption and rapid charge transfer characteristics within the CT complex, being favorable properties for photovoltaic (PV) applications. We present a…
Driving quantum phase transitions in the 3D topological insulators offers pathways to tuning the topological states and their properties. We use DFT-based calculations to systematically investigate topological phase transitions in…
We investigate the electronic physics of layered Ni-based trichalcogenide NiPX$_3$ (X=S, Se), a member of transition-metal trichalcogenides (TMTs) with the chemical formula, ABX$_3$. These Ni-based TMTs distinguish themselves from other…
The electronic structure of Samarium (Sm) was calculated using the density functional theory combined with the single-site dynamical mean-field theory. In this work, we investigated the electronic properties of {\alpha}, \b{eta} and…
In this paper, we investigate the electronic band structure, lattice dynamics and electron-phonon interaction in $\delta$-NbN, $\varepsilon$-NbN and WC-NbN by performing systematic ab initio calculations based on DFT-GGA. The calculated…