Related papers: Orbital Entanglement and The Double $d$-Shell Effe…
The Edelstein effect consists of the non-equilibrium accumulation of magnetization in response to an applied electric field in systems with broken inversion symmetry. While the spin Edelstein effect (SEE), originating from spin moments, is…
A proper theoretical description of electronic structure of the 3d orbitals in the metal centers of functional metalorganics is a challenging problem. In this letter, we apply density functional theory and an exact diagonalization method in…
Dynamical mean field theory calculations are used to show that for late transition-metal-oxides a critical variable for the Mott/charge-transfer transition is the number of d-electrons, which is determined by charge transfer from oxygen…
We discuss phenomena arising from the combined influence of electron correlation and spin-orbit coupling, with an emphasis on emergent quantum phases and transitions in heavy transition metal compounds with 4d and 5d elements. A common…
By means of first-principles density-functional theory (DFT) calculations, we perform a comparative analysis of the electronic and magnetic properties of transition metal-doped TiO$_2$. The electronic band gaps of Ti$_x$M$_{1-x}$O$_2$,…
Organo-metallic molecular structures where a single metallic atom is embedded in the organic backbone are ideal systems to study the effect of strong correlations on their electronic structure. In this work we calculate the electronic and…
In real transition-metal oxides, the so-called GdFeO3 octahedral tilt is long known to be a relevant control parameter influencing the range of orbital and magnetic ordered states found across families of cubic perovskite families. Their…
Recent measurements of the reaction d(d,p)t in metallic environments at very low energies performed by different experimental groups point to an enhanced electron screening effect. However, the resulting screening energies differ strongly…
Understanding the electrical double layer (EDL), i.e, the distribution of electrolyte at an electrified interface, in concentrated electrolytes is important for various technologies, such as supercapacitors, batteries and electrocatalysis.…
We present a theoretical study of the impact of an electric field combined with a magnetic field on the rotational dynamics of open shell diatomic molecules. Within the rigid rotor approximation, we solve the time-independent Schr\"odinger…
We demonstrate that variations in molecular chemisorption energy on different metals, different surface terminations, and different strain conditions can be accounted for by orbital-specific changes in the substrate electronic structure.…
We report our theoretical predictions on the linear magnetoelectric (ME) effects originating from odd-parity multipoles associated with spontaneous spin and orbital ordering on a diamond structure. We derive a two-orbital model for $d$…
Two-dimensional electron dispersions with peculiar band crossings provide a platform for realizing topological phases of matter. Here we theoretically show that the $e_g$-orbital manifold of honeycomb-layered transition metal compounds…
Hybridization effects play a crucial role in determining the electronic properties of hybrid inorganic/organic interfaces. To gain insight into these important interactions, we perform a first-principles study based on hybrid…
Transition metal-intercalated transition metal dichalcogenides (TMDs) are promising platforms for next-generation spintronic devices based on their wide range of electronic and magnetic phases, which can be tuned by varying the host lattice…
The layered transition metal dichalcogenide vanadium disulfide (VS$_2$), which nominally has one electron in the $3d$ shell, is potent for strong correlation physics and is possibly another realization of an effective one-band model beyond…
Experimental results on the metal-insulator transition and related phenomena in strongly interacting two-dimensional electron systems are discussed. Special attention is given to recent results for the strongly enhanced spin susceptibility,…
One of the main characteristics of the new family of two-dimensional crystals of semiconducting transition metal dichalcogenides (TMD) is the strong spin-orbit interaction, which makes them very promising for future applications in…
The optical response of two-dimensional (2D) materials has been customarily calculated ab initio using plane waves and without separating the most important orbitals contributions. In the family of transition metal dichalcogenides (TMDC)…
Correlations between electrons and the effective dimensionality are crucial factors that shape the properties of an interacting electron system. For example, the onsite Coulomb repulsion, U, may inhibit, or completely block the intersite…