Related papers: Orbital Entanglement and The Double $d$-Shell Effe…
We study the consequences of the approximately trigonal ($D_{3d}$) point symmetry of the transition metal (M) site in two-dimensional van der Waals MX$_2$ dihalides and MX$_3$ trihalides. The trigonal symmetry leads to a 2-2-1 orbital…
The choice that a solid system "makes" when adopting a crystal structure (stable or metastable) is ultimately governed by the interactions between electrons forming chemical bonds. By analyzing 6 prototypical binary transition-metal…
Electron correlation effects are essential for an accurate ab initio description of molecules. A quantitative a priori knowledge of the single- or multi-reference nature of electronic structures as well as of the dominant contributions to…
The accurate calculation of the (differential) correlation energy is central to the quantum chemical description of bond-formation and bond-dissociation processes. In order to estimate the quality of single- and multi-reference approaches…
The spectra (rotational, rotation-vibrational or electronic) of diatomic molecules due to transitions involving only closed-shell ($^1\Sigma$) electronic states follow very regular, simple patterns and their theoretical analysis is usually…
The book includes all main physical properties of d- and f-transition-metal systems and corresponding theoretical concepts. Especial attention is paid to the theory of magnetism and transport phenomena. Some examples of non-traditional…
We review theoretical investigations on the origin of the orbital selective phase where localized and itinerant electrons coexist in the d shell at intermediate strength of the on-site Coulomb interactions between electrons. In particular,…
Orbital Hall effect (OHE) is the phenomenon of transverse flow of orbital moment in presence of an applied electric field. Solids with broken inversion symmetry are expected to exhibit a strong OHE due to the presence of an intrinsic…
A semi-empirical formalism based on the second moment tight binding approach, considering two bands is presented for deriving interatomic potentials for magnetic d-band materials and transition metal alloys. It incorporates an empirical…
The valence flat bands in transition metal dichalcogenide (TMD) heterobilayers are shown to exhibit strong intralayer spin-orbit coupling. This is reflected in a simple tight-binding model with spin-dependent complex hoppings based on the…
Transition metal dichalcogenides (TMDs) are promising candidates for a wide variety of ultrascaled electronic, quantum computation, and optoelectronic applications. The exponential decay of electronic density of states into the bandgap,…
In transition-metal compounds, the transition-metal d electrons play an important role in their physical properties; however, the effects of the electron correlation between the ligand p electrons have not been clear yet. In this Letter,…
Magnetism in transition metal compounds is usually considered starting from a description of isolated ions, as exact as possible, and treating their (exchange) interaction at a later stage. We show that this standard approach may break down…
Carrying information using generation and detection of the orbital current, instead of the spin current, is an emerging field of research, where the orbital Hall effect (OHE) is an important ingredient. Here, we propose a new mechanism of…
The energy spectra of transition metal dichalcogenides are primarily influenced by the and orbitals. This results in a three-band model characterized by strong spin-orbit interaction. Investigating these bands using a projection into a…
Very accurate wave functions are calculated for small transition metal oxide molecules. These wave functions are decomposed using reduced density matrices to study the underlying correlation of electrons. The correlation is primarily of…
Experimental results on the metal-insulator transitions and the anomalous properties of strongly interacting two-dimensional electron systems are reviewed and critically analyzed. Special attention is given to recent results for the…
It is generally believed that spin-orbit coupling (SOC) follows Z4 (atomic number) dependence and becomes significant only in heavy elements. Consequently, SOC in 3d transition metals should be negligible given their small Z. Using dynamic…
Coulomb interaction between electrons on p-orbitals of oxygen atom in strongly correlated compounds is not negligible, since its value (U_p) has comparable order of magnitude with the value of Coulomb interaction on d-orbitals of transition…
The orbital Hall effect (OHE), resulting from non-trivial quantum geometry of 2D materials, has several potential advantages over the spin Hall effect (SHE), the latter being well known for its many applications in spintronics. Like the…