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Oxygen packaging in transition metal oxides determines the metal-oxygen hybridization and electronic occupation at metal orbitals. Strontium vanadate (SrVO$_3$), having a single electron in a $3d$ orbital, is thought to be the simplest…
Employing a recently developed many-body technique that allows for the incorporation of thermal effects, the rich phase diagram of a two dimensional two orbital (degenerate $d_{xz}$ and $d_{yz}$) Hubbard model is presented varying…
The electronic states of many Mott insulators, including iridates, are often conceptualized in terms of localized atomic states such as the famous "$J_\text{eff}=1/2$ state". Although, orbital hybridization can strongly modify such states…
The ground state of colloidal magnetic particles in a modulated channel are investigated as function of the tilt angle of an applied magnetic field. The particles are confined by a parabolic potential in the transversal direction while in…
Stabilization of unusual spin-orbit driven magnetic orderings are achieved for chains of Mn atoms deposited on a W(110) substrate. First-principles electronic structure calculations show that the ground state spin configuration is…
We study the origin of the temperature-induced Mott transition in Ca2RuO4. As a method we use the local-density approximation+dynamical mean-field theory. We show the following. (i) The Mott transition is driven by the change in structure…
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,…
Orbitally ordered states evolving coincidentally with structural distortions and magnetic ordering provide a novel route to controlling electronic and magnetic properties of materials through external fields. We report an unprecedented…
It is shown that the time-reversal symmetry is broken during the phase transition causing orbital ordering in a crystal with Jahn-Teller (J-T) ions. This means that such phase transitions are magnetic ones. As an example we have considered…
SrRu2O6 has unique magnetic properties. It is characterized by a very high N\'eel temperature, despite its quasi-two-dimensional structure, and has a magnetic moment more than twice reduced compared to the formal ionic count. First…
Orbital angular momentum and torque transfer play central roles in a wide range of magnetic textures and devices including skyrmions and spin-torque electronics(1-4). Analogous topological structures are now also being explored in…
We use DFT to study the effect of molecular adsorbates on the conductance of metallic carbon nanotubes. The five molecules considered (NO2, NH2, H, COOH, OH) lead to similar scattering of the electrons. The adsorption of a single molecule…
Transport property under metallic ferroaxial ordering in an external magnetic field is theoretically investigated. After presenting the relation between the magnetoconductivity tensor and ferroaxial moment from the symmetry viewpoint, we…
Some Bravais lattices have a particular geometry that can slow down the motion of Bloch electrons by pre-localization due to the band-structure properties. Another known source of electronic localization in solids is the Coulomb repulsion…
We demonstrate that chirality of the electron scattering in Weyl semimetals leads to the formation of magnetic chemical bonds for molecular states of a pair of impurities. The effect is associated with the presence of time-reversal symmetry…
By applying dynamical mean-field theory in combination with exact diagonalization at zero temperature to a half-filled Hubbard model with two orbitals having distinct noninteracting densities of states, we show that an orbital selective…
Using realistic low-energy model with parameters derived from the first-principles electronic structure calculation, we address the origin of the quasi-one-dimensional behavior in orthorhombic NaV$_2$O$_4$, consisting of the double chains…
We present evidence of strain-induced modulation of electron correlation effects and increased orbital anisotropy in the rutile phase of epitaxial VO$_2$/TiO$_2$ films from hard x-ray photoelectron spectroscopy and soft V L-edge x-ray…
In experiments and applications usually the spin magnetic moment of magnons is considered. In this Paper we identify an additional degree of freedom of magnons: an \emph{orbital} magnetic moment brought about by spin-orbit coupling.Our…
We study the electronic structure of cubic phase uranium dioxide at different volumes using a combination of density functional theory and dynamical mean-field theory. The \emph{ab initio} calculations predict an orbital-selective Mott…