Related papers: Orbital Entanglement and The Double $d$-Shell Effe…
Using exact diagonalization, we study the spin-orbit coupling and interaction-induced mixing between $t_{2g}$ and $e_g$ $d$-orbital states in a cubic crystalline environment, as commonly occurs in transition metal oxides. We make a direct…
Interaction-driven metal-insulator transitions or Mott transitions are widely observed in condensed-matter systems. In multi-orbital systems, many-body physics is richer in which an orbital-selective metal-insulator transition is an…
Current theoretical studies of electronic correlations in transition metal oxides typically only account for the local repulsion between d-electrons even if oxygen ligand p-states are an explicit part of the effective Hamiltonian.…
Two-dimensional transition metal dichalcogenides (TMDs) exhibit an extensive variety of novel electronic properties, such as charge density wave quantum spin Hall phenomena, superconductivity, and Dirac and Weyl semi-metallic properties.…
The mechanical and electronic properties of transition metal dichalcogenide (TMD) monolayers corresponding to transition groups IV, VI, and X are explored under mechanical bending from first principles calculations using the strongly…
It has been generally accepted that the threshold structure observed in the oxygen K edge X-ray absorption spectrum in 3d transition metal oxides represents the electronic structure of the 3d transition metal. There is, however, no…
Pyrochlore oxides with chemical formula of A2B2O7 exhibit a diverse range of electronic properties as a representative family of quantum materials. These properties mostly stem from strong electron correlations at the transition metal B…
The state-of-the-art defect engineering techniques have paved the way to realize novel quantum phases out of pristine materials. Here, through density-functional calculations and model studies, we show that the chain-doped monolayer…
Transition metal dichalcogenides (TMDs) are a class of two-dimensional (2D) materials been widely studied for emerging electronic properties. In this work, we use computational simulations to examine the water adsorption on TMDs…
d-wave altermagnets have the magnetic octupole as their primary order parameter. A recent study [Han et al. arXiv 2409.14423 (2024)] demonstrated that magnetic octupole current can induce N\'eel vector dynamics. Therefore, identifying…
In the present work, we provide broadband dielectric spectra showing strong electrode polarization effects for various materials, belonging to very different material classes. This includes both ionic and electronic conductors as, e.g.,…
We study inverse spin and orbital Hall effects in 19 transition metals using spin-pumping driven by ferromagnetic resonance. Spin-to-charge conversion was measured in YIG/X(5), while orbital-to-charge conversion was probed in YIG/Pt(2)/X(5)…
Effects of the backward scattering with large momentum transfer are examined in two-dimensional electron system with a special emphasis on electrons around ($\pi$,0), (0,$\pi$). The phase diagram is shown in the plane of temperature $T$ and…
Direct analytical and numerical calculation show that two-electron atomic configuration can be unstable with respect to a static or dynamic shift of the electron shells. This enables to develop a so called non-rigid shell model for a…
We consider the effect of electron correlations on tunneling from a 2D electron layer in a magnetic field parallel to the layer. A tunneling electron can exchange its momentum with other electrons, which leads to an exponential increase of…
We discuss the effect of the dielectric environment (insulators and metal gates) on electronic transport in two-dimensional (2D) transition metal dichalcogenides (TMD) monolayers. We employ well-known ab initio methods to calculate the…
Metal-insulator transition was microscopically investigated by orbital-resolved nuclear magnetic resonance (OR-NMR) spectroscopy in a single crystal of vanadium dioxide VO$_2$. Observations of the anisotropic $^{51}$V Knight shift and the…
A recent development in quantum chemistry has established the quantum mutual information between orbitals as a major descriptor of electronic structure. This has already facilitated remarkable improvements of numerical methods and may lead…
We study holographic superconductor model with two scalar fields coupled to one single Maxwell field in the AdS soliton background away from the probe limit. We disclose properties of phase transitions mostly from the holographic…
Correlations derived through single-particle approximations of the many-body problem frequently result in erroneously inflated or diminished physical properties. In the context of transition metals, the impact of correlations can be…