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The first part of this article centers on the fact that key features of the dynamical response of weakly-correlated materials (the alkalis, Al), have been found experimentally to differ qualitatively from simple-model behavior. In the…
The electronic structure of a single monatomic gold wire is presented for the first time. It has been obtained with state-of-the-art ab-initio full-potential density-functional (DFT) LMTO (linearized muffin-tin orbital) calculations taking…
Ultrathin CrSBr flakes are exfoliated \emph{in situ} on Au(111) and Ag(111) and their electronic structure is studied by angle-resolved photoemission spectroscopy. The thin flakes' electronic properties are drastically different from those…
The negative thermal expansion (NTE) effect has been found generally combined with structural phase transitions. However, the charge and orbital freedoms of the NTE has not been well studied. This study employs angle-resolved photoemission…
Using LDA+GTB (local density approximation+generalized tight-binding) hybrid scheme we investigate the band structure of the electron-doped high-$T_c$ material Sm$_{2-x}$Ce$_{x}$CuO$_4$. Parameters of the minimal tight-binding model for…
Electronic band structure for electrons bound on periodic minimal surfaces is differential-geometrically formulated and numerically calculated. We focus on minimal surfaces because they are not only mathematically elegant (with the surface…
Recently, it has been shown how topological phases of matter with crystalline symmetry and $U(1)$ charge conservation can be partially characterized by a set of many-body invariants, the discrete shift $\mathscr{S}_{\text{o}}$ and electric…
The objective of this work is to study the effects of charge redistribution, applied layer-normal electric fields, applied strain, and layer engineering on the band alignment of Black Phosphorus (BP)/Molybdenum disulphide (MoS2)…
Electron-defect ($e$-d) interactions govern charge carrier dynamics at low temperature, where they limit the carrier mobility and give rise to phenomena of broad relevance in condensed matter physics. Ab initio calculations of $e$-d…
A means to take advantage of molecular similarity to lower the computational cost of electronic structure theory is proposed, in which parameters are embedded into a low-cost, low-level (LL) ab initio theory and adjusted to obtain agreement…
The low-energy amplitude of Compton scattering on the bound state of two charged particles of arbitrary masses, charges and spins is calculated. A case in which the bound state exists due to electromagnetic interaction (QED) is considered.…
We describe electromagnetic and favored \alpha-transitions to rotational bands in odd-mass nuclei built upon a single particle state with angular momentum projection $\Omega=\frac{1}{2}$ in the region $88 \le Z \le 98$. We use the particle…
The electronic structure of the doped manganites Pr$_{1-x}$Ca$_x$MnO$_3$ was calculated by the LSDA+U method which takes into account the local Coulomb interaction between d-electrons of transition metal ions. In contrast to the standard…
Transition metal oxides exhibit a wide range of tunable electronic properties arising from the complex interplay of charge, spin, and lattice degrees of freedom, governed by their $d$ orbital configurations, making them particularly…
Electrons in a simple correlated system behave either as itinerant charge carriers or as localized moments. However, there is growing evidence for the coexistence of itinerant electrons and local moments in transition metals with nearly…
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,…
Magnetic heterostructures that combine large spin-orbit torque efficiency, perpendicular magnetic anisotropy, and low resistivity are key to develop electrically-controlled memory and logic devices. Here we report on vector measurements of…
We investigate instabilities in the charge channel in the vicinity of (meta-)magnetic transitions of itinerant electron systems. Based on a weak coupling analysis we argue that in a one-band $t$-$t'$ Hubbard model near the van Hove filling…
Orbital order describes a quantum state where occupied orbitals line up in a periodic pattern. While orbital physics plays a fundamental and universal role in strongly correlated electron systems, the existence and particularly the band…
Spin and charge fluctuations at vicinity of metal-to-Mott insulator transitions are studied in an organic solid with molecular dimers. The extended Hubbard model taking account of the internal electronic degree of freedom in a molecular…