Related papers: Charge Transfer Excitations in Insulating Copper O…
Measurements of the Hall coefficient in La$_{2-x}$Sr$_x$CuO$_4$, ranging from the undoped ($x = p = 0$) Mott insulator to overdoped compounds, exhibit a temperature dependence that offers insights into their electronic structure. We…
Momentum-resolved resonant inelastic x-ray scattering (RIXS) spectroscopy has been carried out at the Fe K edge, successfully for the first time. The RIXS spectra of a FeBO3 single crystal reveal a wealth of information on 1-10 eV…
Strong electron correlations drive Mott insulator transitions. Yet, there exists no framework to classify Mott insulators by their degree of correlation. Cuprate superconductors, with their tunable doping and rich phase diagrams, offer a…
Motivated by the recent resonant x-ray scattering (RXS) and resonant inelastic x-ray scattering (RIXS) experiments in electron-doped cuprates, we study the charge excitation spectrum in a layered t-J model with the long-range Coulomb…
We deal with a model for high-temperature superconductivity which maintains that in cuprates electrons running in the copper oxide layers, found in lattice of these materials, form spin-singlet bonds with electrons running in the…
The concept of charge-transfer (CT) transitions in ferrites is based on the cluster approach and takes into account the relevant interactions as the low-symmetry crystal field, spin-orbital, Zeeman, exchange and exchange-relativistic…
We use first-principles calculations to extract two essential microscopic parameters, the charge-transfer energy and the inter-cell oxygen-oxygen hopping, which correlate with the maximum superconducting transition temperature $\Tcmax$…
Organic solar cells are a promising avenue for renewable energy, and our study introduces a comprehensive model to investigate exciton dissociation processes at the donor-acceptor interface. Examining quantum efficiency and emitted phonons…
The fundamental optical excitations of correlated transition-metal compounds are typically identified with multielectronic transitions localized at the transition-metal site, such as $dd$ transitions. In this vein, intense interest has…
Correlation effects in CuO$_2$ layers give rise to a complicated landscape of collective excitations in high-T$_{\rm c}$ cuprates. Their description requires an accurate account for electronic fluctuations at a very broad energy range and…
We study the half filled extended Hubbard model on a two-dimensional square lattice using cluster dynamical mean field theory on clusters of size 8-20. We show that the model exhibits metallic, Mott insulating, and charge ordered phases,…
The spin properties of charge carriers confined in CuCl semiconductor nanocrystals (NCs) of different sizes (radius from 1.8 nm up to 28 nm) crystallized in a glass matrix are studied experimentally and theoretically. By means of…
We deal with a model for high-temperature superconductivity which maintains that in cuprates spin-singlet bonds are formed between electrons running in the neighbouring layers of copper oxide found in lattice of these materials. This model…
Modeling charge transfer well can require treating post-excitation orbital relaxations and handling medium to large molecules in realistic environments. By combining a state-specific correlation treatment with such orbital relaxations,…
Coulomb bound electron-hole pairs, excitons, govern the optical properties of semi-conducting transition metal dichalcogenides like MoS$_2$ and WSe$_2$. We study optical transitions at the K-point for 2H homobilayer MoS$_2$ in Density…
Excited states exhibiting double excitation character are notoriously difficult to model using conventional single-reference methods, such as adiabatic time-dependent density-functional theory (TD-DFT) or equation-of-motion coupled cluster…
The elementary CuO2 plane sustaining cuprate high-temperature superconductivity occurs typically at the base of a periodic array of edge-sharing CuO5 pyramids. Virtual transitions of electrons between adjacent planar Cu and O atoms,…
We investigate the dynamics of correlated charge carriers in the vicinity of the Mott metal-to-insulator transition in various of the title quasi-two-dimensional organic charge-transfer salts by means of fluctuation (noise) spectroscopy.…
We perform first principles, multiconfiguration calculations on clusters including several CuO$_6$ octahedra and study the ground-state electron distribution and electron--lattice couplings when holes are added to the undoped $d^9 p^6$…
While electron-phonon coupling (EPC) is crucial for Cooper pairing in conventional superconductors, its role in high-$T_c$ superconducting cuprates is debated. Using resonant inelastic x-ray scattering at the oxygen $K$-edge, we studied the…