相关论文: Electronic correlations of element cerium under hi…

The structure and thermodynamic state of a system changes under the influence of external electric fields. Neutral systems are characterized by their dielectric constant epsilon, while charged ones also by their charge distribution. In this…

The electronic structure of selected rare-earth atoms adsorbed on a free-standing graphene was investigated using methods beyond the conventional density functional theory (DFT+U, DFT+HIA and DFT+ED). The influence of the electron…

We report calculation of the energy spectrum and the spectroscopic properties of the superheavy element ion: Rf^+. We use the 4-component relativistic Dirac-Coulomb Hamiltonian and the multireference configuration interaction (MRCI) model…

We investigate the electronic structure of Sr$_2$FeMoO$_6$ combining photoemission spectroscopy with a wide range of photon energies and electronic structure calculations based on first-principle as well as model Hamiltonian approaches to…

In the heavy fermion materials, the characteristic energy scales of many exotic strongly correlated phenomena (Kondo effect, magnetic order, superconductivity, etc.) are at milli-electron-volt order, implying that the heavy fermion…

We investigate low-temperature electronic states of the series of organic conductors $\beta^{\prime\prime}$-(BEDT-TTF)$_4$[(H$_3$O)M(C$_2$O$_4$)$_3$]G, where BEDT-TTF is bis(ethylenedithio)tetrathiafulvalene, and M and G represent trivalent…

We compute the equilibrium crystal structure and phase stability of iron at the alpha(bcc)-gamma(fcc) phase transition as a function of temperature, by employing a combination of ab initio methods for calculating electronic band structures…

Using first-principles variable-composition evolutionary methodology, we explored the high-pressure structures of beryllium hydrides between 0 and 400 GPa. We found that BeH$_2$ remains the only stable compound in this pressure range. The…

The electronic structures of the ferromagnetic superconductors $\mathrm{UGe}_2$ and $\mathrm{UCoGe}$ in the paramagnetic phase were studied by angle-resolved photoelectron spectroscopy using soft X-rays ($h\nu =400-500$). The quasi-particle…

The electronic structure of the ferromagnetic material CeRh$_{3}$B$_{2}$ is studied by means of first-principles calculations with an emphasis on the treatment of localized $4f$ states around Ce. Via the construction of an effective spin…

Elemental calcium (Ca), a simple metal at ambient conditions, has attracted huge interest because of its unusual high-pressure behavior in structural, electrical, and melting properties whose origin remain unsolved. Here, using a…

The anisotropic electronic structure responsible for the antiferromagnetic transition in CeRu$_2$Al$_{10}$ at the unusually high temperature of $T_0$ = 28 K was studied using optical conductivity spectra, Ce 3d X-ray photoemission spectra,…

The electronic structure of Y$_{4}$Co$_{3}$ has been studied based on the density functional theory within the local-density approximation. The calculation indicates that Y$_{4}$Co$_{3}$ is very close to ferromagnetic instability. The Fermi…

On basis of analysis of experimental results for more than 200 compounds with 3d and 4f elements we conjecture that atoms with unfilled 3d and 4f shells preserve much of their atomic properties, manifested by the discrete electronic…

The electronic structure of the single molecule magnet system M[Fe(L)2]3*4CHCl3 (M=Fe,Cr; L=CH3N(CH2CH2O)2) has been studied using X-ray photoelectron spectroscopy, X-ray absorption spectroscopy, soft X-ray emission spectroscopy, and…

We analyze in detail the electronic properties of high pressure hydrogen around the liquid-liquid phase transition based on Coupled Electron-Ion Monte Carlo calculations. Computing the off-diagonal single particle density matrix and the…

Cerium-hexaboride (CeB$_6$) f-electron compound displays a rich array of low-temperature magnetic phenomena, including `magnetically hidden' order, identified as multipolar in origin via advanced x-ray scattering. From first-principles…

Understanding the nature of solvated electrons is important in studying a range of chemical and biological phenomena. This study investigates the structural and dynamical behavior of an excess electron in water, examining different…

Hydrogenated silicenes possess peculiar properties owing to the strong H-Si bonds, as revealed by an investigation using first principles calculations. The various charge distributions, bond lengths, energy bands, and densities of states…

The electronic structures of Sr_{14-x}Ca_{x}Cu24O41 are calculated within the local density approximation. Around the Fermi energy there exist quasi-one-dimensional bands originated from the ladder and chain layers. The nearest-neighbor…