Related papers: Electronic structure and electron energy-loss spec…

Measurements by high-resolution electron energy-loss spectroscopy (HREELS) of NaxCoO2 reveal spectral features that differ remarkably between the metallic Na0.33CoO2 and the charge-ordered insulator Na0.5CoO2. Calculations by density…

Electron energy loss (EEL) spectra have been obtained on materials with the nominal compositions of Na0.33CoO2_yH2O (y = 0, 0.6 and 1.3). Spectral analyses revealed systematic changes in the low-loss energy region (< 10eV) and the core…

A systematic LSDA+U study of doping effects on the electronic and structural properties of single layer CoO2 is presented. Undoped CoO2 is a charge transfer insulator within LSDA+U and a metal with a high density of states (DOS) at the…

Motivated by recently reported experimental phase diagrams, we study the effects of CoO6 distortion on the electronic structure in NaxCoO2.yH2O. We construct the multiband tight-binding model by employing the LDA result. Analyzing this…

The electronic band structures of the parent compound Na0.3CoO2 and the hydrated superconductor Na0.3CoO2.1.3H2O were evaluated using the local spin density approximation (LSDA). Systematic analysis on the bands near the Fermi surface (FS)…

A comprehensive investigation of the electronic and magnetic properties of NaOsO3 has been made using the first principle calculations, in order to understand the importance of Coulomb interaction, spin-orbit coupling and magnetic order in…

The problem of importance of strong correlations for the electronic structure, transport and magnetic properties of half--metallic ferromagnetic CrO_2 is addressed by performing density functional electronic structure calculations in the…

The electronic structure of Na$_x$CoO$_2$ revealed by recent photoemission experiments shows important deviations from band theory predictions. The six small Fermi surface pockets predicted by LDA calculations have not been observed as the…

We study the optical properties of the layered rhodium oxide K0.49RhO2, which is isostructural to the thermoelectric material NaxCoO2. The optical conductivity shows broad interband transition peaks as well as a low-energy Drude-like…

High-energy (h$\nu$ = 5.95 keV) synchrotron Photoemission spectroscopy (PES) is used to study bulk electronic structure of Na$_{0.35}$CoO$_{2}$.1.3H$_{2}$O, the layered superconductor. In contrast to 3-dimensional doped Co oxides, Co…

The electronic structure of the $(2\sqrt{2}\times\sqrt{2})R45^{\circ}$ O/Cu(001) system has been calculated using locally self-consistent, real space multiple scattering technique based on first principles. Oxygen atoms are found to perturb…

By using pseudopotential method with local spin density functional approximation, the electronic band structures of Na$_{x}$CoO$_{2}$ are calculated for $x=0.25$, 0.5, 0.75, and $x=1$ in the presence of the structure relaxations. As…

We have studied the electronic structure of the spin-gapped system CsV$_2$O$_5$ by means of an ab initio calculation. Our analysis and a re-examination of the susceptibility data indicate that the behavior of this system is much closer to…

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…

The determination by powder neutron diffraction of the ambient temperature crystal structures of compounds in the NaxCoO2 family, for 0.3 < x <= 1.0, is reported. The structures consist of triangular CoO2 layers with Na ions distributed in…

Band structure of metallic sodium cobaltate Na$_x$CoO$_2$ ($x$=0.33, 0.48, 0.61 0.72) has been investigated by local density approximation+Hubbard $U$ (LDA+$U$) method and within Gutzwiller approximation for the Co-$t_{2g}$ manifold.…

We argue that the electronic structure considered in a Phys. Rev. Lett. paper 94 (2005) 146402 of the Co3+ ion in the CoO6 octahedron of NaxCoO2 is completely wrong. The presented Fig. 1 is redrawn here as Fig. 1. For physically adequate…

In a common paradigm, the electronic structure of condensed matter is divided into weakly and strongly correlated compounds. While conventional band theory usually works well for the former class, many-body effects are essential for the…

We have calculated the optical spectra of Na$_{x}$CoO$_2$ for $x$=0.3, 0.5, and 0.7 within the LDA. We compare our results to available experimental data and show that the important features and trends are reproduced well, but there is a…

The electronic properties of Co in bulk Na0.7CoO2 and the superconducting hydrated compound Na0.35CoO2 - y H2O have been investigated by x-ray absorption spectroscopy (XAS) and resonant inelastic x-ray scattering (RIXS) using hard x-rays.…