No Arabic abstract
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 upturn, reminiscent of the optical spectra of NaxCoO2. We find that the peaks clearly shift to higher energies with respect to those of NaxCoO2, indicating a larger crystal-field splitting between eg and t2g bands in K0.49RhO2. The Drude weights suggest that the effective mass of K0.49RhO2 is almost two times smaller than that of NaxCoO2. These differences in electronic structures and correlation effects between NaxCoO2 and K0.49RhO2 are discussed in terms of the difference between Co 3d and Rh 4d orbitals.
Using the recently developed N-th order muffin-tin orbital-based downfolding technique in combination with the Dynamical Mean Field theory, we investigate the electronic properties of the much discussed Mott insulator TiOCl in the undimerized phase. Inclusion of correlation effects through this approach provides a description of the spectral function into an upper and a lower Hubbard band with broad valence states formed out of the orbitally polarized, lower Hubbard band. We find that these results are in good agreement with recent photo-emission spectra.
Since their discovery nearly a decade ago, plutonium-based superconductors have attracted considerable interest, which is now heightened by the latest discovery of superconductivity in PuCoIn5. In the framework of density functional theory (DFT) within the generalized gradient approximation (GGA) together with dynamical mean-field theory (DMFT), we present a comparative study of the electronic structure of PuCoIn5 with the related material, PuCoGa5. Overall, a similar GGA-based electronic structure, including the density of states, energy dispersion, and Fermi surface topology, was found for both compounds. The GGA Pu 5f band was narrower in PuCoIn5 than in PuCoGa5, resulting in an effective reduction of Kondo screening in the former system, as also shown by DMFT calculations. This phenomenon is due to the expanded lattice for PuCoIn5.
We present parameter-free LDA+DMFT (local density approximation + dynamical mean field theory) results for the many-body spectra of cubic SrVO3 and orthorhombic CaVO3. Both systems are found to be strongly correlated metals, but not on the verge of a metal-insulator transition. In spite of the considerably smaller V-O-V bond angle in CaVO3 the LDA+DMFT spectra of the two systems for energies E<E_F are very similar, their quasiparticle parts being almost identical. The calculated spectrum for E>E_F shows more pronounced, albeit still small, differences. This is in contrast to earlier theoretical and experimental conclusions, but in good agreement with recent bulk-sensitive photoemission and x-ray absorption experiments.
We discuss the spectral, transport and magnetic properties of quantum nanowires composed of Nleq 13 atoms and containing either even or odd numbers of valence electrons. In our approach we combine Exact Diagonalization and Ab Initio calculations (EDABI method). The analysis is performed as a function of the interatomic distance. The momentum distribution differs drastically for those obtained for even N with those for odd N, whereas the Drude weight evolves smoothly. A role of boundary conditions is stressed.
We have investigated the effect of the long-range Coulomb interaction on the one-particle excitation spectrum of n-type Germanium, using tunneling spectroscopy on mechanically controllable break junctions. The tunnel conductance was measured as a function of energy and temperature. At low temperatures, the spectra reveal a minimum at zero bias voltage due to the Coulomb gap. In the temperature range above 1 K the Coulomb gap is filled by thermal excitations. This behavior is reflected in the temperature dependence of the variable-range hopping resitivity measured on the same samples: Up to a few degrees Kelvin the Efros-Shkovskii ln$R propto T^{-1/2}$ law is obeyed, whereas at higher temperatures deviations from this law are observed, indicating a cross-over to Motts ln$R propto T^{-1/4}$ law. The mechanism of this cross-over is different from that considered previously in the literature.