Dynamical coherent-potential approximation approach to excitation spectra in 3d transition metals

First-principles dynamical CPA (Coherent-Potential Approximation) for electron correlations has been developed further by taking into account higher-order dynamical corrections with use of the asymptotic approximation. The theory is applied to the investigations of a systematic change of excitation spectra in $3d$ transition metals from Sc to Cu at finite temperatures. It is shown that the dynamical effects damp main peaks in the densities of states (DOS) obtained by the local density approximation to the density functional theory, reduce the band broadening due to thermal spin fluctuations, create the Mott-Hubbard type bands in the case of fcc Mn and fcc Fe, and create a small hump corresponding to the `6 eV' satellite in the case of Co, Ni, and Cu. Calculated DOS explain the X-ray photoelectron spectroscopy data as well as the bremsstrahlung isochromat spectroscopy data. Moreover, it is found that screening effects on the exchange energy parameters are significant for understanding the spectra in magnetic transition metals.Comment: To be published in Phys. Rev.

Elastic scattering of electrons and positrons from In-115 atoms over the energy range 1 eV-0.5 GeV

We present a theoretical study on the calculations of various cross sections related to the scattering of electrons and positrons from indium atoms. Our calculations cover the energy range 1 eV <= E-i <= 0.5 GeV. We have employed two approaches, applicable for two domains of energy, based on the Dirac partial-wave analysis. In one approach, we have used both the atomic and nuclear potentials to calculate the cross sections for the low and intermediate energies. The other approach, valid for the high-energy scattering, utilizes only the nuclear potential for the phase-shift analysis, and considers the magnetic scattering from the nucleus too. We report the calculations of differential, integral, momentum-transfer and viscosity cross sections along with the spin asymmetries for the elastic scattering of electrons and positrons. Moreover, we have analyzed the critical minima in the elastic differential cross sections, and also computed the absorption and total cross sections. Our results agree reasonably with the available experimental data and other calculations

Nonlocal Excitations and 1/8 Singularity in Cuprates

Momentum-dependent excitation spectra of the two-dimensional Hubbard model on the square lattice have been investigated at zero temperature on the basis of the full self-consistent projection operator method in order to clarify nonlocal effects of electron correlations on the spectra. It is found that intersite antiferromagnetic correlations cause shadow bands and enhance the Mott-Hubbard splittings near the half-filling. Furthermore nonlocal excitations are shown to move the critical doping concentration $\delta^{\ast}_{h}$, at which the singular quasiparticle peak is located just on the Fermi level, from $\delta^{\ast}_{h}=0.153$ (the single-site value) to $\delta^{\ast}_{h}=0.123$. The latter suggests the occurance of an instability such as the stripe at $\delta^{\ast}_{h}=1/8$.Comment: 4 pages, 5 figures; to be published in the Journal of Korean Physical Society (ICM12

Elastic scattering of electrons and positrons by atomic magnesium

The elastic, differential and integrated, and total cross sections for the scattering of electrons and positrons by magnesium atom have been calculated. These calculations are done within the framework of complex electron/positron-atom optical potential and relativistic Dirac partial wave analysis at the impact energies 0.1–1000 eV for both the projectiles. The present results are compared with available experimental data and some other theoretical calculations

Scattering of e

The differential, total, momentum transfer and viscosity cross sections for the elastic scattering of electrons and positrons by ytterbium atoms have been calculated. We have also calculated the total inelastic and ionization cross sections. In addition, the Sherman function S(θ) and the inelastic mean free paths have been determined for the scattering of both projectiles. The critical minima in the elastic differential cross sections (DCS) were determined from the analysis of the DCS and S(θ). These investigations have been carried out within the framework of two different theoretical approaches at the impact energies 1 eV–0.5 GeV for both projectiles. In the atomic domain the solution involves a complex projectile-atom optical potential while in the nuclear domain only the nuclear potential has been employed. Both approaches employ the Dirac partial wave analysis. Our results are in reasonable agreement with available experimental data and other theoretical findings. To the best of our knowledge, for positron scattering, there are no experimental data available in the literature