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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.

Magnetic properties of Fe, Co, and Ni at finite temperatures have been investigated on the basis of the first-principles dynamical CPA (Coherent Potential Approximation) combined with the LDA (Local Density Approximation) + U Hamiltonian in the Tight-Binding Linear Muffintin Orbital (TB-LMTO) representation. The Hamiltonian includes the transverse spin fluctuation terms. Numerical calculations have been performed within the harmonic approximation with 4th-order dynamical corrections. Calculated single-particle densities of states in the ferromagnetic state indicate that the dynamical effects reduce the exchange splitting, suppress the band width of the quasi-particle state, and causes incoherent excitations corresponding the 6 eV satellites. Results of the magnetization vs temperature curves, paramagnetic spin susceptibilities, and the amplitudes of local moments are presented. Calculated Curie temperatures (TC) are reported to be 1930K for Fe, 2550K for Co, and 620K for Ni; TC for Fe and Co are overestimated by a factor of 1.8, while TC in Ni agrees with the experimental result. Effective Bohr magneton numbers calculated from the inverse susceptibilities are 3.0 µB (Fe), 3.0 µB (Co), and 1.6 µB (Ni), being in agreement with the experimental ones. Overestimate of TC in Fe and Co is attributed to the neglects of the higher-order dynamical effects as well as the magnetic short range order.

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The recently proposed generalized Kolbenstvedt model (GKLV) of Haque et al (2007 Eur. Phys. J. D 42 203), for the electron impact ionization (EII) of atoms, was applied to a wide range of K-, L- and M-shell electrons of ionic targets from threshold to 1 MeV incident energy. The set of species-independent parameters, two for each of the ionized orbits, is the same as that for neutral targets, and provides an excellent account of the EII cross-sectional data for 36 ions, including those belonging to Li, Be, B, C, N, O and Ne electronic sequences as well as those having 3s-, 3p- and 3d-configurations of the M-shell in a consistent manner. The performance of GKLV is found to be better than that of the modified version of the BELL model (Haque et al 2006 Phys. Rev. A 73 052703, Haque et al 2006 Phys. Scr. 74 377).