Gutzwiller-Correlated Wave Functions: Application to Ferromagnetic Nickel

Ferromagnetic Nickel is the most celebrated iron group metal with pronounced discrepancies between the experimental electronic properties and predictions of density functional theories. In this work, we show in detail that the recently developed multi-band Gutzwiller theory provides a very good description of the quasi-particle band structure of nickel. We obtain the correct exchange splittings and we reproduce the experimental Fermi-surface topology. The correct (111)-direction of the magnetic easy axis and the right order of magnitude of the magnetic anisotropy are found. Our theory also reproduces the experimentally observed change of the Fermi-surface topology when the magnetic moment is oriented along the (001)-axis. In addition to the numerical study, we give an analytical derivation for a much larger class of variational wave-functions than in previous investigations. In particular, we cover cases of superconductivity in multi-band lattice systems.Comment: 35 pages, 3 figure

The clustering of ultra-high energy cosmic rays and their sources

The sky distribution of cosmic rays with energies above the 'GZK cutoff' holds important clues to their origin. The AGASA data, although consistent with isotropy, shows evidence for small-angle clustering, and it has been argued that such clusters are aligned with BL Lacertae objects, implicating these as sources. It has also been suggested that clusters can arise if the cosmic rays come from the decays of very massive relic particles in the Galactic halo, due to the expected clumping of cold dark matter. We examine these claims and show that both are in fact not justified.Comment: 13 pages, 8 figures, version in press at Phys. Rev.

Dynamical mean-field approach to materials with strong electronic correlations

We review recent results on the properties of materials with correlated electrons obtained within the LDA+DMFT approach, a combination of a conventional band structure approach based on the local density approximation (LDA) and the dynamical mean-field theory (DMFT). The application to four outstanding problems in this field is discussed: (i) we compute the full valence band structure of the charge-transfer insulator NiO by explicitly including the p-d hybridization, (ii) we explain the origin for the simultaneously occuring metal-insulator transition and collapse of the magnetic moment in MnO and Fe2O3, (iii) we describe a novel GGA+DMFT scheme in terms of plane-wave pseudopotentials which allows us to compute the orbital order and cooperative Jahn-Teller distortion in KCuF3 and LaMnO3, and (iv) we provide a general explanation for the appearance of kinks in the effective dispersion of correlated electrons in systems with a pronounced three-peak spectral function without having to resort to the coupling of electrons to bosonic excitations. These results provide a considerable progress in the fully microscopic investigations of correlated electron materials.Comment: 24 pages, 14 figures, final version, submitted to Eur. Phys. J. for publication in the Special Topics volume "Cooperative Phenomena in Solids: Metal-Insulator Transitions and Ordering of Microscopic Degrees of Freedom

Evidence for Shock Acceleration and Intergalactic Magnetic Fields in a Large-Scale Filament of Galaxies ZwCl 2341.1+0000

We report the discovery of large-scale diffuse radio emission from what appears to be a large-scale filamentary network of galaxies in the region of cluster ZwCl 2341.1+0000, and stretching over an area of at least $6 h^{-1}_{50}$ Mpc in diameter. Multicolour CCD observations yield photometric redshifts indicating that a significant fraction of the optical galaxies in this region is at a redshift of z=0.3. This is supported by spectroscopic measurements of 4 galaxies in the SDSS survey at a mean z=0.27. We present VLA images at 20 cm (NVSS) and 90 cm wavelengths, showing the detailed radio structure of the filaments. Comparison with the VLA high resolution FIRST radio survey shows that the diffuse emission is not due to known individual point sources. The diffuse radio-emission has a spectral index $\alpha \lesssim -0.5$, and is most likely synchrotron emission from relativistic charged particles in an inter-galactic magnetic field. Furthermore, this optical/radio structure is detected in X-rays by the ROSAT all-sky survey. It has a 0.1--2.4 keV luminosity of about $10^{44}$ erg s$^{-1}$ and shows an extended highly non-relaxed morphology. These observations suggest that ZwCl 2341.1+0000 is possibly a proto-cluster of galaxies in which we are witnessing the process of structure formation. We show (both analytically and by numerical simulations) that the energetics of accretion shocks generated in forming large-scale structures are sufficient to produce enough high energy cosmic-ray (CR) electrons required to explain the observed radio emission, provided a magnetic field of strength of about 1 micro Gauss is present there.Thus it is the first evidence of cosmic-ray particle acceleration and magnetic fields occuring on a super-cluster scale. (Abridged)Comment: Replaced with the published version. The published paper can be accessed from http://www.elsevier.com/gej-ng/10/33/29/71/56/53/article.htm

Organic Superconductors: when correlations and magnetism walk in

This survey provides a brief account for the start of organic superconductivity motivated by the quest for high Tc superconductors and its development since the eighties'. Besides superconductivity found in 1D organics in 1980, progresses in this field of research have contributed to better understand the physics of low dimensional conductors highlighted by the wealth of new remarkable properties. Correlations conspire to govern the low temperature properties of the metallic phase. The contribution of antiferromagnetic fluctuations to the interchain Cooper pairing proposed by the theory is borne out by experimental investigations and supports supercondutivity emerging from a non Fermi liquid background. Quasi one dimensional organic superconductors can therefore be considered as simple prototype systems for the more complex high Tc materials.Comment: 41 pages, 21 figures to be published in Journal of Superconductivity and Novel Magnetis

Elucidation of active site residues of Arabidopsis thaliana flavonol synthase provides a molecular platform for engineering flavonols

10.1016/j.phytochem.2007.07.006Phytochemistry69166-7