Spectral Properties of Correlated Materials: Local Vertex and Non-Local Two-Particle Correlations from Combined GW and Dynamical Mean Field Theory

We present a fully self-consistent combined GW and dynamical mean field (GW+DMFT) study of the spectral properties of the extended two-dimensional Hubbard model. The inclusion of the local dynamical vertex stemming from the DMFT self-energy and polarization is shown to cure the problems of self-consistent GW in the description of spectral properties. We calculate the momentum-resolved spectral functions, the two-particle polarization and electron loss spectra, and show that the inclusion of GW in extended DMFT leads to a narrowing of the quasi-particle width and more pronounced Hubbard bands in the metallic regime as one approaches the charge-ordering transition. Finally, the momentum-dependence introduced by GW into the extended DMFT description of collective modes is found to affect their shape, giving rise to dispersive plasmon-like long-wavelength and stripe modes.Comment: 5 pages, 4 figure

Breakup of the Fermi surface near the Mott transition in low-dimensional systems

We investigate the Mott transition in weakly-coupled one-dimensional (1d) fermionic chains. Using a generalization of Dynamic Mean Field Theory, we show that the Mott gap is suppressed at some critical hopping $t_{\perp}^{c2}$. The transition from the 1d insulator to a 2d metal proceeds through an intermediate phase where the Fermi surface is broken into electron and hole pockets. The quasiparticle spectral weight is strongly anisotropic along the Fermi surface, both in the intermediate and metallic phases. We argue that such pockets would look like `arcs' in photoemission experiments.Comment: REVTeX 4, 5 pages, 4 EPS figures. References added; problem with figure 4 fixed; typos correcte

Non-Fermi Liquid Behavior and Double-Exchange Physics in Orbital-Selective Mott Systems

We study a multi-band Hubbard model in its orbital selective Mott phase, in which localized electrons in a narrow band coexist with itinerant electrons in a wide band. The low-energy physics of this phase is shown to be closely related to that of a generalized double-exchange model. The high-temperature disordered phase thus differs from a Fermi liquid, and displays a finite scattering rate of the conduction electrons at the Fermi level, which depends continuously on the spin anisotropy.Comment: 5 pages, minor typos correcte

Deconfinement transition and Luttinger to Fermi Liquid crossover in quasi one-dimensional systems

We investigate a system of one dimensional Hubbard chains of interacting fermions coupled by inter-chain hopping. Using a generalization of the Dynamical Mean Field Theory we study the deconfinement transition from a Mott insulator to a metal and the crossover between Luttinger and Fermi liquid phases. One-particle properties, local spin response and inter-chain optical conductivity are calculated. Possible applications to organic conductors are discussed.Comment: 5 page

Theory of quasiparticle spectra for Fe, Co, and Ni: bulk and surface

The correlated electronic structure of iron, cobalt and nickel is investigated within the dynamical mean-field theory formalism, using the newly developed full-potential LMTO-based LDA+DMFT code. Detailed analysis of the calculated electron self-energy, density of states and the spectral density are presented for these metals. It has been found that all these elements show strong correlation effects for majority spin electrons, such as strong damping of quasiparticles and formation of a density of states satellite at about -7 eV below the Fermi level. The LDA+DMFT data for fcc nickel and cobalt (111) surfaces and bcc iron (001) surface is also presented. The electron self energy is found to depend strongly on the number of nearest neighbors, and it practically reaches the bulk value already in the second layer from the surface. The dependence of correlation effects on the dimensionality of the problem is also discussed.Comment: 15 pages, 24 figure

Low-energy models for correlated materials: bandwidth renormalization from Coulombic screening

We provide a prescription for constructing Hamiltonians representing the low energy physics of correlated electron materials with dynamically screened Coulomb interactions. The key feature is a renormalization of the hopping and hybridization parameters by the processes that lead to the dynamical screening. The renormalization is shown to be non-negligible for various classes of correlated electron materials. The bandwidth reduction effect is necessary for connecting models to materials behavior and for making quantitative predictions for low-energy properties of solids.Comment: 4 pages, 2 figure

Spin-dependent Hedin's equations

Hedin's equations for the electron self-energy and the vertex were originally derived for a many-electron system with Coulomb interaction. In recent years it has been increasingly recognized that spin interactions can play a major role in determining physical properties of systems such as nanoscale magnets or of interfaces and surfaces. We derive a generalized set of Hedin's equations for quantum many-body systems containing spin interactions, e.g. spin-orbit and spin-spin interactions. The corresponding spin-dependent GW approximation is constructed.Comment: 5 pages, 1 figur