Theory of Core-Level Photoemission and the X-ray Edge Singularity Across the Mott Transition

The zero temperature core-level photoemission spectrum is studied across the metal to Mott insulator transition using dynamical mean-field theory and Wilson's numerical renormalization group. An asymmetric power-law divergence is obtained in the metallic phase with an exponent alpha(U,Q)-1 which depends on the strength of both the Hubbard interaction U and the core-hole potential Q. For Q <~ U_c/2 alpha decreases with increasing U and vanishes at the transition (U -> U_c) leading to a symmetric peak in the insulating phase. For Q >~ U_c/2, alpha remains finite close to the transition, but the integrated intensity of the power-law vanishes and there is no associated peak in the insulator. The weight and position of the remaining peaks in the spectra can be understood within a molecular orbital approach.Comment: 5 pages, 6 figure

Universality and Critical Behavior at the Mott transition

We report conductivity measurements of Cr-doped V2O3 using a variable pressure technique. The critical behavior of the conductivity near the Mott-insulator to metal critical endpoint is investigated in detail as a function of pressure and temperature. The critical exponents are determined, as well as the scaling function associated with the equation of state. The universal properties of a liquid-gas transition are found. This is potentially a generic description of the Mott critical endpoint in correlated electron materials.Comment: 3 figure

Dynamical singlets and correlation-assisted Peierls transition in VO2

A theory of the metal-insulator transition in vanadium dioxide from the high-temperature rutile to the low- temperature monoclinic phase is proposed on the basis of cluster dynamical mean field theory, in conjunction with the density functional scheme. The interplay of strong electronic Coulomb interactions and structural distortions, in particular the dimerization of vanadium atoms in the low temperature phase, plays a crucial role. We find that VO2 is not a conventional Mott insulator, but that the formation of dynamical V-V singlet pairs due to strong Coulomb correlations is necessary to trigger the opening of a Peierls gap.Comment: 5 page

Ab-initio Gutzwiller method: first application to Plutonium

Except for small molecules, it is impossible to solve many electrons systems without imposing severe approximations. If the configuration interaction approaches (CI) or Coupled Clusters techniques \cite{FuldeBook} are applicable for molecules, their generalization for solids is difficult. For materials with a kinetic energy greater than the Coulomb interaction, calculations based on the density functional theory (DFT), associated with the local density approximation (LDA) \cite{Hohenberg64, Kohn65} give satisfying qualitative and quantitative results to describe ground state properties. These solids have weakly correlated electrons presenting extended states, like $sp$ materials or covalent solids. The application of this approximation to systems where the wave functions are more localized ($d$ or $f$-states) as transition metals oxides, heavy fermions, rare earths or actinides is more questionable and can even lead to unphysical results : for example, insulating FeO and CoO are predicted to be metalic by the DFT-LDA..

Towards analytical approaches to the dynamical-cluster approximation

I introduce several simplified schemes for the approximation of the self-consistency condition of the dynamical cluster approximation. The applicability of the schemes is tested numerically using the fluctuation-exchange approximation as a cluster solver for the Hubbard model. Thermodynamic properties are found to be practically indistinguishable from those computed using the full self-consistent scheme in all cases where the non-interacting partial density of states is replaced by simplified analytic forms with matching 1st and 2nd moments. Green functions are also compared and found to be in close agreement, and the density of states computed using Pad\'{e} approximant analytic continuation shows that dynamical properties can also be approximated effectively. Extensions to two-particle properties and multiple bands are discussed. Simplified approaches to the dynamical cluster approximation should lead to new analytic solutions of the Hubbard and other models

Potential-energy (BCS) to kinetic-energy (BEC)-driven pairing in the attractive Hubbard model

The BCS-BEC crossover within the two-dimensional attractive Hubbard model is studied by using the Cellular Dynamical Mean-Field Theory both in the normal and superconducting ground states. Short-range spatial correlations incorporated in this theory remove the normal-state quasiparticle peak and the first-order transition found in the Dynamical Mean-Field Theory, rendering the normal state crossover smooth. For $U$ smaller than the bandwidth, pairing is driven by the potential energy, while in the opposite case it is driven by the kinetic energy, resembling a recent optical conductivity experiment in cuprates. Phase coherence leads to the appearance of a collective Bogoliubov mode in the density-density correlation function and to the sharpening of the spectral function.Comment: 5 pages, 4 figure

The Finite Temperature Mott Transition in the Hubbard Model in Infinite Dimensions

We study the second order finite temperature Mott transition point in the fully frustrated Hubbard model at half filling, within Dynamical Mean Field Theory. Using quantum Monte Carlo simulations we show the existence of a finite temperature second order critical point by explicitly demonstrating the existence of a divergent susceptibility as well as by finding coexistence in the low temperature phase. We determine the location of the finite temperature Mott critical point in the (U,T) plane. Our study verifies and quantifies a scenario for the Mott transition proposed in earlier studies (Reviews of Modern Physics 68, 13, 1996) of this problem.Comment: 4 RevTex pages, uses epsf, 2 figure