Coexistence of solutions in dynamical mean-field theory of the Mott transition

In this paper, I discuss the finite-temperature metal-insulator transition of the paramagnetic Hubbard model within dynamical mean-field theory. I show that coexisting solutions, the hallmark of such a transition, can be obtained in a consistent way both from Quantum Monte Carlo (QMC) simulations and from the Exact Diagonalization method. I pay special attention to discretization errors within QMC. These errors explain why it is difficult to obtain the solutions by QMC close to the boundaries of the coexistence region.Comment: 3 pages, 2 figures, RevTe

Orbital selective Mott transition in multi-band systems: slave-spin representation and dynamical mean-field theory

We examine whether the Mott transition of a half-filled, two-orbital Hubbard model with unequal bandwidths occurs simultaneously for both bands or whether it is a two-stage process in which the orbital with narrower bandwith localizes first (giving rise to an intermediate `orbital-selective' Mott phase). This question is addressed using both dynamical mean-field theory, and a representation of fermion operators in terms of slave quantum spins, followed by a mean-field approximation (similar in spirit to a Gutzwiller approximation). In the latter approach, the Mott transition is found to be orbital-selective for all values of the Coulomb exchange (Hund) coupling J when the bandwidth ratio is small, and only beyond a critical value of J when the bandwidth ratio is larger. Dynamical mean-field theory partially confirms these findings, but the intermediate phase at J=0 is found to differ from a conventional Mott insulator, with spectral weight extending down to arbitrary low energy. Finally, the orbital-selective Mott phase is found, at zero-temperature, to be unstable with respect to an inter-orbital hybridization, and replaced by a state with a large effective mass (and a low quasiparticle coherence scale) for the narrower band.Comment: Discussion on the effect of hybridization on the OSMT has been extende

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

Non Fermi Liquid Behaviour near a T=0T=0 spin-glass transition

In this paper we study the competition between the Kondo effect and RKKY interactions near the zero-temperature quantum critical point of an Ising-like metallic spin-glass. We consider the mean-field behaviour of various physical quantities. In the `quantum- critical regime' non-analytic corrections to the Fermi liquid behaviour are found for the specific heat and uniform static susceptibility, while the resistivity and NMR relaxation rate have a non-Fermi liquid dependence on temperature.Comment: 15 pages, RevTex 3.0, 1 uuencoded ps. figure at the en

Self-consistency over the charge-density in dynamical mean-field theory: a linear muffin-tin implementation and some physical implications

We present a simple implementation of the dynamical mean-field theory approach to the electronic structure of strongly correlated materials. This implementation achieves full self-consistency over the charge density, taking into account correlation-induced changes to the total charge density and effective Kohn-Sham Hamiltonian. A linear muffin-tin orbital basis-set is used, and the charge density is computed from moments of the many body momentum-distribution matrix. The calculation of the total energy is also considered, with a proper treatment of high-frequency tails of the Green's function and self-energy. The method is illustrated on two materials with well-localized 4f electrons, insulating cerium sesquioxide Ce2O3 and the gamma-phase of metallic cerium, using the Hubbard-I approximation to the dynamical mean-field self-energy. The momentum-integrated spectral function and momentum-resolved dispersion of the Hubbard bands are calculated, as well as the volume-dependence of the total energy. We show that full self-consistency over the charge density, taking into account its modification by strong correlations, can be important for the computation of both thermodynamical and spectral properties, particularly in the case of the oxide material.Comment: 20 pages, 6 figures (submitted in The Physical Review B

Frequency-dependent local interactions and low-energy effective models from electronic structure calculations

We propose a systematic procedure for constructing effective models of strongly correlated materials. The parameters, in particular the on-site screened Coulomb interaction U, are calculated from first principles, using the GW approximation. We derive an expression for the frequency-dependent U and show that its high frequency part has significant influence on the spectral functions. We propose a scheme for taking into account the energy dependence of U, so that a model with an energy-independent local interaction can still be used for low-energy properties.Comment: 16 pages, 5 figure

Transport Properties of the Infinite Dimensional Hubbard Model

Results for the optical conductivity and resistivity of the Hubbard model in infinite spatial dimensions are presented. At half filling we observe a gradual crossover from a normal Fermi-liquid with a Drude peak at $\omega=0$ in the optical conductivity to an insulator as a function of $U$ for temperatures above the antiferromagnetic phase transition. When doped, the ``insulator'' becomes a Fermi-liquid with a corresponding temperature dependence of the optical conductivity and resistivity. We find a $T^2$-coefficient in the low temperature resistivity which suggests that the carriers in the system acquire a considerable mass-enhancement due to the strong local correlations. At high temperatures, a crossover into a semi-metallic regime takes place.Comment: 14 page

The infinite-range quantum random Heisenberg magnet

We study with exact diagonalization techniques the Heisenberg model for a system of SU(2) spins with S=1/2 and random infinite-range exchange interactions. We calculate the critical temperature T_g for the spin-glass to paramagnetic transition. We obtain T_g ~ 0.13, in good agreement with previous quantum Monte Carlo and analytical estimates. We provide a detailed picture for the different kind of excitations which intervene in the dynamical response chi''(w,T) at T=0 and analyze their evolution as T increases. We also calculate the specific heat Cv(T). We find that it displays a smooth maximum at TM ~ 0.25, in good qualitative agreement with experiments. We argue that the fact that TM>Tg is due to a quantum disorder effect.Comment: 17 pages, 14 figure

k-dependent spectrum and optical conductivity near metal-insulator transition in multi-orbital Hubbard bands

We apply the dynamical mean field theory (DMFT) in the iterative perturbation theory(IPT) to doubly degenerate eg bands and triply degenerate tg bands on a simple cubic lattice and calculate the spectrum and optical conductivity in arbitrary electron occupation. The spectrum simultaneously shows the effects of multiplet structure and DMFT together with the electron ionization and affinity levels of different electron occupations, coherent peaks at the Fermi energy in the metallic phase and a gap at an integer filling of electrons for sufficiently large Coulomb U. We also calculate the critical value of the Coulomb U for degenerate orbitals.Comment: 8 pages, 6 figure