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Comptes Rendus Physique

Momentum-resolved spectroscopy of correlated metals: A view from dynamical mean field theory

Jan M. Tomczak, A. I. Poteryaev, Silke Biermann

Published Jul 1, 2009• 6 citations
Publisher

Abstract

In this review we discuss how theoretical momentum-resolved many-body spectral functions can help understanding the physics underlying angular resolved photoemission spectra (ARPES). Special focus is set on phenomena induced by electronic Coulomb correlations. Among these effects are transfers of spectral weight, the loss of quasi-particle coherence, and the sensitivity of these phenomena on external parameters, such as temperature or pressure. For the examples of the metallic phases of VO 2 and V 2 O 3 we review results obtained within dynamical mean-field theory, and assess the limits of band-structure approaches. Our discussion emphasizes the need for true many-body techniques even for certain metallic materials.

DOI
10.1016/j.crhy.2009.07.002

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In this review we discuss how theoretical momentum-resolved many-body spectral functions can help understanding the physics underlying angular resolved photoemission spectra (ARPES). Special focus is set on phenomena induced by electronic Coulomb correlations. Among these effects are transfers of spectral weight, the loss of quasi-particle coherence, and the sensitivity of these phenomena on external parameters, such as temperature or pressure. For the examples of the metallic phases of VO 2 and V 2 O 3 we review results obtained within dynamical mean-field theory, and assess the limits of band-structure approaches. Our discussion emphasizes the need for true many-body techniques even for certain metallic materials.
We generalize the dynamical-mean field (DMFT) approximation by including into the DMFT equations some length scale $\ensuremath{\xi}$ via a momentum dependent external self-energy ${\ensuremath{\Sigma}}_{\mathbf{k}}$. This external self-energy describes nonlocal dynamical correlations induced by the short-ranged collective spin density wave--like antiferromagnetic spin (or the charge density wave--like charge) fluctuations. At high enough temperatures these fluctuations can be viewed as a quenched Gaussian random field with a finite correlation length. This generalized $\mathrm{DMFT}+{\ensuremath{\Sigma}}_{\mathbf{k}}$ approach is used for the numerical solution of the weakly doped one-band Hubbard model with repulsive Coulomb interaction on a square lattice with the nearest and the next nearest neighbor hopping. The effective single impurity problem in this generalized $\mathrm{DMFT}+{\ensuremath{\Sigma}}_{\mathbf{k}}$ is solved by the numerical renormalization group. Both types of the strongly correlated metals, namely: (i) The doped Mott insulator and (ii) the case of the bandwidth $W\ensuremath{\lesssim}U$ (UUU---value of the local Coulomb interaction) are considered. The densities of states, the spectral functions, and the angle resolved photoemission spectra calculated within the $\mathrm{DMFT}+{\ensuremath{\Sigma}}_{\mathbf{k}}$ show a pseudogap formation near the Fermi level of the quasiparticle band.
Quantum gas microscopes are a promising tool to study interacting quantum many-body systems and bridge the gap between theoretical models and real materials. One of the most powerful experimental methods in solids is angle-resolved photoemission spectroscopy (ARPES), which measures the single-particle spectral function. The authors propose a measurement scheme to experimentally access the momentum- and energy-resolved spectral function in a quantum gas microscope. As an example for possible applications, the spectrum of a single hole excitation in one-dimensional ttt-JJJ models is calculated and analyzed. A sharp asymmetry in the distribution of spectral weight, reminiscent of the Fermi arcs observed in the pseudogap phase of cuprates, appears in the case of an isotropic Heisenberg spin chain.
The discovery of high-Tc superconductivity in cuprates in 1986 moved strongly correlated systems from exotic worlds interesting only for pure theorists to the focus of solid-state research. In recent decades, the majority of hot topics in condensed matter physics (high-Tc superconductivity, colossal magnetoresistance, multiferroicity, ferromagnetism in diluted magnetic semiconductors, etc.) have been related to strongly correlated transition metal compounds. The highly successful electronic structure calculations based on density functional theory lose their predictive power when applied to such compounds. It is necessary to go beyond the mean field approximation and use the many-body theory. The methods and models that were developed for the description of strongly correlated systems are reviewed together with the examples of response function calculations that are needed for the interpretation of experimental information (inelastic neutron scattering, optical conductivity, resonant inelastic X-ray scattering, electron energy loss spectroscopy, angle-resolved photoemission, electron spin resonance, and magnetic and magnetoelectric properties). The peculiarities of (quasi-) 0-, 1-, 2-, and 3- dimensional systems are discussed.
We present a fully self-consistent combined GW and dynamical mean field (DMFT) study 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 known problems of self-consistent GW. We calculate momentum-resolved spectral functions, two-particle polarizations, and electron-loss spectra, as well as the effective dynamical interaction induced by nonlocal screening. The momentum-dependence introduced by GW into the extended DMFT description leads to a narrowing of the quasiparticle width and more pronounced Hubbard bands in the metallic regime as one approaches the charge-ordering transition. It further affects the shape of collective modes, giving rise to dispersive plasmon-like long-wavelength and stripe modes.
In order to understand the effects of electron-phonon coupling and Coulomb interactions in angle-resolved photoemission spectroscopy (ARPES), a spin-1/2 Hubbard-Holstein model at half-filling is theoretically investigated by means of the mean field theory and classical Monte Carlo simulation method. It shows that the spectral shape of the one-dimensional system is significantly modified by the electron-phonon coupling and Coulomb interactions. The suppression of charge-density wave in one-dimensional system has been ascribed to the short-range Coulomb repulsion and thermal lattice fluctuations. The competition between these interactions can induce zero energy gaps in APPES as well as complete cancellation of charge or spin ordering.
We study theoretically the simultaneous photoinduced two-particle excitations of strongly correlated systems on the basis of the Hubbard model. Under certain conditions specified in this work, the corresponding transition probability is related to the two-particle spectral function which we calculate using three different methods: the dynamical mean-field theory combined with quantum Monte Carlo technique, the first-order perturbation theory and the ladder approximations. The results are analyzed and compared for systems at the verge of the metal-insulator transitions. The dependencies on the electronic correlation strength and on doping are explored. In addition, the account for the orbital degeneracy allows an insight into the influence of interband correlations on the two-particle excitations. A suitable experimental realization is discussed.