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arXiv:2402.06541 · Physical review. B./Physical review. B

Charge collective modes in correlated electron systems: Plasmons beyond the random phase approximation

Loïc Philoxene, Vu Hung Dao, Raymond Frésard

Published Sep 23, 2024• 3 citations
arXivHTMLPDF

Abstract

Elucidating the impact of strong electronic interactions on the collective excitations of metallic systems has been of longstanding interest, mainly due to the inadequacy of the random phase approximation (RPA) in the strongly correlated regime. Here, we adopt our newly developed radial Kotliar and Ruckenstein slave boson representation to analyze the charge excitation spectrum of a Hubbard model, extended with long range interactions. Working on the face centered cubic lattice, at half filling, and in different coupling regimes ranging from uncorrelated to the metal-to-insulator transition, we compare our results to conventional RPA as a benchmark. We focus on the influence of the local and long range couplings on the particle-hole excitation continuum and the plasmon and upper Hubbard band collective modes. Beyond the weak coupling regime, we find numerous quantitative and even qualitative discrepancies between our method and standard RPA. Our work thus deepens the understanding of charge collective modes in correlated systems and lays the foundations for future studies of a broad series of materials.

DOI
10.1103/physrevb.110.115143

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Elucidating the impact of strong electronic interactions on the collective excitations of metallic systems has been of longstanding interest, mainly due to the inadequacy of the random phase approximation (RPA) in the strongly correlated regime. Here, we adopt our newly developed radial Kotliar and Ruckenstein slave boson representation to analyze the charge excitation spectrum of a Hubbard model, extended with long range interactions. Working on the face centered cubic lattice, at half filling, and in different coupling regimes ranging from uncorrelated to the metal-to-insulator transition, we compare our results to conventional RPA as a benchmark. We focus on the influence of the local and long range couplings on the particle-hole excitation continuum and the plasmon and upper Hubbard band collective modes. Beyond the weak coupling regime, we find numerous quantitative and even qualitative discrepancies between our method and standard RPA. Our work thus deepens the understanding of charge collective modes in correlated systems and lays the foundations for future studies of a broad series of materials.
In this article, we discuss the nontrivial collective charge excitations (plasmons) of the extended square lattice Hubbard model. Using a fully nonperturbative approach, we employ the hybrid Monte Carlo algorithm to simulate the system at half-filling. A modified Backus-Gilbert method is introduced to obtain the spectral functions via numerical analytic continuation. We directly compute the single-particle density of states which demonstrates the formation of Hubbard bands in the strongly correlated phase. The momentum-resolved charge susceptibility also is computed on the basis of the Euclidean charge-density-density correlator. In agreement with previous extended dynamical mean-field theory studies, we find that, at high strength of the electron-electron interaction, the plasmon dispersion develops two branches.
The main focus of the present thesis lies on the development and application of numerical approaches based on quantum lattice models to describe collective excitations in strongly correlated materials. To this end, an efficient and balanced dual triply irreducible local expansion (D-TRILEX) approach that captures the major effects of spatial correlations in strongly correlated fermionic systems is presented, which is based on partial bosonization of the collective electronic fluctuations. Thereby, a specific choice of the bare interaction in the corresponding channel of instability allows a simultaneous description of collective excitations in different channels without facing the Fierz ambiguity problem which usually arises in methods based on partial bosonization. Compared to more elaborate methods, D-TRILEX does not require the computation of the numerically expensive four-point vertex. Furthermore, taking into account only the leading longitudinal contribution of the bosonic modes to the self-energy reduces the complexity of the diagrammatic structure drastically making the method applicable to more complex realistic multi-orbital systems. As the main result of this thesis, the D-TRILEX approach is introduced and its limit of applicability is studied by applying it to the two-dimensional single-band Hubbard model. Performing a comprehensive diagrammatic analysis by comparing D-TRILEX with methods, which consider different sets of diagrams and different approximations for the four-point vertex, we find that contributions that are not considered by the partially bosonized approximation of the four-point vertex have only a minor effect on electronic degrees of freedom and the longitudinal bosonic modes taking into account in D-TRILEX self-energy are the leading ones in a broad range of control parameters. After investigating the applicability of the D-TRILEX approach we apply the method to study collective electronic effects in the hole-doped InSe monolayers using a realistic electronic-structure model. Thereby, we find that due to the weakly screened long-range Coulomb interaction the system shows a charge density waves phase for the broad range of considered parameters, however, inside this regime we have found a coexisting ferromagnetic phase. D-TRILEX can be considered as an approximation of the more elaborate dual boson (DB) theory, which accounts for local correlations within the dynamical mean-field theory (DMFT) and nonlocal correlations perturbatively. As a further result of this thesis, we investigate the weak coupling regime of the two-dimensional single-band Hubbard model within the ladder DB approximation and compare our results to the numerically exact diagrammatic quantum Monte Carlo (DiagMC) method. We find that the DB method qualitatively captures all the different regimes. Even quantitatively DB shows a good agreement with the exact results for single- and two-particle quantities at high and moderate temperatures. However, the ladder approximation slightly underestimates the strong antiferromagnetic fluctuations that appear in the system at low temperatures. As the final result of this thesis, we perform a parametrization of the local four-point vertex in terms of the (three-point) Hedin vertex and screened interactions in the framework of single-boson exchange (SBE) decomposition. Similar to the D-TRILEX approach the computational costs are reduced by neglecting the interaction-irreducible part of the four-point vertex. The approximated vertex is used to calculate the DMFT susceptibility for different interaction strengths at different temperatures. We find that the approximation shows a good agreement in the limits of weak and strong couplings. Thereby, our study highlights the importance of the Hedin vertex for local vertex corrections.
We study the charge-density dynamics within the two-dimensional extended Hubbard model in the presence of long-range Coulomb interaction across the metal-insulator transition point. To take into account strong correlations we start from self-consistent extended dynamical mean-field theory and include nonlocal dynamical vertex corrections through a ladder approximation to the polarization operator. This is necessary to fulfill charge conservation and to describe plasmons in the correlated state. The calculated plasmon spectra are qualitatively different from those in the random-phase approximation: they exhibit a spectral density transfer and a renormalized dispersion with enhanced deviation from the canonical √q behavior. Both features are reminiscent of interaction induced changes found in single-electron spectra of strongly correlated systems.
Collective excitations are one of the most common and interesting features of many-body systems. Of particular interest are those collective modes which can be interpreted in terms of vibrations. Nuclei show a large variety of such modes, both low-lying and high-lying. In particular the giant dipole resonance is due to the coherent motion of protons against neutrons. Its analogue in metal clusters is the dipole plasmon excitation, due to the oscillation of electrons against the positive ions. The Random Phase Approximation (RPA) is extensively used as a microscopic theory to study the basic properties of these collective excitations. In the derivation of RPA use is made of the Quasi Boson Approximation (QBA). It consists in replacing the expectation values in the correlated ground state with those in the uncorrelated (Hartree-Fock) one. Strictly related to QBA is the feature of RPA of predicting a harmonic spectrum. On the other hand, the existence of anharmonicities in the multiphonon spectra of nuclei and their relevance in various physical processes are well established. Overcoming QBA has represented the starting point of many attempts aiming at improving RPA. A recently developed approach in this line will be presented and discussed. A very nice property of RPA is to satisfy Energy Weighted Sum Rules (EWSR). However, some violations are present in several extensions of RPA. We will show how to cure this shortcoming.
By use of a diagrammatic method we determine the density-density response functions in the random-phase approximation (RPA) and the collective-excitation spectrum for the extended Hubbard model with on-site attraction and arbitrary electron density, in the superconducting ground state. The energy of the collective modes, given by the poles of these response functions, is found to be a linear function of the wave vector (for small k and short-range intersite interaction) with the velocity interpolating smoothly between the weak- (\ensuremath{\propto}2zt, \ensuremath{\Vert}U\ensuremath{\Vert}\ensuremath{\ll}2zt) and strong-coupling (\ensuremath{\propto}zt2{\mathit{zt}}^{2}zt2/\ensuremath{\Vert}U\ensuremath{\Vert}, \ensuremath{\Vert}U\ensuremath{\Vert}\ensuremath{\gg}2zt) limits. The latter agrees with the results obtained from an effective pseudospin Hamiltonian valid in the strong-coupling limit. The numerical analysis for a two-dimensional (2D) square lattice shows the occurrence of a rotonlike minima near the zone boundary. In the weak-coupling regime we find that apart from a commensurate charge-density-wave (CDW) instability, an increase in the intersite Coulomb repulsion can give rise to a CDW incommensurate with the lattice period, away from half-filling. The resulting phase diagram for the 2D square lattice, including a singlet superconducting ground state, electronic-droplet formation, and CDW's, is determined. Finally, the effects of a long-range Coulomb interaction are analyzed briefly and it is shown that the energy of collective excitations evolves smoothly from the weak- to the strong-coupling limit for a 2D lattice.
We study the evolution of the ground state and the excitation spectrum of the two- and three-dimensional attractive (negative-U) Hubbard model as the system evolves from a Cooper-pair regime for U\ensuremath{\ll}t, to a composite boson regime for U\ensuremath{\gg}t. Our work is motivated by the observation that the high-temperature superconductors, with their short coherence lengths and unusual normal-state properties, may be in an intermediate coupling regime between these two limits. A mean-field analysis of pairing, suitably generalized to account for a shift in the chemical potential, is known to be able to describe the ground-state crossover as a function of U/t. We compute the collective-mode spectrum using a generalized random-phase-approximation analysis within the equations-of-motion formalism. We find a smooth evolution of the Anderson mode for weak coupling into the Bogoliubov sound mode for hard-core bosons. We then include a long-range Coulomb interaction and show that it leads to a plasmon which again evolves smoothly from weak to strong coupling.