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arXiv:cond-mat/0307682 · Journal of Physics Condensed Matter

Dynamical correlations in multiorbital Hubbard models: fluctuation exchange approximations

V. Drchal, V. Janiš, Josef Kudrnovsky, V. S. Oudovenko, Xi Dai, Kristjan Haule, Gabriel Kotliar

Published Dec 11, 2004• 30 citations
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Abstract

We study the two-band degenerate Hubbard model using the fluctuation exchange approximation (FLEX) and compare the results with quantum Monte Carlo (QMC) calculations. Both the self-consistent and the non-self-consistent versions of the FLEX scheme are investigated. We find that, unlike in the one-band case, in the multiband case, good agreement with the quantum Monte Carlo results is obtained within the electron-electron T-matrix approximation using the full renormalization of the one-particle propagators. The crossover to strong coupling and the formation of satellites is more clearly visible in the non-self-consistent scheme. Finally we discuss the behaviour of the FLEX for higher orbital degeneracy.

DOI
10.1088/0953-8984/17/1/007

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We study the two-band degenerate Hubbard model using the fluctuation exchange approximation (FLEX) and compare the results with quantum Monte Carlo (QMC) calculations. Both the self-consistent and the non-self-consistent versions of the FLEX scheme are investigated. We find that, unlike in the one-band case, in the multiband case, good agreement with the quantum Monte Carlo results is obtained within the electron-electron T-matrix approximation using the full renormalization of the one-particle propagators. The crossover to strong coupling and the formation of satellites is more clearly visible in the non-self-consistent scheme. Finally we discuss the behaviour of the FLEX for higher orbital degeneracy.
Using the quantum Monte Carlo technique we compute thermodynamics and spectra for the orbitally degenerate Hubbard model in infinite spatial dimensions. With increasing orbital degeneracy we find in the one-particle spectra broader Hubbard bands (consistent with increased kinetic energy), a narrowing Mott gap, and increasing quasiparticle spectral weight. Hund's rule exchange coupling decreases the critical on-site Coulomb energy for the Mott transition. The metallic regime resistivity for twofold degeneracy is quadratic in temperature at low temperatures.
We implement the numerical method of summing Green function diagrams on the Matsubara frequency axis for the fluctuation exchange (FLEX) approximation. Our method has previously been applied to the attractive Hubbard model for low density. Here we apply our numerical algorithm to the Hubbard model close to half filling (ρ =0.40), and for T/t = 0.03, in order to study the dynamics of one- and two-particle Green functions. For the values of the chosen parameters we see the formation of three branches which we associate with the two-peak structure in the imaginary part of the self-energy. From the imaginary part of the self-energy we conclude that our system is a Fermi liquid (for the temperature investigated here), since Im Σ( k , ω) ≈ w2 around the chemical potential. We have compared our fully self-consistent FLEX solutions with a lower order approximation where the internal Green functions are approximated by free Green functions. These two approches, i.e., the fully self-consistent and the non-self-consistent ones give different results for the parameters considered here. However, they have similar global results for small densities.
We study the two-dimensional Hubbard model in the weak-coupling regime and compare the self-energy obtained from various approximate diagrammatic schemes to the result of diagrammatic Monte Carlo simulations, which sum up all weak-coupling diagrams up to a given order. While dynamical mean-field theory provides a good approximation for the local part of the self-energy, including its frequency dependence, the partial summation of bubble and/or ladder diagrams typically yields worse results than second-order perturbation theory. Even widely used self-consistent schemes such as GWGWGW or the fluctuation-exchange approximation (FLEX) are found to be unreliable. Combining the dynamical mean-field self-energy with the nonlocal component of GWGWGW in GW+DMFTGW + \mathrm{DMFT}GW+DMFT yields improved results for the local self-energy and nonlocal self-energies of the correct order of magnitude, but here, too, a more reliable scheme is obtained by restricting the nonlocal contribution to the second-order diagram. FLEX + DMFT is found to give accurate results in the low-density regime, but even worse results than FLEX near half-filling.
The dynamical mean-field theory (DMFT) combined with the fluctuation exchange (FLEX) method, namely, FLEX+DMFT, is an approach for correlated electron systems to incorporate both local and nonlocal long-range correlations in a self-consistent manner. We formulate FLEX+DMFT in a systematic way starting from a Luttinger-Ward functional, and apply it to study the ddd-wave superconductivity in the two-dimensional repulsive Hubbard model. The critical temperature (Tc)({T}_{c})(Tc​) curve obtained in the FLEX+DMFT exhibits a dome structure as a function of the filling, which has not been clearly observed in the FLEX approach alone. We trace back the origin of the dome to the local vertex correction from DMFT that renders a filling dependence in the FLEX self-energy. We compare the results with those of GW+DMFT, where the Tc{T}_{c}Tc​-dome structure is qualitatively reproduced due to the same vertex correction effect, but a crucial difference from FLEX+DMFT is that Tc{T}_{c}Tc​ is always estimated below the N\'eel temperature in GW+DMFT. The single-particle spectral function obtained with FLEX+DMFT exhibits a double-peak structure as a precursor of the Hubbard bands at temperatures above Tc{T}_{c}Tc​.
The two-orbital degenerate Hubbard model with distinct hopping integrals is studied by combining dynamical mean-field theory with quantum Monte Carlo simulations. The role of orbital fluctuations for the nature of the Mott transition is elucidated by examining the temperature dependence of spin, charge, and orbital susceptibilities as well as the one-particle spectral function. We also consider the effect of the hybridization between the two orbitals, which is important particularly close to the Mott transition points. The introduction of the hybridization induces orbital fluctuations, resulting in the formation of a Kondo-like heavy-fermion behavior, similarly to fff-electron systems, but involving electrons in bands of comparable width.
We study the magnetic and charge dynamical response of a Hubbard model in a two-leg ladder geometry using the density matrix renormalization group (DMRG) method and the random phase approximation within the fluctuation-exchange approximation (FLEX). Our calculations reveal that FLEX can capture the main features of the magnetic response from weak up to intermediate Hubbard repulsion for doped ladders, when compared with the numerically exact DMRG results. However, while at weak Hubbard repulsion both the spin and charge spectra can be understood in terms of weakly interacting electron-hole excitations across the Fermi surface, at intermediate coupling DMRG shows gapped spin excitations at large momentum transfer that remain gapless within the FLEX approximation. For the charge response, FLEX can only reproduce the main features of the DMRG spectra at weak coupling and high doping levels, while it shows an incoherent character away from this limit. Overall, our analysis shows that FLEX works surprisingly well for spin excitations at weak and intermediate Hubbard UUU values even in the difficult low-dimensional geometry such as a two-leg ladder. Finally, we discuss the implications of our results for neutron scattering and resonant inelastic x-ray scattering experiments on two-leg ladder cuprate compounds.