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Physical review. B, Condensed matter

Finite-Uslave-boson methods and the intersite magnetic correlations in the Hubbard models

Hiroyuki Kaga

Published Jul 15, 1992• 8 citations
Publisher

Abstract

We examine the two existing slave-boson methods for the finite-U Hubbard model by Kotliar and Ruckenstein (KR) and by Newns et al. and Zou and Anderson (NZA) in the light of the Fermi-liquid quasiparticle picture. It is shown that to treat doubly occupied states the KR slave-boson scheme is more consistent with this picture and that the well-known erroneous gauge-symmetry breaking encountered in the mean-field treatment of the NZA double-occupancy boson is due to the presence of the hidden double-fermion operators. Then, the effective intersite antiferromagnetic interaction between quasiparticles is derived in the KR slave-boson approach by taking into account empty and double-occupancy slave-boson fluctuations to O(1/${\mathit{N}}^{2}$) in the 1/N expansion of the functional-integral formalism. The obtained effective exchange coupling constant ${\mathit{J}}_{\mathrm{eff}}$(\ensuremath{\delta})=J(2${\mathit{p}}_{0}^{2}$-\ensuremath{\delta}/2) with J\ensuremath{\equiv}${\mathit{t}}_{\mathit{i}\mathit{j}}^{2}$/U is strongly dependent upon doping \ensuremath{\delta} and is scaled with the reduced Coulomb repulsion u\ensuremath{\equiv}U/${\mathit{U}}_{\mathit{c}}$ in the two-dimensional (2D) and 3D Hubbard models, where ${\mathit{U}}_{\mathit{c}}$ is the critical value for the metal-to-insulator transition. The roles of this intersite correlation and the spin-dependent band-renormalization correlation included in the mean-field theory for the paramagnetic-to-antiferromagnetic instability are compared in the two Hubbard models. The intersite contribution is more significant in the 2D case than in the 3D case, but is generally small compared with the band effect except for small dopings \ensuremath{\delta} and smaller U values. The maximum doping ${\mathrm{\ensuremath{\delta}}}_{\mathrm{cr}}$ for the paramagnetic-to-ferromagnetic instability in the strong-coupling limit (U\ensuremath{\rightarrow}\ensuremath{\infty}) of the 2D and 3D Hubbard models is found to be ${\mathrm{\ensuremath{\delta}}}_{\mathrm{cr}}$\ensuremath{\sim}0.28 and ${\mathrm{\ensuremath{\delta}}}_{\mathrm{cr}}$\ensuremath{\sim}0.38, respectively.

DOI
10.1103/physrevb.46.1979

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We examine the two existing slave-boson methods for the finite-U Hubbard model by Kotliar and Ruckenstein (KR) and by Newns et al. and Zou and Anderson (NZA) in the light of the Fermi-liquid quasiparticle picture. It is shown that to treat doubly occupied states the KR slave-boson scheme is more consistent with this picture and that the well-known erroneous gauge-symmetry breaking encountered in the mean-field treatment of the NZA double-occupancy boson is due to the presence of the hidden double-fermion operators. Then, the effective intersite antiferromagnetic interaction between quasiparticles is derived in the KR slave-boson approach by taking into account empty and double-occupancy slave-boson fluctuations to O(1/N2{\mathit{N}}^{2}N2) in the 1/N expansion of the functional-integral formalism. The obtained effective exchange coupling constant Jeff{\mathit{J}}_{\mathrm{eff}}Jeff​(\ensuremath{\delta})=J(2p02{\mathit{p}}_{0}^{2}p02​-\ensuremath{\delta}/2) with J\ensuremath{\equiv}tij2{\mathit{t}}_{\mathit{i}\mathit{j}}^{2}tij2​/U is strongly dependent upon doping \ensuremath{\delta} and is scaled with the reduced Coulomb repulsion u\ensuremath{\equiv}U/Uc{\mathit{U}}_{\mathit{c}}Uc​ in the two-dimensional (2D) and 3D Hubbard models, where Uc{\mathit{U}}_{\mathit{c}}Uc​ is the critical value for the metal-to-insulator transition. The roles of this intersite correlation and the spin-dependent band-renormalization correlation included in the mean-field theory for the paramagnetic-to-antiferromagnetic instability are compared in the two Hubbard models. The intersite contribution is more significant in the 2D case than in the 3D case, but is generally small compared with the band effect except for small dopings \ensuremath{\delta} and smaller U values. The maximum doping \ensuremathδcr{\mathrm{\ensuremath{\delta}}}_{\mathrm{cr}}\ensuremathδcr​ for the paramagnetic-to-ferromagnetic instability in the strong-coupling limit (U\ensuremath{\rightarrow}\ensuremath{\infty}) of the 2D and 3D Hubbard models is found to be \ensuremathδcr{\mathrm{\ensuremath{\delta}}}_{\mathrm{cr}}\ensuremathδcr​\ensuremath{\sim}0.28 and \ensuremathδcr{\mathrm{\ensuremath{\delta}}}_{\mathrm{cr}}\ensuremathδcr​\ensuremath{\sim}0.38, respectively.
The cluster slave-spin method is introduced to systematically investigate the solutions of the Hubbard model including the symmetry-broken phases. In this method, the electron operator is factorized into a fermionic spinon describing the physical spin and a slave-spin describing the charge fluctuations. Following the U(1)U(1)U(1) formalism derived by Yu and Si [Phys. Rev. B 86, 085104 (2012)], it is shown that the self-consistent equations to explore various symmetry-broken density wave states can be constructed in general with a cluster of multiple slave-spin sites. We employ this method to study the antiferromagnetic (AFM) state in the single band Hubbard model with the two- and four-site clusters of slave spins. While the Hubbard gap, the charge gap due to the doubly occupied states, scales with the Hubbard interaction UUU as expected, the AFM gap $\mathrm{\ensuremath{\Delta}}$, the gap in the spinon dispersion in the AFM state, exhibits a crossover from the weak- to strong-coupling behaviors as UUU increases. Our cluster slave-spin method reproduces not only the traditional mean-field behavior of $\mathrm{\ensuremath{\Delta}}\ensuremath{\sim}U$ in the weak-coupling limit, but also the behavior of $\mathrm{\ensuremath{\Delta}}\ensuremath{\sim}{t}^{2}/U$ predicted by the superexchange mechanism in the strong-coupling limit. In addition, the holon-doublon correlator as functions of UUU and doping xxx is also computed, which exhibits a strong tendency toward the holon-doublon binding in the strong coupling regime. We further show that the quasiparticle weight obtained by the cluster slave-spin method is in a good agreement with the generalized Gutzwiller approximation in both AFM and paramagnetic states, and the results can be improved beyond the generalized Gutzwiller approximation as the cluster is enlarged from a single site to four sites. Our results demonstrate that the cluster slave-spin method can be a powerful tool to systematically investigate the strongly correlated system.
A slave-spin representation of fermion operators has recently been proposed for the half-filled single and multiband Hubbard model. We show that with the addition of a gauge variable, the formalism can be extended to finite doping. We solve the resulting spin problem using the cluster mean-field approximation. This approximation takes short-range correlations into account by exact diagonalization on the cluster, whereas long-range correlations beyond the size of clusters are treated at the mean-field level. In the limit where the cluster has only one site and the interaction strength UUU is infinite, this approach reduces to the Gutzwiller approximation. There are some qualitative differences when the size of the cluster is finite. We first compute the critical UUU for the Mott transition as a function of a frustrating nearest-neighbor interaction on lattices relevant for various correlated systems, namely, the cobaltates, the layered organic superconductors and the high-temperature superconductors. For the triangular lattice, we also study the extended Hubbard model with nearest-neighbor repulsion. In addition to a uniform metallic state, we find a $\sqrt{(3)}\ifmmode\times\else\texttimes\fi{}\sqrt{(3)}$ charge density wave in a broad doping regime, including commensurate ones. We find that in the large UUU limit, intersite Coulomb repulsion VVV strongly suppresses the single-particle weight of the metallic state.
We use the Kotliar-Ruckenstein slave boson technique to treat the strong correlation of the Hubbard model. In a first part we discuss the metal to insulator transition that is occurring on the honeycomb lattice at half filling. We find the critical value for the interaction strength to be U/t=3.1. Above it a gap opens in the spectrum which behaves like (U-U_c) in the vicinity of the transition, and like U for strong coupling. In a second part we calculate the phase diagram of the Hubbard model on the square lattice at finite temperature. The Mermin-Wagner theorem is fulfilled in the largest part of the phase diagram. In the strong coupling regime, the uniform magnetic susceptibility shows a maximum in its doping dependence in agreement with numerical simulations.
The Hubbard model with finite on-site repulsion U is studied via the functional-integral formulation of the four-slave-boson approach by Kotliar and Ruckenstein. It is shown that a correct treatment of the continuum imaginary time limit (which is required by the very definition of the functional integral) modifies the free energy when fluctuation (1/N) corrections beyond mean field are considered, thus removing the inconsistencies originating from the incorrect handling of this pathologic limit so far performed in the literature. In particular, our treatment correctly restores the decrease of the average number of doubly occupied sites for increasing U. Our analysis requires us to suitably interpret the Kotliar and Ruckenstein choice for the bosonic hopping operator and to abandon the commonly used normal-ordering prescription, in order to obtain meaningful fluctuation corrections. In this way we recover the exact solution at U=0 not only at the mean-field level but also at the next order in 1/N. In addition, we consider alternative choices for the bosonic hopping operator and test them numerically for a simple two-site model for which the exact solution is readily available for any U. We also discuss how the 1/N expansion can be formally generalized to the four-slave-boson approach, and provide a simplified prescription to obtain the additional terms in the free energy which result at the order 1/N from the correct continuum limit.
We use the Kotliar-Ruckenstein slave-boson formalism to study the temperature dependence of paramagnetic phases of the one-band Hubbard model for a variety of band structures. We calculate the Fermi liquid quasiparticle spectral weight ZZZ and identify the temperature at which it decreases significantly to a crossover to a bad metal region. Near the Mott metal-insulator transition, this coherence temperature Tcoh{T}_{\mathrm{coh}}Tcoh​ is much lower than the Fermi temperature of the uncorrelated Fermi gas, as is observed in a broad range of strongly correlated electron materials. After a proper rescaling of temperature and interaction, we find a universal behavior that is independent of the band structure of the system. We obtain the temperature-interaction phase diagram as function of doping, and we compare the temperature dependence of the double occupancy, entropy, and charge compressibility with previous results obtained with dynamical mean-field theory. We analyze the stability of the method by calculating the charge compressibility.
We reconsider the strong-coupling expansion for the Hubbard model recently introduced by Sarker and Pairault et al. By introducing slave particles that act as projection operators onto the empty, singly occupied and doubly occupied atomic states, the perturbation theory around the atomic limit distinguishes between processes that do conserve or do not conserve the total number of doubly occupied sites. This allows for a systematic t/U expansion that does not break down at low temperature (t being the intersite hopping amplitude and U the local Coulomb repulsion). The fermionic field becomes a two-component field, which reflects the presence of the two Hubbard bands. The single-particle propagator is naturally expressed as a function of a 2×2 matrix self-energy. Furthermore, by introducing a time- and space-fluctuating spin-quantization axis in the functional integral, we can expand around a "non-degenerate" ground-state where each singly occupied site has a well defined spin direction (which may fluctuate in time). This formalism is used to derive the effective action of charge carriers in the lower Hubbard band to first order in t/U. We recover the action of the t–J model in the spin-hole coherent-state path integral. We also compare our results with those previously obtained by studying fluctuations around the large-U Hartree–Fock saddle point.