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Physical review. B./Physical review. B

Breakdown of charge homogeneity in the two-dimensional Hubbard model: Slave-boson study of magnetic order

Jannis Seufert, David Riegler, Michael Klett, Ronny Thomale, P. Wölfle

Published Apr 16, 2021• 13 citations
Publisher

Abstract

We study the two-dimensional one-band Hubbard model on the square lattice through the spin rotation invariant Kotliar-Ruckenstein slave-boson method, with an emphasis on the electron-doped regime. The phase diagram determined within mean field approximation reveals three different magnetically ordered phases separated by first-order transitions, and a wide instability region as indicated by a negative compressibility. We show that this conundrum of the unstable mean field domain is resolved by spatially mixed phases of neighboring stable states. We also find charge density wave type instabilities in the antiferromagnetically ordered (AFM) state at wave vectors commensurate with the doping. The corresponding charge and spin density response functions are calculated from a Gaussian fluctuations formalism about a magnetic saddle point, for which we provide a detailed derivation. Further, we present density and spin excitation spectra in the AFM phase, allowing for a quantitative calculation of the spin wave parameters, the gap in the longitudinal spin excitation spectrum, and the density excitations in the upper Hubbard band.

DOI
10.1103/physrevb.103.165117

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We study the two-dimensional one-band Hubbard model on the square lattice through the spin rotation invariant Kotliar-Ruckenstein slave-boson method, with an emphasis on the electron-doped regime. The phase diagram determined within mean field approximation reveals three different magnetically ordered phases separated by first-order transitions, and a wide instability region as indicated by a negative compressibility. We show that this conundrum of the unstable mean field domain is resolved by spatially mixed phases of neighboring stable states. We also find charge density wave type instabilities in the antiferromagnetically ordered (AFM) state at wave vectors commensurate with the doping. The corresponding charge and spin density response functions are calculated from a Gaussian fluctuations formalism about a magnetic saddle point, for which we provide a detailed derivation. Further, we present density and spin excitation spectra in the AFM phase, allowing for a quantitative calculation of the spin wave parameters, the gap in the longitudinal spin excitation spectrum, and the density excitations in the upper Hubbard band.
We present a comprehensive study of the two-dimensional one-band Hubbard model applying the spin-rotation-invariant slave-boson method. We utilize a spiral magnetic mean field and fluctuations around a paramagnetic mean field to determine the magnetic phase diagram and find the two approaches to be in good agreement. Apart from the commensurate phases characterized by ordering wave vectors $\mathbf{Q}=(\ensuremath{\pi},\ensuremath{\pi})$, $(0,\ensuremath{\pi})$, and (0,0) we find incommensurate phases where the ordering wave vectors Q=(Q,Q)\mathbf{Q}=(Q,Q)Q=(Q,Q) and $(Q,\ensuremath{\pi})$ vary continuously with filling, interaction strength, or temperature. The mean-field quantities magnetization and effective mass are found to change discontinuously at the phase boundaries separating the (Q,Q)(Q,Q)(Q,Q) and $(Q,\ensuremath{\pi})$ phases, indicating a first-order transition. The band structure and Fermi surface is shown in selected cases. The dynamic spin and charge susceptibilities as well as the structure factors are calculated and discussed, including the emergence of collective modes of the zero sound and Mott insulator type. The dynamical conductivity is calculated in dependence of doping, interaction strength, and temperature. Finally, a temperature-interaction strength phase diagram is established.
We present a comprehensive study of the 2D one-band Hubbard model applying the spin rotation invariant slave-boson method. We utilize a spiral magnetic mean field and fluctuations around a paramagnetic mean field to determine the magnetic phase diagram and find the two approaches to be in good agreement. Apart from the commensurate phases characterized by ordering wave vectors Q=(π,π),(0,π), and (0,0) we find incommensurate phases where the ordering wave vectors Q=(Q,Q), and (Q,π) vary continuously with filling, interaction strength or temperature. The mean field quantities magnetization and effective mass are found to change discontinuously at the phase boundaries separating the (Q,Q) and (Q,π) phases, indicating a first order transition. The band structure and Fermi surface is shown in selected cases. The dynamic spin and charge susceptibilities as well as the structure factors are calculated and discussed, including the emergence of collective modes of the zero sound and Mott insulator type. The dynamical conductivity is calculated in dependence of doping, interaction strength and temperature. Finally, a temperature-interaction strength phase diagram is established.
We use the Kotliar-Ruckenstein slave boson formalism to study the phase diagram of the doped antiferromagnetic Mott insulator at zero and finite temperatures. We obtain the commensurate magnetic phase diagram as a function of doping and temperature. At higher doping and temperatures we find a paramagnetic metallic phase. Reducing doping and temperature, we find antiferromagnetic phases with both metallic and insulating solutions. We calculate the electronic density of states in various regions of the phase diagram. We use our results for the electronic compressibility and magnetic susceptibility to analyze the stability of the various phases obtained within this mean field formalism. We find various parameter regimes where the method fails to provide physical solutions. We argue that those regions correspond to more exotic phases that cannot be described within the current mean field theory.
The cluster slave-spin method is employed to investigate systematically the ground state properties of the Hubbard model on a square lattice with doping $\ensuremath{\delta}$ and coupling strength UUU being its parameters. At half-filling, a relation between the staggered magnetization MMM and the antiferromagnetic (AFM) gap ${\mathrm{\ensuremath{\Delta}}}_{\text{AFM}}$ is established in the small UUU limit to compare with that from the Hartree-Fock theory, and a first-order metal-insulator Mott transition in the paramagnetic state is substantiated, which is characterized by discontinuities and hystereses at UMott=10t{U}_{\text{Mott}}=10tUMott​=10t. The interaction Uc{U}_{c}Uc​ for the crossover in the AFM state, separating the weak- and strong-coupling regimes, is found to remain almost unchanged with large dopings, and smaller than UMott{U}_{\text{Mott}}UMott​ at half-filling because of long range AFM correlations. Finally, an overall phase diagram in the $U\ensuremath{-}\ensuremath{\delta}$ plane is presented, which is composed of four regimes: the AFM insulator at half-filling, the AFM metal with the compressibility $\ensuremath{\kappa}>0$ or $\ensuremath{\kappa}<0$, and the paramagnetic metal, as well as three phase transitions: (i) From the AFM metal to the paramagnetic metal, (ii) between the AFM metal phases with positive and negative $\ensuremath{\kappa}$, and (iii) separating the AFM insulating phase at $\ensuremath{\delta}=0$ from the AFM metal phase for $\ensuremath{\delta}>0$.
We review the study of a cluster spin method in the Hubbard model. Based on the spin chargeseparation theory, the electron operator is decomposed into the product of a fermionic spinon and aslave spin (S=1/2)(S=1/2)(S=1/2), which represents the physical charge and spin degrees of freedom, respectively.Zeng et al. confirmed the first-order metal-insulator Mott transition in the paramagnetic statein a square lattice based on the saddle point approximation. Moreover, the relationship betweenthe staggered magnetization and the antiferromagnetic gap is established through asymptoticexpansion. They systematically investigated the staggered magnetization with doping and couplingstrength as parameters. Zeng et al. confirmed the absence of the intermediate spin liquid statein the honeycomb lattice and the first-order metal-insulator Mott transition in the paramagneticstate. The compressibility near van Hove singularity is suppressed most drastically by interaction,while that at low energy (i.e., near the Dirac points) remains close to the noninteracting one,indicating the robustness of the Dirac cone structure. Similarly, the overall phase diagram ofcoupling strength (UUU)-doping plane (δ\deltaδ) is presented.
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.