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arXiv:1012.5950 · Physical Review B

Spectral properties of the three-dimensional Hubbard model

Sebastian Fuchs, Emanuel Gull, Matthias Troyer, Mark Jarrell, Thomas Pruschke

Published Jun 7, 2011• 44 citations
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Abstract

We present momentum-resolved single-particle spectra for the three-dimensional Hubbard model for the paramagnetic and antiferromagnetically ordered phase obtained within the dynamical cluster approximation. The effective cluster problem is solved by continuous-time quantum Monte Carlo simulations. The absence of a time discretization error and the ability to perform Monte Carlo measurements directly in Matsubara frequencies enable us to analytically continue the self-energies by maximum entropy, which is essential to obtaining momentum-resolved spectral functions for the N\'eel state. We investigate the dependence on temperature and interaction strength and the effect of magnetic frustration introduced by a next-nearest-neighbor hopping. One particular question we address here is the influence of the frustrating interaction on the metal-insulator transition of the three-dimensional Hubbard model.

DOI
10.1103/physrevb.83.235113

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We present momentum-resolved single-particle spectra for the three-dimensional Hubbard model for the paramagnetic and antiferromagnetically ordered phase obtained within the dynamical cluster approximation. The effective cluster problem is solved by continuous-time quantum Monte Carlo simulations. The absence of a time discretization error and the ability to perform Monte Carlo measurements directly in Matsubara frequencies enable us to analytically continue the self-energies by maximum entropy, which is essential to obtaining momentum-resolved spectral functions for the N'eel state. We investigate the dependence on temperature and interaction strength and the effect of magnetic frustration introduced by a next-nearest-neighbor hopping. One particular question we address here is the influence of the frustrating interaction on the metal-insulator transition of the three-dimensional Hubbard model.
The investigation of quantum many-particle systems is a central goal of modern condensed-matter physics. Complex physical phenomena such as high-temperature superconductivity, heavy fermion behavior, and correlation-driven metal-insulator transitions are central aspects of this particular field of science. The Hubbard model is a paradigm of correlated-electron physics. It is one of the simplest quantum-mechanical lattice models capable of capturing relevant physical aspects of strongly correlated electron systems. The Hubbard model also plays an important role in the explanation of many-body phenomena observed in ultra-cold atoms trapped in optical lattices. In this thesis, we study the three-dimensional Hubbard model using quantum Monte Carlo simulations (QMC). Our aim is a precise numerical study of its properties in the thermodynamic limit. However, a direct investigation of lattice models in the thermodynamic limit is generally impossible because QMC simulations cannot treat infinite lattice sizes. Therefore, approximative schemes that allow calculations directly in the thermodynamic limit are advantageous. A widely applied approximation of this kind is the dynamical mean-field theory (DMFT) which maps the infinite-lattice problem onto a single-site impurity model embedded in a mean field. We apply cluster mean-field theories which represent a systematic extension of the DMFT by expanding the single impurity to a finite cluster. The second focus of this thesis is the calculation of spectral properties of the Hubbard model. QMC methods map the quantum-mechanical lattice model on a classical one at the expense of an additional imaginary time dimension. For this reason, QMC algorithms can only provide dynamical data on the imaginary time or frequency axis. The necessary analytic continuation to the physically relevant real axis has proven to be a difficult problem that has to be approached by advanced data analysis tools. The maximum-entropy method (MEM) is the standard technique to handle this problem. We apply the MEM to the problem of extracting momentum-resolved single particle spectra from QMC simulations of the 3D Hubbard model. Furthermore, we discuss and expand algorithms that were recently proposed as alternatives to the standard MEM approach.
We investigate the Hubbard model on the triangular lattice at half filling using the dynamical cluster approximation (DCA) and dual fermion (DF) methods in combination with continuous-time quantum Monte Carlo (CT QMC) and semiclassical approximation (SCA) methods. We study the one-particle properties and nearest-neighbor spin correlations using the DCA method. We calculate the spectral functions using the CT QMC and SCA methods. The spectral function in the SCA and obtained by analytic continuation of the Pad\'e approximation in CT QMC are in good agreement. We determine the metal-insulator transition and the hysteresis associated with a first-order transition in the double-occupancy and nearest-neighbor spin-correlation functions as functions of temperature. As a further check, we employ the DF method and discuss the advantages and limitation of the dynamical mean-field theory, DCA, and recently developed DF methods by comparing the Green's functions. We find an enhancement of antiferromagnetic correlations and provide evidence for magnetically ordered phases by calculating the spin susceptibility.
We study the ground-state properties of the geometrically frustrated Hubbard model on the anisotropic checkerboard lattice with nearest-neighbor hopping ttt and next-nearest-neighbor hopping ${t}^{\ensuremath{'}}$. By using the path-integral renormalization-group method, we study the phase diagram in the parameter space of the Hubbard interaction UUU and the frustration-control parameter ${t}^{\ensuremath{'}}/t$. Close examinations of the effective hopping, the double occupancy, the momentum distribution, and the spin- and charge-correlation functions allow us to determine the phase diagram at zero temperature, at which the plaquette-singlet insulator emerges besides the antiferromagnetic insulator and the paramagnetic metal. Spin-liquid insulating states without any kind of symmetry breaking cannot be found in our frustrated model.
Dynamic properties of the three-dimensional single-band Hubbard model are studied using quantum Monte Carlo combined with the maximum entropy technique. At half-filling, there is a clear gap in the density of states and well-defined quasiparticle peaks at the top (bottom) of the lower (upper) Hubbard band. We find an antiferromagnetically induced weight above the naive Fermi momentum. Upon hole doping, the chemical potential \ensuremath{\mu} moves to the top of the lower band where a robust peak is observed. Results are compared with spin-density-wave mean-field and self-consistent Born approximation results, and also with the infinite-dimensional (D=\ensuremath{\infty}) Hubbard model, and experimental photoemission for three-dimensional transition-metal oxides. \textcopyright{} 1996 The American Physical Society.
Quantum phase transitions in the Hubbard model on the honeycomb lattice are investigated in the variational cluster approximation. The critical interaction for the paramagnetic to antiferromagnetic phase transition is found to be in remarkable agreement with a recent large-scale quantum Monte Carlo simulation. Calculated staggered magnetization increases continuously with UUU and thus we find the phase transition is of a second order. We also find that the semimetal-insulator transition occurs at infinitesimally small interaction and thus a paramagnetic insulating state appears in a wide interaction range. A crossover behavior of electrons from itinerant to localized character found in the calculated single-particle excitation spectra and short-range spin correlation functions indicates that an effective spin model for the paramagnetic insulating phase is far from a simple Heisenberg model with a nearest-neighbor exchange interaction.
Away from half filling and above its Neel temperature, the three-dimensional Hubbard model is a paramagnetic metal with antiferromagnetic spin fluctuations, where controlled momentum-resolved results have been lacking. Using connected-determinant diagrammatic Monte Carlo, we compute the momentum-resolved self-energy for n = 0.4-0.95, T/t = 0.05-0.33 and U/t = 4-8, and the full-zone spin susceptibility at twelve of these points, focusing on U/t = 4. At U/t = 4 and toward half filling the spin fluctuations become strong: for n = 0.7-0.9 at T/t = 0.14 they enhance the susceptibility peak up to sevenfold and raise the momentum-dependent part of the scattering rate to four to five times its second-order value. They are driven by an effective spin interaction screened to about 2U/3 and nearly uniform over the zone. Yet the peak height is set by the slightly smaller value of this interaction at the peak wave vector, and near magnetic order this small difference changes the height by a large factor. Two-particle self-consistent theory reproduces the peak because its sum rule fixes its single constant interaction near this value, but for n = 0.7-0.9 at T/t = 0.14 its self-energy overestimates the local scattering rate and underestimates the momentum-dependent part. Though strong, the fluctuations are short ranged, with a correlation length of at most about two lattice spacings, and for n = 0.7-0.9 and T/t >= 0.14 the scattering rate near the Fermi surface varies by at most about 1% at fixed band energy, without hot spots. At U/t = 4 dynamical mean-field theory (DMFT) reproduces the local scattering rate and quasiparticle weight within a few percent, and the nonlocal part it misses is approximately a function of the band energy. Strong spin fluctuations thus coexist with nearly isotropic quasiparticles, and the results provide a benchmark for extensions of DMFT and for spin-fluctuation theories.