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arXiv:0904.1982 · Physical Review B

Antiferromagnetism and the gap of a Mott insulator: Results from analytic continuation of the self-energy

Xin Wang, Emanuel Gull, Luca de’ Medici, Massimo Capone, Andrew J. Millis

Published Jul 2, 2009• 92 citations
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Abstract

Direct analytic continuation of the self-energy is used to determine the effect of antiferromagnetic ordering on the spectral function and optical conductivity of a Mott insulator. Comparison of several methods shows that the most robust estimation of the gap value is obtained by use of the real part of the continued self-energy in the quasiparticle equation within the single-site dynamical mean-field theory of the two-dimensional square lattice Hubbard model, where, for a $U$ that is slightly greater than the Mott critical value, antiferromagnetism increases the gap by about 80%.

DOI
10.1103/physrevb.80.045101

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Direct analytic continuation of the self-energy is used to determine the effect of antiferromagnetic ordering on the spectral function and optical conductivity of a Mott insulator. Comparison of several methods shows that the most robust estimation of the gap value is obtained by use of the real part of the continued self-energy in the quasiparticle equation within the single-site dynamical mean-field theory of the two-dimensional square lattice Hubbard model, where, for a UUU that is slightly greater than the Mott critical value, antiferromagnetism increases the gap by about 80%.
We introduce a slave-fermion formulation in which to study the charge dynamics of the half-filled Hubbard model on the square lattice. In this description, the charge degrees of freedom are represented by fermionic holons and doublons and the Mott-insulating characteristics of the ground state are the consequence of holon–doublon bound-state formation. The bosonic spin degrees of freedom are described by the antiferromagnetic Heisenberg model, yielding long-ranged (Néel) magnetic order at zero temperature. Within this framework and in the self-consistent Born approximation, we perform systematic calculations of the average double occupancy, the electronic density of states, the spectral function and the optical conductivity. Qualitatively, our method reproduces the lower and upper Hubbard bands, the spectral-weight transfer into a coherent quasiparticle band at their lower edges and the renormalisation of the Mott gap, which is associated with holon–doublon binding, due to the interactions of both quasiparticle species with the magnons. The zeros of the Green function at the chemical potential give the Luttinger volume, the poles of the self-energy reflect the underlying quasiparticle dispersion with a spin-renormalised hopping parameter and the optical gap is directly related to the Mott gap. Quantitatively, the square-lattice Hubbard model is one of the best-characterised problems in correlated condensed matter and many numerical calculations, all with different strengths and weaknesses, exist with which to benchmark our approach. From the semi-quantitative accuracy of our results for all but the weakest interaction strengths, we conclude that a self-consistent treatment of the spin-fluctuation effects on the charge degrees of freedom captures all the essential physics of the antiferromagnetic Mott–Hubbard insulator. We remark in addition that an analytical approximation with these properties serves a vital function in developing a full understanding of the fundamental physics of the Mott state, both in the antiferromagnetic insulator and at finite temperatures and dopings.
The optical conductivity of the weakly doped two-dimensional repulsive Hubbard model on the square lattice with the nearest and next-nearest hoppings is calculated within the generalized dynamical mean-field $(\mathrm{DMFT}+{\ensuremath{\sum}}_{\mathbf{p}})$ approach, which includes correlation length scale $\ensuremath{\xi}$ into the standard DMFT equations via the momentum dependent self-energy ${\ensuremath{\sum}}_{\mathbf{p}}$, with a full account of appropriate vertex corrections. This approach takes into consideration the nonlocal dynamical correlations induced, e.g., by short-ranged collective spin-density-wavelike antiferromagnetic spin fluctuations, which (at high enough temperatures) can be viewed as a quenched Gaussian random field with finite correlation length $\ensuremath{\xi}$. The DMFT effective single-impurity problem is solved by numerical renormalization group. We consider both the case of correlated metal with the bandwidth $W\ensuremath{\lesssim}U$ and that of doped Mott insulator with U⪢WU⪢WU⪢W (UUU---the value of local Hubbard interaction). The optical conductivity calculated within $\mathrm{DMFT}+{\ensuremath{\sum}}_{\mathbf{p}}$ demonstrates typical pseudogap behavior within the quasiparticle band, in qualitative agreement with experiments in copper oxide superconductors. For large values of UUU, pseudogap anomalies are effectively suppressed.
Though most fermionic Mott insulators order at low temperatures, ordering is ancillary to their insulating behavior. Our emphasis here is on disentangling ordering from the intrinsic strongly correlated physics of a doped half-filled band. To this end, we focus on the two-dimensional Hubbard model. Because the charge gap arises from on-site correlations, we have been refining the nonperturbative approach of Matsumoto and Mancini [Phys. Rev. B 55, 2095 (1997)] which incorporates local physics. Crucial to this method is a self-consistent two-site dynamical cluster expansion which builds in the nearest-neighbor energy scale J. At half-filling, we find that the spectral function possesses a gap of order U and is devoid of any coherent quasiparticle peaks although ordering or charge fractionalization are absent. At low temperatures, local antiferromagnetic correlations emerge. In the doped case, we find that the Fermi surface exceeds the Luttinger volume. The breakdown of Luttinger's theorem in the underdoped regime is traced both to the dynamically generated Mott gap as well to a nonvanishing of the imaginary part of the self-energy at the Fermi level. Spectral weight transfer across the Mott gap also emerges as a ubiquitous feature of a doped Mott insulator and suggests that high- and low-energy scales are inseparable. Additionally in the underdoped regime, we find that a pseudogap exists in the single-particle density of states as well as in the heat capacity. The pseudogap (which is set by the energy scale t2/U){t}^{2}/U)t2/U) is argued to be a ubiquitous feature of a lightly doped Mott state and simply represents the fact that hole transport involves double occupancy. In analogy with the Mott gap and antiferromagnetism, we propose that ordering may also accompany the formation of a pseudogap. We suggest a current pattern within a one-band model that preserves translational but breaks time-reversal symmetry along the canonical x and y axes but not along $x=\ifmmode\pm\else\textpm\fi{}y$ that is consistent with the experimental observations. Finally, we show that the Hall coefficient in a doped Mott insulator must change sign at a doping level x<1/3.x<1/3.x<1/3. The sign change is tied to a termination of strong correlation physics in the doped Mott state.
Algebraic-Dynamical Perturbation Theory of Large-UUU Hubbard Models. Single Particle Spectrum of Antiferromagnetic Mott Insulating States
In this work, we present an analytical framework for studying antiferromagnetic (AFM) Mott insulating states in the Hubbard model. We first derive an analytical solution for the single-particle Green's functions in the atomic limit. Within a second-order perturbation approach, we compute the ground state energy and show that the ground state is antiferromagnetically ordered. Then we derive an analytical solution for single-particle Green's functions when effects of the hopping term are considered in the Néel state. With the analytical solution, we compute the spectral functions and explain various properties of the AFM Mott insulating state as observed both experimentally and numerically: i) magnetic blueshift of the Mott gap; ii) the low energy part in the parental compounds of cuprate high TcT_cTc​ superconductors, which corresponds to a single band Hubbard model description. This work comprehends the electronic properties of antiferromagnetic Mott states analytically and provides a foundation for future investigations of doped antiferromagnetic Mott insulators, aiming for the mechanism of cuprates high-TcT_cTc​ superconductivity.
We compute the one-particle spectral function and the optical conductivity for the two-dimensional Hubbard model on a square lattice. The computational method is cellular dynamical mean-field theory in which a four-site Hubbard plaquette is embedded in a self-consistent bath. We obtain a ``kink'' feature in the dispersion of the spectral function and a mid-infrared (mid-IR) absorption peak in the optical conductivity, consistent with experimental data. Of the 256 plaquette states, only a single state which has ${d}_{{x}^{2}\ensuremath{-}{y}^{2}}$ symmetry contributes to the mid-IR, thereby suggesting a direct link with the pseudogap. Local correlations between doubly and singly occupied sites which lower the kinetic energy of a hole are the efficient cause of this effect.
The question if a Mott insulator and a band insulator are fundamentally different has been the matter of intensive research recently. Here we consider a simple model which allows by tuning one parameter to go continuously from a Mott insulator to band insulator. The model consists of two Hubbard systems connected by single particle hopping. The Hubbard Hamiltonian is solved by the dynamical mean-field theory using Quantum Monte Carlo to solve the resulting quantum impurity problem. The quasiparticle spectral function is calculated. Here we focus on the optical conductivity and in particular on the Drude weight which can be experimentally measured. From our calculation we conclude that there is a continuous crossover from the band insulator to the Mott insulator phase at finite temperature.