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arXiv:0712.2838 · Physical Review B

Spectral kinks and mid-infrared optical conductivity of doped Mott insulators from strong electron correlations

Shiladitya Chakraborty, Dimitrios Galanakis, Philip Phillips

Published Dec 16, 2008• 25 citations
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Abstract

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.

DOI
10.1103/physrevb.78.212504

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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 dx2\ensuremath−y2{d}_{{x}^{2}\ensuremath{-}{y}^{2}}dx2\ensuremath−y2​ 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 optical conductivity of the one-band Hubbard model is calculated using the ``dynamical cluster approximation'' implementation of dynamical mean-field theory for parameters appropriate to high-temperature copper-oxide superconductors. The calculation includes vertex corrections and the result demonstrates their importance. At densities of one electron per site, an insulating state is found with gap value and above-gap absorption consistent with measurements. As carriers are added the above-gap conductivity rapidly weakens and a three component structure emerges, with a low-frequency ``Drude'' peak, a mid-infrared absorption, and a remnant of the insulating gap. The mid-infrared feature obtained at intermediate dopings is shown to arise from a pseudogap structure in the density of states. On further doping the conductivity evolves to the Drude peak plus weakly frequency dependent tail structure expected for less strongly correlated metals.
The optical conductivity (OC) of cuprates is studied theoretically in the low-density limit of the $t\text{\ensuremath{-}}{t}^{\ensuremath{'}}\text{\ensuremath{-}}J$ model taking into account the hole-lattice coupling. By developing a limited phonon basis exact diagonalization method capable of treating the lattice of largest size ever considered $(4\ifmmode\times\else\texttimes\fi{}4)$, we are able to discern the fine features of the mid-infrared (MIR) part of the OC revealing a three-peak structure. The two lowest peaks are observed in experiments and the highest one is tacitly resolved in moderately doped cuprates. Comparison of OC with the results of semianalytic approaches and detailed analysis of the calculated isotope effect indicate that the middle-energy MIR peak is of mostly magnetic origin while the lowest MIR band originates from the scattering of holes by phonons.
We investigate changes in the optical conductivity of doped Mott insulators by tuning ultrashort pump pulses to target either the Drude or low-energy absorption regions. Using a hole-doped two-leg Hubbard ladder and a four-leg t-J ladders, we calculate the optical conductivity after pump by employing the time-dependent density matrix renormalization group. We find that a monocycle electric field pulse tuned to the Drude absorption reduces the Drude weight, accompanied by a slight enhancement in the mid-infrared (mid-IR) spectral weight. However, this enhancement diminishes as the pulse intensity increases. In contrast, a pump pulse tuned to the mid-IR absorption only affects the Drude weight. This behavior arises because the mid-IR absorption originates from magnetic excitations that do not couple directly to photons. These predictions can be tested experimentally by applying ultrashort low-energy pump pulses to cuprate materials.
We study the evolution of a Mott-Hubbard insulator into a correlated metal upon doping in the two-dimensional Hubbard model using the cellular dynamical mean-field theory. Short-range spin correlations create two additional bands apart from the familiar Hubbard bands in the spectral function. Even a tiny doping into this insulator causes a jump of the Fermi energy to one of these additional bands and an immediate momentum-dependent suppression of the spectral weight at this Fermi energy. The pseudogap is closely tied to the existence of these bands. This suggests a strong-coupling mechanism that arises from short-range spin correlations and large scattering rates for the pseudogap phenomenon seen in several cuprates.
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.