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arXiv:1808.02264 · Physical review. B./Physical review. B

Dynamics of photodoped charge transfer insulators

Denis Golež, Lewin Boehnke, Martin Eckstein, Philipp Werner

Published Jul 17, 2019• 36 citations
arXivHTMLPDF

Abstract

Cuprate superconductors remain a mysterious and intensely studied class of materials. New insights into their properties may be obtained by driving these systems out of equilibrium by strong laser pulses. Up to now, most theoretical works on photoexcited cuprates have employed a minimalistic single-band description of these complex materials. In order to treat cuprates and other charge transfer insulators more realistically, the authors develop a multiband theoretical scheme based on GW+EDMFT and Hartree-Fock+EDMFT and apply it to the paradigmatic Emery model. They demonstrate that photoexcitations across the charge transfer gap lead to a strong renormalization of this gap by relative band shifts as well as a substantial broadening of the bands. Comparison with several experimental probes on cuprates, e.g., time-resolved ARPES or optical experiments, shows a remarkable agreement with these simulation results. The new theoretical framework opens a path to explore optical manipulations in charge transfer insulators.

DOI
10.1103/physrevb.100.041111

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Cuprate superconductors remain a mysterious and intensely studied class of materials. New insights into their properties may be obtained by driving these systems out of equilibrium by strong laser pulses. Up to now, most theoretical works on photoexcited cuprates have employed a minimalistic single-band description of these complex materials. In order to treat cuprates and other charge transfer insulators more realistically, the authors develop a multiband theoretical scheme based on GW+EDMFT and Hartree-Fock+EDMFT and apply it to the paradigmatic Emery model. They demonstrate that photoexcitations across the charge transfer gap lead to a strong renormalization of this gap by relative band shifts as well as a substantial broadening of the bands. Comparison with several experimental probes on cuprates, e.g., time-resolved ARPES or optical experiments, shows a remarkable agreement with these simulation results. The new theoretical framework opens a path to explore optical manipulations in charge transfer insulators.
We study the dynamics of charge-transfer insulators after a photoexcitation using the three-band Emery model which is relevant for the description of cuprate superconductors. We provide a detailed derivation of the nonequilibrium extension of the multiband GW+EDMFTGW+\text{EDMFT}GW+EDMFT formalism and the corresponding downfolding procedure. The Peierls construction of the electron-light coupling is generalized to the multiband case resulting in a gauge invariant combination of the Peierls intraband acceleration and dipolar interband transitions. We use the formalism to study momentum-dependent (inverse) photoemission spectra and optical conductivities. The time-resolved spectral function shows a strong renormalization of the charge-transfer gap and a substantial broadening of some of the bands. While the upper Hubbard band exhibits a momentum-dependent broadening, an almost rigid band shift is observed for the ligand bands. The inverse photoemission spectrum reveals that the inclusion of nonlocal and interband charge fluctuations results in a very fast relaxation of the holes to the top of the Zhang-Rice singlet band. Consistent with the changes in the spectral function, the optical conductivity shows a renormalization of the charge-transfer gap, which is proportional to the photodoping. The details of the photoinduced changes strongly depend on the dipolar matrix elements, which calls for an ab initio determination of these parameters.
Recent seminal experiments have utilized time-resolved x-ray absorption spectroscopy (XAS) to investigate the ultrafast photoinduced renormalization of the electron interaction (“Hubbard U”) in Mott and charge transfer insulators. In this paper, we theoretically analyze the change of interactions due to dynamical screening as it is encoded in the XAS signal, using the nonequilibrium GW+EDMFT formalism. Our study shows that XAS is well-suited for measuring this change, but two aspects should be kept in mind if the screening processes are not substantially faster than the valence electron dynamics: (i) Screening in a photoexcited system can affect both the position and the lineshape of the absorption lines. (ii) In general, the effect cannot be captured by the modification of a single interaction parameter. Specifically, an estimate for Δ⁢� extracted from the shift of the XAS lines does not necessarily describe the related shift of the upper Hubbard band. We clarify these aspects using a minimal cluster model and the three-band Emery model for a charge transfer insulator.
The three-band model relevant to high-temperature copper-oxide superconductors is solved using single-site dynamical mean field theory and a tight-binding parametrization of the copper and oxygen bands. For a band filling of one hole per unit cell the metal/charge-transfer-insulator phase diagram is determined. The electron spectral function, optical conductivity, and quasiparticle mass enhancement are computed as functions of electron and hole doping for parameters such that at one hole per cell the paramagnetic phase is insulating and for parameters such that at one hole per unit cell the paramagnetic phase is metallic. The optical conductivity is computed using the Peierls phase approximation for the optical matrix elements. The calculation includes the physics of ``Zhang-Rice singlets.'' The effects of antiferromagnetism on the magnitude of the gap and the relation between correlation strength and doping-induced changes in state density are determined. Three-band and one-band models are compared. The two models are found to yield quantitatively consistent results for all energies less than about 4 eV including energies in the vicinity of the charge-transfer gap. Parameters on the insulating side of the metal/charge-transfer insulator phase boundary lead to gaps which are too large and near-gap conductivities which are too small relative to data. The results place the cuprates clearly in the intermediate correlation regime, on the paramagnetic metal side of the metal/charge-transfer insulator phase boundary.
The microscopic origin of high-temperature superconductivity in cuprates remains one of the central open questions in condensed matter physics. Growing experimental and theoretical evidence suggests that the bare single-band Fermi-Hubbard model may not fully capture properties of cuprates such as superconductivity, motivating us to revisit the canonical three-band model of the copper-oxide planes - the Emery model - from which the single-band counterpart was originally derived. Here, we propose and analyze a quantum simulation scheme for realizing the Emery model in regimes relevant to cuprates and infinite-layer nickelates with today's ultracold atom quantum simulation platforms, enabling the exploration of the three-band physics on system sizes that are challenging for current numerical methods. Specifically, we show that a two-dimensional optical lattice with a superimposed pattern of repulsive potentials can be designed to study low-temperature properties for variable parameter regimes of the Emery model relevant to cuprates as well as infinite-layer nickelates. Our results pave the way for real material simulations with ultracold atom quantum simulators and a better understanding of the physics of unconventional superconductors.
We theoretically analyze the process of charge recombination in the planar Mott-Hubbard insulators with the aim to explain the short picosecond-range lifetimes of photoexcited carriers, experimentally studied via pump-probe experiments on the undoped cuprates. The recombination mechanism consists of two essential ingredients: the formation of a metastable sss-type bound holon-doublon pair, i.e., the Mott exciton, and the decay of such an excitonic state via the multimagnon emission. In spite of the large gap that requires many bosons to be emitted, the latter process is fast due to a large exchange scale and strong charge-spin coupling in planar systems. As the starting microscopic model we consider the single-band Hubbard model and then a more realistic three-band model for cuprates, both leading to the same minimal one. The decay rate of the exciton is evaluated numerically via the Fermi golden rule, having consistency also with the direct time-evolution calculation. The decay rate reveals exponential dependence on the ratio of the Mott-Hubbard gap and the exchange coupling, the result qualitatively reproduced also within a toy exciton-boson model.
Strongly-correlated electrons in transition-metal oxides give rise to intriguing emergent phenomena, including high-temperature superconductivity in cuprates. While simplified one-band Hubbard models capture some aspects, explicitly describing the interplay of copper and oxygen orbitals -- as in the three-band Emery model -- is essential to capture the full phenomenology of cuprates. Quantum simulators based on ultracold atoms offer a promising route to study such systems in a controlled setting, but realizing realistic multi-orbital Hubbard models remains challenging. Here we propose an optical superlattice architecture that implements the three-band Emery model with ultracold fermions. By combining lattice beams with controllable interference, we engineer orbital degrees of freedom that reproduce key features of the cuprate band structure, while enabling independent control of orbital-dependent interactions and charge-transfer energy. We show that single-particle quantum walks can benchmark the resulting tight-binding model. Using determinant quantum Monte Carlo, we further investigate thermodynamic properties in the undoped regime and find a finite-temperature metal-insulator crossover accompanied by the onset of antiferromagnetic correlations accessible in current experiments. Finally, we apply a Hamiltonian learning protocol enabling to infer effective single-band Hubbard models from experimental realizations of Emery models. Our results provide a practical pathway to simulate multi-orbital Hubbard physics with quantum gas microscopes.