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At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Dynamical cluster approximation study of electron localization in the extended Hubbard model

We perform a detailed study of the phase transitions and mechanisms of electron localization in the extended Hubbard model using the dynamical cluster approximation on a 2×2 cluster. We explore the interplay of charge order and Mott physics. We find that a nearest-neighbor Coulomb interaction V causes “screening” effects close to the Mott phase transition, pushing the phase boundary to larger values of U. We also demonstrate the different effects of V on correlations in metallic and insulating regimes, and document the different correlation aspects of charge order and Mott states.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Enhanced superconductivity by near-neighbor attraction in the doped extended Hubbard model

A recent experiment has unveiled an anomalously strong electron-electron attraction in the one-dimensional copper-oxide chain Ba 2–x Sr x CuO 3+δ . While the effect of the near-neighbor electron attraction V in the one-dimensional extended Hubbard chain has been examined recently, its effect in the Hubbard model beyond the one-dimensional chain remains unclear. Here, in this work, we report a density matrix renormalization group study of the extended Hubbard model on long four-leg cylinders on the square lattice. We find that the near-neighbor electron attraction V can notably enhance the long-distance superconducting correlations while simultaneously suppressing the charge-density-wave (CDW) correlations. Specifically, for a modestly strong electron attraction, the superconducting correlations become dominant over the CDW correlations with a Luttinger exponent K sc ~1 and strong divergent superconducting susceptibility. Our results provide a promising way to realize long-range superconductivity in the doped Hubbard model. The relevance of our numerical results to cuprate materials is also discussed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Spin-triplet pairing induced by near-neighbor attraction in the extended Hubbard model for cuprate chain

Abstract In quantum materials, the electronic interaction and the electron-phonon coupling are, in general, two essential ingredients, the combined impact of which may drive exotic phases. Recently, an anomalously strong electron-electron attraction, likely mediated by phonons, has been proposed in one-dimensional copper-oxide chain Ba 2− x Sr x CuO 3+ δ . Yet, it is unclear how this strong near-neighbor attraction V influences the superconductivity pairing in the system. Here we perform accurate many-body calculations to study the extended Hubbard model with on-site Coulomb repulsion U > 0 and near-neighbor attraction V < 0 that could well describe the cuprate chain and likely other similar transition-metal materials with both strong correlations and lattice effects. We find a rich quantum phase diagram containing an intriguing Tomonaga-Luttinger liquid phase — besides the spin density wave and various phase separation phases — that can host dominant spin-triplet pairing correlations and divergent superconductive susceptibility. Upon doping, the spin-triplet superconducting regime can be further broadened, offering a feasible mechanism to realize p -wave superconductivity in realistic cuprate chains.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Quantum Phases of Transition Metal Dichalcogenide Moiré Systems

Moiré systems provide a rich platform for studies of strong correlation physics. Recent experiments on heterobilayer transition metal dichalcogenide Moiré systems are exciting in that they manifest a relatively simple model system of an extended Hubbard model on a triangular lattice. Inspired by the prospect of the hetero-transition metal dichalcogenide Moiré system’s potential as a solid-state-based quantum simulator, we explore the extended Hubbard model on the triangular lattice using the density matrix renormalization group. Specifically, we explore the two-dimensional phase space spanned by the key tuning parameters in the extended Hubbard model, namely, the kinetic energy strength and the further-range Coulomb interaction strengths. We find competition between Fermi fluid, chiral spin liquid, spin density wave, and charge order. In particular, our finding of the optimal further-range interaction for the chiral correlation presents a tantalizing possibility.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Imaging local discharge cascades for correlated electrons in WS 2 /WSe 2 moiré superlattices

Transition metal dichalcogenide moiré heterostructures provide an ideal platform to explore the extended Hubbard model, where long-range Coulomb interactions play a critical role in determining strongly correlated electron states. This has led to experimental observations of Mott insulator states at half filling as well as a variety of extended Wigner crystal states at different fractional fillings. However, a microscopic understanding of these emerging quantum phases is still lacking. Here we describe a scanning tunnelling microscopy (STM) technique for the local sensing and manipulation of correlated electrons in a gated WS 2 /WSe 2 moiré superlattice, which enables the experimental extraction of fundamental extended Hubbard model parameters. We demonstrate that the charge state of the local moiré sites can be imaged by their influence on the STM tunnelling current. In addition to imaging, we are also able to manipulate the charge state of correlated electrons. When we ramp the bias on the STM tip, there is a local discharge cascade of correlated electrons in the moiré superlattice, which allows us to estimate the nearest-neighbour Coulomb interaction. Two-dimensional mapping of the moiré electron charge states also enables us to determine the on-site energy fluctuations at different moiré sites. Furthermore, our technique should be broadly applicable to many semiconductor moiré systems, offering a powerful tool for the microscopic characterization and control of strongly correlated states in moiré superlattices.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Quantum Melting of Generalized Wigner Crystals in Transition Metal Dichalcogenide Moiré Systems

The generalized Wigner crystal (GWC) is a novel quantum phase of matter driven by further-range interaction at fractional fillings of a lattice. The role of further-range interaction as the driver for the incompressible state is akin to the Wigner crystal. On the other hand, the significant role of commensurate filling is akin to the Mott insulator. Recent progress in simulator platforms presents unprecedented opportunities to investigate quantum melting in the strongly interacting regime through synergy between theory and experiments. However, the earlier theory literature presents diverging predictions. We study the quantum freezing of GWC through large-scale density matrix renormalization group simulations of a triangular lattice extended Hubbard model. We find a single first-order phase transition between the Fermi liquid and the √3×√3 GWC state. Furthermore, the GWC state shows long-range antiferromagnetic 120° Néel order. Our results present the simplest answers to the question of the quantum phase transition into the GWC phase and the properties of the GWC phase.

Density matrix renormalization group↗
DOE OSTI2024

Extracting off-diagonal order from diagonal basis measurements

Quantum gas microscopy has developed into a powerful tool to explore strongly correlated quantum systems. However, discerning phases with topological or off-diagonal long range order requires the ability to extract these correlations from site-resolved measurements. Here, we show that a multiscale complexity measure can pinpoint the transition to and from the bond ordered wave phase of the one-dimensional extended Hubbard model with an off-diagonal order parameter, sandwiched between diagonal charge and spin density wave phases, using only diagonal descriptors. We study the model directly in the thermodynamic limit using the recently developed variational uniform matrix product states algorithm, and draw our samples from degenerate ground states related by global spin rotations, emulating the projective measurements that are accessible in experiments. Our results will have important implications for the study of exotic phases using optical lattice experiments. Published by the American Physical Society 2024

1-dimensional systems↗
DOE OSTI2023

Mott insulators in moiré transition metal dichalcogenides at fractional fillings: Slave-rotor mean-field theory

In this study, we study a slave-rotor mean-field theory of an extended Hubbard model, applicable to transition metal dichalcogenide moiré systems, that captures both the formation of Wigner crystals as well as exotic spin states on top of these charge backgrounds. Phase diagrams are mapped out for different choices of long-range Coulomb repulsion strength, reproducing several experimentally found Wigner crystal states. Assuming unbroken time-reversal symmetry, we find several spin-liquid states as well as dimer states at fractional fillings. While spin dimer states are always found to have the lowest mean-field energy, several spin-liquid states are energetically competitive and may be stabilized by including gauge fluctuations or further interaction terms. We further discuss possible experimental signatures of these states pertinent to two-dimensional moiré heterostructures.

Charge order↗
DOE OSTI2024

Spin transport of a doped Mott insulator in moiré heterostructures

Moiré superlattices of semiconducting transition metal dichalcogenide heterobilayers are model systems for investigating strongly correlated electronic phenomena. Specifically, WSe 2 /WS 2 moiré superlattices have emerged as a quantum simulator for the two-dimensional extended Hubbard model. Experimental studies of charge transport have revealed correlated Mott insulator and generalized Wigner crystal states, but spin transport of the moiré heterostructure has not yet been sufficiently explored. Here, we use spatially and temporally resolved circular dichroism spectroscopy to directly image the spin transport as a function of carrier doping and temperature in WSe 2 /WS 2 moiré heterostructures. We observe diffusive spin transport at all hole concentrations at 11 Kelvin — including the Mott insulator at one hole per moiré unit cell — where charge transport is strongly suppressed. At elevated temperatures the spin diffusion constant remains unchanged in the Mott insulator state, but it increases significantly at finite doping away from the Mott state. The doping- and temperature-dependent spin transport can be qualitatively understood using a t–J model, where spins can move via the hopping of spin-carrying charges and via the exchange interaction.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Photoinduced enhancement of superconductivity in the plaquette Hubbard model

Real-time dynamics techniques have proven increasingly useful in theoretically and experimentally understanding strongly correlated systems. By employing unbiased time-resolved exact diagonalization, we study pump dynamics in the two-dimensional plaquette Hubbard model, where distinct hopping integrals t h and t' h are present within and between plaquettes. In the intermediate coupling regime, a significant enhancement of d-wave superconductivity is observed and compared with that obtained by simply examining expectation values with the eigenstates of the Hamiltonian. Furthermore, our work provides a further understanding of superconductivity in the Hubbard model, extends the description of the pairing amplitude to the frequency-anisotropy plane, and offers a promising approach for experimentally engineering emergent out-of-equilibrium states.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Witnessing light-driven entanglement using time-resolved resonant inelastic X-ray scattering

Abstract Characterizing and controlling entanglement in quantum materials is crucial for the development of next-generation quantum technologies. However, defining a quantifiable figure of merit for entanglement in macroscopic solids is theoretically and experimentally challenging. At equilibrium the presence of entanglement can be diagnosed by extracting entanglement witnesses from spectroscopic observables and a nonequilibrium extension of this method could lead to the discovery of novel dynamical phenomena. Here, we propose a systematic approach to quantify the time-dependent quantum Fisher information and entanglement depth of transient states of quantum materials with time-resolved resonant inelastic x-ray scattering. Using a quarter-filled extended Hubbard model as an example, we benchmark the efficiency of this approach and predict a light-enhanced many-body entanglement due to the proximity to a phase boundary. Our work sets the stage for experimentally witnessing and controlling entanglement in light-driven quantum materials via ultrafast spectroscopic measurements.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Exploring nonequilibrium phases of photo-doped Mott insulators with generalized Gibbs ensembles

Many experiments show that strong excitations of correlated quantum materials can cause non-thermal phases without equilibrium analogues. Understanding the origin and properties of these nonequilibrium states has been challenging due to the limitations of theoretical methods for nonequilibrium strongly correlated systems. In this work, we introduce a generalized Gibbs ensemble description that enables a systematic analysis of the long-time behavior of photo-doped states in Mott insulators based on equilibrium methods. We demonstrate the power of the method by mapping out the nonequilibrium phase diagram of the one-dimensional extended Hubbard model, which features η -pairing and charge density wave phases in a wide photo-doping range. We furthermore clarify that the peculiar kinematics of photo-doped carriers, and the interaction between them, play an essential role in the formation of these non-thermal phases. Our results establish a new path for the systematic analysis of nonequilibrium strongly correlated systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Spin-triplet superconductivity from excitonic effect in doped insulators

Despite being of fundamental importance and potential interest for topological quantum computing, spin-triplet superconductors remain rare in solid state materials after decades of research. In this work, we present a three-particle mechanism for spin-triplet superconductivity in multiband systems, where an effective attraction between doped electrons is produced from the Coulomb repulsion via a virtual interband transition involving a third electron [V. Crépel, L. Fu, Sci. Adv. 7, eabh2233 (2021)]. Our theory is analytically controlled by an interband hybridization parameter and explicitly demonstrated in doped band insulators with the example of an extended Hubbard model. Our theory of exciton-mediated pairing reveals how, as a matter of principle, a two-particle bound state can arise from the strong electron repulsion upon doping, opening a viable path to Bose–Einstein condensate (BEC)–Bardeen–Cooper–Schrieffer (BCS) physics in solid state systems. In light of this theory, we propose that recently discovered dilute superconductors such as ZrNCl, WTe 2 , and moiré materials can be spin-triplet and compare the expected consequences of our theory with experimental data.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Detecting superconductivity out of equilibrium

Recent pump-probe experiments on underdoped cuprates and similar systems suggest the existence of a transient superconducting state above Tc. This poses the question of how to reliably identify the emergence of long-range order, in particular superconductivity, out of equilibrium. We investigate this point by studying a quantum quench in an extended Hubbard model and by computing various observables, which are used to identify (quasi-)long-range order in equilibrium. Our findings imply that, in contrast to current experimental studies, it does not suffice to study the time evolution of the optical conductivity to identify superconductivity. In turn, we suggest to utilize time-resolved angle-resolved photoemission spectroscopy experiments to probe for the formation of a condensate in the two-particle channel.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Twisted bilayer graphene. IV. Exact insulator ground states and phase diagram

Here, we derive the exact insulator ground states of the projected Hamiltonian of magic-angle twisted bilayer graphene (TBG) flat bands with Coulomb interactions in various limits, and study the perturbations away from these limits. We define the (first) chiral limit where the AA stacking hopping is zero, and a flat limit with exactly flat bands. In the chiral-flat limit, the TBG Hamiltonian has a U(4) × U(4) symmetry, and we find that the exact ground states at integer filling – 4 ≤ $\textit{ν}$ ≤ 4 relative to charge neutrality are Chern insulators of Chern numbers $ν_C$ = 4 – |$\textit{ν}$ |, 2 – |$\textit{ν}$ |, $\cdots$, |$\textit{ν}$ | – 4, all of which are degenerate. This confirms recent experiments where Chern insulators are found to be competitive low-energy states of TBG. When the chiral-flat limit is reduced to the nonchiral-flat limit which has a U(4) symmetry, we find $\textit{ν}$ = 0 , ± 2 has exact ground states of Chern number 0, while $\textit{ν}$ = ±1, ± 3 has perturbative ground states of Chern number $ν_C$ = ± 1, which are U(4) ferromagnetic. In the chiral-nonflat limit with a different U(4) symmetry, different Chern number states are degenerate up to second-order perturbations. In the realistic nonchiral-nonflat case, we find that the perturbative insulator states with Chern number $ν_C$ = 0 (0 < |$ν_C$| < 4 – |$\textit{ν}$ |) at integer fillings $\textit{ν}$ are fully (partially) intervalley coherent, while the insulator states with Chern number |$ν_C$| = 4 – |$\textit{ν}$ | are valley polarized. However, for 0 < |$ν_C$| ≤ 4 – |$\textit{ν}$ |, the fully intervalley coherent states are highly competitive (0.005 meV/electron higher). At nonzero magnetic field |$\textit{B}$ | > 0, a first-order phase transition for $\textit{ν}$ = ± 1, ± 2 from Chern number $ν_C$ = sgn ($\textit{νB}$)(2 – |$\textit{ν}$ |) to $ν_C$ = sgn ($\textit{νB}$)(4 – |$\textit{ν}$ |) is expected, which agrees with recent experimental observations. Lastly, the TBG Hamiltonian reduces into an extended Hubbard model in the stabilizer code limit.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Nonequilibrium optical response of a one-dimensional Mott insulator

We define, compute, and analyze the nonequilibrium differential optical conductivity of the one-dimensional extended Hubbard model at half-filling after applying a pump pulse, using the time-dependent density matrix renormalization group method. The melting of the Mott insulator is accompanied by a suppression of the local magnetic moment and ensuing photogeneration of doublon-holon pairs. The differential optical conductivity reveals (i) mid-gap states related to parity-forbidden optical states and (ii) strong renormalization and hybridization of the excitonic resonance and the absorption band, yielding a Fano resonance. We offer evidence and interpret such a resonance as a signature of nonequilibrium optical excitations resembling excitonic strings, (bi)excitons, and unbound doublon-holon pairs, depending on the magnitude of the intersite Coulomb repulsion. We discuss our results in the context of pump and probe spectroscopy experiments on organic Mott insulators.

1-dimensional systems↗