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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Revisiting superconductivity in the extended one-band Hubbard model: Pairing via spin and charge fluctuations

The leading superconducting instabilities of the two-dimensional extended repulsive one-band Hubbard model within spin-fluctuation pairing theory depend sensitively on electron density, band, and interaction parameters. We map out the phase diagrams within a random-phase-approximation spin- and charge-fluctuation approach, and find that while B 1g (d x 2 –y 2 ) and B 2g (d xy ) pairing dominates in the absence of repulsive longer-range Coulomb interactions V NN , the latter induces pairing in other symmetry channels, including, e.g., A 2g (g-wave), nodal A 1g (extended s-wave), or nodal E u (p-wave) spin-triplet superconductivity. At the lowest temperatures, transition boundaries in the phase diagrams between symmetry-distinct spin-singlet orders generate complex time-reversal symmetry broken superpositions. By contrast, we find that boundaries between singlet and triplet regions are characterized by first-order transitions. Finally, motivated by recent photoemission experiments, we have determined the influence of an additional explicitly attractive nearest-neighbor interaction, V NN < 0, on the superconducting gap structure. Furthermore, depending on the electronic filling, such an attraction boosts E u (p-wave) spin-triplet or B 1g (d x 2 –y 2 ) spin-singlet ordering.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Quantum simulation of discrete curved spacetime by the Bose–Hubbard model: From analog acoustic black hole to quantum phase transition

We present a theoretical scheme to simulate quantum field theory in a discrete curved spacetime based on the Bose–Hubbard model describing a Bose–Einstein condensate trapped inside an optical lattice. Using the Bose–Hubbard Hamiltonian, we first introduce a hydrodynamic presentation of the system evolution in discrete space. We then show that the phase (density) fluctuations of the trapped bosons inside an optical lattice in the superfluid (Mott insulator) state obey the Klein–Gordon equation for a massless scalar field propagating in a discrete curved spacetime. We derive the effective metrics associated with the superfluid and Mott-insulator phases and, in particular, we find that in the superfluid phase the metric exhibits a singularity which can be considered as the manifestation of an analog acoustic black hole. The proposed approach is found to provide a suitable platform for quantum simulation of various spacetime metrics through adjusting the system parameters.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Superconductivity in the lightly doped Hubbard model on the cylindrical honeycomb lattice

Here, we have performed large-scale density-matrix renormalization group studies of the lightly doped Hubbard model on the honeycomb lattice on long three- and four-leg cylinders. We find that the ground state of the system upon lightly doping is consistent with that of a superconducting state with coexisting quasi-long-range superconducting and charge density wave orders. Both the superconducting and charge density wave correlations decay as a power law at long distances with corresponding exponents 𝐾 𝑠⁢𝑐 < 2 and 𝐾 𝑐 < 2. On the contrary, the spin-spin and single-particle correlations decay exponentially, although with relatively long correlation lengths.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Ginzburg–Landau expansion in strongly disordered attractive Anderson–Hubbard model

We have studied disordering effects on the coefficients of Ginzburg–Landau expansion in powers of superconducting order parameter in the attractive Anderson–Hubbard model within the generalized DMFT+Σ approximation. We consider the wide region of attractive potentials U from the weak coupling region, where superconductivity is described by BCS model, to the strong coupling region, where the superconducting transition is related with Bose–Einstein condensation (ВЕС) of compact Cooper pairs formed at temperatures essentially larger than the temperature of superconducting transition, and a wide range of disorder—from weak to strong, where the system is in the vicinity of Anderson transition. In the case of semielliptic bare density of states, disorder’s influence upon the coefficients A and В of the square and the fourth power of the order parameter is universal for any value of electron correlation and is related only to the general disorder widening of the bare band (generalized Anderson theorem). Such universality is absent for the gradient term expansion coefficient C. In the usual theory of “dirty” superconductors, the С coefficient drops with the growth of disorder. In the limit of strong disorder in BCS limit, the coefficient С is very sensitive to the effects of Anderson localization, which lead to its further drop with disorder growth up to the region of the Anderson insulator. In the region of BCS–ВЕС crossover and in ВЕС limit, the coefficient С and all related physical properties are weakly dependent on disorder. In particular, this leads to relatively weak disorder dependence of both penetration depth and coherence lengths, as well as of related slope of the upper critical magnetic field at superconducting transition, in the region of very strong coupling.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Coexistence of antiferromagnetism and topological superconductivity on the honeycomb lattice Hubbard model

In this report, motivated by the recent numerical simulations for doped t-J model on the honeycomb lattice, we study superconductivity of singlet and triplet pairing on the honeycomb lattice Hubbard model. We show that a superconducting state with coexisting spin-singlet and spin-triplet pairings is induced by the antiferromagnetic order near half filling. The superconducting state we obtain has a topological phase transition that separates a topologically trivial state and a nontrivial state with Chern number two. Possible experimental realization of such a topological superconductivity is also discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Spin-Orbital Density Wave and a Mott Insulator in a Two-Orbital Hubbard Model on a Honeycomb Lattice

Inspired by the recent discovery of correlated insulating states in twisted bilayer graphene, we study a two-orbital Hubbard model on the honeycomb lattice with two electrons per unit cell. Based on the real-space density matrix renormalization group simulation, we identify a metal-insulator transition around U c /t = 2.5–3. In the vicinity of U c , we find strong spin-orbital density wave fluctuations at commensurate wave vectors, accompanied by weaker incommensurate charge density wave fluctuations. Here, the spin-orbital density wave fluctuations are enhanced with increasing system sizes, suggesting the possible emergence of long-range order in the two-dimensional limit. At larger U, our calculations indicate a possible nonmagnetic Mott insulator phase without spin or orbital polarization. Our findings offer new insight into correlated electron phenomena in twisted bilayer graphene and other multiorbital honeycomb materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Temperature Dependence of Paramagnetic Critical Magnetic Field in Disordered Attractive Hubbard Model

Within the generalized DMFT+Σ approach, we study disorder effects in the temperature dependence of paramagnetic critical magnetic field H{sub cp}(T) for Hubbard model with attractive interaction. We consider the wide range of attraction potentials U—from the weak coupling limit, when superconductivity is described by BCS model, up to the limit of very strong coupling, when superconducting transition is related to Bose–Einstein condensation (BEC) of compact Cooper pairs. The growth of the coupling strength leads to the rapid growth of H{sub cp}(T) at all temperatures. However, at low temperatures, paramagnetic critical magnetic field H{sub cp} grows with U much more slowly, than the orbital critical field, and in BCS limit, the main contribution to the upper critical magnetic filed is of paramagnetic origin. The growth of the coupling strength also leads to the disappearance of the low temperature region of instability towards type I phase transition and Fulde–Ferrell–Larkin–Ovchinnikov (FFLO) phase, characteristic of BCS weak coupling limit. Disordering leads to the rapid drop of H{sub cp}(T) in BCS weak coupling limit, while in BCS–BEC crossover region and BEC limit H{sub cp}(T → 0) dependence on disorder is rather weak. Within DMFT+Σ approach, disorder influence on H{sub cp}(T) is of universal nature at any coupling strength and is related only to disorder widening of the conduction band. In particular, this leads to the drop of the effective coupling strength with disorder, so that disordering restores the region of type I transition in the intermediate coupling region.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Benchmarks and results of the two-band Hubbard model from the Gutzwiller conjugate gradient minimization theory

Ground-state properties, such as energies and double occupancies, of a one-dimensional two-band Hubbard model are calculated using a first-principles Gutzwiller conjugate gradient minimization theory. The favorable agreement with the results from the density matrix renormalization group theory demonstrates the accuracy of our method. A rotationally invariant approach is further incorporated into the method to greatly reduce the computational complexity with a speedup of approximately 50 times. Moreover, we investigate the Mott transition between a metal and a Mott insulator by evaluating the charge gap. In conclusion, with greatly reduced computational effort, our method reproduces the phase diagram in reasonable agreement with the density matrix renormalization group theory.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Competing phases, phase separation, and coexistence in the extended one-dimensional bosonic Hubbard model

Here, we study the phase diagram of the one-dimensional bosonic Hubbard model with contact (U) and near neighbor (V ) interactions focusing on the gapped Haldane insulating (HI) phase which is characterized by an exotic nonlocal order parameter. The parameter regime (U, V and μ) where this phase exists and how it competes with other phases such as the supersolid (SS) phase, is incompletely understood. We use the Stochastic Green Function quantum Monte Carlo algorithm as well as the density matrix renormalization group to map out the phase diagram. The HI exists only at = 1, the SS phase exists for a very wide range of parameters (including commensurate fillings) and displays power law decay in the one body Green function were our main conclusions. Additionally, we show that at fixed integer density, the system exhibits phase separation in the (U, V ) plane.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Robust charge-density-wave correlations in the electron-doped single-band Hubbard model

There is growing evidence that the hole-doped single-band Hubbard and t–J models do not have a superconducting ground state reflective of the high-temperature cuprate superconductors but instead have striped spin- and charge-ordered ground states. Nevertheless, it is proposed that these models may still provide an effective low-energy model for electron-doped materials. Here we study the finite temperature spin and charge correlations in the electron-doped Hubbard model using quantum Monte Carlo dynamical cluster approximation calculations and contrast their behavior with those found on the hole-doped side of the phase diagram. We find evidence for a charge modulation with both checkerboard and unidirectional components decoupled from any spin-density modulations. These correlations are inconsistent with a weak-coupling description based on Fermi surface nesting, and their doping dependence agrees qualitatively with resonant inelastic x-ray scattering measurements. Our results provide evidence that the single-band Hubbard model describes the electron-doped cuprates.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

The Influence of Long-Range Hopping on Ferromagnetism in the Hubbard Model on the Generalized Shastry-Sutherland Lattice

The projector quantum Monte-Carlo method is used to examine effects of long-range electron hopping on ferromagnetism in the Hubbard model on the generalized Shastry-Sutherland lattice. It is shown that the long-range electron hopping with the exponentially decaying hopping amplitudes t{sub ij}(α)∼e{sup −α|R{sub i}−R{sub j}|} stabilizes the ferromagnetic state for a wide range of electron hopping α, electron interactions U, and electron concentrations n above the half-filled band case n = 1. The critical value of the hopping parameter α{sub c}, below which the ferromagnetic state becomes stable, is calculated numerically and the ground-state phase diagram of the model in the n − α plane is presented for physically the most interesting case of the intermediate Coulomb interactions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Quantum many-body simulations of the two-dimensional Fermi-Hubbard model in ultracold optical lattices

Understanding quantum many-body states of correlated electrons is one main theme in modern condensed-matter physics. Given that the Fermi-Hubbard model, the prototype of correlated electrons, was recently realized in ultracold optical lattices, it is highly desirable to have controlled numerical methodology to provide precise finite-temperature results upon doping to directly compare with experiments. Here, we demonstrate the exponential tensor renormalization group (XTRG) algorithm [Chen et al., Phys. Rev. X 8, 031082 (2018)], complemented by independent determinant quantum Monte Carlo, offers a powerful combination of tools for this purpose. XTRG provides full and accurate access to the density matrix and thus various spin and charge correlations, down to an unprecedented low temperature of a few percent of the tunneling energy. Finally, we observe excellent agreement with ultracold fermion measurements at both half filling and finite doping, including the sign-reversal behavior in spin correlations due to formation of magnetic polarons, and the attractive hole-doublon and repulsive hole-hole pairs that are responsible for the peculiar bunching and antibunching behaviors of the antimoments.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Optical conductivity of the two-dimensional Hubbard model: Vertex corrections, emergent Galilean invariance, and the accuracy of the single-site dynamical mean field approximation

We compute the frequency-dependent conductivity of the two-dimensional square lattice Hubbard model at zero temperature as a function of density to second order in the interaction strength, and compare the results to the predictions of single-site dynamical mean field theory computed at the same order. We find that despite the neglect of vertex corrections, the single-site dynamical mean field approximation produces semiquantitatively accurate results for most carrier concentrations, but fails qualitatively for the nearly empty or nearly filled band cases where the model exhibits an emergent Galilean invariance. The DMFT approximation also becomes qualitatively inaccurate very near half filling if nesting is important.

2-dimensional systems↗
DOE OSTI2018

Lifshitz Transitions In Multi-band Hubbard Models for Topological Superconductivity in Complex Quantum Matter

How the macroscopic quantum coherence can resist to the decoherence attacks of high temperature is a major challenge for the science of the twenty-first century. Superstripes 2017 conference held in Ischia on June 2017 has been focused on the new physics of high-T{sub c} superconductors made of complex quantum matter. Today, the standard model of high-T{sub c} superconductivity which grabs the physics of complex quantum matter is the multi-band Hubbard model where the dome of T{sub c} occurs by driving the chemical potential in the proximity of a topological Lifshitz transition. The multi-gap superconductivity in the T{sub c} dome is driven by exchange interaction between a first condensate in the BEC-BCS crossover which coexists with second BCS condensates. The proximity to Lifshitz transitions in correlated electronic systems gives the ubiquitous arrested phase separation observed in all high-temperature superconductors. Non-Euclidean filamentary hyperbolic geometry is needed for the space description of superstripe textures produced by the coexistence of short-range CDW puddles, hole-poor SDW puddles, and self-organized dopant-rich puddles. A road map to room-temperature superconductors in particular organic compounds made of superlattices of quantum wires driven by Fano resonances with one of the condensates in the BEC-BCS crossover has been proposed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Doped Mott insulators in the triangular-lattice Hubbard model

Here we investigate the evolution of the Mott insulators in the triangular lattice Hubbard Model, as a function of hole doping δ in both the strong and intermediate coupling limits. Using the advanced density matrix renormalization group (DMRG) method, at light hole doping δ ≲ 10%, we find a significant difference between strong and intermediate couplings. Notably, at intermediate coupling an unusual metallic state emerges, with short ranged spin correlations but long ranged spin-chirality order. Moreover, no clear Fermi surface or wave vector is observed, this chiral metal also exhibits staggered loop current, which breaks the translational symmetry. These features disappear on increasing interaction strength or on further doping. At strong coupling, the 120 degree magnetic order of the insulating magnet persists for light doping, and produces hole pockets with a well-defined Fermi surface. On further doping, δ ≈ 10%~20% SDW order and coherent hole Fermi pockets are found at both strong and intermediate couplings. At even higher doping δ ≳ 20%, the SDW order is suppressed and the spin-singlet Cooper pair correlations are simultaneously enhanced. We also briefly comment on the strong particle-hole asymmetry of the model.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Orbital-selective Mott phases of a one-dimensional three-orbital Hubbard model studied using computational techniques

A recently introduced one-dimensional three-orbital Hubbard model displays orbital-selective Mott phases with exotic spin arrangements such as spin block states [J. Rincón et al., Phys. Rev. Lett. 112, 106405 (2014)]. In this paper we show that the constrained-path quantum Monte Carlo (CPQMC) technique can accurately reproduce the phase diagram of this multiorbital one-dimensional model, paving the way to future CPQMC studies in systems with more challenging geometries, such as ladders and planes. The success of this approach relies on using the Hartree-Fock technique to prepare the trial states needed in CPQMC. In addition, we study a simplified version of the model where the pair-hopping term is neglected and the Hund coupling is restricted to its Ising component. The corresponding phase diagrams are shown to be only mildly affected by the absence of these technically difficult-to-implement terms. This is confirmed by additional density matrix renormalization group and determinant quantum Monte Carlo calculations carried out for the same simplified model, with the latter displaying only mild fermion sign problems. Lastly, we conclude that these methods are able to capture quantitatively the rich physics of the several orbital-selective Mott phases (OSMP) displayed by this model, thus enabling computational studies of the OSMP regime in higher dimensions, beyond static or dynamic mean-field approximations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Metal-insulator transition in a random Hubbard model

In this work, we examine the metal-insulator transition in a half-filled Hubbard model of electrons with random and all-to-all hopping and exchange, and an on-site nonrandom repulsion, the Hubbard $\textit{U}$. We argue that recent numerical results of Cha et al. can be understood in terms of a deconfined critical point between a disordered Fermi liquid and an insulating spin glass. We find a deconfined critical point in a previously proposed large $\textit{M}$ theory, which generalizes the SU(2) spin symmetry to SU($\textit{M}$) and obtains exponents for the electron and spin correlators which agree with those of Cha et al. This critical point is expected to have the maximal quantum Lyapunov exponent. We also present a renormalization group analysis, and argue for the presence of an additional metallic spin glass phase at half-filling and small $\textit{U}$.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Benchmark study of the two-dimensional Hubbard model with auxiliary-field quantum Monte Carlo method

Ground-state properties of the Hubbard model on a two-dimensional square lattice are studied by the auxiliary-field quantum Monte Carlo method. Accurate results for energy, double occupancy, effective hopping, magnetization, and momentum distribution are calculated for interaction strengths of U/t from 2 to 8, for a range of densities including half-filling and n = 0.3,0.5,0.6, 0.75, and 0.875. At half-filling, the results are numerically exact. Away from half-filling, the constrained path Monte Carlo method is employed to control the sign problem. Our results are obtained with several advances in the computational algorithm, which are described in this paper in detail. We discuss the advantages of generalized Hartree-Fock trial wave functions and its connection to pairing wave functions, as well as the interplay with different forms of Hubbard-Stratonovich decompositions. We study the use of different twist angle sets when applying the twist averaged boundary conditions. We propose the use of quasirandom sequences, which improves the convergence to the thermodynamic limit over pseudorandom and other sequences. With it and a careful finite size scaling analysis, we are able to obtain accurate values of ground-state properties in the thermodynamic limit. Detailed results for finite-sized systems up to 16 × 16 are also provided for benchmark purposes.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗