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At least 91 records · Page 5
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DOE OSTI2015

Cooling Atomic Gases With Disorder

Cold atomic gases have proven capable of emulating a number of fundamental condensed matter phenomena including Bose-Einstein condensation, the Mott transition, Fulde-Ferrell-Larkin-Ovchinnikov pairing, and the quantum Hall effect. Cooling to a low enough temperature to explore magnetism and exotic superconductivity in lattices of fermionic atoms remains a challenge. Here in this paper, we propose a method to produce a low temperature gas by preparing it in a disordered potential and following a constant entropy trajectory to deliver the gas into a nondisordered state which exhibits these incompletely understood phases. We show, using quantum Monte Carlo simulations, that we can approach the Néel temperature of the three-dimensional Hubbard model for experimentally achievable parameters. Recent experimental estimates suggest the randomness required lies in a regime where atom transport and equilibration are still robust.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2011

Finite-temperature study of bosons in a two-dimensional optical lattice

We use quantum Monte Carlo (QMC) simulations to study the combined effects of harmonic confinement and temperature for bosons in a two-dimensional(2D) optical lattice. The scale-invariant, finite temperature state diagram is presented for the Bose-Hubbard model in terms of experimental parameters - the particle number, confining potential and interaction strength. To distinguish the nature of the spatially separated superfluid, Mott insulator, and normal Bose liquid phases, we examine the local density, compressibility, superfluid density, and Green's function. In the annular superfluid rings, as the width of the ring decreases, the long-range superfluid correlations start to deviate from an equivalent homogeneous 2D system. At zero temperature, the correlation decay is intermediate between one-dimension and two-dimensions, while at a finite temperature, the decay is similar to that in one-dimension at a much lower temperature. The calculations reveal shortcomings of the local density approximation in describing superfluid properties of trapped bosons. We also present the finite-temperature phase diagram for the homogeneous two dimensional Bose-Hubbard model. We compare our state diagram with the results of a recent experiment at NIST on a harmonically trapped 2D lattice [Phys. Rev. Lett. 105, 110401 (2010)], and identify a finite-temperature effect in the experiment.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Material Failure Model and Properties for Puncture Simulations

Sharp tools in a production environment can puncture fragile components. This project analyzes a slender probe as it penetrates a ductile material. Finite element models of probe penetration problems need material models that are accurate through the full range of strain. Elastic properties are frequently derived and are available for most metals with a strong statistical basis. Stress-strain curves including the plastic range are limited and usually stop at the ultimate strength, where void nucleation occurs. Criteria for damage accumulation and rupture are difficult to obtain for many materials. Tests have been performed on coupons of 7075-T651 plate with three probes. The geometry of the coupon and probes are provided, as well as appropriate initial and boundary conditions. The mean energy required for each of the probes to penetrate the coupon is also provided. The objective of this project is to demonstrate three advanced material models for 7075-T651 plate with failure criteria and derive the requisite parameters for each model.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Comparing correlation components and approximations in Hartree–Fock and Kohn–Sham theories via an analytical test case study

The asymmetric Hubbard dimer is a model that allows for explicit expressions of the Hartree–Fock (HF) and Kohn–Sham (KS) states as analytical functions of the external potential, Δv, and of the interaction strength, U. We use this unique circumstance to establish a rigorous comparison between the individual contributions to the correlation energies stemming from the two theories in the {U, Δv} parameter space. Within this analysis of the Hubbard dimer, we observe a change in the sign of the HF kinetic correlation energy, compare the indirect repulsion energies, and derive an expression for the “traditional” correlation energy, i.e., the one that corrects the HF estimate, in a pure site-occupation function theory spirit [Eq. (45)]. Next, we test the performances of the Liu–Burke and the Seidl–Perdew–Levy functionals, which model the correlation energy based on its weak- and strong-interaction limit expansions and can be used for both the traditional and the KS correlation energies. Further, our results show that, in the Hubbard dimer setting, they typically work better for the HF reference, despite having been originally devised for KS. These conclusions are somewhat in line with prior assessments of these functionals on various chemical datasets. However, the Hubbard dimer model allows us to show the extent of the error that may occur in using the strong-interaction ingredient for the KS reference in place of the one for the HF reference, as has been carried out in most of the prior assessments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Effective hopping in holographic Bose and Fermi-Hubbard models

In this paper, we analyze a proposed gravity dual to a SU(N) Bose-Hubbard model, as well as construct a holographic dual of a SU(N) Fermi-Hubbard model from D-branes in string theory. In both cases, the SU(N) is dynamical, i.e. the hopping degrees of freedom are strongly coupled to SU(N) gauge bosons which themselves are strongly interacting. The vacuum expectation value (VEV) of the hopping term (i.e. the hopping energy) is analyzed in the gravity dual as a function of the bulk mass of the field dual to the hopping term, as well as of the coupling constants of the model. The bulk mass controls the anomalous dimension (i.e. the critical exponent) of the hopping term in the SU(N) Bose-Hubbard model. We compare the hopping energy to the corresponding result in a numerical simulation of the ungauged SU(N) Bose-Hubbard model. We find agreement when the hopping parameter is smaller than the other couplings. Our analysis shows that the kinetic energy increases as the bulk mass increases, due to increased contributions from the IR. The holographic Bose-Hubbard model is then compared with the string theory construction of a SU(N) Fermi-Hubbard model. The string theory construction makes it possible to describe fluctuations around a half-filled state in the supergravity limit, which map to O(1) occupation number fluctuations in the Fermi-Hubbard model at half filling. Finally, the VEV of the Bose-Hubbard model is shown to agree with the one of the fermionic Hubbard model with the help of a two-site version of the Jordan-Wigner transformation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2011

Internal Josephson oscillations for distinct momenta Bose-Einstein condensates

The internal Josephson oscillations between an atomic Bose-Einstein condensate (BEC) and a molecular one are studied for atoms in a square optical lattice subjected to a staggered gauge field. The system is described by a Bose-Hubbard model with complex and anisotropic hopping parameters that are different for each species, i.e., atoms and molecules. When the flux per plaquette for each species is small, the system oscillates between two conventional zero-momentum condensates. However, there is a regime of parameters in which Josephson oscillations between a vortex-carrying atomic condensate (finite momentum BEC) and a conventional zero-momentum molecular condensate may be realized. The experimental observation of the oscillations between these qualitatively distinct BEC's is possible with state-of-the-art Ramsey interference techniques.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2011

Ground state and excitations of a Bose gas: From a harmonic trap to a double well

We determine the low-energy properties of a trapped Bose gas split in two by a potential barrier over the whole range of barrier heights and asymmetry between the wells. For either weak or strong coupling between the wells, our two-mode theory yields a two-site Bose-Hubbard Hamiltonian with the tunneling, interaction, and bias parameters calculated simply using an explicit form of two mode functions. When the potential barrier is relatively low, most of the particles occupy the condensate mode and our theory reduces to a two-mode version of the Bogoliubov theory, which gives a satisfactory estimate of the spatial shape and energy of the lowest collective excitation. When the barrier is high, our theory generalizes the standard two-site Bose-Hubbard model into the case of asymmetric modes, and correctly predicts a full separation of the modes in the limit of strong separation of the wells. We provide explicit analytic forms for the number squeezing and coherence as a function of particle number and temperature. We compare our theory to other two-mode theories for bosons in a double well and discuss their validity in different parameter regimes.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

The energy spectrum and the optical absorption spectrum of C{sub 60} fullerene within the Hubbard model

Anticommutator Green’s functions and the energy spectrum of C{sub 60} fullerene are calculated in the approximation of static fluctuations within the Hubbard model. On the basis of this spectrum, an interpretation is proposed for the experimentally observed optical absorption bands of C{sub 60} fullerene. The parameters of C{sub 60} fullerene that characterize it within the Hubbard model are calculated by the optical absorption spectrum.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
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 OSTI2011

Excitation spectra of bosons in optical lattices from the Schwinger-Keldysh calculation

Within the Schwinger-Keldysh formalism we derive a Ginzburg-Landau theory for the Bose-Hubbard model which describes the real-time dynamics of the complex order parameter field. Analyzing the excitations in the vicinity of the quantum phase transition, it turns out that particle-hole dispersions in the Mott phase map continuously onto corresponding amplitude-phase excitations in the superfluid phase, which have been detected recently by Bragg spectroscopy measurements.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Theoretical Study of Mechanical Stability and Physical Properties of Co{sub 2}V{sub 1−x}Zr{sub x}Ga

The mechanical stability and physical properties of Co{sub 2}V{sub 1−x}Zr{sub x}Ga (x = 0, 0.25, 0.50, 0.75, 1) have been predicted by using ab initio calculations based on density functional theory. The exchange-correlation potentials are treated within the generalized gradient approximation-Perdew-Burke and Ernzerhhof (GGA-PBE) and Hubbard coefficient (GGA+U). The investigated minimum lattice parameter of Co{sub 2}VGa is 5.8030 Å, which is in excellent agreement with available experimental and theoretical data and for Co{sub 2}V{sub 1−x}Zr{sub x}Ga (x = 0.25, 0.50, 0.75, 1) are 5.9026, 5.9625, 6.0060 and 6.0021 Å, respectively, which are predicted for the very first time. The total magnetic moments decrease with increasing concentration of x in Co{sub 2}V{sub 1−x}Zr{sub x}Ga, in agreement with the Slater-Pauling rule. Band structure and density of states calculations show that the minority spin channel exhibits band gaps of 0.43, 0.46, 0.52, 0.54 and 1.01 eV for GGA+U scheme around the Fermi level confirming that all the studied composites are half-metallic in nature. In this study, we also studied the elastic constant and it is established that all the materials are mechanically stable and ductile in nature. The Co{sub 2}VGa is stiffer than other materials and all the studied composites have anisotropic behaviour. Moreover, by using a quasi-harmonic Debye model and calculated elastic constant, the Debye temperature and temperature-dependent constant volume heat capacity have been investigated.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2011

Ground-state phase diagram of the repulsive SU(3) Hubbard model in the Gutzwiller approximation

We perform a variational Gutzwiller calculation to study the ground state of the repulsive SU(3) Hubbard model on the Bethe lattice with infinite coordination number. We construct a ground-state phase diagram focusing on phases with a two-sublattice structure and find five relevant phases: (1) a paramagnet, (2) a completely polarized ferromagnet, (3) a two-component antiferromagnet where the third component is depleted, (4) a two-component antiferromagnet with a metallic third component (an ''orbital selective'' Mott insulator), and (5) a density-wave state where two components occupy dominantly one sublattice and the last component the other one. First-order transitions between these phases lead to phase separation. A comparison of the SU(3) Hubbard model to the better-known SU(2) model shows that the effects of doping are completely different in the two cases.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2011

Compressibility and entropy of cold fermions in one-dimensional optical lattices

We calculate several thermodynamic quantities for repulsively interacting one-dimensional fermions. We solve the Hubbard model at both zero and finite temperatures using the Bethe-ansatz method. For arbitrary values of the chemical potential, we calculate the particle number density, the double occupancy, various compressibilities, and the entropy as a function of temperature and interaction. We find that these thermodynamic quantities show a characteristic behavior so that measurements of these quantities can be used as a detection of temperature, the metal-insulator transition, and metallic and insulating phases in the trap environment. Further, we discuss an experimental scheme to extract these thermodynamic quantities from the column density profiles. The entropy and the compressibility of the entire trapped atomic cloud also reveal characteristic features indicating whether insulating and/or metallic phases coexist in the trap.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Electronic transport in VO 2 —Experimentally calibrated Boltzmann transport modeling

Materials that undergo metal-insulator transitions (MITs) are under intense study because the transition is scientifically fascinating and technologically promising for various applications. Among these materials, VO 2 has served as a prototype due to its favorable transition temperature. While the physical underpinnings of the transition have been heavily investigated experimentally and computationally, quantitative modeling of electronic transport in the two phases has yet to be undertaken. In this work, we establish a density-functional-theory (DFT)-based approach to model electronic transport properties in VO 2 in the semiconducting and metallic regimes, focusing on band transport using the Boltzmann transport equations. To do so, we synthesized high quality VO 2 films and measured the transport quantities across the transition, in order to calibrate the free parameters in the model. We find that the experimental calibration of the Hubbard correction term can efficiently and adequately model the metallic and semiconducting phases, allowing for further computational design of MIT materials for desirable transport properties.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Communication: Fragment-based Hamiltonian model of electronic charge-excitation gaps and gap closure

Capturing key electronic properties such as charge excitation gaps within models at or above the atomic scale presents an ongoing challenge to understanding molecular, nanoscale, and condensed phase systems. One strategy is to describe the system in terms of properties of interacting material fragments, but it is unclear how to accomplish this for charge-excitation and charge-transfer phenomena. Hamiltonian models such as the Hubbard model provide formal frameworks for analyzing gap properties but are couched purely in terms of states of electrons, rather than the states of the fragments at the scale of interest. The recently introduced Fragment Hamiltonian (FH) model uses fragments in different charge states as its building blocks, enabling a uniform, quantum-mechanical treatment that captures the charge-excitation gap. These gaps are preserved in terms of inter-fragment charge-transfer hopping integrals T and on-fragment parameters U{sup (FH)}. The FH model generalizes the standard Hubbard model (a single intra-band hopping integral t and on-site repulsion U) from quantum states for electrons to quantum states for fragments. We demonstrate that even for simple two-fragment and multi-fragment systems, gap closure is enabled once T exceeds the threshold set by U{sup (FH)}, thus providing new insight into the nature of metal-insulator transitions. This result is in contrast to the standard Hubbard model for 1d rings, for which Lieb and Wu proved that gap closure was impossible, regardless of the choices for t and U.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2023

Pair density wave in the doped three-band Hubbard model on two-leg square cylinders

A pair density wave (PDW) is a superconducting (SC) state with a spatially modulated order parameter. Although much is known about the properties of the PDW state, its realization in microscopic models with divergent susceptibility has been challenging. Here, in this work, we report a density-matrix renormalization group study of a three-band Hubbard model (also known as the Emery model) for cuprates on long two-leg square cylinders. Upon light doping, we find that the ground state of the system is consistent with that of a PDW state with mutually commensurate and power-law SC, charge (CDW), and spin (SDW) density wave correlations. The SC correlations are dominant between neighboring Cu sites with d-wave pairing symmetry. Interestingly, we find that the near-neighbor interactions, especially the near-neighbor attractive V pd interaction between neighboring Cu and oxygen sites, can notably enhance the SC correlations while simultaneously suppressing the CDW correlations. For a modestly strong attractive V pd , the SC correlations become quasi-long-ranged with a divergent PDW susceptibility.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Stripe order from the perspective of the Hubbard model

A microscopic understanding of the strongly correlated physics of the cuprates must account for the translational and rotational symmetry breaking that is present across all cuprate families, commonly in the form of stripes. Here we investigate emergence of stripes in the Hubbard model, a minimal model believed to be relevant to the cuprate superconductors, using determinant quantum Monte Carlo (DQMC) simulations at finite temperatures and density matrix renormalization group (DMRG) ground state calculations. By varying temperature, doping, and model parameters, we characterize the extent of stripes throughout the phase diagram of the Hubbard model. Our results show that including the often neglected next-nearest-neighbor hopping leads to the absence of spin incommensurability upon electron-doping and nearly half-filled stripes upon hole-doping. The similarities of these findings to experimental results on both electron and hole-doped cuprate families support a unified description across a large portion of the cuprate phase diagram.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Calibrating transition-metal energy levels and oxygen bands in first-principles calculations: Accurate prediction of redox potentials and charge transfer in lithium transition-metal oxides

Transition-metal (TM) oxides play an increasingly important role in technology today, including applications such as catalysis, solar energy harvesting, and energy storage. In many of these applications, the details of their electronic structure near the Fermi level are critically important for their properties. We propose a first-principles–based computational methodology for the accurate prediction of oxygen charge transfer in TM oxides and lithium TM (Li-TM) oxides. To obtain accurate electronic structures, the Heyd-Scuseria-Ernzerhof (HSE06) hybrid functional is adopted, and the amount of exact Hartree-Fock exchange (mixing parameter) is adjusted to reproduce reference band gaps. We show that the HSE06 functional with optimal mixing parameter yields not only improved electronic densities of states, but also better energetics (Li-intercalation voltages) for LiCoO 2 and LiNiO 2 as compared to the generalized gradient approximation (GGA), Hubbard U corrected GGA (GGA + U), and standard HSE06. We find that the optimal mixing parameters for TM oxides are system specific and correlate with the covalency (ionicity) of the TM species. The strong covalent (ionic) nature of TM-O bonding leads to lower (higher) optimal mixing parameters. We find that optimized HSE06 functionals predict stronger hybridization of the Co 3d and O 2p orbitals as compared to GGA, resulting in a greater contribution from oxygen states to charge compensation upon delithiation in LiCoO 2 . We also find that the band gaps of Li-TM oxides increase linearly with the mixing parameter, enabling the straightforward determination of optimal mixing parameters based on GGA (α = 0.0) and HSE06 (α = 0.25) calculations. Our results also show that G 0 W 0 @ GGA + U band gaps of TM oxides ( M O , M = Mn , Co , Ni ) and LiCoO 2 agree well with experimental references, suggesting that G 0 W 0 calculations can be used as a reference for the calibration of the mixing parameter in cases when no experimental band gap has been reported.

36 MATERIALS SCIENCE↗