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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 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Competing phases of interacting electrons on triangular lattices in moiré heterostructures

We study the quantum many-body instabilities of interacting electrons with SU(2) × SU(2) symmetry in spin and orbital degrees of freedom on the triangular lattice near van-Hove filling. Our work is motivated by effective models for the flat bands in hexagonal moiré heterostructures like twisted bilayer boron nitride and trilayer graphene-boron nitride systems. We consider an extended Hubbard model including onsite Hubbard and Hund's couplings, as well as nearest-neighbor exchange interactions, and analyze the different ordering tendencies with the help of an unbiased functional renormalization group approach. We find three classes of instabilities controlled by the filling and bare interactions. For a nested Fermi surface at van-Hove filling, Hund-like couplings induce a weak instability towards spin or orbital density wave phases. An SU(4) exchange interaction moves the system towards a Chern insulator, which is robust with respect to perturbations from Hund-like interactions or deviations from perfect nesting. Further, in an extended range of fillings and interactions, we find topological d ± id and (spin-singlet)-(orbital-singlet) f -wave superconductivity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Finite range and upper branch effects on itinerant ferromagnetism in repulsive Fermi gases: Bethe–Goldstone ladder resummation approach

We investigate the ferromagnetic transition in repulsive Fermi gases at zero temperature with upper branch and effective range effects. Based on a general effective Lagrangian that reproduces precisely the two-body s-wave scattering phase shift, we obtain a nonperturbative expression of the energy density as a function of the polarization by using the Bethe–Goldstone ladder resummation. For hard sphere potential, the predicted critical gas parameter k{sub F}a=0.816 and the spin susceptibility agree well with the results from fixed-node diffusion Monte Carlo calculations. In general, positive and negative effective ranges have opposite effects on the critical gas parameter k{sub F}a: While a positive effective range reduces the critical gas parameter, a negative effective range increases it. For attractive potential or Feshbach resonance model, the many-body upper branch exhibits an energy maximum at k{sub F}a=α with α=1.34 from the Bethe–Goldstone ladder resummation, which is qualitatively consistent with experimental results. The many-body T-matrix has a positive-energy pole for k{sub F}a>α and it becomes impossible to distinguish the bound state and the scattering state. These positive-energy bound states become occupied and therefore the upper branch reaches an energy maximum at k{sub F}a=α. In the zero range limit, there exists a narrow window (0.86<k{sub F}a<1.56) for the ferromagnetic phase. At sufficiently large negative effective range, the ferromagnetic phase disappears. On the other hand, the appearance of positive-energy bound state resonantly enhances the two-body decay rate around k{sub F}a=α and may prevent the study of equilibrium phases and ferromagnetism of the upper branch Fermi gas. - Highlights: • Nonperturbative interaction energy is obtained within the Bethe–Goldstone ladder resummation approach. • Positive and negative effective ranges have opposite effects on the critical gas parameter. • The upper branch Fermi gas exhibits an energy maximum and reentrant ferromagnetic transition. • The ferromagnetic phase disappears for large and negative effective ranges.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2011

Itinerant ferromagnetism in ultracold Fermi gases

Itinerant ferromagnetism in cold Fermi gases with repulsive interactions is studied applying the Jastrow-Slater approximation generalized to finite polarization and temperature. For two components at zero temperature, a second-order transition is found at ak{sub F}{approx_equal}0.90 compatible with results of quantum-Monte-Carlo (QMC) calculations. Thermodynamic functions and observables, such as the compressibility and spin susceptibility and the resulting fluctuations in number and spin, are calculated. For trapped gases, the resulting cloud radii and kinetic energies are calculated and compared to recent experiments. Spin-polarized systems are recommended for effective separation of large ferromagnetic domains. Collective modes are predicted and tricritical points are calculated for multicomponent systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Coulomb Electron Interaction between an Adsorbate and Substrate: a Model of a Surface Dimer

The Coulomb interaction in the adsorption (adsorbate—substrate) system is reduced to a short-range repulsion between electrons of the adsorbed particle and atom of the substrate, which form a surface dimer. It is shown that allowance for this interaction leads to increased charge transfer between components of the dimer and decreased charge transfer between the dimer and metal substrate, which is caused by variation of the Fermi level in the adsorption system.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2012

Entropy excess in strongly correlated Fermi systems near a quantum critical point

A system of interacting, identical fermions described by standard Landau Fermi-liquid (FL) theory can experience a rearrangement of its Fermi surface if the correlations grow sufficiently strong, as occurs at a quantum critical point where the effective mass diverges. As yet, this phenomenon defies full understanding, but salient aspects of the non-Fermi-liquid (NFL) behavior observed beyond the quantum critical point are still accessible within the general framework of the Landau quasiparticle picture. Self-consistent solutions of the coupled Landau equations for the quasiparticle momentum distribution n(p) and quasiparticle energy spectrum {epsilon}(p) are shown to exist in two distinct classes, depending on coupling strength and on whether the quasiparticle interaction is regular or singular at zero momentum transfer. One class of solutions maintains the idempotency condition n{sup 2}(p)=n(p) of standard FL theory at zero temperature T while adding pockets to the Fermi surface. The other solutions are characterized by a swelling of the Fermi surface and a flattening of the spectrum {epsilon}(p) over a range of momenta in which the quasiparticle occupancies lie between 0 and 1 even at T=0. The latter, non-idempotent solution is revealed by analysis of a Poincare mapping associated with the fundamental Landau equation connecting n(p) and {epsilon}(p) and validated by solution of a variational condition that yields the symmetry-preserving ground state. Significantly, this extraordinary solution carries the burden of a large temperature-dependent excess entropy down to very low temperatures, threatening violation of the Nernst Theorem. It is argued that certain low-temperature phase transitions, notably those involving Cooper-pair formation, offer effective mechanisms for shedding the entropy excess. Available measurements in heavy-fermion compounds provide concrete support for such a scenario. - Highlights: Black-Right-Pointing-Pointer Extension of Landau quasiparticle theory to strongly correlated Fermi systems. Black-Right-Pointing-Pointer Analysis of associated topological phase transitions at a quantum critical point. Black-Right-Pointing-Pointer Fermi surface rearrangement featuring hole pockets or emergence of flat bands. Black-Right-Pointing-Pointer Shedding of flat-band excess entropy via pairing transition at very low temperature.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Two-component atomic Fermi superfluid with spin-orbital coupling in thin-spherical-shell geometry

We present a theory of two-component atomic Fermi superfluid with tunable pairing interaction in a thin spherical shell subject to spin-orbit coupling (SOC). By incorporating SOC into the Fermi superfluid in the BCS-Bose Einstein condensation (BEC) crossover, we obtain the energy spectrum and equations of state. While the order parameter and chemical potential are suppressed by SOC on the BCS side, the former remains positive but the latter may be pushed to negative values by SOC.Meanwhile, the compressibility exhibits kinks as the pairing interaction or SOC varies, indicating singular behavior of higher derivatives of the free energy despite the presence of the superfluid order parameter. The minimum of the energy dispersion indicates a decoupling of the energy gap from the order parameter, and the compressibility kinks occur when the energy gap approaches 0. We found the particle-hole mixing in the Fermi superfluid essential for the compressibility kinks since a Fermi gas with the same SOC but no pairing interaction only exhibits complicated dispersions but no singular behavior. Therefore, our results show that a combination of superfluid, SOC, and geometry can lead to interesting phenomena. Here, we also discuss possible experimental realizations and implications.

Fermi gases↗
DOE OSTI2022

Eu 5 Al 3 Sb 6 : Al 4 Tetrahedra Embedded in a Rock-Salt-Like Structure

The new Eu 5 Al 3 Sb 6 phase has been successfully synthesized as a pure phase through Sn flux methods yielding large, high-quality crystals. This structure type features disordered Al clusters that appear in the form of dual tetrahedra. It crystallizes in the monoclinic C2/m space group exhibiting a rock-salt-like Eu–Sb framework with [Al 4 ] tetrahedra replacing some of the cationic Eu atoms (space group: C2/m, a = 8.151(1) Å, b = 14.181(2) Å, c = 8.145(1) Å, β = 109.577(2)°). The structure models the [Al 4 ] as dual tetrahedra with the Al atom sites 37.5% occupied along with Eu present on the central site at 8% occupancy and the remainder of the site being vacant. The presence of the [Al 4 ] cluster is further supported by HRTEM. Electronic structure calculations show that this material is a semimetal with observed band crossings close to the Fermi level. Strong Al–Sb antibonding interactions were found from COHP calculations close to the Fermi level and provide the rationale for the deficiency of the Al cluster. Mössbauer spectroscopy on Eu-151 and Sb-121 provides oxidation states of 2+ and 3– along with the local environment. Magnetic susceptibility measurements can be described well with a Curie–Weiss law where an effective moment of 7.80 μB/mol Eu is obtained, consistent with Eu 2+ , and show canted antiferromagnetic behavior below 10 K. Temperature dependent resistivity shows a Kondo-like low-temperature upturn caused by enhanced scattering of the itinerant electrons with the 4f orbitals of Eu.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Interaction-enhanced nesting in spin-fermion and Fermi-Hubbard models

The spin-fermion (SF) model postulates that the dominant coupling between low-energy fermions in near critical metals is mediated by collective spin fluctuations (paramagnons) peaked at the Néel wave vector, Q N , connecting hot spots on opposite sides of the Fermi surface. It has been argued that strong correlations at hot spots lead to a Fermi surface deformation (FSD) featuring flat regions and increased nesting. This conjecture was confirmed in the perturbative self-consistent calculations when the paramagnon propagator dependence on momentum deviation from Q N is given by χ − 1 ∝ | Δ q | . Using diagrammatic Monte Carlo (diagMC) technique we show that such a dependence holds only at temperatures orders of magnitude smaller than any other energy scale in the problem, indicating that a different mechanism may be at play. Instead, we find that a χ − 1 ∝ | Δ q | 2 dependence yields a robust finite- T scenario for achieving FSD. To link phenomenological and microscopic descriptions, we applied the connected determinant diagMC method to the ( t − t ′ ) Hubbard model and found that at large U / t > 5.5 before the formation of electron and hole pockets (i) the FSD defined as a maximum of the spectral function is not very pronounced; instead, it is the lines of zeros of the renormalized dispersion relation that deforms toward nesting, and (ii) the static spin susceptibility is well described by χ − 1 ∝ | Δ q | 2 . Flat FS regions yield a nontrivial scenario for realizing a non-Fermi liquid state. Published by the American Physical Society 2024

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Conjugate Fermi holes and its manifestation in He-like systems

The structure of genuine and conjugate Fermi holes in two-electron atomic systems, namely He and He-like atomic ions, has been studied relying on accurate full configuration interaction wave functions. The standard Fermi hole exists in the vicinity of region in the two-electron coordinate space satisfying the well-known condition, r{sub 1} = r{sub 2}, while the conjugate Fermi hole exists in the vicinity of region close to this genuine Fermi hole but satisfying r{sub 1} ≠ r{sub 2} instead of r{sub 1} = r{sub 2}. Existence of these holes has shown to give an insightful interpretation of the origin of the first Hund rule and of the anomalously strong angular correlation manifested in the series of the singlet-triplet pair of singly-excited states of the aforementioned systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2011

p-Wave Cold Collisions in an Optical Lattice Clock

We study ultracold collisions in fermionic ytterbium by precisely measuring the energy shifts they impart on the atoms' internal clock states. Exploiting Fermi statistics, we uncover p-wave collisions, in both weakly and strongly interacting regimes. With the higher density afforded by two-dimensional lattice confinement, we demonstrate that strong interactions can lead to a novel suppression of this collision shift. In addition to reducing the systematic errors of lattice clocks, this work has application to quantum information and quantum simulation with alkaline-earth atoms.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Modeling High-Energy Gamma-Rays from the Fermi Bubbles

In 2010, the Fermi Bubbles were discovered at the galactic center of the Milky Way. These giant gamma-ray structures, extending 55° in galactic latitude and 20°-30° in galactic longitude, were not predicted. We wish to develop a model for the gamma-ray emission of the Fermi Bubbles. To do so, we assume that second order Fermi acceleration is responsible for the high-energy emission of the bubbles. Second order Fermi acceleration requires charged particles and irregular magnetic fields{ both of which are present in the disk of the Milky Way galaxy. By solving the steady-state case of the transport equation, I compute the proton spectrum due to second order Fermi acceleration. I compare the analytical solutions of the proton spectrum to a numerical solution. I find that the numerical solution to the transport equation converges to the analytical solution in all cases. The gamma-ray spectrum due to proton-proton interaction is compared to Fermi Bubble data (from Ackermann et al. 2014), and I find that second order Fermi acceleration is a good fit for the gamma-ray spectrum of the Fermi Bubbles at low energies with an injection source term of S = 1.5 × 10 -10 GeV -1 cm -3 yr -1 . I find that a non-steady-state solution to the gamma-ray spectrum with an injection source term of S = 2 × 10 -10 GeV -1 cm -3 yr -1 matches the bubble data at high energies.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

Quantum Monte Carlo calculation of {delta}C in the superallowed beta decay of 10C

We perform an ab initio quantum Monte Carlo calculation of the isospin-symmetry-breaking correction δC to the superallowed β decay of ¹⁰C. Using both phenomenological and chiral nuclear interactions, we evaluate the Fermi matrix element and quantify its deviation from the canonical √2 value. The resulting δC values lie in the range ≈ 0.15–0.25% and are consistent, within sizable uncertainties (approximately 34%–65% relative), across Hamiltonians, indicating no statistically significant dependence on the choice of nuclear interaction. The extracted values of Vud are also found to be compatible with current determinations within these uncertainties.

Piarulli, M↗
DOE OSTI2020

Precise Experimental Test of the Luttinger Theorem and Particle-Hole Symmetry for a Strongly Correlated Fermionic System

A fundamental concept in physics is the Fermi surface, the constant-energy surface in momentum space encompassing all the occupied quantum states at absolute zero temperature. In 1960, Luttinger postulated that the area enclosed by the Fermi surface should remain unaffected even when electron-electron interaction is turned on, so long as the interaction does not cause a phase transition. Understanding what determines the Fermi surface size is a crucial and yet unsolved problem in strongly interacting systems such as high-$T_c$ superconductors. Here we present a precise test of the Luttinger theorem for a two-dimensional Fermi liquid system where the exotic quasiparticles themselves emerge from the strong interaction, namely, for the Fermi sea of composite fermions (CFs). Via direct, geometric resonance measurements of the CFs’ Fermi wave vector down to very low electron densities, we show that the Luttinger theorem is obeyed over a significant range of interaction strengths, in the sense that the Fermi sea area is determined by the density of the minority carriers in the lowest Landau level. Our data in this work also address the ongoing debates on whether or not CFs obey particle-hole symmetry, and if they are Dirac particles. We find that particle-hole symmetry is obeyed, but the measured Fermi sea area differs quantitatively from that predicted by the Dirac model for CFs.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Effect of boundary conditions on fluctuations of the Bose condensate of interacting atoms

For a gas of trapped interacting atoms forming a Bose condensate, we demonstrate a possibility of a significant influence of the boundary conditions on the statistics of the number of particles in the fundamental mode of the system. The analysis is carried out in the Bogoliubov – Popov low-temperature approximation for model homogeneous cubic traps with periodic or combined periodic and zero boundary conditions. It is shown that the effect of the boundary conditions does not weaken even in the region of parameters corresponding to the relatively strong interaction in the Thomas – Fermi asymptotic case, and does not disappear when proceeding to the thermodynamic limit. (paper)

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2011

Density functional of a two-dimensional gas of dipolar atoms: Thomas-Fermi-Dirac treatment

We derive the density functional for the ground-state energy of a two-dimensional, spin-polarized gas of neutral fermionic atoms with magnetic-dipole interaction, in the Thomas-Fermi-Dirac approximation. For many atoms in a harmonic trap, we give analytical solutions for the single-particle spatial density and the ground-state energy, in dependence on the interaction strength, and we discuss the weak-interaction limit that is relevant for experiments. We then lift the restriction of full spin polarization and account for a time-independent inhomogeneous external magnetic field. The field strength necessary to ensure full spin polarization is derived.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2019

Quantum parity Hall effect in Bernal-stacked trilayer graphene

The quantum Hall effect has recently been generalized from transport of conserved charges to include transport of other approximately conserved-state variables, including spin and valley, via spin- or valley-polarized boundary states with different chiralities. In this paper, we report a class of quantum Hall effect in Bernal- or ABA-stacked trilayer graphene (TLG), the quantum parity Hall (QPH) effect, in which boundary channels are distinguished by even or odd parity under the system’s mirror reflection symmetry. At the charge neutrality point, the longitudinal conductance σ x x is first quantized to 4 e 2 / h at a small perpendicular magnetic field B ⊥ , establishing the presence of four edge channels. As B ⊥ increases, σ x x first decreases to 2 e 2 / h , indicating spin-polarized counterpropagating edge states, and then, to approximately zero. These behaviors arise from level crossings between even- and odd-parity bulk Landau levels driven by exchange interactions with the underlying Fermi sea, which favor an ordinary insulator ground state in the strong B ⊥ limit and a spin-polarized state at intermediate fields. The transitions between spin-polarized and -unpolarized states can be tuned by varying Zeeman energy. Our findings demonstrate a topological phase that is protected by a gate-controllable symmetry and sensitive to Coulomb interactions.

2D materials↗
DOE OSTI2019

Importance of self-interaction-error removal in density functional calculations on water cluster anions

Accurate description of the excess charge in water cluster anions is challenging for standard semi-local and (global) hybrid density functional approximations (DFAs). Using the recent unitary invariant implementation of the Perdew–Zunger self-interaction correction (SIC) method using Fermi-Löwdin orbitals, we assess the effect of self-interaction error on the vertical detachment energies of water cluster anions with the local spin density approximation (LSDA), Perdew–Burke–Ernzerhof (PBE) generalized gradient approximation, and the strongly constrained and appropriately normed (SCAN) meta-GGA functionals. Our results show that for the relative energies of isomers with respect to reference CCSD(T) values, the uncorrected SCAN functional has the smallest deviation of 21 meV, better than that for the MP2 method. The performance of SIC-SCAN is comparable to that of MP2 and is better than SIC-LSDA and SIC-PBE, but it reverses the ordering of the two lowest isomers for water hexamer anions. Removing self interaction error (SIE) corrects the tendency of LSDA, PBE, and SCAN to over-bind the extra electron. The vertical detachment energies (VDEs) of water cluster anions, obtained from the total energy differences of corresponding anion and neutral clusters, are significantly improved by removing self-interaction and are better than the hybrid B3LYP functional, but fall short of MP2 accuracy. Removing SIE results in substantial improvement in the position of the eigenvalue of the extra electron. The negative of the highest occupied eigenvalue after SIC provides an excellent approximation to the VDE, especially for SIC-PBE where the mean absolute error with respect to CCSD(T) is only 17 meV, the best among all approximations compared in this work.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Expansion of a Superfluid Fermi Gas Monolayer

A monolayer of superfluid Fermi gas can be prepared within an optical dipole trap using the tight confinement along the chosen direction. In this case, Cooper pairs occupy the lowest state corresponding to the motion in the trapping potential. After switching off the trapping potential, the initially two-dimensional gas expands to the three-dimensional space. In the case of unitary s-wave interactions, the dynamics of Fermi gas expansion is treated in the framework of appropriately modified Gross–Pitaevskii equation. It is found that the superfluid gas expands significantly faster than the normal gas, in contrast to the situation characteristic of the initially three-dimensional gas. The available experimental data [P. Dyke et al., Phys. Rev. A 93, 011603 (2016)] are close to the predictions of the model under study.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗