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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 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
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 OSTI2022

Path integral Monte Carlo approach to the structural properties and collective excitations of liquid $$^3{\text {He}}$$ without fixed nodes

Abstract Due to its nature as a strongly correlated quantum liquid, ultracold helium is characterized by the nontrivial interplay of different physical effects. Bosonic $$^4{\text {He}}$$ 4 He exhibits superfluidity and Bose-Einstein condensation. Its physical properties have been accurately determined on the basis of ab initio path integral Monte Carlo (PIMC) simulations. In contrast, the corresponding theoretical description of fermionic $$^3{\text {He}}$$ 3 He is severely hampered by the notorious fermion sign problem, and previous PIMC results have been derived by introducing the uncontrolled fixed-node approximation. In this work, we present extensive new PIMC simulations of normal liquid $$^3{\text {He}}$$ 3 He without any nodal constraints. This allows us to to unambiguously quantify the impact of Fermi statistics and to study the effects of temperature on different physical properties like the static structure factor $$S({\mathbf {q}})$$ S ( q ) , the momentum distribution $$n({\mathbf {q}})$$ n ( q ) , and the static density response function $$\chi ({\mathbf {q}})$$ χ ( q ) . In addition, the dynamic structure factor $$S({\mathbf {q}},\omega )$$ S ( q , ω ) is rigorously reconstructed from imaginary-time PIMC data. From simulations of $$^3{\text {He}}$$ 3 He , we derived the familiar phonon–maxon–roton dispersion function that is well-known for $$^4{\text {He}}$$ 4 He and has been reported previously for two-dimensional $$^3{\text {He}}$$ 3 He films (Nature 483:576–579 (2012)). The comparison of our new results for both $$S({\mathbf {q}})$$ S ( q ) and $$S({\mathbf {q}},\omega )$$ S ( q , ω ) with neutron scattering measurements reveals an excellent agreement between theory and experiment.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Floquet topological systems with flat bands: Edge modes, Berry curvature, and orbital magnetization

Results are presented for Floquet systems in two spatial dimensions where the Floquet driving breaks an effective time reversal symmetry. The driving protocol also induces flat bands that correspond to anomalous Floquet phases where the Chern number is zero and yet chiral edge modes exist. Analytic expressions for the edge modes, Berry curvature, and the orbital magnetization are derived for the flat bands. Results are also presented for the static Haldane model for parameters when the bands are flat. Floquet driving of the same model is shown to give rise to Chern insulators as well as anomalous Floquet phases. As a result, the orbital magnetization for these different topological phases are presented and are found to be enhanced at half filling by the broken particle-hole symmetry of the Haldane model.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Electron spin coherence on a solid neon surface

We report a single electron floating on the surface of a condensed noble-gas liquid or solid can act as a spin qubit with ultralong coherence time, thanks to the extraordinary purity of such systems. Previous studies suggest that the electron spin coherence time on a superfluid helium (He) surface can exceed 100 s. In this paper, we present theoretical studies of the electron spin coherence on a solid neon (Ne) surface, motivated by our recent experimental realization of single-electron charge qubit on solid Ne. The major spin decoherence mechanisms investigated include the fluctuating Ne diamagnetic susceptibility due to thermal phonons, the fluctuating thermal current in normal metal electrodes, and the quasi-statically fluctuating nuclear spins of the 21 Ne ensemble. We find that at a typical experimental temperature about 10 mK in a fully superconducting device, the electron spin decoherence is dominated by the third mechanism via electron–nuclear spin–spin interaction. For natural Ne with 2700 ppm abundance of 21 Ne, the estimated inhomogeneous dephasing time ${T}_{2}^{*}$ is around 0.16 ms, already better than most semiconductor quantum-dot spin qubits. For commercially available, isotopically purified Ne with 1 ppm of 21 Ne, ${T}_{2}^{*}$ can be 0.43 s. Under the application of Hahn echoes, the coherence time T 2 can be improved to 30 ms for natural Ne and 81 s for purified Ne. Therefore, the single-electron spin qubits on solid Ne can serve as promising new spin qubits.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Dynamical vertex approximation for many-electron systems with spontaneously broken SU(2) symmetry

We generalize the formalism of the dynamical vertex approximation (DΓA)—a diagrammatic extension of the dynamical mean-field theory (DMFT)—to treat magnetically ordered phases. To this aim, we start by concisely illustrating the many-electron formalism for performing ladder resummations of Feynman diagrams in systems with broken SU(2) symmetry associated to ferromagnetic (FM) or antiferromagnetic (AF) order. We then analyze the algorithmic simplifications introduced by taking the local approximation of the two-particle irreducible vertex functions in the Bethe-Salpeter equations, which defines the ladder implementation of DΓA for magnetic systems. The relation of this assumption with the DMFT limit of large coordination-number/high dimensions is explicitly discussed. As a last step, we derive the expression for the ladder DΓA self-energy in the FM- and AF-ordered phases of the Hubbard model. The physics emerging in the AF-ordered case is explicitly illustrated by means of approximated calculations based on a static mean-field input for DΓA equations. The results obtained capture fundamental aspects of both metallic and insulating ground states of two-dimensional antiferromagnets, providing a reliable compass for future, more extensive applications of our approach. Furthermore, possible routes to further develop diagrammatic-based treatments of magnetic phases in correlated electron systems are briefly outlined in the Conclusions.

2-dimensional systems↗
DOE OSTI2023

Phonon softening and slowing-down of charge density wave fluctuations in BaNi 2 As 2

BaNi 2 As 2 is a nonmagnetic analog of the iron pnictide superconductors, and exhibits an incommensurate charge density wave (IC-CDW) and a sizable elastoresistance. Here, in this Letter, phonons in BaNi 2 As 2 associated with the IC-CDW and uniform in-plane lattice distortions are investigated using high-resolution inelastic x-ray scattering. The in-plane transverse acoustic phonons reveal no softening at temperatures where the elastoresistance increases strongly, indicating the latter to be electronically driven. Systematic phonon measurements suggest the IC-CDW occurs in two stages upon cooling: Underdamped phonons first soften to zero energy well above the IC-CDW ordering temperature, then the resulting quasielastic IC-CDW fluctuations gradually slow down and coalesce into the static IC-CDW order. A possible origin for our observations is the IC-CDW in BaNi 2 As 2 being uniaxial, which provides an additional Ising degree of freedom favorable for disordered IC-CDW modulations, and accounts for the elastoresistance through a weak coupling to the lattice.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS2001

The Sensitivity of West African Squall Line Water Budgets to Land Cover

This study used a two-dimensional coupled land/atmosphere (cloud-resolving) model to investigate the influence of land cover on the water budgets of squall lines in the Sahel. Study simulations used the same initial sounding and one of three different land covers, a sparsely vegetated semi-desert, a grassy savanna, and a dense evergreen broadleaf forest. All simulations began at midnight and ran for 24 hours to capture a full diurnal cycle. In the morning, the latent heat flux, boundary layer mixing ratio, and moist static energy in the boundary layer exhibited notable variations among the three land covers. The broadleaf forest had the highest latent heat flux, the shallowest, moistest, slowest growing boundary layer, and significantly more moist static energy per unit area than the savanna and semi-desert. Although all simulations produced squall lines by early afternoon, the broadleaf forest had the most intense, longest-lived squall lines with 29% more rainfall than the savanna and 37% more than the semi-desert. The sensitivity of the results to vegetation density, initial sounding humidity, and grid resolution was also assessed. There were greater differences in rainfall among land cover types than among simulations of the same land cover with varying amounts of vegetation. Small changes in humidity were equivalent in effect to large changes in land cover, producing large changes in the condensate and rainfall. Decreasing the humidity had a greater effect on rainfall volume than increasing the humidity. Reducing the grid resolution from 1.5 km to 0.5 km decreased the temperature and humidity of the cold pools and increased the rain volume.

Mohr, Karen I.↗
DOE OSTI2020

Effects of Intercalating Molecules on the Polymer Properties of DNA

Atomic force microscopy (AFM) enables determination of physical properties from single DNA molecules. Insertion of aromatic molecules into the structure of DNA results in morphological changes. However, the accompanying changes to elastic properties due to this insertion are not fully understood. AFM was used to examine the morphological effects of intercalator binding and report changes in the elastic properties of intrinsically straight DNA molecules. The persistence length and polymer extension were characterized in the presence of three intercalating molecules: ethidium bromide and the less well studied chloroquine and acridine. It was found that all three intercalators significantly increased the bending persistence length. In addition, an analysis of the normal bending modes of the static molecules corroborated these results. Furthermore, this approach of measuring binding effects of intercalators on DNA physical properties using a model system of intrinsically straight DNA is applicable to other DNA binding ligands and other modes of DNA interaction.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Orbital Inverse Faraday and Cotton-Mouton Effects in Hall Fluids

We report two light-induced orbital magnetization effects in quantum Hall (QH) fluids, stemming from their transverse response. The first is a purely transverse contribution to the inverse Faraday effect (IFE), where circularly polarized light induces a dc magnetization by stirring the charged fluid. This contribution dominates the IFE in the QH regime. The second is the orbital inverse Cotton-Mouton effect (ICME), in which linearly polarized light generates a dc magnetization. Since the applied field in the ICME does not break time-reversal symmetry, the induced magnetization directly probes the chiral orbital response of the fluid at the driving frequency. We estimate that the resulting magnetization lies in the range of 0.5–10 Bohr magnetons per charge carrier in materials such as graphene and transition-metal dichalcogenides (TMDs) in the QH regime. Finally, we show that the induced magnetization is accompanied by a local correction to the static particle density, enabling optical quantum printing of density profiles into the QH fluid.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Correlations between electronic order and structural distortions and their ultrafast dynamics in the single-layer manganite P r 0.5 C a 1.5 Mn O 4

Time-resolved x-ray diffraction experiments on the half-doped single-layered manganite Pr 0.5 Ca 1.5 Mn O 4 are used to monitor the ultrafast photoinduced dynamics of the structural distortion associated with the charge and orbital ordering (CO/OO). As in the nonlayered three-dimensional counterpart, the ordered phase melts in less than 100 fs after 800-nm photoexcitation and subsequently partially recovers due to thermal equilibration of electronic and vibrational systems. Photoexciting Pr 0.5 Ca 1.5 Mn O 4 below the transition temperature of a second structural phase transition that occurs around 146 K (deep inside the CO/OO phase) releases this structural transition, but progresses on a much slower timescale. Finally, this additional reduction of crystal symmetry, which we ascribe to a further tilt of the oxygen octahedra, can thus be considered to be only weakly coupled to CO/OO. Furthermore, static hard-x-ray and resonant soft-x-ray diffraction at the Mn L 2,3 edges experiments identify correlations between structural distortions and electronic order in thermal equilibrium.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Electron-phonon coupling in the charge density wave state of CsV 3 Sb 5

Metallic materials with kagome lattice structure are interesting because their electronic structures can host flat bands, Dirac cones, and van Hove singularities, resulting in strong electron correlations, nontrivial band topology, charge density wave (CDW), and unconventional superconductivity. Recently, kagome lattice compounds AV 3 Sb 5 (A=K, Rb, Cs) are found to have intertwined CDW order and superconductivity. The origin of the CDW has been suggested to arise from Fermi-surface instabilities of van Hove singularity (saddle point) near the M points with weak electron-phonon coupling. In this work, we use neutron scattering experiments to demonstrate that the CDW order in CsV 3 Sb 5 is associated with static lattice distortion and a sudden hardening of the $B_{3u}$ longitudinal optical phonon mode at the Brillouin zone boundary, thus establishing that the wave vector dependent electron-phonon coupling must also play an important role in the CDW order of AV 3 Sb 5 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Reconfigurable perovskite nickelate electronics for artificial intelligence

Reconfigurable devices offer the ability to program electronic circuits on demand. Here, in this work, we demonstrated on-demand creation of artificial neurons, synapses, and memory capacitors in post-fabricated perovskite NdNiO 3 devices that can be simply reconfigured for a specific purpose by single-shot electric pulses. The sensitivity of electronic properties of perovskite nickelates to the local distribution of hydrogen ions enabled these results. With experimental data from our memory capacitors, simulation results of a reservoir computing framework showed excellent performance for tasks such as digit recognition and classification of electrocardiogram heartbeat activity. Using our reconfigurable artificial neurons and synapses, simulated dynamic networks outperformed static networks for incremental learning scenarios. The ability to fashion the building blocks of brain-inspired computers on demand opens up new directions in adaptive networks.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Metal–insulator transition in composition-tuned nickel oxide films

Abstract Thin films of the solid solution Nd 1 − x La x NiO 3 are grown in order to study the expected 0 K phase transitions at a specific composition. We experimentally map out the structural, electronic and magnetic properties as a function of x and a discontinuous, possibly first order, insulator–metal transition is observed at low temperature when x = 0.2. Raman spectroscopy and scanning transmission electron microscopy show that this is not associated with a correspondingly discontinuous global structural change. On the other hand, results from density functional theory (DFT) and combined DFT and dynamical mean field theory calculations produce a 0 K first order transition at around this composition. We further estimate the temperature-dependence of the transition from thermodynamic considerations and find that a discontinuous insulator–metal transition can be reproduced theoretically and implies a narrow insulator–metal phase coexistence with x . Finally, muon spin rotation ( µ SR) measurements suggest that there are non-static magnetic moments in the system that may be understood in the context of the first order nature of the 0 K transition and its associated phase coexistence regime.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Comparison of atomized mass and crater volume in laser ablation

The extent and dynamics of laser ablation are typically studied using crater imaging or by invoking the relationship between atomic emission and the mass removed. The former is a static view of a dynamic process and requires the accumulation of multiple shots in one location. The latter is complex and not absolute without calibration of the optical system with a standard of spectral radiance. We measure the mass of the atomized plume by laser atomic-absorption spectroscopy at 2 µs without external mass calibration; mass uncertainty in laser-ablation atomic absorption spectroscopy (LA-AAS) results from uncertainties in line area fitting, tabulated oscillator strengths, and partition functions as well as a <10% underrepresentation of the mass due to treating the plasma as a single thermodynamic equilibrium. The LA-AAS-measured mass pertains to the atoms in the probed charge states and does not include condensed or molecular species. The ablation efficiency at 300 mbar of helium varies significantly between the two focusing conditions used. A comparison of crater-derived masses and LA-AAS masses suggests that more defocused ablation may result in significant redeposition of material in the crater, distorting the conclusions from drilling studies and crater imaging. More focused ablation conditions result in crater-derived masses that exceed those measured with LA-AAS and suggest melt expulsion or phase explosion.

Merten, Jonathan [Arkansas State University, Jones↗
NASA NTRS2017

Elastomeric Thermal Insulation Design Considerations in Long, Aluminized Solid Rocket Motors

An all-new sounding rocket was designed at NASA's Marshall Space Flight Center that featured an aft finocyl, aluminized solid propellant grain and silica-filled ethylene-propylene-diene monomer (SFEPDM) internal insulation. Upon the initial static firing of the first of this new design, the solid rocket motor (SRM) case failed thermally just upstream of the aft closure early in the burn time. Subsequent fluid modeling indicated that the high-velocity combustion-product jets emanating from the fin-slots in the propellant grain were likely inducing a strongly swirling flow, thus substantially increasing the severity of the convective environment on the exposed portion of the SFEPDM insulation in this region. The aft portion of the fin-slots in another of the motors were filled with propellant to eliminate the possibility of both direct jet impingement on the exposed SFEPDM and the appearance of strongly swirling flow in the aft region of the motor. When static-fired, this motor's case still failed in the same axial location, and, though somewhat later than for the first static firing, still in less than 1/3rd of the desired burn duration. These results indicate that the extreme material decomposition rates of the SFEPDM in this application are not due to gas-phase convection or shear but rather to interactions with burning aluminum or alumina slag. Further comparisons with between SFEPDM performance in this design and that in other hot-fire tests provide insight into the mechanisms of SFEPDM decomposition in SRM aft domes that can guide the upcoming redesign effort, as well as other future SRM designs. These data also highlight the current limitations of modeling elastomeric insulators solely with diffusion-controlled, gas-phase thermochemistry in SRM regions with significant viscous shear and/or condense-phase impingement or flow.

Martin, Heath T.↗
DOE OSTI2020

Doping-dependent phonon anomaly and charge-order phenomena in the HgBa 2 CuO 4 + δ and HgBa 2 CaCu 2 O 6 + δ superconductors

Using resonant x-ray diffraction and Raman spectroscopy, we study charge correlations and lattice dynamics in two model cuprates, HgBa 2 CuO 4 + δ and HgBa 2 CaCu 2 O 6 + δ . We observe a maximum of the characteristic charge order temperature around the same hole concentration (p ≈ 0.09) in both compounds, and concomitant pronounced anomalies in the lattice dynamics that involve the motion of atoms in and/or adjacent to the CuO 2 layers. These anomalies are already present at room temperature, and therefore precede the formation of the static charge correlations, and we attribute them to an instability of the CuO 2 layers. Our finding implies that the charge order in the cuprates is an emergent phenomenon, driven by a fundamental variation in both lattice and electronic properties as a function of doping.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Valence and magnetism in EuPd 3 S 4 and (Y, La) x Eu 1-x Pd 3 S 4

151 Eu Mössbauer spectroscopy shows that yttrium substitution in mixed-valent EuPd 3 S 4 drives the initial 50:50 mix of Eu 3+ and E 2+ towards pure Eu 2+ , whereas lanthanum substitution has the opposite effect, but only for substitution levels above 50%. Here, we find that total valence electron count and chemical pressure effects cannot account for the observed behavior; however, conserving the cell volume provides a consistent description of the changes in the Eu 2+ :Eu 3+ ratio. Remarkably, lanthanum substitution also leads to a clear transition from static mixed-valent behavior at lower temperatures to dynamic mixed-valent behavior at higher temperatures, with the onset temperature monotonically increasing with Eu content and extrapolating to a value of ~ 340 K for the pure EuPd 3 S 4 compound. Magnetic order persists at least as far as x=0.875 in both series, despite the drastic reduction in the amount of moment-carrying Eu 2+ ions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Layer-Dependent Magnetism and Spin Fluctuations in Atomically Thin van der Waals Magnet CrPS 4

van der Waals (vdW) magnets, an emerging family of two-dimensional (2D) materials, have received tremendous attention due to their rich fundamental physics and significant potential for cutting-edge technological applications. In contrast to the conventional bulk counterparts, vdW magnets exhibit significant tunability of local material properties, such as stacking engineered interlayer coupling and layer-number dependent magnetic and electronic interactions, which promise to deliver previously unavailable merits to develop multifunctional microelectronic devices. As a further ingredient of this emerging topic, here we report nanoscale quantum sensing and imaging of atomically thin vdW magnet chromium thiophosphate CrPS 4 , revealing its characteristic layer-dependent 2D static magnetism and dynamic spin fluctuations. We also show a large tunneling magnetoresistance in CrPS 4 -based spin filter vdW heterostructures. Here, the excellent material stability, robust strategy against environmental degradation, in combination with tailored magnetic properties highlight the potential of CrPS 4 in developing state-of-the-art 2D spintronic devices for next-generation information technologies.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗