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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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Long-Range Resonant Charge Transport through Open-Shell Donor–Acceptor Macromolecules

A grand challenge in molecular electronics is the development of molecular materials that can facilitate efficient longrange charge transport. Research spanning more than two decades has been fueled by the prospects of creating a new generation of miniaturized electronic technologies based on molecules whose synthetic tunability offers tailored electronic properties and functions unattainable with conventional electronic materials. However, current design paradigms produce molecules that exhibit off-resonant transport under low bias, which limits the conductance of molecular materials to unsatisfactorily low levels several orders of magnitude below the conductance quantum 1 G 0 and often results in an exponential decay in conductance with length. Here, we demonstrate a chemically robust, air-stable, and highly tunable molecular wire platform comprised of open-shell donor−acceptor macromolecules that exhibit remarkably high conductance close to 1 G 0 over a length surpassing 20 nm under low bias, with no discernible decay with length. Single-molecule transport measurements and ab initio calculations show that the ultralong-range resonant transport arises from extended π-conjugation, a narrow bandgap, and diradical character, which synergistically enables excellent alignment of frontier molecular orbitals with the electrode Fermi energy. The implementation of this long-sought-after transport regime within molecular materials offers new opportunities for the integration of manifold properties within emerging nanoelectronic technologies.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Coexisting kagome and heavy fermion flat bands in YbCr 6 Ge 6

Flat bands, electronic states with nearly dispersionless energy-momentum structure, provide fertile ground for unconventional quantum phases. Recent observations of flat bands at the Fermi level in kagome metals open the possibility of unifying topology and correlation-driven heavy-fermion physics. Here we show that topology and heavy-fermion correlations coexist in the layered kagome metal YbCr 6 Ge 6 . At high temperatures, an intrinsic kagome flat band—arising from frustrated hopping on the kagome lattice—dominates the Fermi level. Upon cooling, localized Yb 4f-states hybridize with the topological kagome flat bands, transforming this state into momentum-independent Kondo resonance states across the entire Brillouin zone. Topological analysis of the hybridization gaps reveals filling-tunable weak and strong topological Kondo-insulating regimes, and identifies a topological Dirac–Kondo semimetal. Taken together, these results identify YbCr 6 Ge 6 as a prototype of a topological heavy-fermion system and a platform where geometric frustration, strong correlations, and topology converge, with broad implications for correlated quantum matter.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Coupled Hubbard ladders at weak coupling: Pairing and spin excitations

The Hubbard model provides a simple framework in which one can study how certain aspects of the electronic structure of strongly interacting systems can be tuned to optimize the superconducting pairing correlations and how these changes affect the mechanisms giving rise to them. Here we use a weak-coupling random phase approximation to study a two-dimensional Hubbard model with a unidirectional modulation of the hopping amplitudes as the system evolves from the uniform square lattice to an array of weakly coupled two-leg ladders. We find that the pairing correlations retain their dominant d x 2 - y 2- wavelike structure and that they are significantly enhanced for a slightly modulated lattice. This enhancement is traced backed to an increase in the strength of the spin-fluctuation pairing interaction due to favorable Fermi surface nesting in the modulated system. We then use a random-phase approximation BCS framework to examine the evolution of the neutron resonance in the superconducting state. We find that it changes only weakly for moderate modulations, but breaks up into two distinct resonances at incommensurate wave vectors in the limit of weakly coupled ladders.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Terahertz Landau level spectroscopy of Dirac fermions in millimeter-scale twisted bilayer graphene

Exotic electronic physics including correlated insulating states and fractional Chern insulators have been observed in twisted bilayer graphene in a magnetic field when the Fermi velocity vanishes; however, a question remains as to the stability of these states, which is controlled by the gap to the first excited state. Free-space terahertz magneto-optics can directly probe the gap to charge excitations, which bounds the stability of electronic states, but this measurement has thus far been inaccessible due to the micron size of twisted bilayer graphene samples, while the wavelength of terahertz light is up to 1 mm. Here we leverage advances in fabrication to create twisted bilayer graphene samples over 5×5 mm in size with a uniform twist angle and study the magnetic field dependence of the cyclotron resonance by a complex Faraday rotation experiment in 𝑝-doped large angle twisted bilayer graphene. These measurements directly probe charge excitations in inter-Landau level transitions and determine the Fermi velocity as a function of twist angle.

Mead, Benjamin [University of Pennsylvania]↗
DOE OSTI2025

Terahertz Landau level spectroscopy of Dirac fermions in millimeter-scale twisted bilayer graphene

Exotic electronic physics including correlated insulating states and fractional Chern insulators have been observed in twisted bilayer graphene in a magnetic field when the Fermi velocity vanishes, however a question remains as to the stability of these states which is controlled by the gap to the first excited state. Free-space terahertz magneto-optics can directly probe the gap to charge excitations which bounds the stability of electronic states, but this measurement has thus-far been inaccessible due to the micron size of twisted bilayer graphene samples, while the wavelength of terahertz light is up to a millimeter. Here we leverage advances in fabrication to create twisted bilayer graphene samples over 5 mm x 5 mm in size with a uniform twist angle and study the magnetic field dependence of the cyclotron resonance by a complex Faraday rotation experiment in p-doped large angle twisted bilayer graphene. These measurements directly probe charge excitations in inter-Landau level transitions and determine the Fermi velocity as a function of twist angle.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Hourglass-type bulk Ni 3 d band and Ce 4 f Kondo resonance states in the potential topological Kondo semimetal CeNiSn via angle-resolved photoemission spectroscopy

The electronic structure of CeNiSn, which is a potential topological Kondo insulator and a Dirac nodal-loop semimetal, has been investigated by employing temperature (T) dependent angle-resolved photoemission spectroscopy (ARPES). The Fermi surfaces (FSs) and the band structures of CeNiSn for three orthogonal crystallographic planes are measured, in which both the very dispersive bands and the flat bands are observed, having mainly the Ni 3d character and the Ce 4f character, respectively. The measured FSs and ARPES bands agree reasonably well with the density functional theory (DFT) calculations. The Fermi-edge (E F ) photon energy (hν) map along k b (=k (010) ) shows that the metallic E F -crossing states on the (010) surface have the three-dimensional character, suggesting that the observed E F -crossing metallic states do not correspond to the topological surface states of the two-dimensional character. On the other hand, albeit weak, the features of the hourglass-type bulk band crossings are observed along SXS, with the energies and the slopes being similar to those predicted by the DFT calculations, supporting the Dirac semimetallic nature of CeNiSn. In T-dependent ARPES, the Ce 4f Kondo resonance states are clearly revealed at low T, which become much suppressed above ~80 K. This feature is consistent with the Kondo temperature of CeNiSn, estimated from its ρ(T) data. This work demonstrates the importance of the coherent Kondo states in determining the topological properties of CeNiSn.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Plasmonically assisted channels of photoemission from metals

We analyze recently measured nonlinear photoemission spectra from Ag surfaces that reveal resonances whose energies do not scale with the applied photon energy but stay pinned to multiples of bulk plasmon energy $\hbar$ω p above the Fermi level. To elucidate these unexpected and peculiar features we investigate the spectra of plasmons generated in a solid by the optically pumped electronic polarization and their effect on photoemission. By combining quadratic response formalism for calculations of photoemission yield, a nonperturbative approach to inelastic electron scattering, and first-principles calculations for the electronic structure, we demonstrate the dependence of probability amplitude for single- and multiplasmon excitations on the basic parameters characterizing the photon pulse and the system. The resulting multiexcitation spectrum evolves towards a truncated plasmonic coherent state. Analogous concept is extrapolated to interpret plasmon generation by multiphoton excited electronic polarization. Based on this we elaborate a scenario that the thus created real plasmons act as supplementary frequency-locked pump field for non-Einsteinian plasmonically assisted channels of photoemission from metals. The established paradigm enables assignment and assessment of the observed linear $\hbar$ω p and nonlinear 2$\hbar$ω p electron yields from Ag. Such effects may be exploited for selective filtering of optical energy conversion in electronic systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Controlling 4 f antiferromagnetic dynamics via itinerant electronic susceptibility

Optical manipulation of magnetism holds promise for future ultrafast spintronics, especially with lanthanides and their huge, localized 4 f magnetic moments. These moments interact indirectly by spin polarizing the conduction electrons (the Ruderman-Kittel-Kasuya-Yosida exchange interaction), influenced by interatomic orbital overlap, and the conduction electron's susceptibility around the Fermi level. Here, we study this influence in a series of 4 f antiferromagnets, Gd T 2 Si 2 ( T = Co, Rh, Ir), using ultrafast resonant x-ray diffraction. We observe a twofold increase in the ultrafast intersublattice angular momentum transfer rate between the materials, originating from modifications in the conduction electron susceptibility, as confirmed by first-principles calculations. Published by the American Physical Society 2024

36 MATERIALS SCIENCE↗
DOE OSTI2021

Many-Body Exciton and Intervalley Correlations in Heavily Electron-Doped WSe 2 Monolayers

We shoe that in monolayer transition-metal dichalcogenide semiconductors, many-body correlations can manifest in optical spectra when electron-hole pairs (excitons) are photoexcited into a 2D Fermi sea of mobile carriers. At low carrier densities, the formation of charged excitons (X ± ) is well documented. However, in WSe 2 monolayers, an additional absorption resonance, often called X -' , emerges at high electron density. Its origin is not understood. Here, we investigate the X -' state via polarized absorption spectroscopy of gated WSe 2 monolayers in magnetic fields to 60T. Field-induced filling and emptying of the lowest optically active Landau level in the K ' valley causes repeated quenching of the corresponding optical absorption. Surprisingly, these quenchings are accompanied by absorption changes to higher Landau levels in both K ' and K valleys, which are unoccupied. These results cannot be reconciled within a single-particle picture, and demonstrate the many-body nature and intervalley correlations of the X -' quasiparticle state.

2D materials↗
DOE OSTI2023

Electronic density of states of a U ( 1 ) quantum spin liquid with spinon Fermi surface. II. Zeeman magnetic field effects

The Zeeman effect lowers the energy of electrons with spin states which are antiparallel to the applied magnetic field but lifts that of spin parallel states. In quantum spin liquids where the spin and charge degrees of freedom are fractionalized, an anomalous Zeeman response may be expected. In the case of spin liquids with a spinon Fermi surface, the threshold energy to excite an electronic state is found to exhibit no Zeeman shift. This is specific to the spinon Fermi surface case. In contrast, other gapped spin liquids are expected to exhibit the standard Zeeman shift at the band edge even though they also exhibit spin-charge fractionalization. Further, when gauge-field fluctuations are included, we find that the Zeeman shift of the electronic states gets affected by the gauge field induced binding. In the electronic density of states spectra, weak gauge binding induces band-edge resonance peaks which exhibit the Zeeman shift in the same direction as that in the standard Zeeman effect, but the shift is reduced as the binding potential increases. With further increase in the binding potential, the resonance becomes true in-gap bound states and eventually the Zeeman shift direction reverses so it is opposite to the standard Zeeman effect. We propose that one can perform spin-polarized scanning tunneling microscope measurements as a test of the spinon Fermi sea ground state in quantum spin liquid candidate materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Giant resonances in topological spin Hall effect due to electron-skyrmion scattering in two-dimensional Rashba spin-orbit ferromagnets

Here we study a topological spin Hall effect where conduction electrons are scattered by Néel-type skyrmions in two-dimensional Rashba spin-orbit ferromagnets. We find the resonance structures in direct and Hall electric conductivities. The resonances strongly depend on the skyrmion size, the Rashba spin-orbit coupling vector value, and the relative direction between magnetization and Rashba vectors. The antiparallel arrangement of the Rashba spin-orbit coupling vector with respect to the magnetization determines the resonance structure and increases the direct conductivity by about two orders of magnitude. For the parallel arrangement the electric conductivities decrease by one to three orders of magnitude and the Hall conductivity changes the sign. The Rashba spin-orbit coupling also modifies electron bands depending on the ratio ε R /J, where ε R is Rashba energy and J is an exchange integral between conduction and localized electrons. If ε R /J ≤ 1, each energy band has the single minimum while for ε R /J > 1 the lower band has the “Mexican-hat” shape with the maximum at k = 0. We focus on the dependencies of direct and Hall electric conductivities on Fermi energy, ε F , skyrmion sizes, and Rashba spin-orbit coupling constant values and its relative direction with the magnetization. Analyzing both types of the energy bands, in general, we find two types of resonances: at the minimum of the upper band and behaviors, we employ the scattering pattern analysis. The resonance dependencies on skyrmion sizes and Rashba, a spin-orbit coupling contestant, can be qualitatively explained in terms of the Ramsauer-Townsend scattering of the upper band electrons by the skyrmion quantum well. The resonance properties can be used in spin transistors. To discover the resonances it is necessary to know the specific range of the parameters. At some values of the parameters the electric conductivity changes by about two orders of magnitude in the narrow range of ε F (< 0.01 eV). To detect the resonances it is also important to identify the relative direction of the Rashba spin-orbit coupling vector with respect to the magnetization.

36 MATERIALS SCIENCE↗
DOE OSTI2025

A new database website for nuclear level densities

We introduce a new open-access, web-based database (http://nld.ascsn.net), Current Archive of Nuclear Density of Levels (CANDL), that hosts experimental nuclear level density (NLD) datasets from a variety of techniques and energy ranges. Built using the Dash framework in Python, the database is designed to be interactive and user-friendly, allowing researchers to search, visualize, fit, and export NLD data with minimal effort. This resource includes data extracted from evaporation spectra, Oslo method variants, and other experimental techniques that cover excitation energies beyond the neutron resonance region. The database supports on-the-fly fitting with two widely-used phenomenological models—the Constant Temperature (CT) model and the Back-Shifted Fermi Gas (BSFG) model—selected for their simplicity and computational efficiency. Future versions aim to include additional datasets and model types, as well as easy-to-use interfaces to data science techniques. Here, this platform offers a vital tool for the nuclear physics, astrophysics, medicine, and reactor design communities.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2026

Octet scalars shaping LHC distributions in 4-jet final states

We study properties of a hypothetical scalar particle, Θ, which is a color octet and an electroweak singlet. At hadron colliders, Θ is pair produced through its QCD coupling to gluons, so that its mass determines the cross section. It decays at tree level into $q\bar{q}$ through dimension-5 operators, and at one loop into gluons. Thus, the main LHC signature of Θ is a pair of dijets of equal invariant mass. The CMS search in this channel shows a 3.6σ excess over the QCD background for a dijet mass M jj ≈ 0.95 TeV, which can be due to Θ : its production cross section (65 fb for a real scalar) and the acceptance of the CMS event selection applied to pp → ΘΘ → ($q\bar{q}$) ($q\bar{q}$) yield a rate consistent with the excess. Furthermore, the shape of the dσ/dM jj signal is in agreement with the CMS result. Given the data-driven background fit performed by CMS, we find that a complex scalar (whose production rate is twice as large) fits better the data than a real scalar. Besides the pair of dijets, testable LHC signals include a trijet-dijet topology, a $t\bar{t}$ pair plus a dijet resonance, as well as final states involving a Higgs, W or Z boson plus jets.

Dobrescu, Bogdan A. [Fermi National Accelerator La↗
DOE OSTI2022

Evolution of the cyclotron mass with doping in La 2–x Sr x CuO 4

The recent observation of cyclotron resonance in optimally doped La 2–x Sr x CuO 4 using time-domain THz spectroscopy in high magnetic field has given new possibilities for the study of cuprate superconductors. One can measure the cyclotron mass in the more disordered cuprates possessing short scattering times, therefore expanding the study to materials and dopings in which quantum oscillations have not been observed. In this paper we present the measurement of the carrier mass of the hole-doped cuprate La 2–x Sr x CuO 4 across a range of dopings spanning from the slightly underdoped (p=0.13) to highly overdoped (p=0.26), near the termination of the superconducting dome. These results reveal a systematic increase of m c with doping, up to values greater than 13 times the bare electron mass. This is in contrast with the masses extracted from the heat capacity, which show a peak near the pseudogap critical point p* and/or Lifshitz transition. The cyclotron frequency is linear in field up to 31 T for all dopings, giving no evidence for field-induced Fermi surface reconstructions. The cyclotron mass is found to be positive for all dopings, but with a magnitude systematically below the heat-capacity mass for under and optimally doped samples, while exceeding it for overdoped samples. Among other aspects, these results are surprising as photoemission reveals a Lifshitz transition in the middle of our doping range and the sign of the cyclotron mass determined from a finite-frequency resonance is, in conventional theories, a topological quantity only sensitive to whether or not the Fermi surface is closed around holes or electrons. We see no sign of a divergence of the mass near p* nor near the Lifshitz transition, showing that any singularity, if it exists, is not strong enough to affect the cyclotron mass.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Doping Dependence of 2-Spinon Excitations in the Doped 1D Cuprate Ba 2 ⁢CuO 3+δ

Recent photoemission experiments on the quasi-one-dimensional Ba-based cuprates suggest that doped holes experience an attractive potential not captured using the simple Hubbard model. This observation has garnered significant attention due to its potential relevance to Cooper pair formation in high-T c cuprate superconductors. To scrutinize this assertion, we examined signatures of such an attractive potential in doped 1D cuprates Ba 2 ⁢CuO 3+δ by measuring the dispersion of the 2-spinon excitations using Cu L 3 -edge resonant inelastic x-ray scattering (RIXS). Upon doping, the 2-spinon excitations appear to weaken, with a shift of the minimal position corresponding to the nesting vector of the Fermi points, q F . Notably, we find that the energy scale of the 2-spinons near the Brillouin zone boundary is substantially softened compared to that predicted by the Hubbard model in one dimension. Finally, such a discrepancy implies missing ingredients, which lends support for the presence of an additional attractive potential between holes.

1-dimensional spin chains↗
DOE OSTI2025

Signatures of enhanced superconducting properties in niobium cavities

Superconducting radio-frequency (SRF) niobium cavities are critical for modern particle accelerators, as well as for advancing superconducting quantum systems and enabling ultrasensitive searches for new physics. In this work, we report a systematic observation of an anomalous frequency dip in Nb cavities, which occurs at temperatures just below the critical temperature (𝑇𝑐 ), indicative of enhanced superconducting properties at 𝑇 ≪ 𝑇 𝑐 . The magnitude of this dip is strongly correlated with the rf surface resistance, impurity distribution near the surface, and 𝑇𝑐 . Additionally, we report measurements of the coherence peak in the ac conductivity of two Nb SRF cavities processed using distinct methods. By comparing recent theories developed to model this experimental data, we show that the frequency-dip feature, larger coherence peak height, and reduction in the temperature-dependent surface resistance with rf current occur at minimal but finite levels of disorder.

43 PARTICLE ACCELERATORS↗
DOE OSTI2022

Global perspectives of the bulk electronic structure of URu 2 Si 2 from angle-resolved photoemission

Previous high-resolution angle-resolved photoemission (ARPES) studies of URu 2 Si 2 have characterized the temperature-dependent behavior of narrow-band states close to the Fermi level ( E F ) at low photon energies near the zone center, with an emphasis on electronic reconstruction due to Brillouin zone folding. A substantial challenge to a proper description is that these states interact with other hole-band states that are generally absent from bulk-sensitive soft x-ray ARPES measurements. Here we provide a more global k -space context for the presence of such states and their relation to the bulk Fermi surface (FS) topology using synchrotron-based wide-angle and photon energy-dependent ARPES mapping of the electronic structure using photon energies intermediate between the low-energy regime and the high-energy soft x-ray regime. Small-spot spatial dependence, f -resonant photoemission, Si 2 p core-levels, x-ray polarization, surface-dosing modification, and theoretical surface slab calculations are employed to assist identification of bulk versus surface state character of the E F -crossing bands and their relation to specific U- or Si-terminations of the cleaved surface. The bulk FS topology is critically compared to density functional theory (DFT) and to dynamical mean field theory calculations. In addition to clarifying some aspects of the previously measured high symmetry Γ, Z and X points, incommensurate 0.6 a * nested Fermi-edge states located along Z – N – Z are found to be distinctly different from the DFT FS prediction. The temperature evolution of these states above T HO , combined with a more detailed theoretical investigation of this region, suggests a key role of the N -point in the hidden order transition.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Using photoelectron spectroscopy to measure resonant inelastic X-ray scattering: a computational investigation

Resonant inelastic X-ray scattering (RIXS) has become an important scientific tool. Nonetheless, conventional high-resolution (few hundred meV or less) RIXS measurements, especially in the soft X-ray range, require low-throughput grating spectrometers, which limits measurement accuracy. Here, the performance of a different method for measuring RIXS, i.e. photoelectron spectrometry for analysis of X-rays (PAX), is computationally investigated. This method transforms the X-ray measurement problem of RIXS to an electron measurement problem, enabling use of high-throughput, compact electron spectrometers. X-rays to be measured are incident on a converter material and the energy distribution of the resultant photoelectrons, the PAX spectrum, is measured with an electron spectrometer. A deconvolution algorithm for analysis of such PAX data is proposed. It is shown that the deconvolution algorithm works well on data recorded with ~0.5 eV resolution. Additional simulations show the potential of PAX for estimation of RIXS features with smaller widths. For simulations using the 3d levels of Ag as a converter material, and with 10 5 simulated detected electrons, it is estimated that features with a few hundred meV width can be accurately estimated in a model RIXS spectrum. For simulations using a sharp Fermi edge to encode RIXS spectra, it is estimated that one can accurately distinguish 100 meV FWHM peaks separated by 45 meV with 10 5 simulated detected electrons that were photoemitted from within 0.4 eV of the Fermi level.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗