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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 1,765 records · Page 98
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Topological Singularity Induced Chiral Kohn Anomaly in a Weyl Semimetal

The electron-phonon interaction (EPI) is instrumental in a wide variety of phenomena in solid-state physics, such as electrical resistivity in metals, carrier mobility, optical transition, and polaron effects in semiconductors, lifetime of hot carriers, transition temperature in BCS superconductors, and even spin relaxation in diamond nitrogen-vacancy centers for quantum information processing. However, due to the weak EPI strength, most phenomena have focused on electronic properties rather than on phonon properties. One prominent exception is the Kohn anomaly, where phonon softening can emerge when the phonon wave vector nests the Fermi surface of metals. In this paper, we report a new class of Kohn anomaly in a topological Weyl semimetal (WSM), predicted by field-theoretical calculations, and experimentally observed through inelastic x-ray and neutron scattering on WSM tantalum phosphide. Compared to the conventional Kohn anomaly, the Fermi surface in a WSM exhibits multiple topological singularities of Weyl nodes, leading to a distinct nesting condition with chiral selection, a power-law divergence, and non-negligible dynamical effects. Our work brings the concept of the Kohn anomaly into WSMs and sheds light on elucidating the EPI mechanism in emergent topological materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Enhanced Electron-Phonon Coupling for Charge-Density-Wave Formation in La 1.8-$x$ Eu 0.2 Sr $x$ CuO 4+$δ$

Charge density wave (CDW) correlations are prevalent in all copper-oxide superconductors. While CDWs in conventional metals are driven by coupling between lattice vibrations and electrons, the role of the electron-phonon coupling (EPC) in cuprate CDWs is strongly debated. Using Cu L 3 edge resonant inelastic x-ray scattering, we study the CDW and Cu-O bond-stretching phonons in the stripe-ordered cuprate La 1.8-x Eu 0.2 Sr x CuO 4+δ . In this work, we investigate the interplay between charge order and EPC as a function of doping and temperature and find that the EPC is enhanced in a narrow momentum region around the CDW ordering vector. By detuning the incident photon energy from the absorption resonance, we extract an EPC matrix element at the CDW ordering vector of M ≃ 0.36 eV , which decreases to M ≃ 0.30 eV at high temperature in the absence of the CDW. Our results suggest a feedback mechanism in which the CDW enhances the EPC which, in turn, further stabilizes the CDW.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

The spectrum of density fluctuations of noble gases probed by THz neutron and x-ray spectroscopy

Approximately 50 years of inelastic scattering studies of noble gases are reviewed to illustrate the main advances achieved in the understanding of the THz dynamics of simple systems. The gradual departure of the spectral shape from the hydrodynamic regime is discussed with an emphasis on the phenomenology of fast (sub- ps ) relaxation processes. This review shows that relaxation phenomena in noble gases have an essentially collisional origin, which is also revealed by the parallelism between their characteristic timescale and the interatomic collision time. In addition, recent THz spectroscopy results on noble gases at extreme thermodynamic conditions are discussed to illustrate the need for a revision of our current understanding of the supercritical phase.

36 MATERIALS SCIENCE↗
DOE OSTI2018

High-Pressure Geophysical Properties of Fcc Phase FeH X

Face centered cubic (fcc) FeHX was synthesized at pressures of 18-68 GPa and temperatures exceeding 1,500 K. Thermally quenched samples were evaluated using synchrotron X-ray diffraction (XRD) and nuclear resonant inelastic X-ray scattering (NRIXS) to determine sample composition and sound velocities to 82 GPa. To aid in the interpretation of nonideal (X≠1) stoichiometries, two equations of state for fcc FeH X were developed, combining an empirical equation of state for iron with two distinct synthetic compression curves for interstitial hydrogen. Matching the density deficit of the Earth's core using these equations of state requires 0.8-1.1 wt % hydrogen at the core-mantle boundary and 0.2-0.3 wt % hydrogen at the interface of the inner and outer cores. Furthermore, a comparison of Preliminary Reference Earth Model (PREM) to a Birch's law extrapolation of our experimental results suggests that an iron alloy containing approximate to 0.8-1.3 wt % hydrogen could reproduce both the density and compressional velocity (V P ) of the Earth's outer core.

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

Electronically Nonadiabatic Structural Transformations Promoted by Electron Beams

The use of scanning transmission electron microscopes to manipulate substitutional defects in graphene has recently been demonstrated and modeled using ground state molecular dynamics, but the role of electronic excitations induced through inelastic electron scattering in promoting these transformations has so-far remained unexplored. In this work, probed are the effects of electronic excitation on the structural dynamics of graphene quantum dots of differing edge morphologies that are substitutionally doped with silicon or phosphorous. The ground and excited state potential energy barriers for pyramidal inversion of these nonplanar doped species are evaluated using time-dependent density functional theory. Optically bright excited states in which the barrier is decreased are identified in the low energy region of the electronic spectrum, suggesting that photoexcitation can modulate the reactivity of defects in graphene under electron beam irradiation. Coupling matrix elements between these inversion-favoring excited states and the ground state and time-domain simulations of the material's response to a point charge impulse indicate that focusing an electron beam near the defect can also lead to population of these states, implying that beam electrons incident on a defect can both excite the material to an inversion-favoring state and transfer momentum to the defect to initiate the inversion.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Role of Magnetic Defects in Tuning Ground States of Magnetic Topological Insulators

Abstract Magnetic defects play an important, but poorly understood, role in magnetic topological insulators (TIs). For example, topological surface transport and bulk magnetic properties are controlled by magnetic defects in Bi 2 Se 3 ‐based dilute ferromagnetic (FM) TIs and MnBi 2 Te 4 (MBT)‐based antiferromagnetic (AFM) TIs. Despite its nascent ferromagnetism, the inelastic neutron scattering data show that a fraction of the Mn defects in Sb 2 Te 3 form strong AFM dimer singlets within a quintuple block. The AFM superexchange coupling occurs via Mn–Te–Mn linear bonds and is identical to the AFM coupling between antisite defects and the FM Mn layer in MBT, establishing common interactions in the two materials classes. It is also found that the FM correlations in (Sb 1− x Mn x ) 2 Te 3 are likely driven by magnetic defects in adjacent quintuple blocks across the van der Waals gap. In addition to providing answers to long‐standing questions about the evolution of FM order in dilute TI, these results also show that the evolution of global magnetic order from AFM to FM in Sb‐substituted MBT is controlled by defect engineering of the intrablock and interblock coupling.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Universal Stripe Symmetry of Short-Range Charge Density Waves in Cuprate Superconductors

The omnipresence of charge density waves (CDWs) across almost all cuprate families underpins a common organizing principle. However, a longstanding debate of whether its spatial symmetry is stripe or checkerboard remains unresolved. While CDWs in lanthanum- and yttrium-based cuprates possess a stripe symmetry, distinguishing these two scenarios is challenging for the short-range CDW in bismuth-based cuprates. Here, high-resolution resonant inelastic x-ray scattering is employed to uncover the spatial symmetry of the CDW in Bi 2 Sr 2-x La x CuO 6 + δ . Across a wide range of doping and temperature, anisotropic CDW peaks with elliptical shapes are found in reciprocal space. Based on Fourier transform analysis of real-space models, the results are interpreted as evidence of unidirectional charge stripes, hosted by mutually 90°-rotated anisotropic domains. This work paves the way for a unified symmetry and microscopic description of CDW order in cuprates.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Imaging Photonic Resonances within an All‐Dielectric Metasurface via Photoelectron Emission Microscopy

Dielectric metasurfaces, through volume‐type photonic resonances, enable precise control of light‐matter interactions for applications including imaging, holography, and sensing. The application space of dielectric metasurfaces has extended from infrared to visible wavelengths by incorporating high refractive index materials, such as titanium dioxide (TiO 2 ). Understanding the fundamental and fabrication limits for these applications requires metrology with nanoscale resolution, sensitivity to electromagnetic fields within the meta‐atom volume, and far‐field excitation. In this work, photoelectron emission microscopy (PEEM) is used to image field distributions of photonic resonances in a TiO 2 metasurface excited with far‐field, visible‐wavelength illumination. The local volumetric field variations within the meta‐atoms are analyzed as a function of illumination angle and polarization by comparing photoelectron images to finite‐difference time‐domain simulations. This study determines the inelastic mean free path of very low‐energy (<1 eV) photoelectrons to be 35 ± 10 nm, which is comparable to the meta‐atom height thereby highlighting PEEM sensitivity to resonances within the volume. Additionally, the simulations reveal high sensitivity of PEEM images to an in‐plane component of the illumination k ‐vector. These results demonstrate that photoelectron imaging with subwavelength resolution offers unique advantages for examining light‐matter interactions in volume‐type (as opposed to surface) photonic modes within dielectric nanophotonic structures.

electron inelastic mean free path↗
DOE OSTI2024

Elucidating the Role of Dimensionality on the Electronic Structure of the Van der Waals Antiferromagnet NiPS 3

Abstract The sustained interest in investigating magnetism in the 2D limit of insulating antiferromagnets is driven by the possibilities of discovering, or engineering, novel magnetic phases through layer stacking. However, due to the difficulty of directly measuring magnetic interactions in 2D antiferromagnets, it is not yet understood how intra layer magnetic interactions in insulating , strongly correlated, materials can be modified through layer proximity. Herein, the impact of reduced dimensionality in the model van der Waals antiferromagnet NiPS 3 is explored by measuring electronic excitations in exfoliated samples using Resonant Inelastic X‐ray Scattering (RIXS). The resulting spectra shows systematic broadening of NiS 6 multiplet excitations with decreasing layer count from bulk down to three atomic layers (3L). It is shown that these trends originate from a decrease in transition metal‐ligand and ligand–ligand hopping integrals, and by charge‐transfer energy evolving from Δ = 0.83 eV in the bulk to 0.37 eV in 3L NiPS 3 . Relevant intralayer magnetic exchange integrals computed from the electronic parameters exhibit a decrease in the average interaction strength with thickness. This study underscores the influence of inter layer electronic interactions on intra layer ones in insulating magnets, indicating that magnetic Hamiltonians in few‐layer insulating magnets can greatly deviate from their bulk counterparts.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Neutron Instruments for Research in Coordination Chemistry

Here, neutron diffraction and spectroscopies offer unique insight into structures and properties of solids and molecular materials. All neutron instruments located at the various neutron sources are distinct, even if their designs are based on similar principles, and thus, are usually less familiar to the community than commercial X–ray diffractometers and optical spectrometers. Major neutron instruments in the USA, which are open to scientists around the world, and examples of their use in coordination chemistry research are presented here, along with a list of similar instruments at main neutron facilities in other countries. The reader may easily and quickly find from this mini–review an appropriate neutron instrument for research. The instruments include single–crystal and powder diffractometers to determine structures, inelastic neutron scattering (INS) spectrometers to probe magnetic and vibrational excitations, and quasielastic neutron scattering (QENS) spectrometers to study molecular dynamics such as methyl rotation on ligands. Key and unique features of the diffraction and neutron spectroscopies that are relevant to inorganic chemistry are reviewed.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2017

Moment-Volume Coupling in La(Fe 1 -x Si x ) 13

We investigate the origin of the volume change and magnetoelastic interaction observed at the magnetic first-order transition in the magnetocaloric system La(Fe 1-x Six) 13 by means of first-principles calculations combined with the fixed-spin moment approach. Here, we find that the volume of the system varies with the square of the average local Fe moment, which is significantly smaller in the spin disordered configurations compared to the ferromagnetic ground state. The vibrational density of states obtained for a hypothetical ferromagnetic state with artificially reduced spin-moments compared to a nuclear inelastic X-ray scattering measurement directly above the phase transition reveals that the anomalous softening at the transition essentially depends on the same moment-volume coupling mechanism. Finally, in the same spirit, the dependence of the average local Fe moment on the Si content can account for the occurence of first- and second-order transitions in the system.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Single inclusive hadron production in DIS at small x: next to leading order corrections

We calculate the one-loop corrections to single inclusive hadron production in Deep Inelastic Scattering (DIS) at small x in the forward rapidity region using the Color Glass Condensate formalism. We show that the divergent parts of the next to leading order (NLO) corrections either cancel among each other or lead to x (rapidity) evolution of the leading order (LO) dipole cross section according to the JIMWLK evolution equation and DGLAP evolution of the parton-hadron fragmentation function. The remaining finite parts constitute the NLO (α s ) corrections to the LO single inclusive hadron production cross section in DIS at small x.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2015

Studies of transverse momentum dependent parton distributions and Bessel weighting

In this paper we present a new technique for analysis of transverse momentum dependent parton distribution functions, based on the Bessel weighting formalism. The procedure is applied to studies of the double longitudinal spin asymmetry in semi-inclusive deep inelastic scattering using a new dedicated Monte Carlo generator which includes quark intrinsic transverse momentum within the generalized parton model. Using a fully differential cross section for the process, the effect of four momentum conservation is analyzed using various input models for transverse momentum distributions and fragmentation functions. We observe a few percent systematic offset of the Bessel-weighted asymmetry obtained from Monte Carlo extraction compared to input model calculations, which is due to the limitations imposed by the energy and momentum conservation at the given energy/Q 2 . We find that the Bessel weighting technique provides a powerful and reliable tool to study the Fourier transform of TMDs with controlled systematics due to experimental acceptances and resolutions with different TMD model inputs.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Direct quarkonium-plus-gluon production in DIS in the color glass condensate

We compute the differential cross-section for direct quarkonium production accompanied by a gluon in high-energy deep inelastic scattering (DIS) at small- x . We employ the Non-Relativistic QCD factorization framework, focusing on the S -wave contribution to the formation of the quarkonium, and including both color singlet and octet contributions. Our short distance coefficients for the production of the heavy quark pair are obtained within the Color Glass Condensate effective field theory. Our results pave the way towards the next-to-leading order computation of direct quarkonium in DIS, as well as the study of azimuthal correlations of direct quarkonium and jet.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Lorentz and CPT violation in partons

A framework is presented for the factorization of high-energy hadronic processes in the presence of Lorentz and CPT violation. The comprehensive effective field theory describing Lorentz and CPT violation, the Standard-Model Extension, is used to demonstrate factorization of the hadronic tensor at leading order in electroweak interactions for deep inelastic scattering and for the Drell-Yan process. Effects controlled by both minimal and nonminimal coefficients for Lorentz violation are explored, and the equivalent parton-model description is derived. The methodology is illustrated by determining cross sections and studying estimated attainable sensitivities to Lorentz violation using real data collected at the Hadronen-Elektronen Ring Anlage and the Large Hadron Collider and simulated data for the future US-based electron-ion collider.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2018

Inclusive prompt photon production in electron-nucleus scattering at small x

Here, we compute the differential cross-section for inclusive prompt photon production in deeply inelastic scattering (DIS) of electrons on nuclei at small x in the framework of the Color Glass Condensate (CGC) effective theory. The leading order (LO) computation in this framework resums leading logarithms in x as well as power corrections to all orders in Q s,A 2 /Q 2 , where Q s,A (x) is the nuclear saturation scale. This LO result is proportional to universal dipole and quadrupole Wilson line correlators in the nucleus. In the soft photon limit, the Low-Burnett-Kroll theorem allows us to recover existing results on inclusive DIS dijet production. The k⊥ and collinearly factorized expressions for prompt photon production in DIS are also recovered in a leading twist approximation to our result. In the latter case, our result corresponds to the dominant next-to-leading order (NLO) perturbative QCD contribution at small x. We next discuss the computation of the NLO corrections to inclusive prompt photon production in the CGC framework. In particular, we emphasize the advantages for higher order computations in inclusive photon production, and for fully inclusive DIS, arising from the simple momentum space structure of the dressed quark and gluon “shock wave” propagators in the “wrong” light cone gauge A – = 0 for a nucleus moving with P N + → ∞.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2018

Electroweak gauge boson parton distribution functions

Transverse and longitudinal electroweak gauge boson parton distribution functions (PDFs) are calculated in terms of deep-inelastic scattering structure functions, following the recently developed method to determine the photon PDF. The calculation provides initial conditions at the electroweak scale for PDF evolution to higher energies. Numerical results for the W ± and Z transverse, longitudinal and polarized PDFs, as well as the γZ transverse and polarized PDFs are reported.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗