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At least 1,261 records · Page 70
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Spurious poles in the scattering of electric and magnetic charges

Theories with both electric and magnetic charges (“mutually non-local” theories) have several major obstacles to calculating scattering amplitudes. Even when the interaction arises through the kinetic mixing of two, otherwise independent, U(1)’s, so that all low-energy interactions are perturbative, difficulties remain: using a self-dual, local formalism leads to spurious poles at any finite order in perturbation theory. Correct calculations must show how the spurious poles cancel in observable scattering amplitudes. Consistency requires that one type of charge is confined as a result of one of the U(1)’s being broken. Here we show how the constraints of confinement and parity conservation on observable processes manages to cancel the spurious poles in scattering and pair production amplitudes, paving the way for systematic studies of the experimental signatures of “dark” electric-magnetic processes. Along the way we demonstrate some novel effects in electric-magnetic interactions, including that the amplitude for single photon production of magnetic particles by electric particles vanishes.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Topological order in interacting semimetals

It has recently been demonstrated that it is possible to open a gap in a magnetic Weyl semimetal, while preserving the chiral anomaly along with the charge conservation and translational symmetries, which all protect the gapless nodes in a weakly interacting semimetal. The resulting state was shown to be a nontrivial generalization of a non-Abelian fractional quantum Hall liquid to three dimensions. Here we point out that a second fractional quantum Hall state exists in this case. This state has exactly the same electrical and thermal Hall responses as the first, but a distinct (fracton) topological order. Moreover, the existence of this second fractional quantum Hall state necessarily implies a gapless phase, which has identical topological response to a noninteracting Weyl semimetal, but is distinct from it. Here, this may be viewed as a generalization (in a weaker form) of the known duality between a noninteracting two-dimensional Dirac fermion and QED 3 to 3+1 dimensions. In addition we discuss a (3+1)-dimensional topologically ordered state, obtained by gapping a nodal line semimetal without breaking symmetries.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Oriented Electrostatic Effects on O 2 and CO 2 Reduction by a Polycationic Iron Porphyrin

Next-generation energy technologies require improved methods for rapid and efficient chemical-to-electrical energy transformations. One new approach has been to include atomically-positioned, electrostatic motifs in molecular catalysts to stabilize high-energy, charged intermediates. For example, an iron porphyrin bearing four cationic, ortho-N,N,N-trimethylanilinium groups (o-[N(CH 3 ) 3 ] + ) has recently been used to catalyze the complex, multi-step O 2 and CO 2 reduction reactions (ORR and CO 2 RR) with fast rates and at low overpotentials. The success of this catalyst is attributed, at least in part, to specific charge-charge interactions between the atomically-positioned o-[N(CH 3 ) 3 ] + groups and the bound substrate. However, by nature of the mono-ortho substitution pattern, there are four possible atropisomers of this metalloporphyrin and thus four unique electrostatic environments. This work reports that each of the four individual atropisomers catalyzes both the ORR and CO 2 RR with fast rates and low overpotentials. The maximum turnover frequencies (TOF max ) vary among the atropisomers, by a factor of 60 for the ORR and a factor of 5 for CO 2 RR. For the ORR, the αβαβ isomer is the fastest and has the highest overpotential, while for the CO 2 RR, the order is reversed and the αααα isomer is the fastest and has the highest overpotential. The role of charge-positioning is complex and can affect more than a single step such as CO 2 binding. These data offer a first-of-a-kind perspective on atomically positioned charge and highlight the significance of high charge density, rather than orientation, on the thermodynamics and kinetics of multistep molecular electrochemical transformations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Magnetic charge propagation upon a 3D artificial spin-ice

Magnetic charge propagation in spin-ice materials has yielded a paradigm-shift in science, allowing the symmetry between electricity and magnetism to be studied. Recent work is now suggesting the spin-ice surface may be important in mediating the ordering and associated phase space in such materials. Here, we detail a 3D artificial spin-ice, which captures the exact geometry of bulk systems, allowing magnetic charge dynamics to be directly visualized upon the surface. Using magnetic force microscopy, we observe vastly different magnetic charge dynamics along two principal directions. For a field applied along the surface termination, local energetics force magnetic charges to nucleate over a larger characteristic distance, reducing their magnetic Coulomb interaction and producing uncorrelated monopoles. In contrast, applying a field transverse to the surface termination yields highly correlated monopole-antimonopole pairs. Detailed simulations suggest it is the difference in effective chemical potential as well as the energy landscape experienced during dynamics that yields the striking differences in monopole transport.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Enhancing Interlayer Charge Transport of Two-Dimensional Perovskites by Structural Stabilization via Fluorine Substitution

Two-dimensional lead-halide perovskites provide a more robust alternative to three-dimensional perovskites in solar energy and optoelectronic applications due to increased chemical stability afforded by interlayer ligands. At the same time, the ligands create barriers for interlayer charge transport, reducing device performance. Using a recently developed ab initio simulation methodology, we demonstrate that ligand fluorination can enhance both hole and electron mobility by 1–2 orders of magnitude. The simulations show that the enhancement arises primarily from improved structural order and reduced thermal atomic fluctuations in the system rather than increased interlayer electronic coupling. Arising from stronger hydrogen bonding and dipolar interactions, the higher structural stability decreases the reorganization energy that enters the Marcus formula and increases the charge transfer rate. The detailed atomistic insights into the electron and hole transfer in layered perovskites indicate that the use of interlayer ligands that make the overall structure more robust is beneficial simultaneously for chemical stability and charge transport, providing an important guideline for the design of new, efficient materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Two-XUV-photon double ionization of neon

Two XUV-photon double ionization of Ne, induced by an intense few-pulse attosecond train with a ~ 4 fs envelope duration is investigated experimentally and theoretically. The experiment is performed at ELI-ALPS utilizing the recently constructed 10 Hz gas phase high-order harmonic generation SYLOS GHHG-COMPACT beamline. A total pulse energy up to ~1 {\mu}J generated in Argon in conjunction with high reflectivity optics in the XUV region, allowed the observation of the doubly charged state of Ne induced by 40 eV central XUV photon energies. The interaction of the intense attosecond pulse train with Ne is also theoretically studied via a second-order time dependent perturbation theory equations-of-motion. Further, the results of this work, combined with the feasibility of conducting XUV-pump-XUV-probe experiments, constitute a powerful tool for many potential applications. Those include attosecond pulse metrology as well as time resolved investigations of the dynamics underlying direct and sequential double ionization and their electron correlation effects.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2024

Facets control charge separation during photoelectrochemical water oxidation with strontium titanate (SrTiO 3 ) single crystals

The photocatalytic overall water splitting reaction provides a pathway to hydrogen fuel from sunlight. Photocatalysts must achieve the reaction without the application of an external bias, which requires an effective charge separation mechanism. Photolabeling studies and electrostatic simulations for the well-known CoOOH/Al:SrTiO 3 /Rh/Cr 2 O 3 photocatalyst suggest that charge separation is driven by work function differences at the (100) and (110) facets of SrTiO 3 , which are electron and hole selective, respectively. Here we use hydrogen annealed SrTiO 3–x single crystals to obtain the first quantitative assessment of the charge separation ability of the (100), or (110), or (111) facets during oxygen evolution. Under UV illumination (60 mW cm –2 ), the crystals exhibit variable water oxidation photocurrents (0.34, 0.82, 1.36 mA cm –2 at 1.23 V versus RHE) and photovoltage values of 1.40, 1.52 and 1.52 V for (100), (110), and (111) SrTiO 3–x , respectively. A surface photovoltage increase in that same order (0.31 V < 0.57 V < 0.67 V) is confirmed independently with vibrating Kelvin probe surface photovoltage spectroscopy (VKP-SPV) under 375 nm (1.91 mW cm –2 ) illumination. Mott Schottky measurements in aqueous K 3/4 [Fe(CN) 6 ] reveal facet-dependent flatband positions of –0.58, –0.71, and –0.74 V RHE for the (100), (110), and (111) crystals respectively. This confirms that the photoelectrochemical water oxidation performance of SrTiO 3–x crystals is controlled by the work function of each facet, which determines the electron transfer barrier height of the respective solid–liquid junctions. After correcting for differences in electron donor concentrations, barriers are found to increase in the order (100) < (111) < (110) and differ by as much as 0.16 eV, similar to an earlier prediction. Altogehter, these results explain the charge separation mechanism in SrTiO 3 photocatalysts and highlight the need for faceted semiconductor crystals as light absorbers in particle-based photocatalysts.

08 HYDROGEN↗
DOE OSTI2020

Selecting Charged Current Muon Neutrino Interactions on Argon with the Short-Baseline Near Detector

The uncertainties associated with neutrino-nucleus cross section modelling need to be reduced in order to measure neutrino oscillation parameters, the mass hierarchy and CP violation to a high degree of precision. SBND, a 112 ton liquid argon time projection chamber, will be the near detector of the short-baseline neutrino program at Fermilab. Once data taking begins in 2022, it will provide flux constraints for sterile neutrino searches and produce world leading neutrino-argon cross sections with up to seven million neutrino events in three years. This thesis describes the simulation, calibration and reconstruction tools developed to measure charged current muon neutrino interactions.Backgrounds from cosmic ray muons, neutrino interactions outside of the detector and different neutrino interaction channels were identified and removed as part of this process.The signal events were selected with purity of 90% and an efficiency of 67%, providing a strong starting point for meas urements of exclusive channels. The expected statistical and systematic uncertainties on rate predictions and cross section measurements at the full 6.6×10$^{20}$ proton on target exposure were evaluated.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Quantum Hamiltonian for the surface charge density on a ring torus and radiative decay of plasmons

Photon scattering and the ensuing excitation of surface plasmons in single rings, single composite rings, and many-ring systems was recently shown to provide dispersion and field distributions [K. V. Garapati et al., J. Phys. Commun. 2, 015031 (2018)] of potential for specific applications in particle and molecular trapping [R. Alaee et al., Appl. Phys. Lett. 109, 141102 (2016); M. Salhi et al., Phys. Rev. A 92, 033416 (2015)], in addition to metamaterials and sensing. Furthermore, following photon or electron interactions with metallic nanorings, both radiative and nonradiative decay channels are important in the consideration of the nanoparticle as a photon or phonon source, and in related applications. In this work, we quantize the electronic normal modes of the ring torus and obtain the radiative decay of plasmons. Due to a geometry-related complexity, we employ a perturbation approach to obtain analytical expressions for the radiative decay channel for a vacuum bounded single solid nanoring. In quantizing the fields, the frequency spectrum of the charge density normal modes of the nanoring is obtained and shown to agree with the exact quasistatic plasmon dispersion relations. Higher-order corrections beyond the presented zero- and first-order calculations may be obtained following the presented results. The results are of potential interest in quantum sensing such as entangling photons and plasmons, or plasmons and trapped molecules.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
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 OSTI2023

Extraction of the strong coupling with HERA and EIC inclusive data

Sensitivity to the strong coupling $∝$ s ($M^{2}_{Z}$) is investigated using existing Deep Inelastic Scattering data from HERA in combination with projected future measurements from the Electron Ion Collider (EIC) in a next-to-next-to-leading order QCD analysis. A potentially world-leading level of precision is achievable when combining simulated inclusive neutral current EIC data with inclusive charged and neutral current measurements from HERA, with or without the addition of HERA inclusive jet and dijet data. The result can be obtained with substantially less than one year of projected EIC data at the lower end of the EIC centre-of-mass energy range. Some questions remain over the magnitude of uncertainties due to missing higher orders in the theoretical framework.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1991

Static second-order polarizabilities of aminobenzophenones and nitrobenzophenones

Static-field theoretical studies on molecular second-order polarizabilities (beta) of benzophenone derivatives were performed. Calculations were based on the use of shaped electric fields and semiempirical Hamiltonians. Either an electron-donating (amine) or an electron-withdrawing (nitro) substituent was incorporated into a phenyl ring of benzophenone; the phenyl rings of benzophenone were oriented either coplanar or perpendicular to the carbonyl. The change in charge transfer with respect to the electrophilic character of the carbonyl group was monitored to determine its effect on the molecular second-order polarizability. Calculations were performed for all constitutional isomers of the two benzophenone derivatives.

Moore, Craig E.↗
DOE OSTI2025

Many-body interference in kagome crystals

When electrons in metals act collectively, they enable emergent phenomena and electronic functionalities that transcend the behaviour of individual particles. Coherent collective charge motion has so far been observed primarily in superconductors, in which it arises with the formation of Cooper pairs. Here we report experimental evidence for coherent charge transport in the normal state of the kagome metal CsV 3 Sb 5 , indicative of a distinct collective electronic state. The signature is a set of magnetoresistance oscillations in mesoscopic crystalline pillars under in-plane magnetic fields, with a periodicity determined by the number of magnetic flux quanta h/e threading between adjacent kagome layers—effectively forming an interlayer Aharonov–Bohm interferometer. The cooperative nature of this phenomenon is evidenced by a non-analytic angular dependence characterized by abrupt transitions between discrete oscillation frequencies and its persistence over length scales that exceed the single-particle mean free path. Notably, the oscillation amplitude matches other anomalous electronic responses reported in CsV 3 Sb 5 , pointing to an underlying mechanism that establishes intrinsic coherence. These findings shed new light on the debated nature of correlated order in kagome metals and establish CsV 3 Sb 5 as a platform for realizing long-range coherent charge transport in the absence of superconductivity—opening new directions for coherence in correlated electron systems beyond conventional models.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Structure and Potential–Dependent Selectivity in Redox–Metallopolymers: Electrochemically Mediated Multicomponent Metal Separations

Electro-responsive functional materials can play a critical role in selective metal recovery and recycling due to the need for molecular differentiation between transition metals in complex mixtures. Redox-active metallopolymers are a promising platform for electrochemical separations, offering versatile structural tuning and fast electron transfer. First, through a judicious selection of polymer structure between a main-chain metallopolymer (polyferrocenylsilane) and a pendant-group metallopolymer (polyvinylferrocene), charge-transfer interactions and binding strength toward competing metal ions are tuned, which as a result, dictate selectivity. For example, almost an order of magnitude increase in separation factor between chromate and meta-vanadate can be achieved, depending on polymer structure. Second, these metallopolymer electrodes exhibit potential-dependent selectivity that can even flip ion preference, based solely on electrical means—indicating a control parameter that is orthogonal to structural modifications. Finally, this work presents a framework for evaluating electrochemical separations in multicomponent ion mixtures and elucidates the underlying charge-transfer mechanisms resulting in molecular selectivity through a combination of spectroscopy and electronic structure calculations. Furthermore, the findings demonstrate the applicability of redox-metallopolymers in tailored electrochemical separations for environmental remediation, value-added metal recovery, waste recycling, and even mining processing.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Spin skyrmion gaps as signatures of strong-coupling insulators in magic-angle twisted bilayer graphene

Abstract The flat electronic bands in magic-angle twisted bilayer graphene (MATBG) host a variety of correlated insulating ground states, many of which are predicted to support charged excitations with topologically non-trivial spin and/or valley skyrmion textures. However, it has remained challenging to experimentally address their ground state order and excitations, both because some of the proposed states do not couple directly to experimental probes, and because they are highly sensitive to spatial inhomogeneities in real samples. Here, using a scanning single-electron transistor, we observe thermodynamic gaps at even integer moiré filling factors at low magnetic fields. We find evidence of a field-tuned crossover from charged spin skyrmions to bare particle-like excitations, suggesting that the underlying ground state belongs to the manifold of strong-coupling insulators. From the spatial dependence of these states and the chemical potential variation within the flat bands, we infer a link between the stability of the correlated ground states and local twist angle and strain. Our work advances the microscopic understanding of the correlated insulators in MATBG and their unconventional excitations.

36 MATERIALS SCIENCE↗
NASA NTRS2014

Influence of Triply-Charged Ions and Ionization Cross-Sections in a Hybrid-PIC Model of a Hall Thruster Discharge

The sensitivity of xenon ionization rates to collision cross-sections is studied within the framework of a hybrid-PIC model of a Hall thruster discharge. A revised curve fit based on the Drawin form is proposed and is shown to better reproduce the measured crosssections at high electron energies, with differences in the integrated rate coefficients being on the order of 10% for electron temperatures between 20 eV and 30 eV. The revised fit is implemented into HPHall and the updated model is used to simulate NASA's HiVHAc EDU2 Hall thruster at discharge voltages of 300, 400, and 500 V. For all three operating points, the revised cross-sections result in an increase in the predicted thrust and anode efficiency, reducing the error relative to experimental performance measurements. Electron temperature and ionization reaction rates are shown to follow the trends expected based on the integrated rate coefficients. The effects of triply-charged xenon are also assessed. The predicted thruster performance is found to have little or no dependence on the presence of triply-charged ions. The fraction of ion current carried by triply-charged ions is found to be on the order of 1% and increases slightly with increasing discharge voltage. The reaction rates for the 0→III, I→III, and II→III ionization reactions are found to be of similar order of magnitude and are about one order of magnitude smaller than the rate of 0→II ionization in the discharge channel.

Hall Thrusters↗
DOE OSTI2024

Glue in hadrons at medium resolution and the QCD instanton vacuum

We discuss a general framework for the evaluation of the gluonic form factors in light hadrons at low momentum transfer, in the QCD instanton vacuum. At medium resolution of the order of the inverse mean instanton size, the glue is mostly localized in single or pairs of pseudoparticles and globally constrained by the fluctuations of their topological charges. These pseudoparticles trap light quarks, giving rise to emerging multiflavor ’t Hooft interactions. We explicitly evaluate the gluonic scalar, pseudoscalar, energy-momentum tensor (EMT), and the leading C -odd and C -even three-gluon hadronic form factors, at next to leading order in the instanton density, including molecular clusters of like and unlike instantons. We use the results for the EMT to address the contribution of the gluons in Ji’s mass and spin sum rules, at low resolution. When evolved, our results for the mass and spin composition of the nucleon are shown to be in good agreement with the recently reported lattice results at higher resolution. Published by the American Physical Society 2024

Astronomy & Astrophysics↗
DOE OSTI2024

Nucleation mechanism of multiple-order parameter ferroelectric domain wall motion in hafnia

Ferroelectric hafnia exhibits promising robust polarization and silicon compatibility for ferroelectric devices. Unfortunately, it suffers from difficult polarization switching. Methods to enable easier polarization switching are needed, and the underlying reason for this switching difficulty is not understood. Here, we investigated the 180° domain walls of hafnia and their motion through nucleation. We found that the domains of multiple-order parameter hafnia possess complicated three-dimensional dipole patterns and lead to domain walls of different symmetry. The most common domain wall type is a complex domain wall involving reversal of both polarization and tetragonality order parameters. This domain wall symmetry ensures a good matching of the dipoles perpendicular to the domain wall, which leads to low domain wall energy. However, this ensures a sharp, high-energy, charged domain wall on the edges of nuclei that results in difficult nucleation. Thus, this domain wall is too stable to move, which explains the switching difficulty of hafnia. By contrast, another simple domain wall, involving only polarization reversal, has a poor matching of dipoles perpendicular to the domain wall. This leads to higher domain wall energy and ensures a diffusive and low-energy charged domain wall that enables easier nucleation. This simple domain wall is thus not too stable and easier to move. Our theory advances domain wall nucleation theory from the field of conventional single-order parameter to multiple-order parameters. We propose controlling the populations of different domain wall types in hafnia as a way to enable fast polarization switching and lower coercive fields.

36 MATERIALS SCIENCE↗