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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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

SMEFT ATLAS: The landscape beyond the Standard Model

The Standard Model Effective Field Theory (SMEFT) based on the unbroken gauge group SU(3) 𝐶 ⊗SU(2) 𝐿 ⊗U(1) 𝑌 and containing only particles of the Standard Model (SM) has developed in the last decade to a mature field. It is the framework to be used in the energy gap from scales sufficiently higher than the electroweak scale up to the lowest energy scale at which new particles show up. We summarize the present status of this theory with a particular emphasize on its role in the indirect search for new physics (NP). While flavour physics of both quarks and leptons is the main topic of our review, we also discuss electric dipole moments, anomalous magnetic moments (𝑔−2) 𝜇,𝑒 , 𝑍-pole observables, Higgs observables and high-𝑝𝑇 scattering processes within the SMEFT. We group the observables into ten classes and list for each class the most relevant operators and the corresponding renormalization group equations (RGEs). We exhibit the correlations between different classes implied both by the operator mixing and the SU(2) 𝐿 gauge symmetry. Our main goal is to provide an insight into the complicated operator structure of this framework which hopefully will facilitate the identification of valid ultraviolet completions behind possible anomalies observed in future data. Numerous colourful charts, and 85 tables, while representing rather complicated RG evolution from the NP scale down to the electroweak scale, beautify the involved SMEFT landscape. Over 1000 references to the literature underline the importance and the popularity of this field. We discuss both top-down and bottom-up approaches as well as their interplay. This allows us eventually to present an atlas of different landscapes beyond the SM that includes heavy gauge bosons and scalars, vector-like quarks and leptons and leptoquarks.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Towards grounding nuclear physics in QCD

Exascale computing could soon enable a predictive theory of nuclear structure and reactions rooted in the Standard Model, with quantifiable and systematically improvable uncertainties. Such a predictive theory will help exploit experiments that use nucleons and nuclei as laboratories for testing the Standard Model and its limitations. Examples include direct dark matter detection, neutrinoless double beta decay, and searches for permanent electric dipole moments of the neutron and atoms. It will also help connect QCD to the properties of cold neutron stars and hot supernova cores. We discuss how a quantitative bridge between QCD and the properties of nuclei and nuclear matter will require a synthesis of lattice QCD (especially as applied to two- and three- nucleon interactions), effective field theory, and ab initio methods for solving the nuclear many-body problem. While there are significant challenges that must be addressed in developing this triad of theoretical tools, the rapid advance of computing is accelerating progress. In particular, we focus this review on the anticipated advances from lattice QCD and how these advances will impact few-body effective theories of nuclear physics by providing critical input, such as constraints on unknown low-energy constants of the effective (field) theories. We also review particular challenges that must be overcome for the successful application of lattice QCD for low-energy nuclear physics. We describe progress in developing few-body effective (field) theories of nuclear physics, with an emphasis on HOBET, a non-relativistic effective theory of nuclear physics, which is less common in the literature. We use the examples of neutrinoless double beta decay and the nuclear-matter equation of state to illustrate how the coupling of lattice QCD to effective theory might impact our understanding of symmetries and exotic astrophysical environments.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Coexistence of Magnetoelectric and Antiferroelectric-like Orders in Mn 3 Ta 2 O 8

We report in materials showing a linear magnetoelectric (ME) effect, unconventional functionalities can be anticipated such as electric control of magnetism and nonreciprocal optical responses. Thus, the search for new linear ME materials is of interest in materials science. In this study, using a recently proposed design principle of linear ME materials, which is based on the combination of local structural asymmetry and collinear antiferromagnetism, we demonstrate that an anion-deficient fluorite derivative, Mn 3 Ta 2 O 8 , is a new linear ME material. This is evidenced by the onset of magnetic-field-induced electric polarization in its collinear antiferromagnetic phase below T N = 24 K. Furthermore, we also find an antiferroelectric-like phase transition at T S = 55 K, which is attributable to an off-center displacement of magnetic Mn 2+ ions. The present study shows that Mn 3 Ta 2 O 8 is a rare material that exhibits both ME and antiferroelectric-like transitions. Thus, Mn 3 Ta 2 O 8 may provide an opportunity to investigate the physics associated with complicated interactions between magnetic (spin) and electric dipole degrees of freedom.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Reconciling Work Functions and Adsorption Enthalpies for Implicit Solvent Models: A Pt (111)/Water Interface Case Study

Implicit solvent models are a computationally efficient method of representing solid/liquid interfaces prevalent in electrocatalysis, energy storage, and materials science. However, electronic structure changes induced at the metallic surface by the dielectric continuum are not fully understood. To address this, we perform DFT calculations for the Pt(111)/water interface, in order to compare Poisson–Boltzmann continuum solvation methods with ab initio molecular dynamics (AIMD) simulations of explicit solvent. We show that the implicit solvent cavity can be parametrized in terms of the electric dipole moment change at the equilibrated explicit Pt/water interface to obtain the potential of zero charge (PZC). We also compare the accuracy of aqueous enthalpies of adsorption of phenol on Pt(111) using geometry and charge density based dielectric cavitation methods. The ability to parametrize the cavity according to individual atoms, as afforded in the geometry based approach, is key to obtaining accurate enthalpy changes of adsorption under aqueous conditions. Additionally, we show that the electronic structure changes induced by explicit solvent and our proposed implicit solvent parametrization scheme yield comparable density difference profiles and d-band projected density of states. We therefore demonstrate the capability of implicit solvent approaches to capture both the energetics of adsorption processes and the main electronic effects of aqueous solvent on the metallic surface. Therefore, this work provides a scheme for computationally efficient simulations of interfacial processes for applications in areas such as heterogeneous catalysis and electrochemistry.

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

Rotational Dynamics of an Amphidynamic Zirconium Metal–Organic Framework Determined by Dielectric Spectroscopy

A zirconium metal–organic framework with a difluorophenylene rotator bearing a permanent electric dipole of ~3.2 D was synthesized, and its rotational motion was analyzed by temperature- and frequency-dependent broadband dielectric spectroscopy. While solid-state NMR confirms fast rotation qualitatively, the dissipation factors measured between 113 and 153 K suggested an activation energy E a = 2.6 kcal/mol, but deviations from a single Debye relaxation suggested a dynamic process that cannot be accounted for by a well-defined potential with a single activation barrier. The dynamic heterogeneity of the dipolar rotor was confirmed by analysis in terms of a Cole–Cole relaxation, which suggested a mean barrier of ~1.9 kcal/mol, with a heterogeneity that decreases as temperature increases. Based on the single-crystal structure, we propose that the kinetic heterogeneity results from a temperature-dependent potential where rotation motion is mediated by the escape of the rotator from an energy well created by a double Ph–H···F–Ph hydrogen bond.

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

Dark matter from axion strings with adaptive mesh refinement

Abstract Axions are hypothetical particles that may explain the observed dark matter density and the non-observation of a neutron electric dipole moment. An increasing number of axion laboratory searches are underway worldwide, but these efforts are made difficult by the fact that the axion mass is largely unconstrained. If the axion is generated after inflation there is a unique mass that gives rise to the observed dark matter abundance; due to nonlinearities and topological defects known as strings, computing this mass accurately has been a challenge for four decades. Recent works, making use of large static lattice simulations, have led to largely disparate predictions for the axion mass, spanning the range from 25 microelectronvolts to over 500 microelectronvolts. In this work we show that adaptive mesh refinement simulations are better suited for axion cosmology than the previously-used static lattice simulations because only the string cores require high spatial resolution. Using dedicated adaptive mesh refinement simulations we obtain an over three order of magnitude leap in dynamic range and provide evidence that axion strings radiate their energy with a scale-invariant spectrum, to within ~5% precision, leading to a mass prediction in the range (40,180) microelectronvolts.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

Non-Markovian relaxation spectroscopy of fluxonium qubits

Recent studies have shown that parasitic two-level systems (TLS) in superconducting qubits, which are a leading source of decoherence, can have relaxation times longer than the qubits themselves. However, the standard techniques used to characterize qubit relaxation is only valid for measuring T 1 under the Born-Markov approximation and could mask environmental memory effects in practice. Here, we introduce two-timescale relaxometry, a technique to probe the qubit and environment relaxation simultaneously and efficiently. We apply it to high-coherence fluxonium qubits over a frequency range of 0.1-0.4 GHz, and reveal a discrete spectrum of TLS with millisecond lifetimes. Our analysis of the spectrum is consistent with a random distribution of TLS in the aluminum oxide tunnel barrier of the Josephson junction chain of the fluxonium, with a spectral and volumetric density and average electric dipole similar to previous TLS studies at much higher frequencies. Our study suggests that investigating and mitigating TLS in the junction chain is crucial to the development of various types of noise-protected qubits in circuit QED.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Analytical and numerical modeling of optical second harmonic generation in anisotropic crystals using #SHAARP package

Electric-dipole optical second harmonic generation (SHG) is a second-order nonlinear process that is widely used as a sensitive probe to detect broken inversion symmetry and local polar order. Analytical modeling of the SHG polarimetry of a nonlinear optical material is essential to extract its point group symmetry and the absolute nonlinear susceptibilities. Current literature on SHG analysis involves numerous approximations and a wide range of (in)accuracies. We have developed an open-source package called the Second Harmonic Analysis of Anisotropic Rotational Polarimetry (#SHAARP.si) which derives analytical and numerical solutions of reflection SHG polarimetry from a single interface (.si) for bulk homogeneous crystals with arbitrary symmetry group, arbitrary crystal orientation, complex and anisotropic linear dielectric tensor with frequency dispersion, a general SHG tensor and arbitrary light polarization. #SHAARP.si enables accurate modeling of polarimetry measurements in reflection geometry from highly absorbing crystals or wedge-shaped transparent crystals. The package is extendable to multiple interfaces.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Spin-induced linear polarization of photoluminescence in antiferromagnetic van der Waals crystals

Antiferromagnets are promising components for spintronics due to their terahertz resonance, multilevel states and absence of stray fields. However, the zero net magnetic moment of antiferromagnets makes the detection of the antiferromagnetic order and the investigation of fundamental spin properties notoriously difficult. Here, we report an optical detection of Néel vector orientation through an ultra-sharp photoluminescence in the van der Waals antiferromagnet NiPS 3 from bulk to atomically thin flakes. The strong correlation between spin flipping and electric dipole oscillator results in a linear polarization of the sharp emission, which aligns perpendicular to the spin orientation in the crystal. By applying an in-plane magnetic field, we achieve manipulation of the photoluminescence polarization. Furthermore, this correlation between emitted photons and spins in layered magnets provides routes for investigating magneto-optics in two-dimensional materials, and hence opens a path for developing opto-spintronic devices and antiferromagnet-based quantum information technologies.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Unconventional ferroelectricity in moiré heterostructures

Although all matter is composed of component particles, these particles can arrange themselves in various ways, giving rise to emergent phenomena that can be surprisingly rich and often cannot be understood by studying only the individual constituents. Discovering and understanding novel forms of emergence in quantum materials, especially in those where multiple degrees of freedom or energy scales are delicately balanced, is of great fundamental interest to condensed matter research. In this work, we report on the surprising observation of emergent ferroelectricity in graphene-based moiré heterostructures. Ferroelectric materials exhibit an electrically-switchable electric dipole, which is usually formed by spatial separation between the averaged centers of positive and negative charge within the unit cell. Based on this, it is difficult to imagine graphene, a material composed only of carbon atoms, exhibiting ferroelectricity. However, in this work, we indeed realize switchable ferroelectricity in Bernal-stacked bilayer graphene sandwiched between two hexagonal boron nitride (BN) layers. By introducing a moiré superlattice potential (via aligning bilayer graphene with the top and/or bottom BN crystals), we observe prominent and robust hysteretic behavior of the graphene resistance with an externally applied out-of-plane displacement field. Our systematic transport measurements reveal rich and striking response as a function of displacement field and electron filling, not previously observed in any 2D systems, and beyond the framework of conventional ferroelectrics. We further directly probe the ferroelectric polarization through a nonlocal monolayer graphene sensor. Our results suggest an unconventional, odd parity electronic ordering in the bilayer graphene/BN moiré system. This emergent moiré ferroelectricity may pave the way for ultrafast, programmable, and atomically thin carbon-based memory devices.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Magnetic field mapping of inaccessible regions using physics-informed neural networks

A difficult problem concerns the determination of magnetic field components within an experimentally inaccessible region when direct field measurements are not feasible. In this paper, we propose a new method of accessing magnetic field components using non-disruptive magnetic field measurements on a surface enclosing the experimental region. Magnetic field components in the experimental region are predicted by solving a set of partial differential equations (Ampere’s law and Gauss’ law for magnetism) numerically with the aid of physics-informed neural networks (PINNs). Prediction errors due to noisy magnetic field measurements and small number of magnetic field measurements are regularized by the physics information term in the loss function. We benchmark our model by comparing it with an older method. The new method we present will be of broad interest to experiments requiring precise determination of magnetic field components, such as searches for the neutron electric dipole moment.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Electrically tunable effective g-factor of a single hole in a lateral GaAs/AlGaAs quantum dot

Electrical tunability of the $g$-factor of a confined spin is a long-time goal of the spin qubit field. Here we utilize the electric dipole spin resonance (EDSR) to demonstrate it in a gated GaAs double-dot device confining a hole. This tunability is a consequence of the strong spin-orbit interaction (SOI) in the GaAs valence band. The SOI enables a spin-flip interdot tunneling, which, in combination with the simple spin-conserving charge transport leads to the formation of tunable hybrid spin-orbit molecular states. EDSR is used to demonstrate that the gap separating the two lowest energy states changes its character from a charge-like to a spin-like excitation as a function of interdot detuning or magnetic field. In the spin-like regime, the gap can be characterized by the effective $g$-factor, which differs from the bulk value owing to spin-charge hybridization, and can be tuned smoothly and sensitively by gate voltages.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Magnetic and dielectric property control in the multivalent nanoscale perovskite Eu 0.5 Ba 0.5 TiO 3

We report nanoscale Eu 0.5 Ba 0.5 TiO 3 , a multiferroic in the bulk and candidate in the search to quantify the electric dipole moment of the electron. Eu 0.5 Ba 0.5 TiO 3 , in the form of nanoparticles and other nanostructures is interesting for nanocomposite integration, biomedical imaging and fundamental research, based upon the prospect of polarizability, f-orbital magnetism and tunable optical/radio luminescence. We developed a [non-hydrolytic]sol–[H 2 O-activated]gel route, derived from in-house metallic Ba (s) /Eu (s) alkoxide precursors and Ti{(OCH(CH 3 ) 2 } 4 . Two distinct nanoscale compounds of Ba:Ti:Eu with the parent perovskite crystal structure were produced, with variable dielectric, magnetic and optical properties, based on altering the oxidizing/reducing conditions. Eu 0.5 Ba 0.5 TiO 3 prepared under air/O 2 atmospheres produced a spherical core–shell nanostructure (30–35 nm), with perovskite Eu 0.5 Ba 0.5 TiO 3 nanocrystal core-insulating oxide shell layer (~3 nm), presumed a pre-pyrochlore layer abundant with Eu 3+ . Fluorescence spectroscopy shows a high intensity 5 D 0 → 7 F 2 transition at 622 nm and strong red fluorescence. The core/shell structure demonstrated excellent capacitive properties: assembly into dielectric thin films gave low conductivity (2133 GΩ mm -1 ) and an extremely stable, low loss permittivity of ε eff ~25 over a wide frequency range (tan δ < 0.01, 100 kHz–2 MHz). Eu 0.5 Ba 0.5 TiO 3 prepared under H 2 /argon produced more irregular shaped nanocrystals (20–25) nm, with a thin film permittivity around 4 times greater ( ε eff 101, tan δ < 0.05, 10 kHz–2 MHz, σ ~59.54 kΩ mm -1 ). Field-cooled magnetization values of 0.025 emu g -1 for EBTO-Air and 0.84 emu g -1 for EBTO-Argon were observed. X-ray photoelectron spectroscopy analysis reveals a complex interplay of Eu II/III /Ti III/IV configurations which contribute to the observed ferroic and fluorescence behavior.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2024

Noniterative finite amplitude methods for giant resonances and the application to the neutron radiative capture cross sections

We calculate the electric dipole (E1) and the magnetic dipole (M1) giant resonances with noniterative finite amplitude methods and demonstrate how the fully microscopic density functional theory predicts the giant resonances without any phenomenological parameters. Then, we calculate neutron capture reactions based on the statistical Hauser-Feshbach theory with the result of E1 and M1 transitions and find that the capture cross sections for deformed nuclei are enhanced due to the contribution from the low energy M1 scissors mode.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Single-hole couplings in GaAs/AlGaAs double dots probed with transport and EDSR spectroscopy

Here, we report a detailed study of the tunnel barriers within a single-hole GaAs/AlGaAs double quantum dot device (DQD). For quantum information applications as well as fundamental studies, careful tuning and reliable measurements of the barriers are important requirements. In order to tune a DQD device adequately into the single-hole electric dipole spin resonance regime, one has to employ a variety of techniques to cover the extended range of tunnel couplings. In this work, we demonstrate four separate techniques, based upon charge sensing, quantum transport, time-resolved pulsing, and electron dipole spin resonance spectroscopy to determine the couplings as a function of relevant gate voltages and magnetic field. Measurements were performed under conditions of both symmetric and asymmetric tunnel couplings to the leads. Good agreement was observed between different techniques when measured under the same conditions. The results indicate that even in this relatively simple circuit, the requirement to tune multiple gates and the consequences of real potential profiles result in non-intuitive dependencies of the couplings as a function of the plunger gate voltage and the magnetic field.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Ferroelectrics and photovoltaics in endohedral fullerenes-based van der Waals heterostructures

Using the density functional theory calculations, we studied the ferroelectric, electronic, and optical properties of a series of bias-controllable endohedral fullerene molecules (TM@C28, TM = Ti-Ni). One important finding is that Cr@C28 has a large electric dipole moment and an appropriate bandgap (∼1.2 eV). By sandwiching Cr@C28 molecules between two graphene or transition metal dichalcogenide layers, the heterostructures may combine strong ferroelectricity and excellent optical properties. This paves the way for the development of two-dimensional van der Waals ferroelectric-photovoltaic materials.

Li, Jie (ORCID:0000000237334587)↗
DOE OSTI2024

The “energy gap law” for mid-infrared nanocrystals

Colloidal quantum dots are of increasing interest for mid-infrared detection and emission, but device performances will vastly benefit from reducing the non-radiative recombination. Empirically, the photoluminescence quantum yield decreases exponentially toward the mid-infrared, which appears similar to the energy gap law known for molecular fluorescence in the near-infrared. For molecules, the mechanism is electron–vibration coupling and fast internal vibrational relaxation. Here, we explore the possible mechanisms for inorganic quantum dots. The primary mechanism is assigned to an electric dipole near-field energy transfer from the quantum dot electronic transitions to the infrared absorption of surface organic ligands and then to the multiphonon absorption of the quantum dot inorganic core or the surrounding inorganic matrix. In order to obtain luminescent quantum dots in the 3–10 μm range, we motivate the importance of using inorganic matrices, which have a higher infrared transparency compared to organic materials. At longer wavelengths, inter-quantum dot energy transfer is noted to be much faster than radiative relaxation, indicating that bright mid-infrared colloidal quantum dot films might then benefit from dilution.

Chemistry↗
DOE OSTI2024

Enhanced light confinement in nonlocal resonant metasurfaces with weak multipolar scatterers

Stronger light confinement can be enabled by nanoantennas in the nanostructure and result in efficient control of the directionality of the scattering. We report on an observation of the well-pronounced multipolar resonances from nickel nanoantennas originating from collective effects. We show that the collective coupling of multipolar modes from weak scatterers can substantially enhance the electric dipole and quadrupole resonances. We also demonstrate the generalized lattice Kerker effect in this nanoantenna array. Resonant multipolar excitations within nickel nanoantenna arrays can significantly enhance phenomena such as magneto-optical effects, indicating promising potential for advanced applications in the field of nanophotonics and sensing.

Physics↗