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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 325 records · Page 18
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Electronic structure modulation of MoS2 by substitutional Se incorporation and interfacial MoO3 hybridization: Implications of Fermi engineering for electrocatalytic hydrogen evolution and oxygen evolution

The design of earth-abundant electrocatalysts that can facilitate water splitting at low overpotentials, provide high current densities, and enable prolonged operational lifetimes is central to the production of sustainable fuels. The distinctive atomistic and electronic structure characteristics of the edges of MoS2 imbue high reactivity toward the hydrogen evolution reaction. MoS2 is nevertheless characterized by significantly high overpotentials as compared to platinum. Here, we demonstrate that modulation of the electronic structure of MoS2 through interfacial hybridization with MoO3 and alloying of selenium on the anion sublattice allows for systematic lowering of the conduction band edge and raising of the valence band edge, respectively. The former promotes enhanced electrocatalytic activity toward hydrogen evolution, whereas the latter promotes enhanced activity toward the oxygen evolution reaction. Such alloyed heterostructures prepared by sol-gel reactions and hydrothermal selenization expose a high density of edge sites. The alloyed heterostructures exhibit low overpotential, high current density, high turnover frequency, and prolonged operational lifetime. The mechanistic origins of catalytic activity have been established based on electronic structure calculations and x-ray absorption and emission spectroscopy probes of electronic structure, which suggest that interfacial hybridization at the MoO3 interface yields low-lying conduction band states that facilitate hydrogen adsorption. In contrast, shallow Se 4p-derived states give rise to a raised effective valence band maximum, which facilitates adsorption of oxygen intermediates and engenders a low overpotential for the oxygen evolution reaction. The findings illustrate the use of electronic structure modulation through interfacial hybridization and alloying to systematically improve electrocatalytic activity.

Parija, Abhishek↗
DOE OSTI2022

Automatic derivation of many-body theories based on general Fermi vacua

This paper describes Wick&D, an implementation of the algebra of second-quantized operators normal ordered with respect to general correlated references and the corresponding Wick theorem [D. Mukherjee, Chem. Phys. Lett. 274, 561 (1997) and W. Kutzelnigg and D. Mukherjee, J. Chem. Phys. 107, 432 (1997)]. Wick&D employs a compact representation of operators and a backtracking algorithm to efficiently evaluate Wick contractions. Since Wick&D can handle both fully and partially contracted terms, it can be applied to both projective and Fock-space many-body formalisms. To demonstrate the usefulness of Wick&D, here we use it to evaluate the single-reference coupled cluster equations up to octuple excitations and report an automated derivation and implementation of the second-order driven similarity renormalization group multireference perturbation theory.

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

Unusual magnetotransport in twisted bilayer graphene from strain-induced open Fermi surfaces

Anisotropic hopping in a toy Hofstadter model was recently invoked to explain a rich and surprising Landau spectrum measured in twisted bilayer graphene away from the magic angle. Suspecting that such anisotropy could arise from unintended uniaxial strain, we extend the Bistritzer–MacDonald model to include uniaxial heterostrain and present a detailed analysis of its impact on band structure and magnetotransport. We find that such strain strongly influences band structure, shifting the three otherwise-degenerate van Hove points to different energies. Coupled to a Boltzmann magnetotransport calculation, this reproduces previously unexplained nonsaturating B 2 magnetoresistance over broad ranges of density near filling ν = ± 2 and predicts subtler features that had not been noticed in the experimental data. In contrast to these distinctive signatures in longitudinal resistivity, the Hall coefficient is barely influenced by strain, to the extent that it still shows a single sign change on each side of the charge neutrality point—surprisingly, this sign change no longer occurs at a van Hove point. The theory also predicts a marked rotation of the electrical transport principal axes as a function of filling even for fixed strain and for rigid bands. More careful examination of interaction-induced nematic order versus strain effects in twisted bilayer graphene could thus be in order.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Spectroscopic classification, variability, and SED of the Fermi -detected CSS 3C 286: the radio-loudest NLS1 galaxy?

ABSTRACT 3C 286 is a well-known calibrator source in radio astronomy. It is also one of very few compact steep-spectrum (CSS) sources detected in γ-rays. Here, we perform a detailed spectroscopic and variability analysis and present the first quasi-simultaneous optical to X-ray spectral energy distribution (SED) in order to reveal physical mechanisms that dominate its emission at different wavelengths, and arrive at a reliable optical source classification. The first main result of our study reveals several pitfalls when applying simple broad- or narrow-line Seyfert 1 (BLS1 or NLS1) classification criteria that only look at the [O iii]–Hβ complex. [O iii] and Hβ can be dominated by the same outflow components, in which case full width at half-maximum (Hβ) is no reliable classification criterion, and extinction by intrinsic or intervening material can make the highest velocity Hβ component undetectable. After careful combination of all information from ultraviolet (UV)–optical spectra along with multiwavelength data, we confirm that 3C 286 can be classified as NLS1 galaxy, with line properties and supermassive black hole mass (of order 108 M⊙ and accreting near the Eddington limit) close to the BLS1 regime, making it an important borderline object. The quasi-simultaneous SED taken with Swift shows a sharp rise in the optical–UV, implying the presence of a strong accretion-disc component with extreme UV excess, consistent with emission-line diagnostics. Finally, we report the discovery of X-ray variability of 3C 286, plausibly dominated by jet emission, and variable by at least a factor of ∼4. This result suggests to exercise caution when using 3C 286 as radio calibrator in high-resolution radio very long baseline interferometry observations.

Yao, Su↗
DOE OSTI2023

Multiwavelength analysis of Fermi -LAT blazars with high-significance periodicity: detection of a long-term rising emission in PG 1553+113

ABSTRACT Blazars display variable emission across the entire electromagnetic spectrum, with time-scales that can range from a few minutes to several years. Our recent work has shown that a sample of five blazars exhibit hints of periodicity with a global significance ${\gtrsim}2\, \sigma$ at γ-ray energies, in the range of 0.1 GeV < E < 800 GeV. In this work, we study their multiwavelength emission, covering the X-ray, ultraviolet, optical, and radio bands. We show that three of these blazars present similar periodic patterns in the optical and radio bands. Additionally, fluxes in the different bands of the five blazars are correlated, suggesting a co-spatial origin. Moreover, we detect a long-term (≈10 yr) rising trend in the light curves of PG 1553+113, and we use it to infer possible constraints on the binary black hole hypothesis.

Astronomy & Astrophysics↗
DOE OSTI2024

Synchrotron self-Compton in a radiative-adiabatic fireball scenario: modelling the multiwavelength observations in some Fermi /LAT bursts

Energetic GeV photons expected from the closest and the most energetic Gamma-ray bursts (GRBs) provide a unique opportunity to study the very-high-energy emission as well as the possible correlations with lower energy bands in realistic GRB afterglow models. In the standard GRB afterglow model, the relativistic homogeneous shock is usually considered to be fully adiabatic, however, it could be partially radiative. Based on the external forward-shock scenario in both stellar wind and constant-density medium, we present a radiative-adiabatic analytical model of the synchrotron self-Compton (SSC) and synchrotron processes considering an electron energy distribution with a power-law index of $1\lt p\lt 2$ and $2\le p$. We show that the SSC scenario plays a relevant role in the radiative parameter $\epsilon$, leading to a prolonged evolution during the slow cooling regime. In a particular case, we derive the Fermi/LAT light curves together with the photons with energies $\ge 100$ MeV in a sample of nine bursts from the second Fermi/LAT GRB catalogue that exhibited temporal and spectral indices with $\gtrsim 1.5$ and $\approx 2$, respectively. These events can hardly be described with closure relations of the standard synchrotron afterglow model, and also exhibit energetic photons above the synchrotron limit. We have modelled the multiwavelength observations of our sample to constrain the microphysical parameters, the circumburst density, the bulk Lorentz factor, and the mechanism responsible for explaining the energetic GeV photons.

acceleration of particles↗
DOE OSTI2023

Probing single electron scattering through a non-Fermi-liquid charge-Kondo device

Among the exotic and yet unobserved features of multichannel Kondo impurity models is their subunitary single electron scattering. In the two-channel Kondo model, for example, an incoming electron is fully scattered into a many-body excitation such that the single particle Green's function vanishes. Here, we propose to directly observe these features in a charge-Kondo device encapsulated in a Mach-Zehnder interferometer, within a device already studied by Duprez et al. [Science 366, 1243 (2019)]. Finally, we provide detailed predictions for the visibility and phase of the Aharonov-Bohm oscillations depending on the number of coupled channels and the asymmetry of their couplings.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Decay rates of almost strong modes in Floquet spin chains beyond Fermi's Golden Rule

The stability and dynamics of almost strong zero and π modes in weakly nonintegrable Floquet spin chains are investigated. Such modes can also be viewed as localized Majorana modes at the edge of a topological superconductor. Perturbation theory in the strength of integrability breaking interaction J z is employed to estimate the decay rates of these modes, and compared to decay rates obtained from exact diagonalization. Here, the structure of the perturbation theory and thus the lifetime of the modes is governed by the conservation of quasienergy modulo 2π/T, where T is the period of the Floquet system. If there are 4n – 1 bulk excitations whose quasienergies add up to zero (or π/T for a π mode), one obtains a decay channel of the Majorana mode with a decay rate proportional to $J$$^{2n}_{z}$. Thus the lifetime is sensitively controlled by the width of the single-particle Floquet bands. For regimes where the decay rates are quadratic in J z , an analytic expression for the decay rate in terms of an infinite temperature autocorrelation function of the integrable model is derived, and shown to agree well with exact diagonalization.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗