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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 757 records · Page 42
All sourcesNASA NTRSDOE OSTI
NASA NTRS1976

Polyatomic molecule vibrations

Polyatomic molecule vibrations are analyzed as harmonic vibrations along normal coordinates. The energy eigenvalues are found for linear and nonlinear symmetric triatomic molecules for valence bond models of the potential function with arbitrary coupling coefficients; such models can usually be fitted to observed energy levels with reasonably good accuracy. Approximate normal coordinates for the H2O molecule are discussed. Degenerate vibrational modes such as occur in CO2 are analyzed and expressions for Fermi resonance between close-lying states of the same symmetry are developed. The bending modes of linear triatomic molecules are expressed in terms of Laguerre polynomials in cylindrical coordinates as well as in terms of Hermite polynomials in Cartesian coordinates. The effects of large-amplitude bending such as occur in the C3 molecule are analyzed, along with anharmonic effects, which split the usually degenerate bending mode energy levels. Finally, the vibrational frequencies, degeneracies, and symmetry properties of XY3, X2Y2, and XY4 type molecules are discussed.

Source record↗
DOE OSTI2020

Selective hybridization between the main band and the superstructure band in the Bi 2 Sr 2 CaCu 2 O 8 + δ superconductor

High-resolution laser-based angle-resolved photoemission measurements have been carried out on Bi 2 Sr 2 CaCu 2 O 8+δ (Bi2212) and Bi 2 Sr 2–x La x CuO 6+δ (Bi2201) superconductors. Unexpected hybridization between the main band and the superstructure band in Bi2212 is clearly revealed. In the momentum space where one main Fermi surface intersects with one superstructure Fermi surface, four bands are observed instead of two. The hybridization exists in both the superconducting state and the normal state, and in Bi2212 samples with different doping levels. Such a hybridization is not observed in Bi2201. This phenomenon can be understood by considering the bilayer splitting in Bi2212, the selective hybridization of two bands with peculiar combinations, and the altered matrix element effects of the hybridized bands. These observations indicate that the origin of the superstructure bands is intrinsic to the CuO 2 planes. Furthermore, understanding physical properties and superconductivity in Bi2212 should consider the complete Fermi surface topology which involves the main bands, the superstructure bands, and their interactions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Three-state harmonic models for photoinduced charge transfer

A widely used strategy for simulating the charge transfer between donor and acceptor electronic states in an all-atom anharmonic condensedphase system is based on invoking linear response theory to describe the system in terms of an effective spin-boson model Hamiltonian. Extending this strategy to photoinduced charge transfer processes requires also taking into consideration the ground electronic state in addition to the excited donor and acceptor electronic states. In this paper, we revisit the problem of describing such nonequilibrium processes in terms of an effective three-state harmonic model. We do so within the framework of nonequilibrium Fermi’s golden rule (NE-FGR) in the context of photoinduced charge transfer in the carotenoid–porphyrin–C 60 (CPC 60 ) molecular triad dissolved in explicit tetrahydrofuran (THF). To this end, we consider different ways for obtaining a three-state harmonic model from the equilibrium autocorrelation functions of the donor–acceptor, donor–ground, and acceptor–ground energy gaps, as obtained from all-atom molecular dynamics simulations of the CPC 60 /THF system. The quantum-mechanically exact time-dependent NE-FGR rate coefficients for two different charge transfer processes in two different triad conformations are then calculated using the effective three-state model Hamiltonians as well as a hierarchy of more approximate expressions that lead to the instantaneous Marcus theory limit. Our results show that the photoinduced charge transfer in CPC 60 /THF can be described accurately by the effective harmonic three-state models and that nuclear quantum effects are small in this system.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Tomography of the gamma-ray sky from cross-correlation with DESI DR2 and unWISE galaxies

We study the origin of extragalactic gamma-ray emission observed by Fermi-LAT, using the cross-correlation of the gamma-ray sky with maps of large-scale structure provided by the DESI and unWISE surveys. Tomographic cross-correlation reveals the bias-weighted redshift distributions of gamma-ray sources. We first illustrate this method by cross-correlating detected gamma-ray point sources with large-scale structure. We find a significant cross-correlation and infer a point source redshift distribution broadly consistent with the distribution of identified optical counterparts previously reported in the literature, as well as a similar linear bias ($b \approx 2$) to massive galaxies that host bright active galactic nuclei. We then study the clustering of the Fermi unresolved gamma-ray background (UGRB), both in auto-correlation and in cross-correlation with large-scale structure. We detect the cross-correlation of the UGRB and LSS at $\sim 10σ$ in total, with highly significant detections from both DESI and unWISE. Our measurements suggest that the redshift distribution of the UGRB is broadly consistent with the redshift distribution of detected point sources. Additionally, we find a relatively weak amplitude for the cross-correlation with large-scale structure at z < 2, suggesting a significant fraction of the UGRB does not come from z < 2 large-scale structure. A natural candidate is contamination of from residual Galactic emission, and our best estimate of the contamination level derived from the UGRB auto-spectrum suggests that the mean bias of UGRB sources is indeed quite similar to the bias of detected Fermi point sources. However, we cannot exclude additional emission from gamma-ray sources at high redshift, z > 2, and we suggest that cross-correlation with tracers at z > 2, including CMB lensing, would be the ideal way to determine the fraction of z > 2 emission.

Krolewski, Alex [Waterloo U., Math. Dept.; Waterlo↗
NASA NTRS2005

Generic Sensor Modeling Using Pulse Method

Recent development of high spatial resolution satellites such as IKONOS, Quickbird and Orbview enable observation of the Earth's surface with sub-meter resolution. Compared to the 30 meter resolution of Landsat 5 TM, the amount of information in the output image was dramatically increased. In this era of high spatial resolution, the estimation of spatial quality of images is gaining attention. Historically, the Modulation Transfer Function (MTF) concept has been used to estimate an imaging system's spatial quality. Sometimes classified by target shapes, various methods were developed in laboratory environment utilizing sinusoidal inputs, periodic bar patterns and narrow slits. On-orbit sensor MTF estimation was performed on 30-meter GSD Landsat4 Thematic Mapper (TM) data from the bridge pulse target as a pulse input . Because of a high resolution sensor s small Ground Sampling Distance (GSD), reasonably sized man-made edge, pulse, and impulse targets can be deployed on a uniform grassy area with accurate control of ground targets using tarps and convex mirrors. All the previous work cited calculated MTF without testing the MTF estimator's performance. In previous report, a numerical generic sensor model had been developed to simulate and improve the performance of on-orbit MTF estimating techniques. Results from the previous sensor modeling report that have been incorporated into standard MTF estimation work include Fermi edge detection and the newly developed 4th order modified Savitzky-Golay (MSG) interpolation technique. Noise sensitivity had been studied by performing simulations on known noise sources and a sensor model. Extensive investigation was done to characterize multi-resolution ground noise. Finally, angle simulation was tested by using synthetic pulse targets with angles from 2 to 15 degrees, several brightness levels, and different noise levels from both ground targets and imaging system. As a continuing research activity using the developed sensor model, this report was dedicated to MTF estimation via pulse input method characterization using the Fermi edge detection and 4th order MSG interpolation method. The relationship between pulse width and MTF value at Nyquist was studied including error detection and correction schemes. Pulse target angle sensitivity was studied by using synthetic targets angled from 2 to 12 degrees. In this report, from the ground and system noise simulation, a minimum SNR value was suggested for a stable MTF value at Nyquist for the pulse method. Target width error detection and adjustment technique based on a smooth transition of MTF profile is presented, which is specifically applicable only to the pulse method with 3 pixel wide targets.

Helder, Dennis L.↗
DOE OSTI2024

Bond length alternation of π -conjugated polymers predicted by the Fermi–Löwdin orbital self-interaction correction method

π-conjugated polymers have been used in a wide range of practical applications, partly due to their unique properties that originate in the delocalization of electrons through the polymer backbone. The level of delocalization can be characterized by the induced bond length alternation (BLA), with shorter BLA connected with strong delocalization and vice versa. The accurate description of this structural parameter can be considered a benchmark for testing the capability of different electronic structure methods for self-interaction error (SIE) removal and electron correlation inclusion. Density functional theory (DFT), in its local or semi-local flavors, suffers from SIE and, thus, underestimates the BLA compared to self-interaction-free methods. In this work, we utilize the Fermi–Löwdin orbital self-interaction correction (FLOSIC) method for one-electron self-interaction removal to characterize the BLA of five oligomers with increasing length extrapolated to the polymeric limit. We compare the self-interaction-free BLA to several DFT approximations, Møller–Plesset second-order perturbation theory (MP2), and the BLA obtained with the domain based local pair natural orbital CCSD(T) [DLPNO-CCSD(T)] approximation. Our findings show that FLOSIC corrects for the small BLA given by (semi-)local DFT approximations, but it tends to overcorrect with respect to CAM-B3LYP, MP2, and DLPNO-CCSD(T).

Chemistry↗
DOE OSTI2024

Giant optical nonlinearity of Fermi polarons in atomically thin semiconductors

In this study, realizing strong nonlinear optical responses is a long-standing goal of both fundamental and technological importance. Recently, substantial efforts have been focused on exploring excitons in solids to achieve nonlinearities even down to few-photon levels. However, a crucial tradeoff arises as strong light–matter interactions require large oscillator strength and short radiative lifetime of excitons, which limits their nonlinearity. Here we experimentally demonstrate strong nonlinear optical responses with large oscillator strength by exploiting the coupling between excitons and carriers in an atomically thin semiconductor. By controlling the electric field and electrostatic doping of trilayer WSe 2 , we observe the hybridization between intralayer and interlayer excitons and the formation of Fermi polarons. Substantial optical nonlinearity is observed under continuous-wave and pulsed laser excitation, where the Fermi polaron resonance blueshifts by as much as ~10 meV. Intriguingly, we observe a remarkable asymmetry in the optical nonlinearity between electron and hole doping, which is tunable by the applied electric field. We attribute these features to the optically induced valley polarization due to the interactions between excitons and free charges. Our results establish atomically thin heterostructures as a highly versatile platform for engineering nonlinear optical response with applications to classical and quantum optoelectronics.

2d materials↗
NASA NTRS1984

High time resolution studies of upstream ions

The influence of phi, the angle between the interplanetary magnetic field and the earth-sun vector on ions and electrons in the earth's bow shock, was investigated in terms of ISEE 2 data. A small phi was associated with intermediate energy upstream ions and reduced populations of low energy, about 1.6 keV, ion fluxes. The magnitude of phi was closely related to particular, constant energy levels, e.g., a phi of 40 deg and an energy of 30 keV and a phi of 75 deg and an energy of 6 keV. Ion fluxes are high in the angles form 60-80 deg and feature energies of 55-280 keV. The acceleration process up to the high energy levels in the 1-3 min interval from upstream to downstream occurs more rapidly than could be accounted for by a first-order Fermi process.

Anderson, K. A.↗
DOE OSTI2020

Strongly Correlated Charge Density Wave in La 2 – x Sr x CuO 4 Evidenced by Doping-Dependent Phonon Anomaly

The discovery of charge-density-wave-related effects in the resonant inelastic x-ray scattering spectra of cuprates holds the tantalizing promise of clarifying the interactions that stabilize the electronic order. In this paper, we report a comprehensive resonant inelastic x-ray scattering study of La 2 – x Sr x CuO 4 finding that charge-density wave effects persist up to a remarkably high doping level of x = 0.21 before disappearing at x = 0.25 . The inelastic excitation spectra remain essentially unchanged with doping despite crossing a topological transition in the Fermi surface. This indicates that the spectra contain little or no direct coupling to electronic excitations near the Fermi surface, rather they are dominated by the resonant cross section for phonons and charge-density-wave-induced phonon softening. We interpret our results in terms of a charge-density wave that is generated by strong correlations and a phonon response that is driven by the charge-density-wave-induced modification of the lattice.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

The effect of elastic strains on the adsorption energy of H, O, and OH in transition metals

The influence of elastic strains on the adsorption of H, O, and OH on the (111) surfaces of 8 fcc (Ni, Cu, Pd, Ag, Pt, Au, Rh, Ir) and on the (0001) surfaces of 3 hcp (Co, Zn, Cd) transition metals was analyzed by means of density functional theory calculations. To this end, surface slabs were subjected to different strain states (uniaxial, biaxial, shear, and a combination of them) up to strains dictated by the mechanical stability limits indicated by phonon calculations. It was found that the adsorption energy followed the predictions of the d-band theory but – surprisingly – the variations in the adsorption energy only depended on the area of the adsorption hole and not on the particular elastic strain tensor applied to achieve this area. The analysis of the electronic structure showed that the applied strains did not modify the shape of the Projected Density of States (PDOS) of the d-orbitals of the transition metals but only led to a shift in the energy levels. Moreover, the presence of the adsorbates on the surfaces led to negligible changes in the PDOS. Thus, the adsorption energies were a function of the Fermi energy which in turn was associated with the change of the area of the adsorption through a general linear law that was valid for all metals. Furthermore, the information in this paper allows the immediate and accurate estimation of the effect of any elastic strain on the adsorption energies of H, O, and OH in 11 transition metals with more than half-filled d-orbitals.

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

The multiwavelength view of shocks in the fastest nova V1674 Her

Classical novae are shock-powered multiwavelength transients triggered by a thermonuclear runaway on an accreting white dwarf. V1674 Her is the fastest nova ever recorded (time to declined by two magnitudes is t 2 = 1.1 d) that challenges our understanding of shock formation in novae. We investigate the physical mechanisms behind nova emission from GeV γ-rays to cm-band radio using coordinated Fermi-LAT, NuSTAR, Swift, and VLA observations supported by optical photometry. Fermi-LAT detected short-lived (18 h) 0.1–100 GeV emission from V1674 Her that appeared 6 h after the eruption began; this was at a level of (1.6 ± 0.4) × 10 −6 photons cm −2 s −1 . Eleven days later, simultaneous NuSTAR and Swift X-ray observations revealed optically thin thermal plasma shock-heated to k $T$ shock = 4 keV. The lack of a detectable 6.7 keV Fe Kα emission suggests super-solar CNO abundances. The radio emission from V1674 Her was consistent with thermal emission at early times and synchrotron at late times. The radio spectrum steeply rising with frequency may be a result of either free-free absorption of synchrotron and thermal emission by unshocked outer regions of the nova shell or the Razin–Tsytovich effect attenuating synchrotron emission in dense plasma. The development of the shock inside the ejecta is unaffected by the extraordinarily rapid evolution and the intermediate polar host of this nova.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Deep Search for Gamma-Ray Emission from the Accreting X-Ray Pulsar 1A 0535+262

Binary systems are a well-established subclass of gamma-ray sources. The high mass X-ray binary pulsar 1A 0535+262 has been considered to be a possible gamma-ray emitter for a long time, although former gamma-ray searches using the Fermi Large Area Telescope (LAT) and VERITAS data resulted in upper limits only. We aim at a deep search for gamma-ray emission and pulsations from 1A 0535+262 using more than 13 yr of Fermi-LAT data. The analysis was performed for both the whole Fermi-LAT data set, as well as for the X-ray outbursts that 1A 0535+262 has experienced since the launch of Fermi. Various X-ray observations have been used to generate the ephemeris for the pulsation search. We also investigate the long-term gamma-ray flux variability and perform orbital phase-resolved analysis for the outbursts. We did not detect any steady or pulsed gamma-ray emission from 1A 0535+262 during the whole Fermi-LAT mission span or its X-ray outbursts. We thus derived the deepest gamma-ray luminosity upper limits to date at the 95% confidence level to be around (2.3–4.7) × 10 32 erg s -1 depending on different spectral indices assumed, which results in a ratio of L γ to L X (2–150 keV) being (1.9–3.9) × 10 -6 .

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1983

Line positions and strengths in the /001/, /110/, and /030/ bands of HDO

A Fourier transform spectrometer of 0.01/cm resolution has been used to study the vibration-rotation spectrum of HDO in the 3250-4370/cm region, and a nonlinear least squares fitting technique has been employed in measurements of the strengths, positions and pressure-broadening parameters of over 1400 lines. In addition to determining values of both the ground state levels and levels in the (001), (110), and (030) states, an analysis is undertaken of the strengths of 953 lines in order to establish band strengths, F factor coefficients, and Fermi interaction parameters. Detailed results are presented in tabular form.

Toth, R. A.↗
DOE OSTI2023

Loop-current charge density wave driven by long-range Coulomb repulsion on the kagomé lattice

Recent experiments on vanadium-based nonmagnetic kagomé metals A⁢V 3 ⁢Sb 5 ⁢(A=K,Rb,Cs) revealed evidence for possible spontaneous time-reversal symmetry (TRS) breaking in the charge density wave (CDW) ordered state. The long-sought-after quantum order of loop currents has been suggested as a candidate for the TRS breaking state. However, a microscopic model for the emergence of the loop-current CDW due to electronic correlations is still lacking. Here, in this work, we calculate the susceptibility of the real and imaginary bond orders on the kagomé lattice near van Hove filling, and reveal the importance of next-nearest-neighbor Coulomb repulsion V 2 in triggering the instability toward imaginary bond ordered CDW. The concrete effective single-orbital t–V 1 –V 2 model on the kagomé lattice is then studied, where t and V 1 are the hopping and Coulomb repulsion on the nearest-neighbor bonds. We obtain the mean-field ground states, analyze their properties, and determine the phase diagram in the plane spanned by V 1 and V 2 at van Hove filling. The region dominated by V 1 is occupied by a 2⁢a 0 ×2⁢a 0 real CDW insulator with the inverse of Star-of-David (ISD) bond configuration. Increasing V 2 indeed drives a first-order transition from ISD to stabilized loop-current insulators that exhibit four possible current patterns of different topological properties, leading to orbital Chern insulators. We then extend these results away from van Hove filling and show that electron doping helps the stabilization of loop currents, and gives rise to doped orbital Chern insulators with emergent Chern Fermi pockets carrying large Berry curvature and orbital magnetic moment. Our findings provide a concrete model realization of the loop-current Chern metal at the mean-field level for the TRS breaking normal state of the kagomé superconductors.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Spontaneous Valley Polarization of Interacting Carriers in a Monolayer Semiconductor

Here, we report magnetoabsorption spectroscopy of gated WSe 2 monolayers in high magnetic fields up to 60 T. When doped with a 2D Fermi sea of mobile holes, well-resolved sequences of optical transitions are observed in both σ ± circular polarizations, which unambiguously and separately indicate the number of filled Landau levels (LLs) in both K and K ' valleys. This reveals the interaction-enhanced valley Zeeman energy, which is found to be highly tunable with hole density p . We exploit this tunability to align the LLs in K and K ' , and find that the 2D hole gas becomes unstable against small changes in LL filling and can spontaneously valley polarize. These results cannot be understood within a single-particle picture, highlighting the importance of exchange interactions in determining the ground state of 2D carriers in monolayer semiconductors.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Indirect searches for dark matter bound state formation and level transitions

Indirect searches for dark matter (DM) have conventionally been applied to the products of DM annihilation or decay. If DM couples to light force carriers, however, it can be captured into bound states via dissipation of energy that may yield detectable signals. We extend the indirect searches to DM bound state formation and transitions between bound levels, and constrain the emission of unstable dark photons. Our results significantly refine the predicted signal flux that could be observed in experiments. As a concrete example, we use Fermi-LAT dwarf spheroidal observations to obtain constraints in terms of the dark photon mass and energy which we use to search for the formation of stable or unstable bound states.

Baldes, Iason↗
DOE OSTI2025

Mapping the cosmic gamma-ray horizon: the 1CGH catalogue of Fermi -LAT detections above 10 GeV

ABSTRACT We present the First Cosmic Gamma-ray Horizon (1CGH) catalogue, featuring $\gamma$-ray detections above 10 GeV based on 16 yr of observations with the Fermi Large Area Telescope (Fermi-LAT) satellite. After carefully selecting a sample of blazars and blazar candidates from catalogues in the literature, we performed a binned likelihood analysis and identified 2791 $\gamma$-ray emitters above 10 GeV, at >3$\sigma$ level, including 62 that are new $\gamma$-ray detections. For each source, we estimated the mean energy of the highest energy bin and analysed them in the context of the cosmic gamma-ray horizon. By adopting a reference model for the extragalactic background light (EBL), we identified a subsample of 525 sources where moderate to severe $\gamma$-ray absorption could be detected across the redshift range of 0–3. This work provides the most up-to-date compilation of detections above 10 GeV, along with their redshift information. We condense extensive results from the literature, including reports on observational campaigns dedicated to blazars and $\gamma$-ray sources, thereby delivering an unprecedented review of the redshift information for sources detected above 10 GeV. Additionally, we highlight key 1CGH sources where redshift information remains incomplete, offering guidance for future optical observation campaigns. The 1CGH catalogue aims to track the most significant sources for studying the $\gamma$-ray transparency of the Universe. Furthermore, it provides a targeted subsample where the EBL optical depth, $\tau _{(E,z)}$, can be robustly measured using Fermi-LAT data.

Arsioli, Bruno (ORCID:0000000181666602)↗
DOE OSTI2021

Search For Electron-Antineutrinos Associated With 2 Gravitational-Wave Events GW150914, GW151012, GW151226, 3 GW170104, GW170608, GW170814, and GW170817 at Daya Bay

Providing a possible connection between neutrino emission and gravitational-wave (GW) bursts is important to our understanding of the physical processes that occur when black holes or neutron stars merge. In the Daya Bay experiment, using the data collected from December 2011 to August 2017, a search has been performed for electron-antineutrino signals coinciding with detected GW events, including GW150914, GW151012, GW151226, GW170104, GW170608, GW170814, and GW170817. We used three time windows of ±10 s, ±500 s, and ±1000 s relative to the occurrence of the GW events, and a neutrino energy range of 1.8 to 100 MeV to search for correlated neutrino candidates. The detected electron-antineutrino candidates are consistent with the expected background rates for all the three time windows. Assuming monochromatic spectra, we found upper limits (90% confidence level) on electron-antineutrino fluence of (1.13 - 2.44)×1011 cm-2 at 5 MeV to 8.0×107cm-2at 100 MeV for the three timewindows. Under the assumption of a Fermi-Dirac spectrum, the upper limits were found to be (5.4 - 7.0)×109 cm-2 for the three time windows.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗