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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 937 records · Page 52
All sourcesNASA NTRSDOE OSTI
NASA NTRS2005

Electronic Transport through Self Assembled Thiol Molecules: Effect of Monolayer Order, Dynamics and Temperature

We present the charge transport and tunneling conductance of self assembled organic thiol molecules and discuss the influence of order and dynamics in the monolayer on the transport behavior and the effect of temperature. Conjugated thiol molecular wires and organometals such as terpyridine metal complexes provide a new platform for molecular electronic devices and we study their self assembly on Au(111) substrates by the scanning tunneling microscope. Determining the organization of the molecule and the ability to control the nature of its interface with the substrate is important for reliable performance of the molecular electronic devices. By concurrent scanning tunneling microscopy and spectroscopy studies on SAMs formed from oligo (phenelyne ethynelyne) monolayers with and without molecular order, we show that packing and order determine the response of a self assembled monolayer (SAM) to competing interactions. Molecular resolution STM imaging in vacuum shows that the OPES adopt an imcommensurate SAM structure on Au(111) with a rectangular unit cell. Tunneling spectroscopic measurements were performed on the SAM as a function of junction resistance. STS results show that the I-Vs are non linear and asymmetric due to the inherent asymmetry in the molecular structure, with larger currents at negative sample biases. The asymmetry increases with increasing junction resistance due to the asymmetry in the coupling to the leads. This is brought out clearly in the differential conductance, which also shows a gap at the Fermi level. We also studied the effect of order and dynamics in the monolayer on the charge transport and found that competing forces between the electric field, intermolecular interactions, tip-molecule physisorption and substrate-molecule chemisorption impact the transport measurements and its reliability and that the presence of molecular order is very important for reproducible transport measurements. Thus while developing new electronic platforms based on molecules, it is important to have a good control of the molecule-substrate interface, for the devices to perform reliably. While such a control would minimize fluctuations and dynamics in the ensemble, the real challenge is to develop device architectures that are tolerant to fluctuations, since they cannot be totally eliminated in these low dimensional soft systems. Results of temperature dependent STS measurements will also be discussed.

Dholakia, Geetha↗
DOE OSTI2017

Revealing the Coulomb interaction strength in a cuprate superconductor

Here, we study optimally doped Bi 2 Sr 2 Ca 0.92 Y 0.08 Cu 2 O 8 + δ (Bi2212) using angle-resolved two-photon photoemission spectroscopy. Three spectral features are resolved near 1.5, 2.7, and 3.6 eV above the Fermi level. By tuning the photon energy, we determine that the 2.7-eV feature arises predominantly from unoccupied states. The 1.5- and 3.6-eV features reflect unoccupied states whose spectral intensities are strongly modulated by the corresponding occupied states. These unoccupied states are thus consistent with the prediction from a cluster perturbation theory based on the single-band Hubbard model. Through this comparison, a Coulomb interaction strength U of 2.7 eV is extracted. Our study complements equilibrium photoemission spectroscopy and provides a direct spectroscopic measurement of the unoccupied states in cuprates. The determined Coulomb U indicates that the charge-transfer gap of optimally doped Bi2212 is 1.1 eV.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

On the theory of nonhomogeneous nonequilibrium superconductivity in 2D systems with massless fermions

Here we analyze static and nonequilibrium superconducting properties of a 2D relativistic-like model system with local electron-electron interaction, Rashba spin-orbit interaction αR in presence of time-dependent in-plane magnetic field H(t). It is shown that similar to the 2D case with ordinary massive quasiparticle dispersion ε(k)~|k| 2 at large fields, such a system demonstrates a nonhomogeneous superconducting stripe phase with the order parameter Δ(r)=Δ(0)cos(2[μ B B×r]n/$\hbarυ_F$) (B is the magnetic induction, υF is the Fermi velocity, n is the normal to the plane, μ B is the Bohr magneton, and αR$\ll$υF) where the stripes are oriented along the B direction. In the considered system, the inter-stripe period L and the magnitude of the magnetic field B are related by a universal relation BL=$\hbarυ_F$/μ B ≃0.714∙10 -4 Tm. Contrary to the case of massive quasiparticles, where the condition α R ~υ F can be, in principle, satisfied by increasing α R or by charge doping (Fermi velocity decreasing), in a relativistic-like system, where υF is doping-independent and one-two orders of magnitude larger than typical Fermi velocity in the “standard” 2D systems, the stripe phase can be the ground state at a rather low doping level. We also analyzed the nonequilibrium properties of the system with a focus on the melting of the stripe order (when the magnetic field is quenched to a lower value) and stripe dynamics (when the field is rotated by 90° degrees) and found several notable results. In particular, it was shown that the stripe domains melt according to law R~1$\sqrt{t}$ at initial times, while at longer times they shrink exponentially. In the case of the flipped magnetic field, the stripe orientation gradually turns from x- to y-direction, and the intermediate “crossed-stripe” phase takes place during times of order of picoseconds. Such a crossed phase is built of periodic superconducting bubbles that potentially may have applications in modern ultrafast superconducting technologies.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Comparison of GW band structure to semiempirical approach for an FeSe monolayer

We present the G 0 W 0 band structure, core levels, and deformation potential of monolayer FeSe in the paramagnetic phase based on a starting mean field of the Kohn-Sham density functional theory (DFT) with the Perdew, Burke, and Ernzerhof functional. We find the GW correction increases the bandwidth of the states forming the M pocket near the Fermi energy, while leaving the Γ pocket roughly unchanged. We then compare the G 0 W 0 quasiparticle band energies with the band structure from a simple empirical + A approach, which was recently proposed to capture the renormalization of the electron-phonon interaction going beyond DFT in FeSe, when used as a starting point in density functional perturbation theory. We show that this empirical correction succeeds in approximating the GW nonlocal and dynamical self-energy in monolayer FeSe and reproduces the GW band structure near the Fermi surface, the core energy levels, and the deformation potential (electron-phonon coupling).

36 MATERIALS SCIENCE↗
DOE OSTI2014

Relativistic self-focusing of ultra-high intensity X-ray laser beams in warm quantum plasma with upward density profile

The results of a numerical study of high-intensity X-ray laser beam interaction with warm quantum plasma (WQP) are presented. By means of an upward ramp density profile combined with quantum factors specially the Fermi velocity, we have demonstrated significant relativistic self-focusing (RSF) of a Gaussian electromagnetic beam in the WQP where the Fermi temperature term in the dielectric function is important. For this purpose, we have considered the quantum hydrodynamics model that modifies refractive index of inhomogeneous WQPs with the inclusion of quantum correction through the quantum statistical and diffraction effects in the relativistic regime. Also, to better illustration of the physical difference between warm and cold quantum plasmas and their effect on the RSF, we have derived the envelope equation governing the spot size of X-ray laser beam in Q-plasmas. In addition to the upward ramp density profile, we have found that the quantum effects would be caused much higher oscillation and better focusing of X-ray laser beam in the WQP compared to that of cold quantum case. Our computational results reveal the importance of the use of electrons density profile and Fermi speed in enhancing self-focusing of laser beam.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

On the statistical and transport properties of a non-dissipative Fermi-Ulam model

The transport and diffusion properties for the velocity of a Fermi-Ulam model were characterized using the decay rate of the survival probability. The system consists of an ensemble of non-interacting particles confined to move along and experience elastic collisions with two infinitely heavy walls. One is fixed, working as a returning mechanism of the colliding particles, while the other one moves periodically in time. The diffusion equation is solved, and the diffusion coefficient is numerically estimated by means of the averaged square velocity. Our results show remarkably good agreement of the theory and simulation for the chaotic sea below the first elliptic island in the phase space. From the decay rates of the survival probability, we obtained transport properties that can be extended to other nonlinear mappings, as well to billiard problems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Simple hydrogenic estimates for the exchange and correlation energies of atoms and atomic ions, with implications for density functional theory

Exact density functionals for the exchange and correlation energies are approximated in practical calculations for the ground-state electronic structure of a many-electron system. An important exact constraint for the construction of approximations is to recover the correct non-relativistic large-Z expansions for the corresponding energies of neutral atoms with atomic number Z and electron number N = Z, which are correct to leading order (–0.221 Z 5/3 and –0.021 Z ln Z respectively) even in the lowest-rung or local density approximation. We find that hydrogenic densities lead to E x (N,Z) ≈ –0.354 N 2/3 Z (as known before only for Z >> N >> 1) and E c ≈ –0.02 N ln N . These asymptotic estimates are most correct for atomic ions with large N and Z >> N, but we find that they are qualitatively and semi- quantitatively correct even for small N and for N ≈ Z. The large-N asymptotic behavior of the energy is pre-figured in small-N atoms and atomic ions, supporting the argument that widely-predictive approximate density functionals should be designed to recover the correct asymptotics. Here, it is shown that the exact Kohn-Sham correlation energy, when calculated from the pure ground-state wavefunction, should have no contribution proportional to Z in the Z → ∞ limit for any fixed N.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Hund’s flat band in a frustrated spinel oxide

Electronic flat bands associated with quenched kinetic energy and heavy electron mass have attracted great interest for promoting strong electronic correlations and emergent phenomena such as high-temperature charge fractionalization and superconductivity. Intense experimental and theoretical research has been devoted to establishing the rich nontrivial metallic and heavy fermion phases intertwined with such localized electronic states. Here, in this study, we investigate the transition metal oxide spinel LiV 2 O 4 , an enigmatic heavy fermion compound lacking localized f orbital states. We use angle-resolved photoemission spectroscopy and dynamical mean-field theory to reveal a kind of correlation-induced flat band with suppressed interatomic electron hopping arising from intra-atomic Hund’s coupling. The appearance of heavy quasiparticles is ascribed to a proximate orbital-selective Mott state characterized by fluctuating local moments as evidenced by complementary magnetotransport measurements. The spectroscopic fingerprints of long-lived quasiparticles and their disappearance with increasing temperature further support the emergence of a high-temperature “bad” metal state observed in transport data. This work resolves a long-standing puzzle on the origin of heavy fermion behavior and unconventional transport in LiV 2 O 4 . Simultaneously, it opens a path to achieving flat bands through electronic interactions in d-orbital systems with geometrical frustration, potentially enabling the realization of exotic phases of matter such as the fractionalized Fermi liquids.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Quantum oscillations in the field-induced ferromagnetic state of MnBi 2-x Sb x Te 4

The intrinsic antiferromagnetic topological insulator MnBi2Te4 undergoes a metamagnetic transition in a c-axis magnetic field. It has been predicted that ferromagnetic MnBi2Te4 is an ideal Weyl semimetal with a single pair of Weyl nodes. Here we report measurements of quantum oscillations detected in the field-induced ferromagnetic phase of MnBi 2-x Sb x Te 4 , where Sb substitution tunes the majority carriers from electrons to holes. Single-frequency Shubnikov–de Haas oscillations were observed in a wide range of Sb concentrations (0.54≤x≤1.21). The evolution of the oscillation frequency and the effective mass shows reasonable agreement with the Weyl semimetal band structure of ferromagnetic MnBi 2 Te 4 predicted by density functional calculations. Intriguingly, the quantum oscillation frequency shows a strong temperature dependence, indicating that the electronic structure depends sensitively on magnetism.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Type-II Dirac cones and electron-phonon interaction in monolayer biphenylene from first-principles calculations

In this work, we report a first-principles investigation of electronic structure, topological bands, and electron-phonon interactions in metallic biphenylene sheets. Biphenylene is a recently synthesized sp 2 -bonded carbon allotrope. We find coupling of electrons at the Fermi surface to very high frequency carbon-derived phonons, analogous to superconducting MgB 2 . This leads to low-temperature weak coupling superconductivity due to an unusual combination of exceptionally large logarithmically averaged phonon frequency ω log =1369 K and moderate electron-phonon coupling. The electronic structure shows a two-band Fermi surface dominated by C p z orbitals and a pair of type-II tilted Dirac cones along the Γ-Y line at the Brillouin zone boundary. Berry curvature and edge-state calculations show that monolayer biphenylene is a two-dimensional $\mathbb{Z}$ 2 topological material. Thus, monolayer biphenylene is predicted to be a topological superconductor based on C p orbitals and high-frequency phonons.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Status of Measuring Cross Sections of Hadrons on Argon with ProtoDUNE-SP

ProtoDUNE Single-Phase is a 700-ton liquid argon detector operated in the CERN Neutrino Platform from 2018 to 2020. It is part of the Deep Underground Neutrino Experiment (DUNE), a long-baseline neutrino oscillation experiment with a 40 kT liquid argon far detector to be built at the Sanford Underground Research Facility and a near detector, with both argon and non-argon detector technologies, to be hosted at the Fermi National Accelerator Laboratory. A critical uncertainty to understand in the neutrino oscillation program of DUNE is the uncertainty on final state interactions, either reaction or elastic, of various hadrons on argon since the scattering of neutrino-induced hadrons off argon bias the hadron's measured energy. It can also prevent algorithms from identifying the hadron's particle type. Protons, kaons, and pions from the beam are especially important for the DUNE neutrino program as they represent common final state particles in neutrino interactions off a nucl eus. Therefore, ProtoDUNE is analyzing the test beam data to measure cross sections of pions, protons, and kaons on argon, aiming to tune parameters that model charged particle scattering off argon. This talk will discuss the data-taking program for ProtoDUNE and an overview of the status and results of measuring cross sections of pions, protons, and kaons on argon. It will conclude with a brief overview of how these measurements can be used for future liquid argon neutrino detectors.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1983

First-order Fermi acceleration in solar flares as a mechanism for the second-step acceleration of prompt protons and relativistic electrons

Solar flare data from June 27, 1980 balloon-based observations were studied in terms of the hard X ray component. A temporal delay of 3 sec was observed for the X ray emissions above 235 keV. The delay occurred relative to the low-energy electrons and indicated a second acceleration stage. An estimation of the acceleration rate of the first-order Fermi process operating in a closed flare loop was found to be in agreement with the resulting data, including the acceleration of both protons and relativistic electrons. Additional support for the first-order Fermi process is noted in the fact that flares generally occur in magnetic loops, a condition which allows energetic particles to continually interact with the upward moving shock fronts. A correlation has also been observed between the delay times and the H-alpha areas, encouraging the interpretation that the delay times are the shock transit times.

Bai, T.↗
NASA NTRS1983

Active galaxies and the diffuse gamma-ray background

Active galaxies are shown to account for the observed gamma ray background radiation if a steepening of the spectra above about 100 keV is present. An analytical model is discussed in which protons undergo Fermi acceleration at a shock in a spherical accretion flow onto a massive black hole. Relativistic protons with power law spectra, nuclear interactions producing gamma rays from neutal pion decay and electrons from pion-mu meson-electron decay, with a power law spectrum above several hundred MeV, synchrotron and inverse Compton losses steepening the electron spectrum, a photon spectrum close to the pion gamma spectrum and a high-energy gamma ray spectrum steepened by photon-photon pair production interactions with X rays are covered in the model. Comparisons are made with HEAO 2 data on active galaxies, which have estimated luminosities and radii consistent with the compactness necessary for producing the steepening predicted by the model. The active galaxies spectra would be described by a spherical accretion-shock model.

Kazanas, D.↗
DOE OSTI2025

NOvA Sterile Neutrino Search with Additional Systematic Constraints

The NOvA experiment measures neutrino oscillations in a nearly pure muon neutrino beam. The neutral current (NC) and the muon neutrino charged current (CC) interaction disappearance are studied to search for active-to-sterile neutrino oscillations. NOvA consists of two functionally identical detectors placed 14 mrad off-axis of the Fermi National Accelerator Laboratory's NuMI beamline. The Near Detector (ND) is located 100 meters underground on-site at Fermilab, while the Far Detector (FD) is situated on the surface 810 kilometers away at Ash River, Minnesota. The NuMI beam is capable of operating in either forward or reverse horn current modes, producing predominantly neutrino or antineutrino beams, respectively. For this analysis, a simultaneous near and far detector joint fit approach was utilized. Systematic uncertainties constrain the ND while the statistical uncertainties constrain the FD. In addition to the dual baseline approach, the neutrino-on-electron elastic scattering sample was included. This interaction is advantageous as it is subject to minimal cross-section uncertainties, which will help reduce degeneracies between other uncertainty categories. This thesis presents the sterile neutrino oscillation sensitivity results using 27.2e+20 POT in FHC mode, 12.6e+20 in RHC mode, with the nu-on-e sample of 13.6e+20 POT in FHC.

Oh, Haejun [Cincinnati U.]↗
DOE OSTI2012

Fermi-LAT Discovery of Extended Gamma-Ray Emission in the Direction of Supernova Remnant W51C

The discovery of bright gamma-ray emission coincident with supernova remnant (SNR) W51C is reported using the Large Area Telescope (LAT) onboard the Fermi Gamma-ray Space Telescope. W51C is a middle-aged remnant ({approx}10{sup 4} yr) with intense radio synchrotron emission in its shell and known to be interacting with a molecular cloud. The gamma-ray emission is spatially extended, broadly consistent with the radio and X-ray extent of SNR W51C. The energy spectrum in the 0.2-50 GeV band exhibits steepening toward high energies. The luminosity is greater than 1 x 10{sup 36} erg s{sup -1} given the distance constraint of D > 5.5 kpc, which makes this object one of the most luminous gamma-ray sources in our Galaxy. The observed gamma-rays can be explained reasonably by a combination of efficient acceleration of nuclear cosmic rays at supernova shocks and shock-cloud interactions. The decay of neutral p mesons produced in hadronic collisions provides a plausible explanation for the gamma-ray emission. The product of the average gas density and the total energy content of the accelerated protons amounts to {bar n}{sub H} W{sub p} {approx_equal} 5 x 10{sup 51} (D/6 kpc){sup 2} erg cm{sup -3}. Electron density constraints from the radio and X-ray bands render it difficult to explain the LAT signal as due to inverse Compton scattering. The Fermi LAT source coincident with SNR W51C sheds new light on the origin of Galactic cosmic rays.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Van der Waals metal-semiconductor junction: Weak Fermi level pinning enables effective tuning of Schottky barrier

Two-dimensional (2D) semiconductors have shown great potential for electronic and optoelectronic applications. However, their development is limited by a large Schottky barrier (SB) at the metal-semiconductor junction (MSJ), which is difficult to tune by using conventional metals because of the effect of strong Fermi level pinning (FLP). We show that this problem can be overcome by using 2D metals, which are bounded with 2D semiconductors through van der Waals (vdW) interactions. This success relies on a weak FLP at the vdW MSJ, which is attributed to the suppression of metal-induced gap states. Consequently, the SB becomes tunable and can vanish with proper 2D metals (for example, H-NbS2). This work not only offers new insights into the fundamental properties of heterojunctions but also uncovers the great potential of 2D metals for device applications.

14 SOLAR ENERGY↗
DOE OSTI2016

Nanoscale structural oscillations in perovskite oxides induced by oxygen evolution

Understanding the interaction between water and oxides is critical for many technological applications, including energy storage, surface wetting/self-cleaning, photocatalysis and sensors. In this paper, we report observations of strong structural oscillations of Ba 0.5 Sr 0.5 Co 0.8 Fe 0.2 O 3$-$δ (BSCF) in the presence of both H 2 O vapour and electron irradiation using environmental transmission electron microscopy. These oscillations are related to the formation and collapse of gaseous bubbles. Electron energy-loss spectroscopy provides direct evidence of O 2 formation in these bubbles due to the incorporation of H 2 O into BSCF. SrCoO 3$-$δ was found to exhibit small oscillations, while none were observed for La 0.5 Sr 0.5 CoO 3$-$δ and LaCoO 3 . The structural oscillations of BSCF can be attributed to the fact that its oxygen 2p-band centre is close to the Fermi level, which leads to a low energy penalty for oxygen vacancy formation, high ion mobility, and high water uptake. This work provides surprising insights into the interaction between water and oxides under electron-beam irradiation.

25 ENERGY STORAGE↗
DOE OSTI2013

Toward a comprehensive model for feedback by active galactic nuclei: New insights from M87 observations by LOFAR, Fermi, and H.E.S.S

Feedback by active galactic nuclei (AGNs) appears to be critical in balancing radiative cooling of the low-entropy gas at the centers of galaxy clusters and in mitigating the star formation of elliptical galaxies. New observations of M87 enable us to put forward a comprehensive model for the physical heating mechanism. Low-frequency radio observations by LOFAR revealed the absence of fossil cosmic-ray (CR) electrons in the radio halo surrounding M87. This puzzle can be resolved by accounting for the CR release from the radio lobes and the subsequent mixing of CRs with the dense ambient intracluster gas, which thermalizes the electrons on a timescale similar to the radio halo age of 40 Myr. Hadronic interactions of similarly injected CR protons with the ambient gas should produce an observable gamma-ray signal in accordance with the steady emission of the low state of M87 detected by Fermi and H.E.S.S. Hence, we normalize the CR population to the gamma-ray emission, which shows the same spectral slope as the CR injection spectrum probed by LOFAR, thereby supporting a common origin. We show that CRs, which stream at the Alfvén velocity with respect to the plasma rest frame, heat the surrounding thermal plasma at a rate that balances that of radiative cooling on average at each radius. However, the resulting global thermal equilibrium is locally unstable and allows for the formation of the observed cooling multi-phase medium through thermal instability. Provided that CR heating balances cooling during the emerging 'cooling flow', the collapse of the majority of the gas is halted around 1 keV—in accordance with X-ray data. We show that both the existence of a temperature floor and the similar radial scaling of the heating and cooling rates are generic predictions of the CR heating model.

79 ASTRONOMY AND ASTROPHYSICS↗