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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 1,027 records · Page 57
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Existence of a flat band in highly correlated metal BaCo 2 P 2

We report on the observation of a flat band situated at the Fermi level E F along with the structural, electrical transport, and magnetic properties of BaCo 2 P 2 that crystallizes in the ThCr 2 Si 2 -type body-center tetragonal structure. This compound has the largest inter-layer pnictide (Pn) distance d Pn–Pn as well as the largest c/a ratio among all the known ACo 2 Pn 2 (A = alkaline earth metal) compounds, where a and c are the tetragonal lattice parameters. Hence, the magnetic and electronic properties of this compound are expected to have a quasi-two-dimensional character. Despite the evidence of the presence of sizable magnetic interactions, magnetic susceptibility χ(T) of BaCo 2 P 2 does not show magnetic ordering down to 1.8 K. The material shows good metallic conduction with a large residual resistivity ratio ρ 300 K /ρ 1.8 K ≈ 70 and a Fermi liquid behavior at low temperature. Kadowaki–Woods ratio R KW of BaCo 2 P 2 suggests the presence of sizable electronic correlations within this system. Additionally, a large many-body enhancement of 2.3 of the experimental density of states D γ (E F ) over the band-structure D band (E F ) is inferred to arise from sizable electron-electron and/or electron-phonon interactions leading to a substantial deviation from the free-electron behavior.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Kohn anomalies and phonon anharmonicity in iridium

Elemental iridium presents surprising challenges for both inelastic neutron scattering (INS) and theoretical thermal transport calculations due to its high neutron absorption cross-section and strong electron-phonon interactions, respectively. Here, in this study, we overcome these challenges to measure temperature-dependent phonon dispersion curves, compare these with calculations based on density functional theory (DFT), and ultimately examine the electron-phonon limited transport behaviors of this material. Our DFT calculations demonstrate Kohn anomalies, near the 𝐾 point of the iridium Brillouin zone, indicating coupling between electrons and phonons. Strong electron-phonon coupling can compete with anharmonic effects to determine electrical and thermal transport behaviors and make the Kohn anomalies challenging to observe. Nonetheless, our INS measurements map these anomalies and other dispersion features over the Brillouin zone from 100 to 700 K. These measurements also uncover unexpectedly large mode specific Grüneisen parameters obtained from the temperature-dependent phonon energies, highlighting strong anharmonicity in iridium. DFT-based Boltzmann transport calculations demonstrate how anharmonicity and electron-phonon couplings determine electronic and lattice transport behaviors. Furthermore, we correlate the Kohn anomalies with calculated electron-phonon nesting functions, Fermi surfaces, and DFT-derived coupling strengths. This study provides detailed insights into the temperature-dependent mode-resolved lattice dynamics and anharmonicity, transport behavior, and electron-phonon interactions.

DFT↗
DOE OSTI2015

WIMPs at the galactic center

Simple models of weakly interacting massive particles (WIMPs) predict dark matter annihilations into pairs of electroweak gauge bosons, Higgses or tops, which through their subsequent cascade decays produce a spectrum of gamma rays. Intriguingly, an excess in gamma rays coming from near the Galactic center has been consistently observed in Fermi data. A recent analysis by the Fermi collaboration confirms these earlier results. Taking into account the systematic uncertainties in the modelling of the gamma ray backgrounds, we show for the first time that this excess can be well fit by these final states. In particular, for annihilations to (WW, ZZ, hh, tt{sup -bar}), dark matter with mass between threshold and approximately (165, 190, 280, 310) GeV gives an acceptable fit. The fit range for bb{sup -bar} is also enlarged to 35 GeV≲m{sub χ}≲165 GeV. These are to be compared to previous fits that concluded only much lighter dark matter annihilating into b, τ, and light quark final states could describe the excess. We demonstrate that simple, well-motivated models of WIMP dark matter including a thermal-relic neutralino of the MSSM, Higgs portal models, as well as other simplified models can explain the excess.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2016

Sensitivity Projections for Dark Matter Searches with the Fermi Large Area Telescope

The nature of dark matter is a longstanding enigma of physics; it may consist of particles beyond the Standard Model that are still elusive to experiments. Among indirect search techniques, which look for stable products from the annihilation or decay of dark matter particles, or from axions coupling to high-energy photons, observations of the γ -ray sky have come to prominence over the last few years, because of the excellent sensitivity of the Large Area Telescope (LAT) on the Fermi Gamma-ray Space Telescope mission. The LAT energy range from 20 meV to above 300 GeV is particularly well suited for searching for products of the interactions of dark matter particles. In this report we describe methods used to search for evidence of dark matter with the LAT, and review the status of searches performed with up to six years of LAT data. We also discuss the factors that determine the sensitivities of these searches, including the magnitudes of the signals and the relevant backgrounds, considering both statistical and systematic uncertainties. We project the expected sensitivities of each search method for 10 and 15 years of LAT data taking. In particular, we find that the sensitivity of searches targeting dwarf galaxies, which provide the best limits currently, will improve faster than the square root of observing time. Current LAT limits for dwarf galaxies using six years of data reach the thermal relic level for masses up to 120 GeV for the bb̄ annihilation channel for reasonable dark matter density profiles. With projected discoveries of additional dwarfs, these limits could extend to about 250 GeV. With as much as 15 years of LAT data these searches would be sensitive to dark matter annihilations at the thermal relic cross section for masses to greater than 400 GeV (200 GeV) in the bb̄ (τ+τ−) annihilation channels.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2013

Projection-reduction method applied to deriving non-linear optical conductivity for an electron-impurity system

The projection-reduction method introduced by the present authors is known to give a validated theory for optical transitions in the systems of electrons interacting with phonons. In this work, using this method, we derive the linear and first order nonlinear optical conductivites for an electron-impurity system and examine whether the expressions faithfully satisfy the quantum mechanical philosophy, in the same way as for the electron-phonon systems. The result shows that the Fermi distribution function for electrons, energy denominators, and electron-impurity coupling factors are contained properly in organized manners along with absorption of photons for each electron transition process in the final expressions. Furthermore, the result is shown to be represented properly by schematic diagrams, as in the formulation of electron-phonon interaction. Therefore, in conclusion, we claim that this method can be applied in modeling optical transitions of electrons interacting with both impurities and phonons.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

First principles study of the electronic structure of the Ni 2 MnIn / InAs and Ti 2 MnIn / InSb interfaces

We present a first principles study of the electronic and magnetic properties of epitaxial interfaces between the Heusler compounds, Ti 2 MnIn and Ni 2 MnIn, and the III-V semiconductors, InSb and InAs, respectively. We use density functional theory (DFT) with a machine-learned Hubbard U correction determined by Bayesian optimization. Here, we evaluate these interfaces for prospective applications in Majorana-based quantum computing and spintronics. In both interfaces, states from the Heusler penetrate into the gap of the semiconductor, decaying within a few atomic layers. The magnetic interactions at the interface are weak and local in space and energy. Magnetic moments of less than 0.1 µB are induced in the two atomic layers closest to the interface. The induced spin polarization around the Fermi level of the semiconductor decays within a few atomic layers. The decisive factor for the induced spin polarization around the Fermi level of the semiconductor is the spin polarization around the Fermi level in the Heusler, rather than the overall magnetic moment. As a result, the ferrimagnetic narrow-gap semiconductor Ti 2 MnIn induces a more significant spin polarization in the InSb than the ferromagnetic metal Ni 2 MnIn induces in the InAs. This is explained by the position of the transition metal d states in the Heusler with respect to the Fermi level. Based on our results, these interfaces are unlikely to be useful for Majorana devices but could be of interest for spintronics.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Constraints on the Intergalactic Magnetic Field Using Fermi-LAT and H.E.S.S. Blazar Observations

Magnetic fields in galaxies and galaxy clusters are believed to be the result of the amplification of intergalactic seed fields during the formation of large-scale structures in the universe. However, the origin, strength, and morphology of this intergalactic magnetic field (IGMF) remain unknown. Lower limits on (or indirect detection of) the IGMF can be obtained from observations of high-energy gamma rays from distant blazars. Gamma rays interact with the extragalactic background light to produce electron-positron pairs, which can subsequently initiate electromagnetic cascades. The gamma-ray signature of the cascade depends on the IGMF since it deflects the pairs. Here we report on a new search for this cascade emission using a combined data set from the Fermi Large Area Telescope and the High Energy Stereoscopic System. Using state-of-the-art Monte Carlo predictions for the cascade signal, our results place a lower limit on the IGMF of B > 7.1 × 10 -16 G for a coherence length of 1 Mpc even when blazar duty cycles as short as 10 yr are assumed. This improves on previous lower limits by a factor of 2. For longer duty cycles of 10 4 (10 7 ) yr, IGMF strengths below 1.8 × 10 -14 G (3.9 × 10 -14 G) are excluded, which rules out specific models for IGMF generation in the early universe.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Ab initio calculation of electron–phonon coupling in monoclinic β-Ga{sub 2}O{sub 3} crystal

The interaction between electrons and vibrational modes in monoclinic β-Ga{sub 2}O{sub 3} is theoretically investigated using ab-initio calculations. The large primitive cell of β-Ga{sub 2}O{sub 3} gives rise to 30 phonon modes all of which are taken into account in transport calculation. The electron-phonon interaction is calculated under density functional perturbation theory and then interpolated using Wannier–Fourier interpolation. The long-range interaction elements between electrons and polar optical phonon (POP) modes are calculated separately using the Born effective charge tensor. The direction dependence of the long-range POP coupling in a monoclinic crystal is explored and is included in the transport calculations. Scattering rate calculations are done using the Fermi golden rule followed by solving the Boltzmann transport equation using the Rode's method to estimate low field mobility. A room temperature mobility of 115 cm{sup 2}/V s is observed. Comparison with recent experimentally reported mobility is done for a wide range of temperatures (30 K–650 K). It is also found that the POP interaction dominates the electron mobility under low electric field conditions. The relative contribution of the different POP modes is analyzed and the mode 21 meV POP is found to have the highest impact on low field electron mobility at room temperature.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

THE EFFICIENCY OF SECOND-ORDER FERMI ACCELERATION BY WEAKLY COMPRESSIBLE MAGNETOHYDRODYNAMIC TURBULENCE

We investigate the effects of pitch-angle scattering on the efficiency of particle heating and acceleration by MHD turbulence using phenomenological estimates and simulations of non-relativistic test particles interacting with strong, subsonic MHD turbulence. We include an imposed pitch-angle scattering rate, which is meant to approximate the effects of high-frequency plasma waves and/or velocity space instabilities. We focus on plasma parameters similar to those found in the near-Earth solar wind, though most of our results are more broadly applicable. An important control parameter is the size of the particle mean free path λ{sub mfp} relative to the scale of the turbulent fluctuations L. For small scattering rates, particles interact quasi-resonantly with turbulent fluctuations in magnetic field strength. Scattering increases the long-term efficiency of this resonant heating by factors of a few times 10, but the distribution function does not develop a significant non-thermal power-law tail. For higher scattering rates, the interaction between particles and turbulent fluctuations becomes non-resonant, governed by particles heating and cooling adiabatically as they encounter turbulent density fluctuations. Rapid pitch-angle scattering can produce a power-law tail in the proton distribution function, but this requires fine-tuning of parameters. Moreover, in the near-Earth solar wind, a significant power-law tail cannot develop by this mechanism because the particle acceleration timescales are longer than the adiabatic cooling timescale set by the expansion of the solar wind. Our results thus imply that MHD-scale turbulent fluctuations are unlikely to be the origin of the v {sup –5} tail in the proton distribution function observed in the solar wind.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Evidence against Star-forming Galaxies as the Dominant Source of Icecube Neutrinos

The cumulative emission resulting from hadronic cosmic-ray interactions in star-forming galaxies (SFGs) has been proposed as the dominant contribution to the astrophysical neutrino flux at TeV to PeV energies reported by IceCube. The same particle interactions also inevitably create γ-ray emission that could be detectable as a component of the extragalactic γ-ray background (EGB), which is now measured with the Fermi-LAT in the energy range from 0.1 to 820 GeV. New studies of the blazar flux distribution at γ-ray energies above 50 GeV place an upper bound on the residual non-blazar component of the EGB. We show that these results are in strong tension with models that consider SFGs as the dominant source of the diffuse neutrino backgrounds. A characteristic spectral index for parent cosmic rays in starburst galaxies of Γ{sub SB} ≃ 2.3 for dN/dE∝E{sup −Γ{sub S}{sub B}} is consistent with the observed scaling relation between γ-ray and IR luminosity for SFGs, the bounds from the non-blazar EGB, and the observed γ-ray spectra of individual starbursts, but underpredicts the IceCube data by approximately an order of magnitude.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Imaging Dirac-mass disorder from magnetic dopant atoms in the ferromagnetic topological insulator Cr x (Bi 0.1 Sb 0.9 ) 2-x Te 3

To achieve and use the most exotic electronic phenomena predicted for the surface states of 3D topological insulators (TIs), it is necessary to open a “Dirac-mass gap” in their spectrum by breaking time-reversal symmetry. Use of magnetic dopant atoms to generate a ferromagnetic state is the most widely applied approach. However, it is unknown how the spatial arrangements of the magnetic dopant atoms influence the Dirac-mass gap at the atomic scale or, conversely, whether the ferromagnetic interactions between dopant atoms are influenced by the topological surface states. Here we image the locations of the magnetic (Cr) dopant atoms in the ferromagnetic TI Cr₀.₀₈(Bi₀.₁Sb₀.₉)₁.₉₂Te₃. Simultaneous visualization of the Dirac-mass gap Δ(r) reveals its intense disorder, which we demonstrate is directly related to fluctuations in n(r), the Cr atom areal density in the termination layer. We find the relationship of surface-state Fermi wavevectors to the anisotropic structure of Δ(r) not inconsistent with predictions for surface ferromagnetism mediated by those states. Moreover, despite the intense Dirac-mass disorder, the anticipated relationship Δ(r)∝n(r) is confirmed throughout and exhibits an electron–dopant interaction energy J* = 145 meV·nm². In addition, these observations reveal how magnetic dopant atoms actually generate the TI mass gap locally and that, to achieve the novel physics expected of time-reversal symmetry breaking TI materials, control of the resulting Dirac-mass gap disorder will be essential.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2011

Spectral properties of trapped one-dimensional ultracold fermions loaded on optical lattices

We examine spectral properties on one-dimensional (1D) trapped ultracold Fermi atoms loaded on optical lattices by using the dynamical density-matrix renormalization group (DDMRG) method. We find that spectra are very rich due to the interplay of free or repulsive interaction and the harmonic-trap potential. One of the rich examples is that a 1D Tomonaga-Luttinger (TL) liquid spectrum emerges beneath multiple bound-state flat levels in the Mott-plateau phase and the TL spectrum gradually disappears with a partial breakdown of the central Mott plateau by increasing the trap strength. A more striking example is the growth of a distinct low-energy broadened band from the bound-state flat levels together with the breakdown. It demonstrates a carrier doping effect into the Mott phase in optical lattice systems.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2022

Correlated signals of first-order phase transitions and primordial black hole evaporation

Fermi balls produced in a cosmological first-order phase transition may collapse to primordial black holes (PBHs) if the fermion dark matter particles that comprise them interact via a sufficiently strong Yukawa force. We show that phase transitions described by a quartic thermal effective potential with vacuum energy, 0.1 ≲ B 1/4 /MeV ≲ 10 3 , generate PBHs of mass, 10 –20 ≲ M PBH /M ⊙ ≲ 10 –16 , and gravitational waves from the phase transition (at THEIA/μAres) can be correlated with an isotropic extragalactic X-ray/γ-ray background from PBH evaporation (at AMEGO-X/e-ASTROGAM).

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Cesium-mediated electron redistribution and electron-electron interaction in high-pressure metallic CsPbI3

Abstract Electron-phonon coupling was believed to govern the carrier transport in halide perovskites and related phases. Here we demonstrate that electron-electron interaction enhanced by Cs-involved electron redistribution plays a direct and prominent role in the low-temperature electrical transport of compressed CsPbI 3 and renders Fermi liquid (FL)-like behavior. By compressing δ-CsPbI 3 to 80 GPa, an insulator-semimetal-metal transition occurs, concomitant with the completion of a slow structural transition from the one-dimensional Pnma (δ) phase to a three-dimensional Pmn 2 1 (ε) phase. Deviation from FL behavior is observed upon CsPbI 3 entering the metallic ε phase, which progressively evolves into a FL-like state at 186 GPa. First-principles density functional theory calculations reveal that the enhanced electron-electron coupling results from the sudden increase of the 5d state occupation in Cs and I atoms. Our study presents a promising strategy of cationic manipulation for tuning the electronic structure and carrier scattering of halide perovskites at high pressure.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Observation of dimension-crossover of a tunable 1D Dirac fermion in topological semimetal NbSi x Te 2

Condensed matter systems in low dimensions exhibit emergent physics that does not exist in three dimensions. When electrons are confined to one dimension (1D), some significant electronic states appear, such as charge density wave, spin-charge separations, and Su-Schrieffer-Heeger (SSH) topological state. However, a clear understanding of how the 1D electronic properties connects with topology is currently lacking. Here we systematically investigated the characteristic 1D Dirac fermion electronic structure originated from the metallic NbTe 2 chains on the surface of the composition-tunable layered compound NbSi x Te 2 (x = 0.40 and 0.43) using angle-resolved photoemission spectroscopy. We found the Dirac fermion forms a Dirac nodal line structure protected by the combined $\widetilde {M_y}$ and time-reversal symmetry T and proves the NbSi x Te2 system as a topological semimetal, in consistent with the ab-initio calculations. As x decreases, the interaction between adjacent NbTe 2 chains increases and Dirac fermion goes through a dimension-crossover from 1D to 2D, as evidenced by the variation of its Fermi surface and Fermi velocity across the Brillouin zone in consistence with a Dirac SSH model. Our findings demonstrate a tunable 1D Dirac electron system, which offers a versatile platform for the exploration of intriguing 1D physics and device applications.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Anomalous electronic structure and magnetoresistance in TaAs 2

We report that the change in resistance of a material in a magnetic field reflects its electronic state. In metals with weakly- or non-interacting electrons, the resistance typically increases upon the application of a magnetic field. In contrast, negative magnetoresistance may appear under some circumstances, e.g., in metals with anisotropic Fermi surfaces or with spin-disorder scattering and semimetals with Dirac or Weyl electronic structures. Here we show that the non-magnetic semimetal TaAs 2 possesses a very large negative magnetoresistance, with an unknown scattering mechanism. In conclusion, density functional calculations find that TaAs 2 is a new topological semimetal [Z 2 invariant (0;111)] without Dirac dispersion, demonstrating that a negative magnetoresistance in non-magnetic semimetals cannot be attributed uniquely to the Adler-Bell-Jackiw chiral anomaly of bulk Dirac/Weyl fermions.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Path integral Monte Carlo simulations of dense carbon-hydrogen plasmas

Carbon-hydrogen plasmas and hydrocarbon materials are of broad interest to laser shock experimentalists, high energy density physicists, and astrophysicists. Accurate equations of state (EOSs) of hydrocarbons are valuable for various studies from inertial confinement fusion to planetary science. By combining path integral Monte Carlo (PIMC) results at high temperatures and density functional theory molecular dynamics results at lower temperatures, we compute the EOSs for hydrocarbons from simulations performed at 1473 separate (ρ, T)-points distributed over a range of compositions. These methods accurately treat electronic excitation effects with neither adjustable parameter nor experimental input. PIMC is also an accurate simulation method that is capable of treating many-body interaction and nuclear quantum effects at finite temperatures. These methods therefore provide a benchmark-quality EOS that surpasses that of semi-empirical and Thomas-Fermi-based methods in the warm dense matter regime. By comparing our first-principles EOS to the LEOS 5112 model for CH, we validate the specific heat assumptions in this model but suggest that the Grüneisen parameter is too large at low temperatures. Based on our first-principles EOSs, we predict the principal Hugoniot curve of polystyrene to be 2%-5% softer at maximum shock compression than that predicted by orbital-free density functional theory and SESAME 7593. By investigating the atomic structure and chemical bonding of hydrocarbons, we show a drastic decrease in the lifetime of chemical bonds in the pressure interval from 0.4 to 4 megabar. We find the assumption of linear mixing to be valid for describing the EOS and the shock Hugoniot curve of hydrocarbons in the regime of partially ionized atomic liquids. We make predictions of the shock compression of glow-discharge polymers and investigate the effects of oxygen content and C:H ratio on its Hugoniot curve. In conclusion, our full suite of first-principles simulation results may be used to benchmark future theoretical investigations pertaining to hydrocarbon EOSs and should be helpful in guiding the design of future experiments on hydrocarbons in the gigabar regime.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

TIME-DEPENDENT STOCHASTIC ACCELERATION MODEL FOR FERMI BUBBLES

We study stochastic acceleration models for the Fermi bubbles. Turbulence is excited just behind the shock front via Kelvin–Helmholtz, Rayleigh–Taylor, or Richtmyer–Meshkov instabilities, and plasma particles are continuously accelerated by the interaction with the turbulence. The turbulence gradually decays as it goes away from the shock fronts. Adopting a phenomenological model for the stochastic acceleration, we explicitly solve the temporal evolution of the particle energy distribution in the turbulence. Our results show that the spatial distribution of high-energy particles is different from those for a steady solution. We also show that the contribution of electrons that escaped from the acceleration regions significantly softens the photon spectrum. The photon spectrum and surface brightness profile are reproduced by our models. If the escape efficiency is very high, the radio flux from the escaped low-energy electrons can be comparable to that of the WMAP haze. We also demonstrate hadronic models with the stochastic acceleration, but they are unlikely in the viewpoint of the energy budget.

79 ASTRONOMY AND ASTROPHYSICS↗