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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 793 records · Page 44
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Search for cosmic-ray-induced gamma-ray emission in galaxy clusters

Current theories predict relativistic hadronic particle populations in clusters of galaxies in addition to the already observed relativistic leptons. In these scenarios hadronic interactions give rise to neutral pions which decay into γ rays that are potentially observable with the Large Area Telescope (LAT) on board the Fermi space telescope. We present a joint likelihood analysis searching for spatially extended γ-ray emission at the locations of 50 galaxy clusters in four years of Fermi-LAT data under the assumption of the universal cosmic-ray (CR) model proposed by Pinzke and Pfrommer. We find an excess at a significance of 2.7σ, which upon closer inspection, however, is correlated to individual excess emission toward three galaxy clusters: A400, A1367, and A3112. We discuss these cases in detail and conservatively attribute the emission to unmodeled background systems (for example, radio galaxies within the clusters).Through the combined analysis of 50 clusters, we exclude hadronic injection efficiencies in simple hadronic models above 21% and establish limits on the CR to thermal pressure ratio within the virial radius, R {sub 200}, to be below 1.25%-1.4% depending on the morphological classification. In addition, we derive new limits on the γ-ray flux from individual clusters in our sample.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Predicting Dexter Energy Transfer Interactions from Molecular Orbital Overlaps

Dexter energy transfer (DET), also known as spin forbidden energy transfer (e.g., 3 D 1 A → 1 D 3 A), is undergoing renewed interest because of its utility in energy science, photocatalysis, and biomedical imaging. The DET reactions enable exciton fission and fusion and have been recently used to facilitate nanoscale imaging of protein assemblies on cell surfaces. While DET and Förster energy transfer rates are often well described using Fermi’s golden rule, the donor–acceptor couplings for DET may be bridge-state-mediated and depend on the electronic structure of and interactions among the donor, bridge, and acceptor. We provide a simple approach to approximate DET couplings using a product of molecular orbital overlap factors. This approach may be used to guide the design of DET systems with targeted energy-transfer kinetics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Thermal mean-field theories

Several closely related ab initio thermal mean-field theories for fermions, both well-established and new ones, are compared with one another at the formalism level and numerically. The theories considered are Fermi–Dirac theory; thermal Hartree–Fock (HF) theory; two modifications of the thermal single-determinant and the first-order finite-temperature many-body perturbation theory based on a zero-temperature or thermal HF reference. Furthermore, thermal full-configuration-interaction theory is used as the benchmark.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2013

Energy band structure and metal-organic interactions in tetracyanoquinodimethane (TCNQ) and N,N'-dicyanoquinonediimine (DCNQI) materials

The interplay of metal orbitals in metal TCNQ (7,7,8,8-tetracyanoquinodimethane) and DCNQI (N,N'-dicyanoquinonediimine) complexes is investigated on the basis of molecular orbital calculations. For the M(TCNQ) materials, where M = Na, K, Rb, Cs, Tl, Cu, and Ag, the conductivity decreases with the increase in dimerization. Some Cu compounds, however, exhibit uniform columns and higher conducting properties, for which hybridization of the Cu 3d orbitals with the organic radicals is expected. The energy level of Tl 6s is slightly more separated from the TCNQ LUMO, but could potentially mediate similar metal–organic interactions. A simple analytical energy band model is proposed to evaluate the hybridization of the metal orbitals, providing the criteria to form a closed Fermi surface. Accordingly, semiconducting and comparatively high-conducting states of many Cu and Tl TCNQ complexes with uniform columns are to be regarded as a Mott insulating state rather than a Peierls insulating state.

Kojima, Hirotaka↗
DOE OSTI2023

A unique van Hove singularity in kagome superconductor CsV 3-x Ta x Sb 5 with enhanced superconductivity

Van Hove singularity (VHS) has been considered as a driving source for unconventional superconductivity. A VHS in two-dimensional (2D) materials consists of a saddle point connecting electron-like and hole-like bands. In a rare case, when a VHS appears at Fermi level, both electron-like and hole-like conduction can coexist, giving rise to an enhanced density of states as well as an attractive component of Coulomb interaction for unconventional electronic pairing. However, this van Hove scenario is often destroyed by an incorrect chemical potential or competing instabilities. Here, by using angle-resolved photoemission measurements, we report the observation of a VHS perfectly aligned with the Fermi level in a kagome superconductor CsV 3-x Ta x Sb 5 (x~ 0.4), in which a record-high superconducting transition temperature is achieved among all the current variants of AV 3 Sb 5 (A = Cs, Rb, K) at ambient pressure. Doping dependent measurements reveal the important role of van Hove scenario in boosting superconductivity, and spectroscopic-imaging scanning tunneling microscopy measurements indicate a distinct superconducting state in this system.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Scale invariance as the cause of the superconducting dome in the cuprates

Recent photoemission spectroscopy measurements (T. J. Reber et al ., arXiv:1509.01611) of cuprate superconductors have inferred that the self-energy exhibits critical scaling over an extended doping regime, thereby calling into question the conventional wisdom that critical scaling exists only at isolated points. In particular, this new state ofmatter, dubbed a power-law liquid, has a self-energy whose imaginary part scales as $Σ" \sim (ω^2 + π^2T^2)^α$, with $α = 1$ in the overdoped Fermi-liquid state and $α = 0.5$ in the optimal to underdoped regime. Previously, we showed that this self-energy can arise from interactions between electrons and unparticles, a scale-invariant sector that naturally emerges from strong correlations. Here, taking the self-energy as a given, we first reconstruct the real part of the self-energy. We find that the resultant quasiparticle weight vanishes for any doping level less than optimal, implying an absence of particlelike excitations in the underdoped regime. Consequently, the Fermi velocity vanishes and the effective mass diverges for $α ≤ \frac{1}{2}$, in agreement with earlier experimental observations. We then use the self-energy to reconstruct the spectral function and compute the superconducting $T_c$ within the BCS formalism. Finally, we find that the $T_c$ has a domelike structure, implying that broad scale invariance manifested in the form of a power-law liquid is the likely cause of the superconducting dome in the cuprates.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Reversal of spin-polarization near the Fermi level of the Rashba semiconductor BiTeCl

Abstract Spin–orbit coupling forms the physical basis for quantum materials with non-trivial topology and potential spintronics applications. The Rashba interaction is a textbook model of spin–orbit interactions, with charge carriers undergoing linear, isotropic spin-splitting in momentum space. Recently, non-centrosymmetric semiconductors in the family BiTe X ( X = Cl, Br, I) have been identified as exemplary Rashba materials due to the strong splitting of their bulk bands, yet a detailed investigation of their spin textures, and their relationships to local crystal symmetry, is currently lacking. We perform high-efficiency spin-resolved photoemission spectroscopy to directly image the spin texture of surface states of BiTeCl, and we find dramatic deviations from idealized behavior, including a reversal of the spin-polarization near the Fermi level. We show that this behavior can be described by higher-order contributions to the canonical Rashba model with the surface states localized to individual trilayers of the crystal. Due to the prominence of these effects near the Fermi level, they should have a strong impact on the spin-dependent transport of carriers.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Quasi-Elastic Scattering and Pion Production at MINER$\nu$A

MINER$\nu$A is a neutrino scattering experiment to make precision measurements of cross sections and investigate nuclear effects. A precise understanding of quasi-elastic and charged pion interactions is crucial to neutrino oscillation measurements. We present measurements of the differential cross sections for charged-current quasi-elastic scattering of neutrinos, antineutrinos and charged-current inclusive pion production on a hydrocarbon target. Comparisons of measurements with theoretical models are reported. We find the shape of the quasi-elastic differential cross section for neutrinos and antineutrinos disfavor a simple Relativistic Fermi Gas model and for charged-current pion differential cross section the data is consistent with the GENIE simulation using final state interactions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2014

A device adaptive inflow boundary condition for Wigner equations of quantum transport

In this paper, an improved inflow boundary condition is proposed for Wigner equations in simulating a resonant tunneling diode (RTD), which takes into consideration the band structure of the device. The original Frensley inflow boundary condition prescribes the Wigner distribution function at the device boundary to be the semi-classical Fermi–Dirac distribution for free electrons in the device contacts without considering the effect of the quantum interaction inside the quantum device. The proposed device adaptive inflow boundary condition includes this effect by assigning the Wigner distribution to the value obtained from the Wigner transform of wave functions inside the device at zero external bias voltage, thus including the dominant effect on the electron distribution in the contacts due to the device internal band energy profile. Numerical results on computing the electron density inside the RTD under various incident waves and non-zero bias conditions show much improvement by the new boundary condition over the traditional Frensley inflow boundary condition.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

Surface chemical reactivity of ultrathin Pd(111) films on Ru(0001): Importance of orbital symmetry in the application of the d -band model

The chemical bonding of adsorbate molecules on transition-metal surfaces is strongly influenced by the hybridization between the molecular orbitals and the metal d-band. The strength of this interaction is often correlated with the location of the metal d-band center relative to the Fermi level. Here, we exploit finite size effects in the electronic structure of ultrathin Pd(111) films grown on Ru(0001) to tune their reactivity by changing the film thickness one atom layer at a time, while keeping all other variables unchanged. Interestingly, while bulk Pd(111) is reactive toward oxygen, Pd(111) films below five monolayers are surprisingly inert. This observation is fully in line with the d-band model prediction when applied to the orbitals involved in the bonding. The shift of the d-band center with film thickness is primarily attributed to shifts in the partial density of states associated with the 4d xz and 4d yz orbitals. This study provides an in-depth look into the orbital specific contributions to the surface chemical reactivity, providing new insights that could be useful in surface catalysis.

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

Pre-formed Cooper pairs in copper oxides and LaAlO 3 —SrTiO 3 heterostructures

The Bardeen–Cooper–Schrieffer theory of superconductivity and the Landau–Fermi liquid theory form the basis of our current understanding of conventional superconductors and their parent non-superconducting phases. However, some exotic superconductors do not conform to this physical picture but instead feature an unusual ‘normal’ state that is not a Fermi liquid. One explanation of this unusual behaviour is that pre-formed pairs of electrons are established above the superconducting temperature T c . Here, we highlight recent experiments that show the likely existence of these pre-formed pairs in two rather different materials—a high-temperature cuprate superconductor and strontium titanate. Moreover, in both materials the normal state from which superconductivity emerges has other shared properties, including a pseudogap and electronic nematicity—rotational symmetry breaking in the electron fluid that is not expected in Fermi liquid theory nor more generally from the crystal lattice symmetry. These experimental findings should provoke more interaction between the communities working on these materials and new insights into the underlying mechanism of the creation of pre-formed pairs.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2013

CIRCUM-GALACTIC GAS AND THE ISOTROPIC GAMMA-RAY BACKGROUND

Interactions of cosmic rays with the interstellar medium in the disk of the Milky Way provide the majority of the diffuse gamma-ray emission observed by the Fermi Gamma-ray Space Telescope. In addition to the gas which is densely concentrated along the galactic plane, hydrodynamical simulations and observational evidence favor the presence of a halo of hot (T {approx} 10{sup 6} K) ionized hydrogen (H II), extending with non-negligible densities out to the virial radius of the Milky Way. We show that cosmic-ray collisions with this circum-galactic gas should be expected to provide on the order of 3%-10% of the observed isotopic gamma-ray background at energies above 1 GeV. In addition, gamma rays originating from the extended H II halos of other galaxies along a given line of sight should contribute at a similar level.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2011

Doublet-spacing enhancement caused by {Lambda}N-{Sigma}N coupling in {sub {Lambda}L}i hypernuclear isotopes

We theoretically investigate energy spacings of doublets in {sub {Lambda}L}i hypernuclear isotopes with A=7-10 in shell-model calculations with a {Lambda}N-{Sigma}N coupling effect. The calculated results show that the energy shifts are {Delta}{epsilon}=0.09-0.28 MeV and the {Sigma}-mixing probabilities are P{sub {Sigma}}=0.10%-0.34% in {Lambda} ground states for the isotopes because of the {Lambda}N-{Sigma}N coupling in the first-order perturbation. It is found that the energy spacing of the doublet is enhanced as a neutron number N increases; the contribution of the {Lambda}N-{Sigma}N coupling interaction is comparable to that of the {Lambda}N interaction in the neutron-rich {Lambda} hypernuclei. The coherent mechanism of this doublet-spacing enhancement is also discussed in terms of Fermi-type and Gamow-Teller-type {Lambda}N-{Sigma}N couplings.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2019

Terahertz conductivity of the magnetic Weyl semimetal Mn 3 Sn films

Mn 3 Sn is a noncollinear antiferromagnet which displays a large anomalous Hall effect at room temperature. It is believed that the principal contribution to its anomalous Hall conductivity comes from the Berry curvature. Moreover, dc transport and photoemission experiments have confirmed that Mn 3 Sn may be an example of a time-reversal symmetry breaking Weyl semimetal. Due to a small, but finite moment in the room temperature inverse triangular spin structure, which allows control of the Hall current with the external field, this material has garnered much interest for next generation memory devices and terahertz spintronics applications. In this work, we report a terahertz range study of randomly oriented Mn 3 Sn thin films as a function of temperature. At low frequencies, we found that the optical conductivity can be well described by a single Drude oscillator. The plasma frequency is strongly suppressed in a temperature dependent fashion as one enters the 260 K helical phase. This may be associated with partial gapping of the Fermi surfaces, which comes from breaking translational symmetry along the c-axis. Finally, the scattering rate shows a quadratic temperature dependence below 200 K, highlighting the possible important role of interactions in this compound.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Crossover between strongly coupled and weakly coupled exciton superfluids

Following a crossover Superfluidity in fermionic systems occurs through the pairing of fermions into bosons, which can undergo condensation. Depending on the strength of the interactions between fermions, the pairs range from large and overlapping to tightly bound. The crossover between these two limits has been explored in ultracold Fermi gases. Liu et al . observed the crossover in an electronic system consisting of two layers of graphene separated by an insulating barrier and placed in a magnetic field. In this two-dimensional system, the pairs were excitons formed from an electron in one layer and a hole in the other. The researchers used magnetic field and layer separation to tune the interactions and detected the signatures of superfluidity through transport measurements. —JS

Science & Technology - Other Topics↗
DOE OSTI2011

$d$-wave pairing from spin fluctuations in the K $x$ Fe 2–$y$ Se 2 superconductors

Angle-resolved photoemission spectroscopy measurements on the recently discovered superconductors in the KFe 2 Se 2 family with critical temperatures up to ~33 K suggest that no Fermi pockets of hole character centered on the Γ point of the Brillouin zone are present, in contrast to all other known ferropnictide and ferrochalcogenide superconductors. Using a fluctuation exchange approximation and a five-orbital tight-binding description of the band structure, we calculate the effective pairing interaction. We find that the pairing state in this system is most likely to have d-wave symmetry due to pair scattering between the remaining electron Fermi pockets at wave vector q~(π,π), but without any symmetry-imposed nodes for the given Fermi surface. Furthermore, we propose experimental tests of this result, including the form of the resonance spectrum probed by inelastic neutron scattering.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Spin-polarized imaging of strongly interacting fermions in the ferrimagnetic state of the Weyl candidate CeBi

CeBi has an intricate magnetic phase diagram whose fully polarized state has recently been suggested as a Weyl semimetal, though the role of f states in promoting strong interactions has remained elusive. Here we focus on the less-studied but also time-reversal symmetry-breaking ferrimagnetic phase of CeBi, where our density functional theory (DFT) calculations predict additional Weyl nodes near the Fermi level E F . We use spin-polarized scanning tunneling microscopy and spectroscopy to image the surface ferrimagnetic order on the itinerant Bi p states, indicating their orbital hybridization with localized Ce f states. We observe suppression of this spin-polarized signature at E F , coincident with a Fano line shape in the conductance spectra, suggesting the Bi p states partially Kondo screen the f magnetic moments, and this p – f hybridization causes strong Fermi-level band renormalization. Furthermore, the p-band flattening is supported by our quasiparticle interference measurements, which also show band splitting in agreement with DFT, painting a consistent picture of a strongly interacting magnetic Weyl semimetal.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2011

Effect of three-body loss on itinerant ferromagnetism in an atomic Fermi gas

A recent experiment has provided tentative evidence for itinerant ferromagnetism in an ultracold atomic gas. However, the interpretation of the results is complicated by significant atom losses. We argue that during the loss process the system gradually heats up but remains in local equilibrium.To quantify the consequences of atom loss on the putative ferromagnetic transition we adopt an extended Hertz-Millis theory. The losses damp quantum fluctuations, thus increasing the critical interaction strength needed to induce ferromagnetism and revert the transition from being first order to second order. This effect may resolve a discrepancy between the experiment and previous theoretical predictions. We further illuminate the impact of loss by studying the collective spin excitations in the ferromagnet. Even in the fully polarized state, where loss is completely suppressed, spin waves acquire a decay rate proportional to the three-body loss coefficient.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗