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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 1,567 records · Page 87
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Interference in nonlinear Compton scattering using a Schrödinger-equation approach

The interference between Compton scattering and nonlinear Compton scattering from a two-color field in the X-ray regime is theoretically examined for bound electrons. Here, the underlying phase shifts are analyzed using a perturbative approach in the incoming classical field. The perturbative approach is bench marked with a non-perturbative approach in the classical field. The interference for different combinations of linear polarization of the two fields is examined when the Compton and the nonlinear Compton scattered waves have the same wave vector and polarization. Only two cases exhibit interference. When there is interference, the calculations reveal an intrinsic phase difference between the Compton scattered wave function and the nonlinear Compton scattered wave function of either 0 or pi depending on the scattering angle.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2022

Optical absorption of interlayer excitons in transition-metal dichalcogenide heterostructures

Interlayer excitons, electron-hole pairs bound across two monolayer van der Waals semiconductors, offer promising electrical tunability and localizability. Because such excitons display weak electron-hole overlap, most studies have examined only the lowest-energy excitons through photoluminescence. Here, we directly measured the dielectric response of interlayer excitons, which we accessed using their static electric dipole moment. We thereby determined an intrinsic radiative lifetime of 0.40 nanoseconds for the lowest direct-gap interlayer exciton in a tungsten diselenide/molybdenum diselenide heterostructure. We found that differences in electric field and twist angle induced trends in exciton transition strengths and energies, which could be related to wave function overlap, moiré confinement, and atomic reconstruction. Through comparison with photoluminescence spectra, this study identifies a momentum-indirect emission mechanism. Characterization of the absorption is key for applications relying on light-matter interactions.

42 ENGINEERING↗
DOE OSTI2018

Electron parallel closures for the 3 + 1 fluid model

Linear closures are obtained for arbitrary collisionality for the 3 + 1 fluid model which includes the evolution of density, flow velocity, and pressure both parallel and perpendicular to a preferred direction, usually a magnetic field. A large set of 6400 moment equations is solved to provide closures that are accurate in the collisional regime and well into the collisionless regime. The closures in the collisionless limit are determined by solving the kinetic equation with a model collision operator. Simple fits for the kernel functions that define the closures are obtained for arbitrary collisionality in wave number space. The results are linearly accurate to within 3% across the entire range of collisionality.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Approximate two-body generating Hamiltonian for the particle-hole Pfaffian wave function

We present two two-body Hamiltonians that approximate the exact particle-hole Pfaffian wave function with their ground states for all the system sizes where this wave function has been numerically constructed to date. The approximate wave functions have high overlap with the original and reproduce well the low-lying entanglement spectrum and structure factor. The approximate generating Hamiltonians are obtained by an optimization procedure where three to four pseudopotentials are varied in the neighbourhood of second Landau level Coulomb interaction or of a noninteracting model. They belong to a finite region in the variational space of Hamiltonians where each point approximately generates the particle-hole Pfaffian. Here we diagonalize the identified Hamiltonians for up to 20 electrons and find that for them the particle-hole Pfaffian shift appears energetically more favorable. The possibility to interpret the data in terms of composite fermions is discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Revealing rotational symmetry breaking charge density wave order in the kagome superconductor (Rb, K)⁢V 3 ⁢Sb 5 by ultrafast pump-probe experiments

The recently discovered Kagome superconductor 𝐴⁢V 3 ⁢Sb 5 (where 𝐴 refers to K, Rb, Cs) has stimulated widespread research interest due to its interplay of nontrivial topology and unconventional correlated physics including charge-density waves (CDW) and superconductivity. The essential prerequisite to understanding the microscopic mechanisms of this complex electronic landscape is to unveil the configuration and symmetry of the charge-density wave order. As to now, little consensus has been made on what symmetry is broken. Herein, we clarify the microscopic structure and symmetry breaking of the CDW phase in RbV 3 ⁢Sb 5 and KV 3 ⁢Sb 5 by ultrafast time-resolved reflectivity. Our approach is based on extracting coherent phonon spectra induced by three-dimensional CDW and comparing them to calculated phonon frequencies via density-functional theory. The combination of these experimental results and calculations provides compelling evidence that the CDW structure of both compounds prevailing up to 𝑇 CDW is the 2 × 2 × 2 staggered inverse Star-of-David pattern with interlayer 𝜋 phase shift, in which the sixfold rotational symmetry is broken. Finally, these observations thus corroborate sixfold rotational symmetry breaking throughout the CDW phase of RbV 3 ⁢Sb 5 and KV 3⁢ Sb 5 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Charge density wave behavior and order-disorder in the antiferromagnetic metallic series Eu ( Ga 1 - x Al x ) 4

The solid solution Eu(Ga 1-x Al x ) 4 was grown in single crystal form to reveal a rich variety of crystallographic, magnetic, and electronic properties that differ from the isostructural end compounds EuGa 4 and EuAl 4 , despite the similar covalent radii and electronic configurations of Ga and Al. In this work we present the onset of magnetic spin reorientation and metamagnetic transitions for x=0-1 evidenced by magnetization and temperature-dependent specific heat measurements. T N changes nonmonotonously with x, and it reaches a maximum around 20 K for x=0.50, where the a lattice parameter also reflects an extreme (minimum) value. Anomalies in the temperature-dependent resistivity consistent with charge density wave behavior exist only for x=0.50 and 1. Density functional theory calculations show increased polarization between the Ga-Al covalent bonds in the x=0.50 structure compared to the end compounds, such that crystallographic order and chemical pressure are proposed as the causes of the charge density wave behavior.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

The NANOGrav Nine-year Data Set: Measurement and Analysis of Variations in Dispersion Measures

We analyze dispersion measure (DM) variations of 37 millisecond pulsars in the nine-year North American Nanohertz Observatory for Gravitational Waves (NANOGrav) data release and constrain the sources of these variations. DM variations can result from a changing distance between Earth and the pulsar, inhomogeneities in the interstellar medium, and solar effects. Variations are significant for nearly all pulsars, with characteristic timescales comparable to or even shorter than the average spacing between observations. Five pulsars have periodic annual variations, 14 pulsars have monotonically increasing or decreasing trends, and 14 pulsars show both effects. Of the four pulsars with linear trends that have line-of-sight velocity measurements, three are consistent with a changing distance and require an overdensity of free electrons local to the pulsar. Several pulsars show correlations between DM excesses and lines of sight that pass close to the Sun. Mapping of the DM variations as a function of the pulsar trajectory can identify localized interstellar medium features and, in one case, an upper limit to the size of the dispersing region of 4 au. Four pulsars show roughly Kolmogorov structure functions (SFs), and another four show SFs less steep than Kolmogorov. One pulsar has too large an uncertainty to allow comparisons. We discuss explanations for apparent departures from a Kolmogorov-like spectrum, and we show that the presence of other trends and localized features or gradients in the interstellar medium is the most likely cause.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Multipolar Coupling in Hybrid Metal–Dielectric Metasurfaces

In this paper, we study functional hybrid metasurfaces consisting of metal–dielectric nanoantennas that direct light from an incident plane wave or from localized light sources into a preferential direction. The directionality is obtained by carefully balancing the multipolar contributions to the scattering response from the constituents of the metasurface. The hybrid nanoantennas are composed of a plasmonic gold nanorod acting as a feed element and a silicon nanodisk acting as a director element. In order to experimentally realize this design, we have developed a two-step electron-beam lithography process in combination with a precision alignment step. Finally, the optical response of the fabricated sample is measured and reveals distinct signatures of coupling between the plasmonic and the dielectric nanoantenna elements that ultimately leads to unidirectional radiation of light.

36 MATERIALS SCIENCE↗
DOE OSTI2023

An open database of computed bulk ternary transition metal dichalcogenides

Abstract We present a dataset of structural relaxations of bulk ternary transition metal dichalcogenides (TMDs) computed via plane-wave density functional theory (DFT). We examined combinations of up to two chalcogenides with seven transition metals from groups 4–6 in octahedral (1T) or trigonal prismatic (2H) coordination. The full dataset consists of 672 unique stoichiometries, with a total of 50,337 individual configurations generated during structural relaxation. Our motivations for building this dataset are (1) to develop a training set for the generation of machine and deep learning models and (2) to obtain structural minima over a range of stoichiometries to support future electronic analyses. We provide the dataset as individual VASP xml files as well as all configurations encountered during relaxations collated into an ASE database with the corresponding total energy and atomic forces. In this report, we discuss the dataset in more detail and highlight interesting structural and electronic features of the relaxed structures.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Understanding plasmon coupling in nanoparticle dimers using molecular orbitals and configuration interaction

Here, we perform a theoretical investigation of the electronic structure and optical properties of atomic nanowire and nanorod dimers using DFT and TDDFT. In both systems at separation distances larger than 0.75 nm, optical spectra show a single feature that resembles the bonding dipole plasmon (BDP) mode. A configuration interaction (CI) analysis shows that the BDP mode arises from constructive coupling of transitions, whereas the destructive coupling does not produce significant oscillator strength for such separation distances. At shorter separation distances, both constructive and destructive coupling produce oscillator strength due to wave-function overlap, which results in multiple features in the calculated spectra. Our analysis shows that a charge-transfer plasmon (CTP) mode arises from destructive coupling of transitions, whereas the BDP results from constructive coupling of the same transitions at shorter separation distances. Furthermore, the coupling elements between these transitions are shown to depend heavily on the amount of exact Hartree–Fock exchange (HFX) in the functional, which affects the splitting of CTP and BDP modes. With 50% HFX or more, the CTP and BDP modes mainly merge into a single feature in the spectra. These findings suggest that the effects of exact exchange must be assessed during the prediction of CTP modes in plasmonic systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Dissipation and particle energization in moderate to low beta turbulent plasma via PIC simulations

Here, we simulate decaying turbulence in electron-positron pair plasmas using a fully-kinetic particle-in-cell (PIC) code. We run two simulations with moderate-to-low plasma β (the ratio of thermal pressure to magnetic pressure). The energy decay rate is found to be similar in both cases. The perpendicular wave-number spectrum of magnetic energy shows a slope between ${k}_{\perp }^{-1.3}$ and ${k}_{\perp }^{-1.1}$, where the perpendicular (⊥) and parallel (∥) directions are defined with respect to the magnetic field. The particle kinetic energy distribution function shows the formation of a non-thermal feature in the case of lower plasma β, with a slope close to E-1. The correlation between thin turbulent current sheets and Ohmic heating by the dot product of electric field (E) and current density (J) is investigated. By heating the parallel E∥ centerdot J∥ term dominates the perpendicular E⊥ centerdot J⊥ term. Regions of strong E∥ centerdot J∥ are spatially well-correlated with regions of intense current sheets, which also appear correlated with regions of strong E∥ in the low β simulation, suggesting an important role of magnetic reconnection in the dissipation of low β plasma turbulence.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Nanoscale modulation of flat bands via controllable charge density wave defects in 4⁢𝐻⁡𝑏−Ta⁢S 2

Electron correlation is a main driver of exotic quantum phases and their interplay. The 4H b-TaS 2 system, possessing an intrinsic heterostructure of 1T- and 1H -TaS 2 monolayers, offers a unique opportunity to control electron correlation by distorting the atomic lattice or tuning interlayer coupling. Here, we investigated intrinsically deformed charge-density waves (CDWs) in the 1T layer of 4H b-TaS 2 to elucidate and control their effects on flat bands using scanning tunneling microscopy and spectroscopy (STM/S) combined with first-principles calculations. We identified two types of CDW defects: Type 1 has structural distortion and locally suppressed flat bands, while Type 2 features an increased flat band filling factor of intact CDW structure. Density functional theory calculations indicate that a sulfur vacancy in the 1T layer distorts the CDW structure and gives rise to a Type 1, whereas a sulfur vacancy in the 1H layer reduces the interlayer charge transfer and leads to a Type 2. Furthermore, we demonstrated creating and erasing individual CDW defects via STM manipulation. Here, our findings provide a pathway to not only tune flat bands but also selectively manipulate the interaction between CDW, the atomic lattice, and interlayer coupling in strongly correlated systems with atomic precision.

Charge density waves↗
DOE OSTI2018

Atomic-layer-resolved composition and electronic structure of the cuprate B i 2 S r 2 CaC u 2 O 8 + δ from soft x-ray standing-wave photoemission

A major remaining challenge in the superconducting cuprates is the unambiguous differentiation of the composition and electronic structure of the CuO 2 layers and those of the intermediate layers. The large c axis for these materials permits employing soft x-ray (930.3 eV) standing wave (SW) excitation in photoemission that yields atomic layer-by-layer depth resolution of these properties. Applying SW photoemission to Bi 2 Sr 2 CaCu 2 O 8+δ yields the depth distribution of atomic composition and the layer-resolved densities of states. We detect significant Ca presence in the SrO layers and oxygen bonding to three different cations. The layer-resolved valence electronic structure is found to be strongly influenced by the atomic supermodulation structure, as determined by comparison to density functional theory calculations, by Ca-Sr intermixing, and by correlation effects associated with the Cu 3 d -3 d Coulomb interaction, further clarifying the complex interactions in this prototypical cuprate. Here, measurements of this type for other quasi-two-dimensional materials with large c represent a promising future direction.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Unconventional spectral signature of $T_c$ in a pure d -wave superconductor

We report in conventional superconductors, the phase transition into a zero-resistance and perfectly diamagnetic state is accompanied by a jump in the specific heat and the opening of a spectral gap. In the high-transition-temperature (high-T c ) cuprates, although the transport, magnetic and thermodynamic signatures of T c have been known since the 1980s, the spectroscopic singularity associated with the transition remains unknown. Here we resolve this long-standing puzzle with a high-precision angle-resolved photoemission spectroscopy (ARPES) study on overdoped (Bi,Pb) 2 Sr 2 CaCu 2 O 8+δ (Bi2212). We first probe the momentum-resolved electronic specific heat via spectroscopy and reproduce the specific heat peak at T c , completing the missing link for a holistic description of superconductivity. Then, by studying the full momentum, energy and temperature evolution of the spectra, we reveal that this thermodynamic anomaly arises from the singular growth of in-gap spectral intensity across T c . Furthermore, we observe that the temperature evolution of in-gap intensity is highly anisotropic in the momentum space, and the gap itself obeys both the d-wave functional form and particle–hole symmetry. These findings support the scenario that the superconducting transition is driven by phase fluctuations. They also serve as an anchor point for understanding the Fermi arc and pseudogap phenomena in underdoped cuprates.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2013

Combined vertically correlated InAs and GaAsSb quantum dots separated by triangular GaAsSb barrier

The aim of this work is to offer new possibilities for quantum dot (QD) band structure engineering, which can be used for the design of QD structures for optoelectronic and single photon applications. Two types of QDs, InAs and GaAsSb, are combined in self assembled vertically correlated QD structures. The first QD layer is formed by InAs QDs and the second by vertically correlated GaAsSb QDs. Combined QD layers are separated by a triangular GaAsSb barrier. The structure can be prepared as type-I, with both electrons and holes confined in InAs QDs, exhibiting a strong photoluminescence, or type-II, with electrons confined in InAs QDs and holes in GaAsSb QDs. The presence of the thin triangular GaAsSb barrier enables the realization of different quantum level alignment between correlated InAs and GaAsSb QDs, which can be adjusted by structure parameters as type-I or type-II like for ground and excited states separately. The position of holes in this type of structure is influenced by the presence of the triangular barrier or by the size and composition of the GaAsSb QDs. The electron-hole wavefunction overlap and the photoluminescence intensity alike can also be controlled by structure engineering.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Atomistic k ⋅ p theory

Pseudopotentials, tight-binding models, and k ⋅ p theory have stood for many years as the standard techniques for computing electronic states in crystalline solids. Here, we present the first new method in decades, which we call atomistic k ⋅ p theory. In its usual formulation, k ⋅ p theory has the advantage of depending on parameters that are directly related to experimentally measured quantities, however, it is insensitive to the locations of individual atoms. We construct an atomistic k ⋅ p theory by defining envelope functions on a grid matching the crystal lattice. The model parameters are matrix elements which are obtained from experimental results or ab initio wave functions in a simple way. This is in contrast to the other atomistic approaches in which parameters are fit to reproduce a desired dispersion and are not expressible in terms of fundamental quantities. This fitting is often very difficult. We illustrate our method by constructing a four-band atomistic model for a diamond/zincblende crystal and show that it is equivalent to the sp{sup 3} tight-binding model. We can thus directly derive the parameters in the sp{sup 3} tight-binding model from experimental data. We then take the atomistic limit of the widely used eight-band Kane model and compute the band structures for all III–V semiconductors not containing nitrogen or boron using parameters fit to experimental data. Our new approach extends k ⋅ p theory to problems in which atomistic precision is required, such as impurities, alloys, polytypes, and interfaces. It also provides a new approach to multiscale modeling by allowing continuum and atomistic k ⋅ p models to be combined in the same system.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Real-space atomic dynamics in liquid gallium studied by inelastic neutron scattering

Gallium is a prototypical liquid metal and has gained renewed attention because of its unique properties. Characterizing and elucidating its atomic dynamics remains elusive despite numerous studies, primarily because of the challenges in quantifying atomic-scale dynamics in liquids. Recent developments in inelastic neutron scattering enable us to measure the Van Hove correlation function that describes the real-space motion of liquid atoms. Here, in this work, we use this approach to reveal the dynamics in gallium liquids and find the co-existence of two dynamical medium-range orders (MROs), which have a dynamical behavior distinct from that of the short-range order (SRO). We propose that these MROs are driven by global forces in the form of two density waves, as a direct consequence of the underlying competition between ionic core repulsion and valence electron cohesion. We suggest that the density wave approach is not only applicable to other metallic liquids exhibiting similar structural anomalies, but also offers a promising direction for elucidating the dynamics of complex liquids and glasses by linking electronic-state fluctuations to atomic dynamics.

Hua, Chengyun [Oak Ridge National Laboratory (ORNL↗
DOE OSTI2020

Physical, numerical, and computational challenges of modeling neutrino transport in core-collapse supernovae

The proposal that core collapse supernovae are neutrino driven is still the subject of active investigation more than 50 years after the seminal paper by Colgate and White. The modern version of this paradigm, which we owe to Wilson, proposes that the supernova shock wave is powered by neutrino heating, mediated by the absorption of electron-flavor neutrinos and antineutrinos emanating from the proto-neutron star surface, or neutrinosphere. Neutrino weak interactions with the stellar core fluid, the theory of which is still evolving, are flavor and energy dependent. The associated neutrino mean free paths extend over many orders of magnitude and are never always small relative to the stellar core radius. Thus, neutrinos are never always fluid like. Instead, a kinetic description of them in terms of distribution functions that determine the number density of neutrinos in the six-dimensional phase space of position, direction, and energy, for both neutrinos and antineutrinos of each flavor, or in terms of angular moments of these neutrino distributions that instead provide neutrino number densities in the four-dimensional phase-space subspace of position and energy, is needed. In turn, the computational challenge is twofold: (i) to map the kinetic equations governing the evolution of these distributions or moments onto discrete representations that are stable, accurate, and, perhaps most important, respect physical laws such as conservation of lepton number and energy and the Fermi–Dirac nature of neutrinos and (ii) to develop efficient, supercomputer-architecture-aware solution methods for the resultant nonlinear algebraic equations. In this review, we present the current state of the art in attempts to meet this challenge.

79 ASTRONOMY AND ASTROPHYSICS↗