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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 721 records · Page 40
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

First-principles theory for Schottky barrier physics

We develop a first-principles theory for Schottky barrier physics. The Poisson equation is solved selfconsistently with the electrostatic charge density over the entire barrier using the density functional theory (DFT) electronic structure converged locally, allowing computation of a Schottky barrier entirely from DFT involving thousands of atomic layers in the semiconductor (SC). Here, the induced charge in the bulk consists of conduction and valence band charges from doping and band bending, as well as charge from the evanescent states in the gap of the SC. The Schottky barrier height (SBH) is determined when the induced charge density and the induced electrostatic potential reach self-consistency. Tests on the GaAs-graphene and Si/Al heterostructures yield SBH, width, along with depletion and inversion layers obtained self-consistently as functions of temperature and bulk doping.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Three-dimensional charge density wave in the dual heavy fermion system UPt 2 Si 2

Heavy fermion liquids offer via their Kondo lattice diverse possibilities for exotic ground states. Using variable-temperature atomic pair distribution function analysis, we study the local atomic structure of the "dual" heavy fermion liquid UPt 2 Si 2 , which exhibits antiferromagnetism consistent with localized 5f-electron states and transport properties characteristic to itinerant 5f-"spd" hybridized electron systems. We show that UPt 2 Si 2 exhibits periodic lattice distortions (PLDs) involving both uranium and platinum atoms that are characteristic to three-dimensional charge density waves. Here, the temperature evolution of the PLDs tracks that of the transport and magnetic properties, suggesting the presence of little-known 5f-electron-lattice interactions. We argue that PLDs in heavy fermion liquids in general, and in particular in UPt 2 Si 2 , appear as new degrees of freedom that entangle competing electronic states and, as such, must be accounted for when their rich physics is considered.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Framework for phase transitions between the Maxwell and Gibbs constructions

By taking the nucleon-to-quark phase transition within a neutron star as an example, we present a thermodynamically consistent method to calculate the equation of state of ambient matter so that transitions that are intermediate to those of the familiar Maxwell and Gibbs constructions can be described. This method does not address the poorly known surface tension between the two phases microscopically (as, for example, in the calculation of the core pasta phases via the Wigner-Seitz approximation) but instead combines the local and global charge neutrality conditions characteristic of the Maxwell and Gibbs constructions, respectively. Overall charge neutrality is achieved by dividing the leptons to those that obey local charge neutrality (Maxwell) and those that maintain global charge neutrality (Gibbs). The equation of state is obtained by using equilibrium constraints derived from minimizing the total energy density. The results of this minimization are then used to calculate neutron star mass-radius curves, tidal deformabilities, equilibrium and adiabatic sound speeds, and nonradial g-mode oscillation frequencies for several intermediate constructions. Various quantities of interest transform smoothly from their Gibbs structures to those of Maxwell as the local-to-total electron ratio η, introduced to mimic the hadron-to-quark interface tension from 0 (Gibbs) to ∞ (Maxwell), is raised from 0 to 1. As a result, a notable exception is the g-mode frequency for the specific case of η = 1 for which a gap appears between the quark and hadronic branches.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Preferred Spin Excitations in the Bilayer Iron-Based Superconductor $CaK(Fe_{0.96}Ni_{0.04})_4As_4$ with Spin-Vortex Crystal Order

Spin-orbit coupling (SOC) is a key to understand the magnetically driven superconductivity in iron-based superconductors, where both local and itinerant electrons are present and the orbital angular momentum is not completely quenched. Here, we report a neutron scattering study on the bilayer compound CaK(Fe 0.96 Ni 0.04 ) 4 As 4 with superconductivity coexisting with a noncollinear spin-vortex crystal magnetic order that preserves the tetragonal symmetry of the Fe-Fe plane. In the superconducting state, two spin resonance modes with odd and even L symmetries due to the bilayer coupling are found similar to the undoped compound CaKFe 4 As 4 but at lower energies. Polarization analysis reveals that the odd mode is c-axis polarized, and the low-energy spin anisotropy can persist to the paramagnetic phase at high temperature, which closely resembles other systems with in-plane collinear and c-axis biaxial magnetic orders. Overall, these results provide the missing piece of the puzzle on the SOC effect in iron-pnictide superconductors, and also establish a common picture of c-axis preferred magnetic excitations below T c regardless of the details of magnetic pattern or lattice symmetry.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Kondo Lattice Model of Magic-Angle Twisted-Bilayer Graphene: Hund’s Rule, Local-Moment Fluctuations, and Low-Energy Effective Theory

For this work, we apply a generalized Schrieffer-Wolff transformation to the extended Anderson-like topological heavy fermion (THF) model for the magic-angle (θ=1.05°) twisted bilayer graphene (MATBLG) [Phys. Rev. Lett. 129, 047601 (2022)], to obtain its Kondo lattice limit. In this limit localized $\mathcal{f}$ electrons on a triangular lattice interact with topological conduction $\mathcal{c}$ electrons. By solving the exact limit of the THF model, we show that the integer fillings ν=0, ±1, ±2 are controlled by the heavy $\mathcal{f}$ electrons, while ν=±3 is at the border of a phase transition between two $\mathcal{f}$-electron fillings. For ν=0, ±1, ±2, we then calculate the Ruderman-Kittel-Kasuya-Yosida (RKKY) interactions between the $\mathcal{f}$ moments in the full model and analytically prove the SU(4) Hund’s rule for the ground state which maintains that two $\mathcal{f}$ electrons fill the same valley-spin flavor. Our (ferromagnetic interactions in the) spin model dramatically differ from the usual Heisenberg antiferromagnetic interactions expected at strong coupling. We show the ground state in some limits can be found exactly by employing a positive semidefinite “bond-operators” method. We then compute the excitation spectrum of the $\mathcal{f}$ moments in the ordered ground state, prove the stability of the ground state favored by RKKY interactions, and discuss the properties of the Goldstone modes, the (reason for the accidental) degeneracy of (some of) the excitation modes, and the physics of their phase stiffness. We develop a low-energy effective theory for the $\mathcal{f}$ moments and obtain analytic expressions for the dispersion of the collective modes. We discuss the relevance of our results to the spin-entropy experiments in TBG.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Computing Edge States without Hard Truncation

We present a numerical method which accurately computes the discrete spectrum and associated bound states of semi-infinite Hamiltonians which model electronic “edge” states localized at boundaries of one- and two-dimensional crystalline materials. The problem is nontrivial since arbitrarily large finite “hard” (Dirichlet) truncations of the Hamiltonian in the infinite bulk direction tend to produce spurious bound states partially supported at the truncation. Our method, which overcomes this difficulty, is to compute the Green's function of the semi-infinite Hamiltonian by imposing an appropriate boundary condition in the bulk direction; then, the spectral data is recovered via Riesz projection. We demonstrate our method's effectiveness by studies of edge states at a graphene zig-zag edge in the presence of defects modeled both by a discrete tight-binding model and a continuum PDE model under finite difference discretization. Our method may also be used to study states localized at domain wall-type edges in one- and two-dimensional materials where the edge Hamiltonian is infinite in both directions; we demonstrate this for the case of a tight-binding model of distinct honeycomb structures joined along a zig-zag edge. Here, we expect our method to be useful for designing novel devices based on precise wave-guiding by edge states.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Final Technical Report for DE-SC0021049: Manipulating interfacial reactivity with atomically layered heterostructures

This final technical report summarizes the work accomplished in this DOE Early Career Research Program project that has established moiré superlattice materials and two-dimensional (2D) heterostructures as a highly tunable platform for controlling heterogeneous charge transfer (ET) kinetics at solid-liquid interfaces. By precisely engineering van der Waals heterostructures of atomically thin 2D materials, particularly bilayer and trilayer graphene with controlled twist angles, this project demonstrated systematic control of interfacial charge transfer rates spanning three orders of magnitude. This research addresses fundamental questions about how electronic structure, charge localization, and atomic layer-dependent properties govern charge transfer at electrochemical interfaces, with broad implications for energy conversion, electrocatalysis, and next-generation electrochemical devices.

36 MATERIALS SCIENCE↗
NASA NTRS1973

Electron avalanche structure determined by random walk theory

A self-consistent avalanche solution which accounts for collective long range Coulomb interactions as well as short range elastic and inelastic collisions between electrons and background atoms is made possible by a random walk technique. Results show that the electric field patterns in the early formation stages of avalanches in helium are close to those obtained from theory based on constant transport coefficients. Regions of maximum and minimum induced electrostatic potential phi are located on the axis of symmetry and within the volume covered by the electron swarm. As formation time continues, however, the region of minimum phi moves to slightly higher radii and the electric field between the extrema becomes somewhat erratic. In the intermediate formation periods the avalanche growth is slightly retarded by the high concentration of ions in the tail which oppose the external electric field. Eventually the formation of ions and electrons in the localized regions of high field strength more than offset this effect causing a very abrupt increase in avalanche growth.

Englert, G. W.↗
NASA NTRS1976

The MPD arc as a plasmadynamic laser source

The paper reports results of measurements of local plasma properties (electron density and temperature, radiance, and population density) in the recombining plasma flow of a high power (100 kW) quasi-steady MPD arc designed as a plasmadynamic laser source. The profiles of electron density and temperature and the populations of excited states of Ar II show large deviations from LTE and indicate the existence of population inversions between the 4d and 4p states.

Campbell, E. M.↗
NASA NTRS1979

Isis 1 observations at the source of auroral kilometric radiation

Observations of auroral kilometric radiation (AKR) were made by Isis 1 in the source region. The radiation is found to be generated in the extraordinary mode just above the local cut-off frequency and to emanate nearly perpendicular to the magnetic field. It occurs within local depletions of electron density, where the ratio of plasma frequency to cyclotron frequency is less than 0.2. The density depletion is restricted to altitudes above about 2000 km, and the upper AKR frequency limit corresponds to the extraordinary cut-off frequency at this altitude. AKR is observed from Isis 1 above the nighttime auroral zone over a wider extent in longitude than in latitude with an intense source region observed most often near 2200 LMT and 70 deg invariant latitude. It is directly related to inverted V electron precipitation events with an electron-to-wave energy conversion efficiency of the order of 0.1 to 1%.

Benson, R. F.↗
NASA NTRS1981

Auroral kilometric radiation source region observations from ISIS 1

The ISIS 1 observations of the high-frequency portion of the auroral kilometric radiation (AKR) spectrum are considered, that is, from the minimum frequency encountered for the extraordinary mode cut-off (approximately 450 kHz) to the upper frequency cut-off (approximately 800 kHz). AKR is found to be generated in the extraordinary mode just above the local cutoff frequency and to emanate in a direction that is nearly perpendicular to the magnetic field. It occurs within local depletions of electron density, where the ratio of plasma frequency to cyclotron frequency is below 0.2. The density depletion is restricted to altitudes above approximately 2,000 km, and the upper AKR frequency limit corresponds to the extraordinary cutoff frequency at this altitude.

Benson, R. F.↗
NASA NTRS1984

Detection of a radio emission at 3 kHz in the outer heliosphere

A radio source in the outer heliosphere has been detected by the plasma wave receivers on Voyagers 1 and 2. The radio emission is observed in the frequency range 2-3 kHz, and is above the local solar wind electron plasma frequency whenever supporting plasma density data are available. The maximum spectral density of the emission recorded is about 10 to the -14th V-squared/m-squared/Hz. The bandwidth of the radio noise is about 1 kHz. Possible sources include continuum radiation from Jupiter's distant magnetotail and radiation at the second harmonic of the plasma frequency at the heliopause. If the latter interpretation is correct, these data represent the first remote observations of the heliopause.

Kurth, W. S.↗
NASA NTRS1986

Dynamics of a discrete auroral arc

Porcupine Flight 4 data were used to determine the field-aligned currents associated with a southward moving discrete auroral arc in the postmidnight sector. Three different methods were used for determining the field-aligned current which should give identical results if the arcs are quasi-stationary and no parallel electric field exists between the payload and the dynamo region of the ionosphere. As long as the rocket is above the arc, the three methods agree. The integral of precipitating electron flux, the local magnetic field perturbations, and the divergence of the horizontal Pedersen current all indicate an upward current of 5 + or - 3 microamperes/sq m. Immediately north of the arc a strong downward current of about 10-20 microamperes/sq m is detected. The magnitude, however, is not well known because the rocket's velocity relative to the arc cannot be clearly established. Further north of the southward moving arc, the two methods that can be applied (magnetic field perturbations and divergence of the horizontal Pedersen current) yield contradictory results not only about the magnitude of the current but also about the direction of the current. It is suggested that this discrepancy is due to time-dependent electric field.

Bruening, K.↗
NASA NTRS1987

Ground-state properties of the periodic Anderson model

The ground-state energy, hybridization matrix element, local moment, and spin-density correlations of a one-dimensional, finite-chain, periodic, symmetric Anderson model are obtained by numerical simulations and compared with perturbation theory and strong-coupling results. It is found that the local f-electron spins are compensated by correlation with other f-electrons as well as band electrons leading to a nonmagnetic ground state.

Blankenbecler, R.↗
NASA NTRS1989

A multipoint case study of high-latitude daytime ULF pulsations

A multipoint case study approach is used to delineate significant morphological differences between, and distinct sources for, two kinds of high-latitude dayside ULF wave activity in the Pc 3 to Pi 1 frequency range. Evidence is presented that narrow-band Pc 3-4 pulsations appear roughly simultaneously at widely spaced locations in the dayside magnetosphere and polar cap and that their occurrence/intensity is controlled by the cone angle of the IMF, while broadband Pi 1 type activity appears to be related closely to precipitation of energetic plasma sheet electrons, hence more localized ionospheric activity. Additional evidence is provided that the cusp/cleft regions play a significant part in the transmission to low altitudes of at least some of the wave energy of solar wind-controlled pulsations.

Engebretson, M. J.↗
NASA NTRS1996

Plasma and energetic particle properties of dispersionless substorm injections at geosynchronous orbit

Using a year's worth of geosynchronous spacecraft data, the substorm associated behavior of the thermal plasma in the plasma sheet in relation to energetic particle injections is reviewed. Five classes of injection events were found: ion injections without accompanying electron injection at 21 local time (LT); ion injection followed a few minutes later by an electron injection at 22 LT; simultaneous ion and electron injection close to midnight; electron injections followed by an ion injection at 01 LT; and pure electron injections at 02 LT. The thermal electrons show a significant increase in temperature and pressure at substorm onset, while the density and thermal ion signatures are typically weak. Energetic ions are found to contribute to the total ion pressure and temperature. Preexisting perpendicular anisotropies in the thermal electrons and ions are reduced during the substorm growth phase, but are re-enhanced after onset.

Birn, J.↗
NASA NTRS2009

New Results from Fermi-LAT and Their Implications for the Nature of Dark Matter and the Origin of Cosmic Rays

The measured spectrum is compatible with a power law within our current systematic errors. The spectral index (-3.04) is harder than expected from previous experiments and simple theoretical considerations. "Pre-Fermi" diffusive model requires a harder electron injection spectrum (by 0.12) to fit the Fermi data, but inconsistent with positron excess reported by Pamela if it extends to higher energy. Additional component of electron flux from local source(s) may solve the problem; its origin, astrophysical or exotic, is still unclear. Valuable contribution to the calculation of IC component of diffuse gamma radiation.

Moiseev, Alexander↗