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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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Strongly correlated Chern insulators in magic-angle twisted bilayer graphene

Interactions between electrons and the topology of their energy bands can create unusual quantum phases of matter. Most topological electronic phases appear in systems with weak electron–electron interactions. The instances in which topological phases emerge only as a result of strong interactions are rare and mostly limited to those realized in intense magnetic fields. The discovery of flat electronic bands with topological character in magic-angle twisted bilayer graphene (MATBG) has created a unique opportunity to search for strongly correlated topological phases. Here we introduce a local spectroscopic technique using a scanning tunnelling microscope to detect a sequence of topological insulators in MATBG with Chern numbers C = ±1, ±2 and ±3, which form near filling factors of ±3, ±2 and ±1 electrons per moiré unit cell, respectively, and are stabilized by modest magnetic fields. One of the phases detected here (C = +1) was previously observed when the sublattice symmetry of MATBG was intentionally broken by a hexagonal boron nitride substrate, with interactions having a secondary role. We also demonstrate that strong electron–electron interactions alone can produce not only the previously observed phase, but also other unexpected Chern insulating phases in MATBG. The full sequence of phases that we observe can be understood by postulating that strong correlations favour breaking time-reversal symmetry to form Chern insulators that are stabilized by weak magnetic fields. Our findings illustrate that many-body correlations can create topological phases in moiré systems beyond those anticipated from weakly interacting models.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

First-principles electron-phonon interactions and polarons in the parent cuprate La 2 CuO 4

Understanding electronic interactions in high-temperature superconductors is an outstanding challenge. In the widely studied cuprate materials, experimental evidence points to strong electron-phonon ( e -ph) coupling and broad photoemission spectra. Yet, the microscopic origin of this behavior is not fully understood. Here, we study e -ph interactions and polarons in a prototypical parent (undoped) cuprate, La 2 CuO 4 (LCO), by means of first-principles calculations. Leveraging parameter-free Hubbard-corrected density functional theory, we obtain a ground state with the band gap and Cu magnetic moment in nearly exact agreement with experiments. This enables a quantitative characterization of e -ph interactions. Our calculations reveal two classes of longitudinal optical (LO) phonons with strong e -ph coupling to hole states. These modes consist of bond stretching and bond bending in the Cu-O plane as well as vibrations of apical O atoms. The hole spectral functions, obtained with a cumulant method that can capture strong e -ph coupling, exhibit broad quasiparticle peaks with a small spectral weight ( Z ≈ 0.25 ) and pronounced LO-phonon sidebands characteristic of polaron effects. Our calculations predict features observed in photoemission spectra, including a 40-meV peak in the e -ph coupling distribution function not explained by existing models. These results show that the universal strong e -ph coupling found experimentally in doped lanthanum cuprates is also present in the parent compound, and elucidate its microscopic origin. Published by the American Physical Society 2025

Chang, Benjamin K. (ORCID:0000000313049324)↗
DOE OSTI2016

Kinetic interpretation of resonance phenomena in low pressure capacitively coupled radio frequency plasmas

Low pressure capacitive radio frequency (RF) plasmas are often described by equivalent circuit models based on fluid approaches that predict the self-excitation of resonances, e.g., high frequency oscillations of the total current in asymmetric discharges, but do not provide a kinetic interpretation of these effects. In fact, they leave important questions open: How is current continuity ensured in the presence of energetic electron beams generated by the expanding sheaths that lead to a local enhancement of the conduction current propagating through the bulk? How do the beam electrons interact with cold bulk electrons? What is the kinetic origin of resonance phenomena? Based on kinetic simulations, we find that the energetic beam electrons interact with cold bulk electrons (modulated on a timescale of the inverse local electron plasma frequency) via a time dependent electric field outside the sheaths. This electric field is caused by the electron beam itself, which leaves behind a positive space charge, that attracts cold bulk electrons towards the expanding sheath. The resulting displacement current ensures current continuity by locally compensating the enhancement of the conduction current. The backflow of cold electrons and their interaction with the nonlinear plasma sheath cause the generation of multiple electron beams during one phase of sheath expansion and contribute to a strongly non-sinusoidal RF current. These kinetic mechanisms are the basis for a fundamental understanding of the electron power absorption dynamics and resonance phenomena in such plasmas, which are found to occur in discharges of different symmetries including perfectly symmetric plasmas.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1980

Modified Iterative Extended Hueckel. 1: Theory

Iterative Extended Huekel is modified by inclusion of explicit effective internuclear and electronic interactions. The one electron energies are shown to obey a variational principle because of the form of the effective electronic interactions. The modifications permit mimicking of aspects of valence bond theory with the additional feature that the energies associated with valence bond type structures are explicitly calculated. In turn, a hybrid molecular, orbital valence, bond scheme is introduced which incorporates variant total molecular electronic density distributions similar to the way that Iterative Extended Hueckel incorporates atoms.

Aronowitz, S.↗
DOE OSTI2015

Adequacy of damped dynamics to represent the electron-phonon interaction in solids

In time-dependent density functional theory and Ehrenfest dynamics are used to calculate the electronic excitations produced by a moving Ni ion in a Ni crystal in the case of energetic MeV range (electronic stopping power regime), as well as thermal energy meV range (electron-phonon interaction regime). Results at high energy compare well to experimental databases of stopping power, and at low energy the electron-phonon interaction strength determined in this way is very similar to the linear response calculation and experimental measurements. Our approach to electron-phonon interaction as an electronic stopping process provides the basis for a unified framework to perform classical molecular dynamics of ion-solid interaction with ab initio type nonadiabatic terms in a wide range of energies.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Physics of Arbitrarily Doped Kondo Lattices: from a Commensurate Insulator to a Heavy Luttinger Liquid and a Protected Helical Metal

We study one-dimensional Kondo Lattices (KL) which consist of itinerant electrons interacting with Kondo impurities (KI) - localized quantum magnetic moments. We focus on KL with isotropic exchange interaction between electrons and KI and with a high KI density. The latter determines the principal r ole of the indirect interaction between KI for the low energy physics. Namely, the Kondo physics becomes suppressed and all properties are governed by spin ordering. We present a first-ever comprehensive analytical theory of such KL at an arbitrary doping and predict a variety of regimes with different electronic phases. They range from commensurate insulators (at filling factors 1/2, 1/4 and 3/4) to metals with strongly interacting conduction electrons (close to these three special cases) to an exotic phase of a helical metal. The helical metals can provide a unique platform for realization of an emergent protection of ballistic transport in quantum wires. We compare out theory with previously obtained numerical results and discuss possible experiments where the theory could be tested.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Electron-phonon interaction in three-barrier nanosystems as active elements of quantum cascade detectors

The theory of electron tunneling through an open nanostructure as an active element of a quantum cascade detector is developed, which takes into account the interaction of electrons with confined and interface phonons. Using the method of finite-temperature Green’s functions and the electron-phonon Hamiltonian in the representation of second quantization over all system variables, the temperature shifts and electron-level widths are calculated and the contributions of different electron-phonon-interaction mechanisms to renormalization of the spectral parameters are analyzed depending on the geometrical configuration of the nanosystem. Due to weak electron-phonon coupling in a GaAs/Al{sub 0.34}Ga{sub 0.66}As-based resonant tunneling nanostructure, the temperature shift and rf field absorption peak width are not very sensitive to the electron-phonon interaction and result from a decrease in potential barrier heights caused by a difference in the temperature dependences of the well and barrier band gaps.

36 MATERIALS SCIENCE↗
NASA NTRS1980

Interaction between electron holes in a strongly magnetized plasma

The interaction between electron holes in a strongly magnetized, plasma-filled waveguide is investigated by means of computer simulation. Two holes may or may not coalesce, depending on their amplitudes and velocities. The interaction between holes and Trivelpiece-Gould solitons is demonstrated to be weak.

Lynov, J. P.↗
DOE OSTI2025

Ultrafast Electron–Dipole Interactions in TeO- Photodetachment

We present direct experimental evidence of ultrafast coupling between ejected electrons and dynamically forming dipole moments in TeO, captured during the photodetachment of TeO?. By combining high-resolution cryogenic photoelectron spectroscopy with velocity-map imaging, we assess previously inaccessible excited states and resolve rich photoelectron angular distributions (PADs) that encode electron–dipole interactions. Systematic comparison of PADs from femtosecond and picosecond lasers reveals striking deviations from free-electron behavior, representing direct evidence of a transient dipole moment evolving on femtosecond timescales. Quantitative analysis pinpoints the dipole buildup time to be within ~60 fs, providing real-time access to the birth of a molecular dipole field. This work establishes a general approach to probing electron-dipole interactions in their formation stages, offering fundamental insights into the ultrafast interplay between departing electrons and transient polar systems — a process that lies at the core of atomic, molecular, and ultrafast physics.

Yang, Fan↗
DOE OSTI2024

Supernova electron-neutrino interactions with xenon in the nEXO detector

Electron-neutrino charged-current interactions with xenon nuclei were modeled in the nEXO neutrinoless double-𝛽 decay detector (∼5 metric ton, 90% 136 Xe, 10% 134 Xe) to evaluate its sensitivity to supernova neutrinos. Predictions for event rates and detectable signatures were modeled using the Model of Argon Reaction Low Energy Yields (MARLEY) event generator. We find good agreement between MARLEY’s predictions and existing theoretical calculations of the inclusive cross sections at supernova neutrino energies. The interactions modeled by MARLEY were simulated within the nEXO simulation framework and were run through an example reconstruction algorithm to determine the detector’s efficiency for reconstructing these events. The simulated data, incorporating the detector response, were used to study the ability of nEXO to reconstruct the incident electron-neutrino spectrum and these results were extended to a larger xenon detector of the same isotope enrichment. We estimate that nEXO will be able to observe electron-neutrino interactions with xenon from supernovae as far as 5–8 kpc from Earth, while the ability to reconstruct incident electron-neutrino spectrum parameters from observed interactions in nEXO is limited to closer supernovae.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2015

Generation of the magnetic helicity in a neutron star driven by the electroweak electron-nucleon interaction

We study the instability of magnetic fields in a neutron star core driven by the parity violating part of the electron-nucleon interaction in the Standard Model. Assuming a seed field of the order 10{sup 12} G, that is a common value for pulsars, one obtains its amplification due to such a novel mechanism by about five orders of magnitude, up to 10{sup 17} G, at time scales ∼ (10{sup 3}–10{sup 5}) yr. This effect is suggested to be a possible explanation of the origin of the strongest magnetic fields observed in magnetars. The growth of a seed magnetic field energy density is stipulated by the corresponding growth of the magnetic helicity density due to the presence of the anomalous electric current in the Maxwell equation. Such an anomaly is the sum of the two competitive effects: (i) the chiral magnetic effect driven by the difference of chemical potentials for the right and left handed massless electrons and (ii) constant chiral electroweak electron-nucleon interaction term, which has the polarization origin and depends on the constant neutron density in a neutron star core. The remarkable issue for the decisive role of the magnetic helicity evolution in the suggested mechanism is the arbitrariness of an initial magnetic helicity including the case of non-helical fields from the beginning. The tendency of the magnetic helicity density to the maximal helicity case at large evolution times provides the growth of a seed magnetic field to the strongest magnetic fields in astrophysics.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Many-body Green’s function theory for electron-phonon interactions: Ground state properties of the Holstein dimer

We study ground-state properties of a two-site, two-electron Holstein model describing two molecules coupled indirectly via electron-phonon interaction by using both exact diagonalization and self-consistent diagrammatic many-body perturbation theory. The Hartree and self-consistent Born approximations used in the present work are studied at different levels of self-consistency. The governing equations are shown to exhibit multiple solutions when the electron-phonon interaction is sufficiently strong, whereas at smaller interactions, only a single solution is found. The additional solutions at larger electron-phonon couplings correspond to symmetry-broken states with inhomogeneous electron densities. A comparison to exact results indicates that this symmetry breaking is strongly correlated with the formation of a bipolaron state in which the two electrons prefer to reside on the same molecule. The results further show that the Hartree and partially self-consistent Born solutions obtained by enforcing symmetry do not compare well with exact energetics, while the fully self-consistent Born approximation improves the qualitative and quantitative agreement with exact results in the same symmetric case. This together with a presented natural occupation number analysis supports the conclusion that the fully self-consistent approximation describes partially the bipolaron crossover. These results contribute to better understanding how these approximations cope with the strong localizing effect of the electron-phonon interaction.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗