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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 OSTI2017

Imaging the square of the correlated two-electron wave function of a hydrogen molecule

The toolbox for imaging molecules is well-equipped today. Some techniques visualize the geometrical structure, others the electron density or electron orbitals. Molecules are many-body systems for which the correlation between the constituents is decisive and the spatial and the momentum distribution of one electron depends on those of the other electrons and the nuclei. Such correlations have escaped direct observation by imaging techniques so far. Here, we implement an imaging scheme which visualizes correlations between electrons by coincident detection of the reaction fragments after high energy photofragmentation. With this technique, we examine the H 2 two-electron wave function in which electron-electron correlation beyond the mean-field level is prominent. We visualize the dependence of the wave function on the internuclear distance. High energy photoelectrons are shown to be a powerful tool for molecular imaging. Finally, our study paves the way for future time resolved correlation imaging at FELs and laser based X-ray sources.

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

Electronic correlations and flattened band in magnetic Weyl semimetal candidate Co 3 Sn 2 S 2

The interplay between electronic correlations and topological protection may offer a rich avenue for discovering emergent quantum phenomena in condensed matter. However, electronic correlations have so far been little investigated in Weyl semimetals (WSMs) by experiments. Here, we report a combined optical spectroscopy and theoretical calculation study on the strength and effect of electronic correlations in a magnet Co 3 Sn 2 S 2 . The electronic kinetic energy estimated from our optical data is about half of that obtained from single-particle ab initio calculations in the ferromagnetic ground state, which indicates intermediate-strength electronic correlations in this system. Furthermore, comparing the energy and side-slope ratios between the interband-transition peaks at high energies in the experimental and single-particle-calculation-derived optical conductivity spectra with the bandwidth-renormalization factors obtained by many-body calculations enables us to estimate the Coulomb-interaction strength (U ~ 4 eV) in Co 3 Sn 2 S 2 . Besides, a sharp experimental optical conductivity peak at low energy, which is absent in the single-particle-calculation-derived spectrum but is consistent with the optical conductivity peaks obtained by many-body calculations with U ~ 4 eV, indicates that an electronic band connecting the two Weyl cones is flattened by electronic correlations and emerges near the Fermi energy in Co 3 Sn 2 S 2 . Our work paves the way for exploring flat-band-generated quantum phenomena in WSMs.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Ultra-flat and long-lived plasmons in a strongly correlated oxide

Plasmons in strongly correlated systems are attracting considerable attention due to their unconventional behavior caused by electronic correlation effects. Recently, flat plasmons with nearly dispersionless frequency-wave vector relations have drawn significant interest because of their intriguing physical origin and promising applications. However, these flat plasmons exist primarily in low-dimensional materials with limited wave vector magnitudes (q< ~0.7 Å –1 ). Here, we show that long-lived flat plasmons can propagate up to ~1.2 Å –1 in α-Ti 2 O 3 , a strongly correlated three-dimensional Mott-insulator, with an ultra-small energy fluctuation (<40 meV). The strong correlation effect renormalizes the electronic bands near Fermi level with a small bandwidth, which is responsible for the flat plasmons in α-Ti 2 O 3 . Moreover, these flat plasmons are not affected by Landau damping over a wide range of wave vectors (q < ~1.2 Å –1 ) due to symmetry constrains on the electron wavefunctions. Our work provides a strategy for exploring flat plasmons in strongly correlated systems, which in turn may give rise to novel plasmonic devices in which flat and long-lived plasmons are desirable.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Thermodynamic behavior of correlated electron-hole fluids in van der Waals heterostructures

Abstract Coupled two-dimensional electron-hole bilayers provide a unique platform to study strongly correlated Bose-Fermi mixtures in condensed matter. Electrons and holes in spatially separated layers can bind to form interlayer excitons, composite Bosons expected to support high-temperature exciton condensates. The interlayer excitons can also interact strongly with excess charge carriers when electron and hole densities are unequal. Here, we use optical spectroscopy to quantitatively probe the local thermodynamic properties of strongly correlated electron-hole fluids in MoSe 2 /hBN/WSe 2 heterostructures. We observe a discontinuity in the electron and hole chemical potentials at matched electron and hole densities, a definitive signature of an excitonic insulator ground state. The excitonic insulator is stable up to a Mott density of ~0.8 × 10 12 cm −2 and has a thermal ionization temperature of ~70 K. The density dependence of the electron, hole, and exciton chemical potentials reveals strong correlation effects across the phase diagram. Compared with a non-interacting uniform charge distribution, the correlation effects lead to significant attractive exciton-exciton and exciton-charge interactions in the electron-hole fluid. Our work highlights the unique quantum behavior that can emerge in strongly correlated electron-hole systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Emergent flat band and topological Kondo semimetal driven by orbital-selective correlations

Flat electronic bands are expected to show proportionally enhanced electron correlations, which may generate a plethora of novel quantum phases and unusual low-energy excitations. They are increasingly being pursued in d-electron-based systems with crystalline lattices that feature destructive electronic interference, where they are often topological. Such flat bands, though, are generically located far away from the Fermi energy, which limits their capacity to partake in the low-energy physics. Here we show that electron correlations produce emergent flat bands that are pinned to the Fermi energy. We demonstrate this effect within a Hubbard model, in the regime described by Wannier orbitals where an effective Kondo description arises through orbital-selective Mott correlations. Moreover, the correlation effect cooperates with symmetry constraints to produce a topological Kondo semimetal. Our results motivate a novel design principle for Weyl Kondo semimetals in a new setting, viz.d-electron-based materials on suitable crystal lattices, and uncover interconnections among seemingly disparate systems that may inspire fresh understandings and realizations of correlated topological effects in quantum materials and beyond.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

Electron correlation and incipient flat bands in the Kagome superconductor CsCr 3 Sb 5

Correlated kagome materials exhibit a compelling interplay between lattice geometry, electron correlation, and topology. In particular, the flat bands near the Fermi level provide a fertile playground for novel many-body states. Here we investigate the electronic structure of CsCr 3 Sb 5 using high-resolution angle-resolved photoemission spectroscopy and ab-initio calculations. Our results suggest that Cr 3d electrons are intrinsically incoherent, showing strong electron correlation amplified by Hund’s coupling. Notably, we identify incipient flat bands close to the Fermi level, which are expected to significantly influence the electronic properties of the system. Across the density-wave-like transition at 55 K, we observe a drastic enhancement of the electron scattering rate, which aligns with the semiconducting-like property at high temperatures. These findings establish CsCr 3 Sb 5 as a strongly correlated Hund’s metal with incipient flat bands near the Fermi level, which provides an electronic basis for understanding its novel properties compared to the weakly correlated AV 3 Sb 5 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Electron correlation effects on exchange interactions and spin excitations in 2D van der Waals materials

Despite serious effort, the nature of the magnetic interactions and the role of electron-correlation effects in magnetic two-dimensional (2D) van der Waals materials remains elusive. Using CrI 3 as a model system, we show that the calculated electronic structure including nonlocal electron correlations yields spin excitations consistent with inelastic neutron-scattering measurements. Remarkably, this approach identifies an unreported correlation-enhanced interlayer super-superexchange, which rotates the magnon Dirac lines off, and introduces a gap along the high-symmetry Γ-K-M path. This discovery provides a different perspective on the gap-opening mechanism observed in CrI 3 , which was previously associated with spin–orbit coupling through the Dzyaloshinskii–Moriya interaction or Kitaev interaction. Our observation elucidates the critical role of electron correlations on the spin ordering and spin dynamics in magnetic van der Waals materials and demonstrates the necessity of explicit treatment of electron correlations in the broad family of 2D magnetic materials.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Incommensurate charge-stripe correlations in the kagome superconductor CsV 3 Sb 5–x Sn x

The class of AV 3 Sb 5 (A=K, Rb, Cs) kagome metals hosts unconventional charge density wave states seemingly intertwined with their low temperature superconducting phases. The nature of the coupling between these two states and the potential presence of nearby, competing charge instabilities however remain open questions. This phenomenology is strikingly highlighted by the formation of two ‘domes’ in the superconducting transition temperature upon hole-doping CsV 3 Sb 5 . Here we track the evolution of charge correlations upon the suppression of long-range charge density wave order in the first dome and into the second of the hole-doped kagome superconductor CsV 3 Sb 5–x Sn x . Initially, hole-doping drives interlayer charge correlations to become short-ranged with their periodicity diminished along the interlayer direction. Beyond the peak of the first superconducting dome, the parent charge density wave state vanishes and incommensurate, quasi-1D charge correlations are stabilized in its place. These competing, unidirectional charge correlations demonstrate an inherent electronic rotational symmetry breaking in CsV 3 Sb 5 , and reveal a complex landscape of charge correlations within its electronic phase diagram. Our data suggest an inherent 2k ƒ charge instability and competing charge orders in the AV 3 Sb 5 class of kagome superconductors.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Correlated insulating states at fractional fillings of the WS 2 /WSe 2 moiré lattice

Moiré superlattices of van der Waals materials, such as twisted graphene and transitional metal dichalcogenides, have recently emerged as a fascinating platform to study strongly correlated states in two dimensions (2D), thanks to the strong electron interaction in the moiré minibands. In most systems, the correlated states appear when the moiré lattice is filled by integer number of electrons per moiré unit cell. Recently, correlated states at fractional fillings of 1/3 and 2/3 holes per moiré unit cell has been reported in the WS 2 /WSe 2 heterobilayer, hinting the long range nature of the electron interaction. In this work, employing a scanning microwave impedance microscopy technique that is sensitive to local electrical properties, we observe a series of correlated insulating states at fractional fillings of the moiré minibands on both electron- and hole-doped sides in angle-aligned WS 2 /WSe 2 hetero-bilayers, with certain states persisting at temperatures up to 120 K. Monte Carlo simulations reveal that these insulating states correspond to ordering of electrons in the moiré lattice with a periodicity much larger than the moiré unit cell, indicating a surprisingly strong and long-range interaction beyond the nearest neighbors. Our findings usher in unprecedented opportunities in the study of strongly correlated states in two dimensions.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Imaging local discharge cascades for correlated electrons in WS 2 /WSe 2 moiré superlattices

Transition metal dichalcogenide moiré heterostructures provide an ideal platform to explore the extended Hubbard model, where long-range Coulomb interactions play a critical role in determining strongly correlated electron states. This has led to experimental observations of Mott insulator states at half filling as well as a variety of extended Wigner crystal states at different fractional fillings. However, a microscopic understanding of these emerging quantum phases is still lacking. Here we describe a scanning tunnelling microscopy (STM) technique for the local sensing and manipulation of correlated electrons in a gated WS 2 /WSe 2 moiré superlattice, which enables the experimental extraction of fundamental extended Hubbard model parameters. We demonstrate that the charge state of the local moiré sites can be imaged by their influence on the STM tunnelling current. In addition to imaging, we are also able to manipulate the charge state of correlated electrons. When we ramp the bias on the STM tip, there is a local discharge cascade of correlated electrons in the moiré superlattice, which allows us to estimate the nearest-neighbour Coulomb interaction. Two-dimensional mapping of the moiré electron charge states also enables us to determine the on-site energy fluctuations at different moiré sites. Furthermore, our technique should be broadly applicable to many semiconductor moiré systems, offering a powerful tool for the microscopic characterization and control of strongly correlated states in moiré superlattices.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Noise reduction in X-ray photon correlation spectroscopy with convolutional neural networks encoder–decoder models

Abstract Like other experimental techniques, X-ray photon correlation spectroscopy is subject to various kinds of noise. Random and correlated fluctuations and heterogeneities can be present in a two-time correlation function and obscure the information about the intrinsic dynamics of a sample. Simultaneously addressing the disparate origins of noise in the experimental data is challenging. We propose a computational approach for improving the signal-to-noise ratio in two-time correlation functions that is based on convolutional neural network encoder–decoder (CNN-ED) models. Such models extract features from an image via convolutional layers, project them to a low dimensional space and then reconstruct a clean image from this reduced representation via transposed convolutional layers. Not only are ED models a general tool for random noise removal, but their application to low signal-to-noise data can enhance the data’s quantitative usage since they are able to learn the functional form of the signal. We demonstrate that the CNN-ED models trained on real-world experimental data help to effectively extract equilibrium dynamics’ parameters from two-time correlation functions, containing statistical noise and dynamic heterogeneities. Strategies for optimizing the models’ performance and their applicability limits are discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Correlative single-cell hard X-ray computed tomography and X-ray fluorescence imaging

Abstract X-ray computed tomography (XCT) and X-ray fluorescence (XRF) imaging are two non-invasive imaging techniques to study cellular structures and chemical element distributions, respectively. However, correlative X-ray computed tomography and fluorescence imaging for the same cell have yet to be routinely realized due to challenges in sample preparation and X-ray radiation damage. Here we report an integrated experimental and computational workflow for achieving correlative multi-modality X-ray imaging of a single cell. The method consists of the preparation of radiation-resistant single-cell samples using live-cell imaging-assisted chemical fixation and freeze-drying procedures, targeting and labeling cells for correlative XCT and XRF measurement, and computational reconstruction of the correlative and multi-modality images. With XCT, cellular structures including the overall structure and intracellular organelles are visualized, while XRF imaging reveals the distribution of multiple chemical elements within the same cell. Our correlative method demonstrates the feasibility and broad applicability of using X-rays to understand cellular structures and the roles of chemical elements and related proteins in signaling and other biological processes.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Correlation-driven electronic reconstruction in FeTe 1−x Se x

Electronic correlation is of fundamental importance to high temperature superconductivity. While the low energy electronic states in cuprates are dominantly affected by correlation effects across the phase diagram, observation of correlation-driven changes in fermiology amongst the iron-based superconductors remains rare. Here we present experimental evidence for a correlation-driven reconstruction of the Fermi surface tuned independently by two orthogonal axes of temperature and Se/Te ratio in the iron chalcogenide family FeTe 1−x Se x . We demonstrate that this reconstruction is driven by the de-hybridization of a strongly renormalized d xy orbital with the remaining itinerant iron 3 d orbitals in the emergence of an orbital-selective Mott phase. Our observations are further supported by our theoretical calculations to be salient spectroscopic signatures of such a non-thermal evolution from a strongly correlated metallic phase into an orbital-selective Mott phase in d xy as Se concentration is reduced.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Generalized-active-space pair-density functional theory: an efficient method to study large, strongly correlated, conjugated systems

Predicting ground- and excited-state properties of open-shell organic molecules by electronic structure theory can be challenging because an accurate treatment has to correctly describe both static and dynamic electron correlation. Strongly correlated systems, i.e., systems with near-degeneracy correlation effects, are particularly troublesome. Multiconfigurational wave function methods based on an active space are adequate in principle, but it is impractical to capture most of the dynamic correlation in these methods for systems characterized by many active electrons. Here, we recently developed a new method called multiconfiguration pair-density functional theory (MC-PDFT), that combines the advantages of wave function theory and density functional theory to provide a more practical treatment of strongly correlated systems. Here we present calculations of the singlet–triplet gaps in oligoacenes ranging from naphthalene to dodecacene. Calculations were performed for unprecedently large orbitally optimized active spaces of 50 electrons in 50 orbitals, and we test a range of active spaces and active space partitions, including four kinds of frontier orbital partitions. We show that MC-PDFT can predict the singlet–triplet splittings for oligoacenes consistent with the best available and much more expensive methods, and indeed MC-PDFT may constitute the benchmark against which those other models should be compared, given the absence of experimental data.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Transition-state correlations for predicting thermochemistry of adsorbates and surface reactions

Estimating thermochemical properties from linear correlations may provide a pathway to circumvent expensive density functional theory (DFT) calculations for quantities such as pre-exponentials and temperature corrections to DFT energies. Here, in this work, we construct thermochemical scaling relations between C 1 –C 6 n-alkanes in the gas phase and adsorbed alkyl chains extending from several transition metal surfaces, and examine changes in the slope and fit between metals and adsorption sites. We subsequently add –OH, –NH 2 , C$=$O, and C$=$C functional groups to the C 1 –C 6 molecules and demonstrate strong linear correlations for thermochemistry across all species. We broaden the correlations to incorporate transition states of C 1 –C 6 n-alkane dehydrogenation reactions, where thermochemistry for computationally prohibitive transition-state calculations can be quickly assessed. Additionally, we rationalize the linearity of thermochemical correlations based on the composition of the homologous series and theoretical assessments. As an application of the correlations, we estimate pre-exponentials for elementary surface reactions of ethane and propane hydrogenolysis on Ru(0001), which is of relevance to plastic hydrogenolysis. Depending on kinetically important steps, entropic contributions may be necessary to include in certain reaction mechanisms; in contrasting examples, entropies are found to be relatively insignificant for ethane hydrogenolysis but pertinent for propane hydrogenolysis.

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

Diffusioosmotic flow reversals due to ion–ion electrostatic correlations

Existing theories of diffusioosmosis have neglected ion–ion electrostatic correlations, which are important in concentrated electrolytes. Here, we develop a mathematical model to numerically compute the diffusioosmotic mobilities of binary symmetric electrolytes across low to high concentrations in a charged parallel-plate channel. We use the modified Poisson equation to model the ion–ion electrostatic correlations and the Bikerman model to account for the finite size of ions. We report two key findings. First, ion–ion electrostatic correlations can cause a unique reversal in the direction of diffusioosmosis. Such a reversal is not captured by existing theories, occurs at ≈ 0.4 M for a monovalent electrolyte, and at a much lower concentration of ≈ 0.003 M for a divalent electrolyte in a channel with the same surface charge. This highlights that diffusioosmosis of a concentrated electrolyte can be qualitatively different from that of a dilute electrolyte, not just in its magnitude but also its direction. Second, we predict a separate diffusioosmotic flow reversal, which is not due to electrostatic correlations but the competition between the underlying chemiosmosis and electroosmosis. This reversal can be achieved by varying the magnitude of the channel surface charge without changing its sign. However, electrostatic correlations can radically change how this flow reversal depends on the channel surface charge and ion diffusivity between a concentrated and a dilute electrolyte. Furthermore, the mathematical model developed here can be used to design diffusioosmosis of dilute and concentrated electrolytes, which is central to applications such as species mixing and separation, enhanced oil recovery, and reverse electrodialysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Measurement‐based correlation approach for power system dynamic response estimation

Understanding power system dynamics is essential for online stability assessment and control applications. Global positioning system‐synchronised phasor measurement units and frequency disturbance recorders (FDRs) make power system dynamics visible and deliver an accurate picture of the overall operation condition to system operators. However, in the actual field implementations, some measurement data can be inaccessible for various reasons, for example, most notably failure of communication. In this study, a measurement‐based approach is proposed to estimate the missing power system dynamics. Specifically, a correlation coefficient index is proposed to describe the correlation relationship between different measurements. Then, the auto‐regressive with exogenous input identification model is employed to estimate the missing system dynamic response. The US Eastern Interconnection is utilised in this study as a case study. The robustness of the correlation approach is verified by a wide variety of case studies as well. Finally, the proposed correlation approach is applied to the real FDR data for power system dynamic response estimation. The results indicate that the correlation approach could help select better input locations and thus improve the response estimation accuracy.

Bai, Feifei↗
DOE OSTI2016

Planck 2015 results: XXIII. The thermal Sunyaev-Zeldovich effect-cosmic infrared background correlation

In this paper, we use Planck data to detect the cross-correlation between the thermal Sunyaev-Zeldovich (tSZ) effect and the infrared emission from the galaxies that make up the the cosmic infrared background (CIB). We first perform a stacking analysis towards Planck-confirmed galaxy clusters. We detect infrared emission produced by dusty galaxies inside these clusters and demonstrate that the infrared emission is about 50% more extended than the tSZ effect. Modelling the emission with a Navarro-Frenk-White profile, we find that the radial profile concentration parameter is c 500 = 1.00 +0.18 -0.15 . This indicates that infrared galaxies in the outskirts of clusters have higher infrared flux than cluster-core galaxies. We also study the cross-correlation between tSZ and CIB anisotropies, following three alternative approaches based on power spectrum analyses: (i) using a catalogue of confirmed clusters detected in Planck data; (ii) using an all-sky tSZ map built from Planck frequency maps; and (iii) using cross-spectra between Planck frequency maps. With the three different methods, we detect the tSZ-CIB cross-power spectrum at significance levels of (i) 6σ; (ii) 3σ; and (iii) 4σ. We model the tSZ-CIB cross-correlation signature and compare predictions with the measurements. The amplitude of the cross-correlation relative to the fiducial model is A tSZ-CIB = 1.2 ± 0.3. Finally, this result is consistent with predictions for the tSZ-CIB cross-correlation assuming the best-fit cosmological model from Planck 2015 results along with the tSZ and CIB scaling relations.

79 ASTRONOMY AND ASTROPHYSICS↗