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DOE OSTI2021

Unmasking the Origin of Kinks in the Photoemission Spectra of Cuprate Superconductors

The origin of a ubiquitous bosonic coupling feature in the photoemission spectra of high- T c cuprates, an energy-momentum dispersion “kink” observed at ~70 meV binding energy, remains a two-decade-old mystery. Understanding this phenomenon requires an accurate description of the coupling between the electron and some collective modes. In this work, we report ab initio calculations based on G W perturbation theory and show that correlation-enhanced electron-phonon interaction in cuprates gives rise to the strong kinks, which not only explains quantitatively the observations but provides new understanding of experiments. Our results reveal it is the electron density of states being the predominant factor in determining the doping dependence of the kink size, manifesting the multiband nature of the cuprates, as opposed to the prevalent belief of it being a measure of the mode-coupling strength.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2023

Effects of the surface termination and the oxygen vacancy position on LaNiO 3 ultra-thin films: First-principles study

In this study, while ultra-thin layers of the LaNiO 3 film exhibit a remarkable metal-insulator transition as the film thickness becomes smaller than a few unit cell (u.c.), the formation of possible oxygen vacancies and their effects on the correlated electronic structure have been rarely studied using first principles. Here, we investigate the effects of the surface termination and the oxygen vacancy position on the electronic properties and vacancy energetics of LaNiO 3 ultra-thin films under the compressive strain using density functional theory plus U (DFT + U). We find that oxygen vacancies can be easily formed in the Ni layers with the NiO 2 terminated surface (0.5 u.c. and 1.5 u.c. thickness) compared to the structures with the LaO terminated surface and the in-plane vacancy is energetically favored than the out-of-plane vacancy. When two vacancy sites are allowed, the Ni square plane geometry is energetically more stable in most cases as two oxygen vacancies tend to stay near a Ni ion. Strong anisotropy between the in-plane and out-of-plane vacancy formation as well as the layer and orbital dependent electronic structure occur due to strain, surface termination, charge reconstruction, and quantum confinement effects. The in-plane vacancy of the NiO 2 terminated structure is favored since the released charge due to the oxygen vacancy can be easily accommodated in the d x 2 -y 2 orbital, which is less occupied than the d z 2 orbital. Remarkably, the oxygen vacancy structure containing the Ni square-plane geometry becomes an insulating state in DFT + U with a sizable band gap of 1.2 eV because the large crystal field splitting between d z 2 and d x 2 -y 2 orbitals in the square-plane favors an insulating state and the Mott insulating state is induced in other Ni sites due to strong electronic correlations. In the thin-film structure without oxygen vacancies, the strong correlation effect in DFT + U drives a pseudogap ground state at the Fermi energy, similarly as the experimental photo-emission spectra; however, the variation of the DFT + U electronic structure depending on the surface termination becomes weaker compared to those obtained in DFT.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2024

Controlling the orbital Hall effect in gapped bilayer graphene in the terahertz regime

We study the orbital Hall effect (OHE) in the AC regime using bilayer graphene (BLG) as a prototypical material platform. While the unbiased BLG has gapless electronic spectra, applying a perpendicular electric field creates an energy band gap that can be continuously tuned from zero to high values. By exploiting this flexibility, we demonstrate the ability to control the behavior of AC orbital Hall conductivity. Particularly, we demonstrate that the orbital Hall conductivity at the neutrality point changes its signal at a critical frequency, the value of which is proportional to the perpendicular electric field. For BLG with narrow band gaps, the active frequency region for the AC OHE may extend to a few terahertz, which is experimentally accessible with current technologies. We also consider the introduction of a perpendicular magnetic field in the weak-coupling regime using first-order perturbation theory to illustrate how the breaking of time-reversal symmetry enables the emergence of the AC charge Hall effect in the charge-doped situation and modifies the AC orbital Hall conductivity. Our calculations suggest that BLG with narrow band gaps is a practical candidate for investigating time-dependent orbital angular momentum transport. Published by the American Physical Society 2024

36 MATERIALS SCIENCE↗

DOE OSTI2023

Synchronization of Alternative Models in a Supermodel and the Learning of Critical Behavior

“Supermodeling” climate by allowing different models to assimilate data from one another in run time has been shown to give results superior to those of any one model and superior to any weighted average of model outputs. The only free parameters, connection strengths between corresponding variables in each pair of models, are determined using some form of machine learning. It is demonstrated that supermodeling succeeds because near critical states, interscale interactions are important but unresolved processes cannot be effectively represented diagnostically in any single parameterization scheme. In two examples, a pair of toy quasigeostrophic (QG) channel models of the midlatitudes and a pair of ECHAM5 models of the tropical Pacific atmosphere with a common ocean, supermodels dynamically combine parameterization schemes so as to capture criticality, associated critical structures, and the supporting scale interactions. The QG supermodeling scheme extends a previous configuration in which two such models synchronize with intermodel connections only between medium-scale components of the flow; here the connections are trained against a third “real” model. Intermittent blocking patterns characterize the critical behavior thus obtained, even where such patterns are missing in the constituent models. In the ECHAM-based climate supermodel, the corresponding critical structure is the single ITCZ pattern, a pattern that occurs in neither of the constituent models. In conclusion, for supermodels of both types, power spectra indicate enhanced interscale interactions in frequency or energy ranges of physical interest, in agreement with observed data, and supporting a generalized form of the self-organized criticality hypothesis.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2025

Generation of fast photoelectrons in strong-field emission from metal nanoparticles

We investigated the generation and control of fast photoelectrons (PEs) by exposing plasmonic nanoparticles (NPs) to short infrared (IR) laser pulses with peak intensities between 10 12 and 3 × 10 13 W/cm 2 . Our measured and numerically simulated PE momentum distributions demonstrate the extent to which PE yields and cutoff energies are controlled by the NP size, material, and laser peak intensity. For strong-field photoemission from spherical silver, gold, and platinum NPs with diameters between 10 and 100 nm our results confirm and surpass extremely high PEs cutoff energies, up to several hundred times the incident laser-pulse ponderomotive energy, found recently for gold nanospheres [Saydanzad et al., Nanophotonics 12, 1931 (2023)]. As reported previously for dielectric NPs [Rupp et al., J. Mod. Opt. 64, 995 (2017)], at higher intensities the cutoff energies we deduce from measured and simulated PE spectra tend to converge to a metal-independent limit. We expect these characteristics of light-induced electron emission from prototypical plasmonic metallic nanospheres to promote the understanding of the electronic dynamics in more complex plasmonic nanostructures and the design of nanoscale light-controlled plasmonic electron sources for photoelectronic devices of applied interest.

electron source↗

DOE OSTI2024

Controlling the orbital Hall effect in gapped bilayer graphene in the terahertz regime

36 MATERIALS SCIENCE↗

DOE OSTI2024

Optical and electrical properties of proton-implanted p -GaSb for electrical isolation

The effect of proton implantation as isolation implant and subsequent annealing on the optical absorption and electrical resistivity of low-bandgap p -GaSb is reported. The measured transmittance spectra indicates that implantation creates a distribution of energy levels extending into the bandgap. Electrical measurements show that the average sheet resistance of the implanted layer increases only by an order of magnitude from its pre-implantation value at a proton dose of ~10 13 cm -2 followed by 200 °C annealing. It is also shown that annealing reduces the implantation-induced optical absorption while still retaining a high electrical resistivity.

42 ENGINEERING↗

DOE OSTI2020

Hard x-ray standing-wave photoemission study of the interfaces in a BiFeO$_3$/La$_{0.7}$Sr$_{0.3}$MnO$_3$ superlattice

Hybrid multiferroics such as BiFeO$_3$ (BFO) and La$_{0.7}$Sr$_{0.3}$MnO$_3$ (LSMO) heterostructures are highly interesting functional systems due to their complex electronic and magnetic properties. One of the key parameters influencing the emergent properties is the quality of interfaces, where varying interdiffusion lengths can give rise to different chemistry and distinctive electronic states. Here we report high-resolution depth resolved chemical and electronic investigation of BFO/LSMO superlattice using standing-wave hard X-ray photoemission spectroscopy in the first-order Bragg as well as near-total-reflection geometry. Our results show that the interfaces of BFO on top of LSMO are atomically abrupt, while the LSMO on top of BFO interfaces show an interdiffusion length of around 1.2 unit cells. The two interfaces also exhibit different chemical gradients, with the BFO/LSMO interface being Sr-terminated by a spectroscopically distinctive high binding energy component in Sr 2p core-level spectra, which is spatially contained within 1 unit cell from the interface. From the electronic point of view, unique valence band features were observed for bulk-BFO, bulk-LSMO and their interfaces. Our X-ray optical analysis revealed a unique electronic signature at the BFO/LSMO interface, which we attribute to the coupling between those respective layers. Valence band decomposition based on the Bragg-reflection standing-wave measurement also revealed the band alignment between BFO and LSMO layers. Our work demonstrates that standing-wave hard x-ray photoemission is a reliable non-destructive technique for probing depth-resolved electronic structure of buried layers and interfaces with sub-unit-cell resolution. Equivalent investigations can be successfully applied to a broad class of material such as perovskite complex oxides with emergent interfacial phenomena.

Martins, HP↗

DOE OSTI2020

Neutrino Transport with Monte Carlo Method. I. Toward Fully Consistent Implementation of Nucleon Recoils in Core-collapse Supernova Simulations

The small energy exchange via nucleon recoils in neutrino–nucleon scattering is now supposed to be one of the important factors for successful explosions of core-collapse supernovae (CCSNe), as they can change neutrino spectra through accumulation of a large number of scatterings. In deterministic methods employed for neutrino transport in CCSN simulations, we normally cannot afford to deploy a large enough number of energy bins needed to resolve this small energy exchange, and subgrid techniques are employed one way or another. In this paper, we study quantitatively with the Monte Carlo (MC) method how well such a treatment performs. We first investigate the effects of nucleon recoils on the neutrino spectra and confirm that the average energy is reduced by ~15% for heavy-lepton neutrinos and much smaller amounts for other types of neutrinos in a typical postbounce situation. It is also observed that the nucleon scattering dominates the electron scattering in the thermalization of neutrino spectra in all flavors. We then study possible artifacts that the coarse energy grid may produce in the deterministic methods. In order to mimic the latter calculation, we redistribute MC particles in each energy bin after a certain interval in a couple of ways and study how the results are affected, depending on the energy resolution. We also discuss the possible implications of our results for the deterministic methods.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2025

Demonstration of x-ray fluorescence spectroscopy as a sensitive temperature diagnostic for high-energy-density physics experiments

We present the use of x-ray fluorescence spectroscopy (XFS) to a sensitive temperature diagnostic in shocked foams at temperatures of 30–75 eV. Cobalt-doped foams were shock compressed using a planar drive at the OMEGA laser facility and photo-pumped with a Zn He⁢𝛼 x-ray source. Analysis of the resulting cobalt 𝐾⁢𝛽 x-ray fluorescence spectra using collisional radiative codes allows the temperature to be determined in the shocked foams. Furthermore, this method provides a sensitive and robust technique to determine temperatures in high-energy-density physics experiments in the tens of electronvolts temperature range. In these experiments, we find that radiation hydrodynamic simulations predict a lower temperature in the shocked foams compared to analysis of the XFS data using collisional radiative models. Although additional experiments with an independent temperature diagnostic to absolutely calibrate XFS spectra for these conditions will be required to resolve this discrepancy, these results demonstrate the excellent temperature sensitivity of XFS spectra for high-energy-density physics experiments.

Atomic spectra↗

DOE OSTI2021

The Highest Energy HAWC Sources are Likely Leptonic and Powered by Pulsars

The HAWC Collaboration has observed gamma rays at energies above 56 TeV from a collection of nine sources. It has been suggested that this emission could be hadronic in nature, requiring that these systems accelerate cosmic-ray protons or nuclei up to PeV-scale energies. In this paper, we instead show that the spectra of these objects favor a leptonic (inverse Compton) origin for their emission. More specifically, the gamma-ray emission from these objects can be straightforwardly accommodated within a model in which $\sim \mathcal{O}(10\%)$ of the host pulsar's spindown power is transferred into the acceleration of electrons and positrons with a power-law spectrum that extends to several hundred TeV or higher. The spectral break that is observed among these sources is naturally explained within the context of this simple model, and occurs at the energy where the timescale for energy losses matches the age of the pulsar. In contrast, this spectral feature cannot be straightforwardly accommodated in hadronic scenarios. Furthermore, hadronic models predict that these sources should produce more emission at GeV-scale energies than is observed. In light of these considerations, we conclude that HAWC's highest energy sources should be interpreted as TeV halos or pulsar wind nebulae, which produce their emission through inverse Compton scattering, and are powered by the rotational kinetic energy of their host pulsar.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2020

Air-Stable Monolayer Cu 2 Se Exhibits a Purely Thermal Structural Phase Transition

Not provided.

Chemistry↗

DOE OSTI2020

DES16C3cje: A low-luminosity, long-lived supernova

ABSTRACT We present DES16C3cje, a low-luminosity, long-lived type II supernova (SN II) at redshift 0.0618, detected by the Dark Energy Survey (DES). DES16C3cje is a unique SN. The spectra are characterized by extremely narrow photospheric lines corresponding to very low expansion velocities of ≲1500 km s−1, and the light curve shows an initial peak that fades after 50 d before slowly rebrightening over a further 100 d to reach an absolute brightness of Mr ∼ −15.5 mag. The decline rate of the late-time light curve is then slower than that expected from the powering by radioactive decay of 56Co, but is comparable to that expected from accretion power. Comparing the bolometric light curve with hydrodynamical models, we find that DES16C3cje can be explained by either (i) a low explosion energy (0.11 foe) and relatively large 56Ni production of 0.075 M⊙ from an ∼15 M⊙ red supergiant progenitor typical of other SNe II, or (ii) a relatively compact ∼40 M⊙ star, explosion energy of 1 foe, and 0.08 M⊙ of 56Ni. Both scenarios require additional energy input to explain the late-time light curve, which is consistent with fallback accretion at a rate of ∼0.5 × 10−8 M⊙ s−1.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2021

Measurements of $\pi ^\pm $, $K^\pm $, p and $\bar{p}$ spectra in $^7$Be+$^9$Be collisions at beam momenta from 19A to 150A ${\mathrm{Ge} \mathrm{V}}\!/\!c$ with the NA61/SHINE spectrometer at the CERN SPS

The NA61/SHINE experiment at the CERN Super Proton Synchrotron (SPS) studies the onset of deconfinement in hadron matter by a scan of particle production in collisions of nuclei with various sizes at a set of energies covering the SPS energy range. This paper presents results on inclusive double-differential spectra, transverse momentum and rapidity distributions and mean multiplicities of $\pi^, \pm K^\pm$ p and $\bar{p}$ produced in the 20% most central Be+$^9$ Be collisions at beam momenta of 19A, 30A, 40A, 75A and 150A ${\mathrm{Ge} \mathrm{V}}\!/\!c$. The energy dependence of the $K^\pm/ \pi^\pm$ ratios as well as of inverse slope parameters of the $K^\pm$ transverse mass distributions are close to those found in inelastic $p+p$ reactions. The new results are compared to the world data on $p+p and Pb+Pb collisions as well as to predictions of the Epos , U r qmd , Ampt , Phsd and Smash models.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2021

Production of light-flavor hadrons in pp collisions at $\sqrt{s}~=~7\text { and }\sqrt{s} = 13 \, \text { TeV} $

The production of $\pi ^{\pm }$ , $\mathrm{K}^{\pm }$ , $\mathrm{K}^{0}_{S}$ , $\mathrm{K}^{*}(892)^{0}$ , $\mathrm{p}$ , $\phi (1020)$ , $\Lambda $ , $\Xi ^{-}$ , $\Omega ^{-}$ , and their antiparticles was measured in inelastic proton–proton (pp) collisions at a center-of-mass energy of $\sqrt{s}$ = 13 TeV at midrapidity ( $|y|<0.5$ ) as a function of transverse momentum ( $p_{\mathrm{T}}$ ) using the ALICE detector at the CERN LHC. Furthermore, the single-particle $p_{\mathrm{T}}$ distributions of $\mathrm{K}^{0}_{S}$ , $\Lambda $ , and $\overline{\Lambda }$ in inelastic pp collisions at $\sqrt{s} = 7$ TeV are reported here for the first time. The $p_{\mathrm{T}}$ distributions are studied at midrapidity within the transverse momentum range $0\le p_{\mathrm{T}}\le 20$ GeV/ c , depending on the particle species. The $p_{\mathrm{T}}$ spectra, integrated yields, and particle yield ratios are discussed as a function of collision energy and compared with measurements at lower $\sqrt{s}$ and with results from various general-purpose QCD-inspired Monte Carlo models. A hardening of the spectra at high $p_{\mathrm{T}}$ with increasing collision energy is observed, which is similar for all particle species under study. The transverse mass and $x_{\mathrm{T}}\equiv 2p_{\mathrm{T}}/\sqrt{s}$ scaling properties of hadron production are also studied. As the collision energy increases from $\sqrt{s}$ = 7–13 TeV, the yields of non- and single-strange hadrons normalized to the pion yields remain approximately constant as a function of $\sqrt{s}$ , while ratios for multi-strange hadrons indicate enhancements. The $p_\mathrm{{T}}$ -differential cross sections of $\pi ^{\pm }$ , $\mathrm {K}^{\pm }$ and $\mathrm {p}$ ( $\overline{\mathrm{p}}$ ) are compared with next-to-leading order perturbative QCD calculations, which are found to overestimate the cross sections for $\pi ^{\pm }$ and $\mathrm{p}$ ( $\overline{\mathrm{p}}$ ) at high $p_\mathrm{{T}}$ .

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2020

Primary fission fragment mass yields across the chart of nuclides

In this work, we have calculated a complete set of primary fission fragment mass yields, Y(A), for heavy nuclei across the chart of nuclides, including those of particular relevance to the rapid neutron capture process (r process) of nucleosynthesis. We assume that the nuclear shape dynamics are strongly damped, which allows for a description of the fission process via Brownian shape motion across nuclear potential-energy surfaces. The macroscopic energy of the potential was obtained with the Finite-Range Liquid-Drop Model (FRLDM), while the microscopic terms were extracted from the single-particle level spectra in the fissioning system by the Strutinsky procedure for the shell energies and the BCS treatment for the pairing energies. For each nucleus considered, the fission fragment mass yield, Y(A), is obtained from 50 000 to 500 000 random walks on the appropriate potential-energy surface. The full mass and charge yield, Y(Z,A), is then calculated by invoking the Wahl systematics. With this method, we have calculated a comprehensive set of fission-fragment yields from over 3800 nuclides bounded by 80 ≤ Z ≤ 130 and A ≤ 330; these yields are provided as an ASCII formatted database in the Supplemental Material. We compare our yields to known data and discuss general trends that emerge in low-energy fission yields across the chart of nuclides.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2021

Photodissociation and Infrared Spectroscopy of Uranium–Nitrogen Cation Complexes

Laser vaporization of uranium in a pulsed supersonic expansion of nitrogen is used to produce complexes of the form U + (N 2 ) n (n = 1–8). These ions are mass selected in a reflectron time-of-flight spectrometer and studied with visible and UV laser fixed-frequency photodissociation and with tunable infrared laser photodissociation spectroscopy. The dissociation patterns and spectroscopy of U + (N 2 ) n indicate that N 2 ligands are intact molecules and that there is no insertion chemistry resulting in UN + or NUN + . Fixed frequency photodissociation at 532 and 355 nm indicate that the U + –N 2 bond dissociation energy varies little with changing coordination. The photon energy and the number of ligands eliminated allow an estimate of the average U + –N 2 dissociation energy of 12 kcal/mol. Infrared bands are observed for these complexes near the N–N stretch vibration via elimination of N 2 molecules. These resonances are observed to be shifted about 130 cm–1 to the red from the free-N 2 frequency for complexes with n = 3–8. Density functional theory indicates that U + is most stable in the sextet state in these complexes and that N 2 molecules bind in end-on configurations. Furthermore, the fully coordinated complex is predicted to be U + (N 2 ) 8 , which has a cubic structure. The vibrational frequencies predicted by theory are consistently lower than those in the experiment, independent of the isomeric structure or spin state of the complexes. Despite its failure to reproduce the infrared spectra, theory provides an average U + –N 2 dissociation energy of 11.8 ± 0.5 kcal/mol, in good agreement with the value from the experiments.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2021

Photoelectrochemically Self Improving Si/GaN Photocathode: Figure 3c Raw Data

XPS after 0hr of chronoampometry. Surface chemical composition and valence band structure of GaN were obtained by X-ray photoemission spectroscopy (XPS) on a Kratos Axis Ultra DLD system at a takeoff angle of 0° relative to the surface normal. An Al Kα source (hν = 1486.6 eV) was used to excite the core level electrons. Pass energy of 20 eV was used for the narrow scan of core levels and valence band spectra, and step size of 0.05 eV and 0.025 eV, respectively. The Spectral fitting was conducted using CasaXPS analysis software. The binding energy scales of all core levels were corrected to the N 1s of Ga – N bond at 397.8 eV. XPS O1s core level spectra from as-received Si/GaN sample, and deconvolution shows O - Ga bond and OH - H2O bond.

photocathode↗