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DOE OSTI2022

Ground state of Ce 3 Bi 4 Pd 3 unraveled by hydrostatic pressure

Noncentrosymmetric Ce 3 Bi 4 Pd 3 has attracted a lot of attention as a candidate for strongly correlated topological material, yet its experimental ground state remains a matter of contention. Two conflicting scenarios have emerged from a comparison to the prototypical Kondo insulator Ce 3 Bi 4 Pd 3 : Either Ce 3 Bi 4 Pd 3 is a spin-orbit-driven topological semimetal or a Kondo insulator with smaller Kondo coupling than its Pt counterpart. Here, we determine the ground state of Ce 3 Bi 4 Pd 3 via electrical resistivity measurements under hydrostatic pressure, which is a clean symmetry-preserving tuning parameter that increases hybridization but virtually preserves spin-orbit coupling. Ce 3 Bi 4 Pd 3 becomes more insulating under pressures up to 2.3 GPa, which is a signature of Ce-based Kondo insulating materials in the considered pressure range. Its small zero-pressure gap increases quadratically with pressure, similar to the behavior observed in the series Ce 3 Bi 4 (Pt 1 - x Pd x ) 3 , which indicates that Pt substitution and applied pressure have a similar effect. Finally, our result not only demonstrates that Kondo coupling, rather than spin-orbit coupling, is the main tuning parameter in this class of materials, but it also establishes that Ce 3 Bi 4 Pd 3 has a narrow-gap Kondo insulating ground state.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Conductive surface states and Kondo exhaustion in insulating YbIr 3 Si 7

The interplay of Kondo screening and magnetic ordering in strongly correlated materials containing local moments is a subtle problem. Usually the number of conduction electrons per unit cell matches or exceeds the number of moments, and a Kondo-screened heavy Fermi liquid develops at low temperatures. Changing the pressure, magnetic field, or chemical doping can displace this heavy Fermi liquid in favor of a magnetically ordered state. Alternatively, Kondo singlet formation can be suppressed when the number of conduction electrons is small compared to the number of magnetic moments, known as the Kondo exhaustion scenario. Furthermore we report the discovery of such an “exhausted” Kondo lattice material, YbIr 3 Si 7 , where the bulk electrical conductivity tends to zero in the antiferromagnetic state below the Néel temperature T N = 4.1 K, as all the free carriers are consumed in the formation of Kondo singlets. By contrast, the surface is conducting, as the Yb 3+ ions relax into larger nonmagnetic Yb 2+ in the presence of reduced chemical pressure, which shifts the chemical potential.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2024

Interaction-enhanced nesting in spin-fermion and Fermi-Hubbard models

The spin-fermion (SF) model postulates that the dominant coupling between low-energy fermions in near critical metals is mediated by collective spin fluctuations (paramagnons) peaked at the Néel wave vector, Q N , connecting hot spots on opposite sides of the Fermi surface. It has been argued that strong correlations at hot spots lead to a Fermi surface deformation (FSD) featuring flat regions and increased nesting. This conjecture was confirmed in the perturbative self-consistent calculations when the paramagnon propagator dependence on momentum deviation from Q N is given by χ − 1 ∝ | Δ q | . Using diagrammatic Monte Carlo (diagMC) technique we show that such a dependence holds only at temperatures orders of magnitude smaller than any other energy scale in the problem, indicating that a different mechanism may be at play. Instead, we find that a χ − 1 ∝ | Δ q | 2 dependence yields a robust finite- T scenario for achieving FSD. To link phenomenological and microscopic descriptions, we applied the connected determinant diagMC method to the ( t − t ′ ) Hubbard model and found that at large U / t > 5.5 before the formation of electron and hole pockets (i) the FSD defined as a maximum of the spectral function is not very pronounced; instead, it is the lines of zeros of the renormalized dispersion relation that deforms toward nesting, and (ii) the static spin susceptibility is well described by χ − 1 ∝ | Δ q | 2 . Flat FS regions yield a nontrivial scenario for realizing a non-Fermi liquid state. Published by the American Physical Society 2024

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2025

Surface preparation method for investigating the three-dimensional electronic structure of perovskite nickelates

The investigation of the electronic structures on perovskite oxides using surface-sensitive spectroscopy techniques is often hindered by their “uncleavable” nature, typically requiring expensive and complex in situ experimental setups that integrate the capabilities of sample synthesis and spectroscopy measurement under ultrahigh vacuum condition. Here, we address this challenge by developing an ozone-annealing process that yields atomically flat surfaces on perovskite oxide thin films, making them suitable for high-resolution angle-resolved photoemission spectroscopy measurements. Using this method, we present a three-dimensional electronic structure study of Nd 1−𝑥 ⁢Sr 𝑥 ⁢NiO 3 (𝑥=0 and 0.175) thin films with unprecedented accuracy. The experimentally determined low-energy fermiology exhibits quantitative agreements with two-band tight-binding simulations, which is further validated by first-principles calculations considering the material's actual crystal structure. This work provides an accessible approach for ex situ ARPES measurements on perovskite oxides and other strongly correlated oxides, including the recently discovered high-𝑇 c nickelates.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2017

Projected Hartree-Fock theory as a polynomial of particle-hole excitations and its combination with variational coupled cluster theory

Projected Hartree-Fock theory provides an accurate description of many kinds of strong correlations but does not properly describe weakly correlated systems. Coupled cluster theory, in contrast, does the opposite. It therefore seems natural to combine the two so as to describe both strong and weak correlations with high accuracy in a relatively black-box manner. Combining the two approaches, however, is made more difficult by the fact that the two techniques are formulated very differently. In earlier work, we showed how to write spin-projected Hartree-Fock in a coupled-cluster-like language. Here in this work, we fill in the gaps in that earlier work. Further, we combine projected Hartree-Fock and coupled cluster theory in a variational formulation and show how the combination performs for the description of the Hubbard Hamiltonian and for several small molecular systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Reversal of Anomalous Hall Effect and Octahedral Tilting in SrRuO 3 Thin Films via Hydrogen Spillover

Abstract The perovskite SrRuO 3 (SRO) is a strongly correlated oxide whose physical and structural properties are strongly intertwined. Notably, SRO is an itinerant ferromagnet that exhibits a large anomalous Hall effect (AHE) whose sign can be readily modified. Here, a hydrogen spillover method is used to tailor the properties of SRO thin films via hydrogen incorporation. It is found that the magnetization and Curie temperature of the films are strongly reduced and, at the same time, the structure evolves from an orthorhombic to a tetragonal phase as the hydrogen content is increased up to ≈0.9 H per SRO formula unit. The structural phase transition is shown, via in situ crystal truncation rod measurements, to be related to tilting of the RuO 6 octahedral units. The significant changes observed in magnetization are shown, via density functional theory (DFT), to be a consequence of shifts in the Fermi level. The reported findings provide new insights into the physical properties of SRO via tailoring its lattice symmetry and emergent physical phenomena via the hydrogen spillover technique.

36 MATERIALS SCIENCE↗

DOE OSTI2019

Continuous-Time Multidimensional Walks as an Integrable Model

We consider continuous-time random walks on multidimensional symplectic lattices. It is shown that the generating functions of random walks and the transition amplitudes of continuous-time quantum walks can be expressed through dynamical correlation functions of an exactly solvable model describing strongly correlated bosons on a chain, the so-called phase model. The number of random lattice paths with a fixed number of steps connecting the starting and ending points on the multidimensional lattice is expressed through solutions of the Bethe equations of the phase model. Its asymptotics is obtained in the limit of a large number of steps.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2020

Use of high throughput screening methods to study dual-functional crosslinkable latexes

Herein, structure-formulation-property relationships for crosslinkable core-shell latexes were studied initially using high throughput screening methods and then using conventional experimental methods to determine optimum coating formulations. Two approaches that are used within coatings technology to improve sustainability are reduction in volatile organic compounds (VOC) and reduction in energy needed to cure coatings. Hybrid crosslinkable core-shell latexes have shown potential in meeting these challenges where film properties provided by particle coalescence are not sufficient and chemical crosslinking is needed. However, with numerous parameters involved such as latex particle architecture, nature and amount of crosslinker, and curing conditions, the screening of formulations via conventional coating testing methods becomes laborious and time-consuming. The results from high-throughput dye extraction and puncture testing were compared to data from conventional testing methods such as chemical resistance (MEK double rubs), pendulum hardness, and tensile testing to identify correlations. The dye extraction results have shown a strong correlation to solvent resistance and pendulum hardness data whereas toughness from puncture testing data correlated to tensile testing. Both high throughput dye extraction and puncture testing methods can be used for the accelerated screening of crosslinkable coating formulations to optimize curing parameters to achieve the best coating performance.

36 MATERIALS SCIENCE↗

DOE OSTI2014

Hierarchical Pore Morphology of Cretaceous Shale: A Small-Angle Neutron Scattering and Ultrasmall-Angle Neutron Scattering Study

Shale reservoirs are becoming an increasingly important source of oil and natural gas supply and a potential candidate for CO 2 sequestration. Understanding the pore morphology in shale may provide clues to making gas extraction more efficient and cost-effective. The porosity of Cretaceous shale samples from Alberta, Canada, collected from different depths with varying mineralogical compositions, has been investigated by small- and ultrasmall-angle neutron scattering. Moreover these samples come from the Second White Specks and Belle Fourche formations, and their organic matter content ranges between 2 and 3%. The scattering length density of the shale specimens has been estimated using the chemical composition of the different mineral components. Scattering experiments reveal the presence of fractal and non-fractal pores. It has been shown that the porosity and specific surface area are dominated by the contribution from meso- and micropores. The fraction of closed porosity has been calculated by comparing the porosities estimated by He pycnometry and scattering techniques. There is no correlation between total porosity and mineral components, a strong correlation has been observed between closed porosity and major mineral components in the studied specimens.

58 GEOSCIENCES↗

DOE OSTI2025

Labels as a feature: Network homophily for systematically annotating human GPCR drug-target interactions

Machine learning has revolutionized drug discovery by enabling the exploration of vast, uncharted chemical spaces essential for discovering novel patentable drugs. Despite the critical role of human G protein-coupled receptors in FDA-approved drugs, exhaustive in-distribution drug-target interaction testing across all pairs of human G protein-coupled receptors and known drugs is rare due to significant economic and technical challenges. This often leaves off-target effects unexplored, which poses a considerable risk to drug safety. In contrast to the traditional focus on out-of-distribution exploration (drug discovery), we introduce a neighborhood-to-prediction model termed Chemical Space Neural Networks that leverages network homophily and training-free graph neural networks with labels as features. We show that Chemical Space Neural Networks’ ability to make accurate predictions strongly correlates with network homophily. Thus, labels as features strongly increase a machine learning model’s capacity to enhance in-distribution prediction accuracy, which we show by integrating labeled data during inference. We validate these advancements in a high-throughput yeast biosensing system (3773 drug-target interactions, 539 compounds, 7 human G protein-coupled receptors) to discover novel drug-target interactions for FDA-approved drugs and to expand the general understanding of how to build reliable predictors to guide experimental verification.

Hansson, Frederik G↗

DOE OSTI2013

SPECTROSCOPY OF THE LARGEST EVER {gamma}-RAY-SELECTED BL LAC SAMPLE

We report on spectroscopic observations covering most of the 475 BL Lacs in the second Fermi Large Area Telescope (LAT) catalog of active galactic nuclei (AGNs). Including archival measurements (correcting several erroneous literature values) we now have spectroscopic redshifts for 44% of the BL Lacs. We establish firm lower redshift limits via intervening absorption systems and statistical lower limits via searches for host galaxies for an additional 51% of the sample leaving only 5% of the BL Lacs unconstrained. The new redshifts raise the median spectroscopic z-tilde from 0.23 to 0.33 and include redshifts as large as z = 2.471. Spectroscopic redshift minima from intervening absorbers have z-tilde = 0.70, showing a substantial fraction at large z and arguing against strong negative evolution. We find that detected BL Lac hosts are bright ellipticals with black hole masses M {sub .} {approx} 10{sup 8.5} - 10{sup 9}, substantially larger than the mean of optical AGNs and LAT Flat Spectrum Radio Quasar samples. A slow increase in M {sub .} with z may be due to selection bias. We find that the power-law dominance of the optical spectrum extends to extreme values, but this does not strongly correlate with the {gamma}-ray properties, suggesting that strong beaming is the primary cause of the range in continuum dominance.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2014

Estimation of the extragalactic background light using TeV observations of BL Lac objects

The very high-energy (VHE) gamma-ray spectral index of high-energy peaked blazars correlates strongly with its corresponding redshift, whereas no such correlation is observed in the X-ray or GeV bands. We attribute this correlation to photon-photon absorption of TeV photons with the extragalactic background light (EBL), and utilizing this we compute the allowed flux range for the EBL, which is independent of previous estimates. The observed VHE spectrum of the sources in our sample can be well approximated by a power law, and if the de-absorbed spectrum is also assumed to be a power law, then we show that the spectral shape of EBL will be εn(ε) ∼ klog (ε/ε {sub p}). We estimate the range of values for the parameters defining the EBL spectrum, k and ε {sub p}, such that the correlation of the intrinsic VHE spectrum with redshift is nullified. The estimated EBL depends only on the observed correlation and the assumption of a power-law source spectrum. Specifically, it does not depend on the spectral modeling or radiative mechanism of the sources or on any theoretical shape of the EBL spectrum obtained through cosmological calculations. The estimated EBL spectrum is consistent with the upper and lower limits imposed by different observations. Moreover, it also agrees closely with the theoretical estimates obtained through cosmological evolution models.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2025

Interplay of Topography, Fire History, and Climate on Interior Alaska Boreal Forest Vegetation Dynamics in the 21st Century: A Landsat Time-Series Analysis

This study investigates vegetation dynamics in boreal forests of Interior Alaska, focusing on topography, fire history, and climate influences. The study area includes Bonanza Creek Experimental Forest (BCEF) and surrounding region, categorized by topography (upland, floodplain, lowland) and fire history. Using Mann–Kendall trend and Theil–Sen slope analyses on Landsat-derived spectral metrics: Normalized Difference Vegetation Index (NDVI) and Normalized Burn Ratio (NBR), we observed a shift from browning to greening trends, particularly in historically burned areas. The photosynthetic activity in burned upland converged with unburned areas ~30 years post-fire, coincident with a shift towards deciduous dominance during post-fire succession. Normalized Difference Moisture Index (NDMI) trends revealed a significant increase in vegetation moisture content across all topographies. We introduce Effective Seasonal Precipitation Index (ESPI), which combines prior-year annual precipitation with current-year spring snow depth. Its positive correlation with NDMI highlights its potential for monitoring vegetation moisture dynamics at the landscape scale. Furthermore, by correlating dendrochronology-based climate indices, we found strong correlation between NDMI and normalized Supplemental Precipitation Index (nSPI), across topographies. Overall, this research provides critical insights into how climate and fire influence interior boreal vegetation, highlighting the effects of increased precipitation, and topography on shaping differential vegetation responses across the landscape.

Google Earth Engine↗

DOE OSTI2017

Precessing Jet and Large Dust Grains in the V380 Ori NE Star-forming Region

The V380 Ori NE bipolar outflow was imaged in the SiO and CO J=1→0 lines, and dense cores in L1641 were observed in the 2.0–0.89 mm continuum. The highly collimated SiO jet shows point-symmetric oscillation patterns in both position and velocity, which suggests that the jet axis is precessing and the driving source may belong to a non-coplanar binary system. By considering the position and velocity variabilities together, accurate jet parameters were derived. The protostellar system is viewed nearly edge-on, and the jet has a flow speed of ∼35 km s{sup −1} and a precession period of ∼1600 years. The CO outflow length gives a dynamical timescale of ∼6300 years, and the protostar must be extremely young. The inferred binary separation of 6–70 au implies that this protobinary system may have been formed through the disk instability process. The continuum spectra of L1641 dense cores indicate that the emission comes from dust, and the fits with modified blackbody functions give emissivity power indices of β = 0.3–2.2. The emissivity index shows a positive correlation with the molecular line width, but no strong correlation with bolometric luminosity or temperature. V380 Ori NE has a particularly low value of β = 0.3, which tentatively suggests the presence of millimeter-sized dust grains. Because the dust growth takes millions of years, much longer than the protostellar age, this core may have produced large grains in the starless core stage. HH 34 MMS and HH 147 MMS also have low emissivity indices.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS1982

Jovian winds from Voyager 2. Part II - Analysis of eddy transports

Previous Voyager 1 and 2 Jovian circulation measurements exhibit a large positive correlation between eddy momentum transports and the meridional shear of the zonal wind component, implying a very large rate of conversion of eddy kinetic energy of the zonal jets. Examination of the vectors mainly responsible for the correlation in our recent Voyager 2 global measurements indicates that it is probably caused by a biased sampling of prominent cloud features associated with circulating eddies. Intensive diagnostic measurements with more nearly uniform spatial sampling show no significant correlation in regions where our original measurements showed strong correlations. If the sampling bias mechanism is fully accounted for in all Jovian circulation measurements, the estimated eddy-to-mean-flow kinetic energy conversion rate may be reduced significantly.

Sromovsky, L. A.↗

NASA NTRS1986

Is OH abundance enhanced in tidally distorted galaxies?

An extensive survey of 240 galaxies for hydroxyl absorption has been completed using the Arecibo Observatory. These galaxies were used to compile a sample to test for statistical correlations between the optical depth of the 1667 MHz hydroxyl line and various parameters of the parent galaxy. To be included in the sample, the radio flux density of the galaxy at 1667 MHz had to be between 20 mjy and 1000 mjy and the galactic declination between 0 and 38 deg. Since this sample contains mainly non-detections, statistical methods for astronomical data with upper limits as previously described were used to obtain correlation and regression information. Preliminary studies indicate a strong correlation between OH optical depth and infrared to blue luminosity ratio (L sub IR/L sub B), where the infrared data were obtained from the Cataloged Galaxies and Quasars Observed in the IRAS Survey. A second correlation is seen between the optical depth of the 1667 MHz line and galactic type, where a number from 1 to 15 (Elliptical to peculiar, distorted, or interacting) has been assigned to each galaxy. So, stable, isolated galaxies tend not to have detectable hydroxyl. On the other hand, galaxies with more gas and dust, galaxies with a more peculiar or distorted appearance, and galaxies which are more tidally interacting tend to have much more detectable OH. These findings could indicate that these dusty, peculiar, distorted, and interacting galaxies could be the site of large amounts of shocked material where OH is likely to form. Hence, the hydroxyl abundance could be enhanced in these regions of shocked material making the detection of OH in these tidally distorted galaxies much more likely.

Schmelz, J. T.↗

NASA NTRS2002

A New Component of Solar Dynamics: North-South Diverging Flows Migrating toward the Equator with an 11 Year Period

Time-distance helioseismology analysis of dopplergrams provides maps of torsional oscillations and meridional flows. Meridional flow maps show a time-varying component that has a banded structure which matches the torsional oscillations with an equatorward migration over the solar cycle. The time-varying component of meridional flow consists of a flow diverging from the dominant latitude of magnetic activity. These maps are compared with other torsional oscillation maps and with magnetic flux maps, showing a strong correlation with active latitudes. These results demonstrate a strong link between the time-varying component of the meridional flow and the torsional oscillations.

Beck, J. G.↗

DOE OSTI2020

Effects of stereoisomeric structure and bond location on the ignition and reaction pathways of hexenes

The current work presents new experimental autoignition and speciation data on the two cis-hexene isomers: cis-2-hexene and cis-3-hexene. The new data provide insights on the effects of carbon-carbon double bond location and stereoisomeric structures on ignition delay times and reaction pathways for linear hexene isomers. Experiments were performed using the University of Michigan rapid compression facility to determine ignition delay times from pressure-time histories. Stoichiometric (Φ = 1.0) mixtures at dilution levels of inert gas to O 2 = 7.5:1 (mole basis) were investigated at an average pressure of 11 atm and temperatures from 809 to 1052 K. Speciation experiments were conducted at T = 900 K for the two cis-hexene isomers, where fast-gas sampling and gas chromatography were used to identify and quantify the two cis-hexene isomers and stable intermediate species. The ignition delay time data showed negligible sensitivity to the location of the carbon-carbon double bond and the stereoisomeric structure (cis-trans), and the species data showed no correlation with the stereoisomeric structure, but there was a strong correlation of some of the measured species with the location of the double bond in the hexene isomer. In particular, 2-hexene showed strong selectivity to propene, acetaldehyde, and 1,3-butadiene, and 3-hexene showed selectivity to propanal. Model predictions of ignition delay times were in excellent agreement with the experimental data. Furthermore, there was generally good agreement for the model predictions of the species data for 2-hexene; however, the mechanism overpredicted some of the small aldehyde (C 2 -C 4 ) species for 3-hexene. Reaction pathway analysis indicates the hexenes are almost exclusively consumed by H-atom abstraction reactions at the conditions studied (P = 11 atm, T > 900 K), and not by C 3 -C 4 scission as observed in high-temperature (>1300 K) hexene ignition studies. Improved estimates for 3-hexene + OH reactions may improve model predictions for the species measured in this work.

42 ENGINEERING↗