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DOE OSTI2016

Photoreflectance study of the near-band-edge transitions of chemical vapor deposition-grown mono- and few-layer MoS{sub 2} films

Room-temperature photoreflectance (PR) and reflectance (R) spectroscopy are utilized to investigate the near-band-edge transitions of molybdenum disulfide (MoS{sub 2}) thin films grown on sapphire substrates by a hot-wall chemical vapor deposition system. The layer thickness and optical properties of the MoS{sub 2} thin films are confirmed by Raman spectroscopy, atomic force microscope, and photoluminescence (PL) analysis. The B exciton shows relatively weak PL intensity in comparing with the A exciton even for monolayer MoS{sub 2} films. In the R spectrum of few‐layer MoS{sub 2}, it is not possible to clearly observe exciton related features. The PR spectra have two sharp, derivative-like features on a featureless background. Throughout the PR lineshape fitting, the transition energies are designated as the A and B excitons at the K-point of the Brillouin zone, but at room temperature there seems to be no distinguishable feature corresponding to an H‐point transition for the mono- and few-layer MoS{sub 2} films unlike in bulk. These transition energies are slightly larger than those obtained by PL, which is attributed to the Stokes shifts related to doping level. The obtained values of valence-band spin-orbit splitting are in good agreement with those from other experimental methods. By comparing the PR lineshapes, the dominant modulation mechanism is attributed to variations of the exciton transition energies due to change in the built-in electric field. On the strength of this study, PR spectroscopy is demonstrated as a powerful technique for characterizing the near-band-edge transitions of MoS{sub 2} from monolayer to bulk.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2016

Development of the surface-sensitive soft x-ray absorption fine structure measurement technique for the bulk insulator

We have succeeded in measuring X-ray absorption fine structure (TEY-XAFS) spectra of insulating plate samples by total electron yield. The biggest problem is how to suppress the charge-up. We have attempted to deposit a gold stripe electrode on the surface and obtained a TEY-XAFS spectrum. This indicates that the metal stripe electrode is very useful in the TEY-XAFS measurement of the insulating plate samples. In the detailed analysis, we have found that the effective area for suppressing charge-up was approximately 120 μm from the edge of the electrode.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2018

A fused silica Cherenkov radiator for high precision time-of-flight measurement of DT γ and neutron spectra (invited)

A fused silica Cherenkov radiator has been utilized at the National Ignition Facility to provide a new high precision measurement of the time-of-flight spectrum of 14.1 MeV DT fusion neutrons. This detector allows a high precision (<30 ps) co-registered measurement of both a thresholded γ-ray and a neutron spectrum on a single record. Other approaches typically require γ and neutron signals to be co-registered via other diagnostics and/or dedicated timing experiments. Analysis of the co-registered γ and neutron signals allows precise extraction of the mean neutron energy and bulk hot-spot velocity, both of which were not possible with prior scintillator technologies. Initial measurements demonstrate the feasibility of this measurement and indicate that combined detection of neutrons and γ-rays on multiple lines-of-sight should enable the bulk vector velocity of the implosion hot-spot to be determined to ≈5 km/s and reduced uncertainty in the spectral width ≈0.1 keV.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2016

Probing the neutrino mass through the cross correlation between the Rees-Sciama effect and weak lensing

Cosmology plays a fundamental role to determine the neutrino mass, therefore also to determine its mass hierarchy, since the massive neutrino contributes to the total matter density in the Universe at the background and perturbation levels, once it becomes non-relativistic. After the non-relativistic transition the fluctuations are smashed out at the scales k >> k {sub fs} . Therefore, the missing fluctuation in the total matter is imprinted on the large scale structure, say the suppression of the matter power spectrum Δ P / P ≈ -8 f {sub ν} at the scales k >> k {sub fs} . In this paper, instead of considering the linear perturbation theory, which is well understood in the presence of neutrino, we propose to use the cross correlation between the Rees-Sciama effect and weak lensing to probe the neutrino mass. At the small scales, the density contrast grows faster than the background scale factor δ ∼ a , that makes a sign flipping on Φ' ∝ Hδ d ln (δ/ a )/ d ln a , which happens only in the non-linear regime. We show that the flipping scale in the cross power spectrum between the Rees-Sciama effect and weak lensing depends on the neutrino mass by assuming the shallow and deep weak lensing surveys. Our analysis shows that the Deep survey has larger signal-to-noise ratio S / N ∼ 160. Finally, we use the Fisher information matrix to forecast constraint on the neutrino mass.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2025

The Atacama Cosmology Telescope: DR6 power spectrum foreground model and validation

We discuss the model of astrophysical emission at millimeter wavelengths used to characterize foregrounds in the multi-frequency power spectra of the Atacama Cosmology Telescope (ACT) Data Release 6 (DR6), expanding on Louis et al. (2025) (2503.14452). We detail several tests to validate the capability of the DR6 parametric foreground model to describe current observations and complex simulations, and show that cosmological parameter constraints are robust against model extensions and variations. We demonstrate consistency of the model with pre-DR6 ACT data and observations from Planck and the South Pole Telescope. We evaluate the implications of using different foreground templates and extending the model with new components and/or free parameters. In all scenarios, the DR6 ΛCDM and ΛCDM+N eff cosmological parameters shift by less than 0.5σ relative to the baseline constraints. Some foreground parameters shift more; we estimate their systematic uncertainties associated with modeling choices. From our constraint on the kinematic Sunyaev-Zel'dovich power, we obtain a conservative limit on the duration of reionization of Δz rei < 4.4, assuming a reionization midpoint consistent with optical depth measurements and a minimal low-redshift contribution, with varying assumptions for this component leading to tighter limits. Finally, we analyze realistic non-Gaussian, correlated microwave sky simulations containing Galactic and extragalactic foreground fields, built independently of the DR6 parametric foreground model. Processing these simulations through the DR6 power spectrum and likelihood pipeline, we recover the input cosmological parameters of the underlying cosmic microwave background field, a new demonstration for small-scale CMB analysis. These tests validate the robustness of the ACT DR6 foreground model and cosmological parameter constraints.

CMBR experiments↗

DOE OSTI2026

Validation of the DESI DR2 Ly⁢ 𝛼 BAO analysis using synthetic datasets

The second data release (DR2) of the Dark Energy Spectroscopic Instrument (DESI), containing data from the first three years of observations, doubles the number of Lyman-α (Ly α) forest spectra in DR1 and it provides the largest dataset of its kind. To ensure a robust validation of the baryonic acoustic oscillation (BAO) analysis using Ly α forests, we have made significant updates compared to DR1 to both the mocks and the analysis framework used in the validation. In particular, we present CoLoRe-QL, a new set of Lyα mocks that use a quasilinear input power spectrum to incorporate the nonlinear broadening of the BAO peak. Here, we have also increased the number of realizations used in the validation to 400, compared to the 150 realizations used in DR1. Finally, we present a detailed study of the impact of quasar redshift errors on the BAO measurement, and we compare different strategies to mask damped Lyman-α absorbers in our spectra. The BAO measurement from the Ly α dataset of DESI DR2 is presented in a companion publication.

Casas, L. [Institut de Física d’Altes Energies (IF↗

DOE OSTI2023

Measurement of the neutron cross section on argon between 95 and 720 MeV

We report an extended measurement of the neutron cross section on argon in the energy range of 95-720 MeV. The measurement was obtained with a 4.3-hour exposure of the Mini-CAPTAIN detector to the WNR/LANSCE beam at LANL. Compared to an earlier analysis of the same data, this extended analysis includes a reassessment of systematic uncertainties, in particular related to unused wires in the upstream part of the detector. Using this information we doubled the fiducial volume in the experiment and increased the statistics by a factor of 2.4. Here we also shifted the analysis from energy bins to time-of-flight bins. This change reduced the overall considered energy range, but improved the understanding of the energy spectrum of incoming neutrons in each bin. Overall, the new measurements are extracted from a fit to the attenuation of the neutron flux in five time-of-flight regions: 140ns-180ns, 120ns-140ns, 112ns-120ns, 104ns-112ns, 96ns-104ns. The final cross sections are given for the flux-averaged energy in each time-of-flight bin with statistical and systematic (syst) uncertainties: σ(146 MeV) = 0.60 $^{+0.14}_{-0.14}$ ±0.08(syst) b, σ(236 MeV) = 0.72 $^{+0.10}_{-0.10}$ ± 0.04(syst) b, σ(319 MeV) = 0.80 $^{+0.13}_{-0.12}$ ±0.040(syst) b, σ(404 MeV) = 0.74 $^{+0.14}_{-0.09}$ ±0.04(syst) b, σ(543 MeV) = 0.74 $^{±0.09}_{-0.09}$ ± 0.04(syst) b.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2026

Microwave Imaging of Edge Conductivity in Graphene at Charge Neutrality and Quantum Hall States

Here, we report local conductivity imaging of edge states in monolayer graphene by millikelvin microwave impedance microscopy. At the charge-neutrality point, as the magnetic field increases, the local conductivity at the edge drops to zero more slowly than in the bulk. This behavior is consistent with the calculated spatial profile of the charge gap in the canted antiferromagnetic phase. For comparison, we also perform microwave imaging of integer quantum Hall states away from neutrality, which host dissipationless chiral edge channels. The evolution of the edge signal as a function of the bulk gap is fundamentally different between the Landau level filling factor 𝜈 = 0 and |𝜈| ≥ 1 integer quantum Hall states, which can be qualitatively explained by numerical simulations and theoretical analysis. Our results provide a comprehensive microscopic picture of the edge and bulk states as the Fermi level moves across the unique Landau-level spectrum of graphene.

Hall effect↗

DOE OSTI2025

Precision study of the massive Schwinger model near quantum criticality

We perform a numerical analysis of the massive Schwinger model in the presence of a background electric field. Using the Density Matrix Renormalization Group approach, we efficiently compute the spectrum of the Schwinger model on a staggered lattice with up to 3000 qubits. As a result, we achieve a precise computation of the critical mass of the massive Schwinger model to five digits using four different “criticality criteria,” observing perfect agreement among them Additionally, we discuss the effect of a four-fermion operator deformation of the Schwinger model and compute the critical mass for various values of the deformation parameter.

Critical phenomena↗

DOE OSTI2023

Deploying synthetic coevolution and machine learning to engineer protein-protein interactions

Fine-tuning of protein-protein interactions occurs naturally through coevolution, but this process is difficult to recapitulate in the laboratory. We describe a platform for synthetic protein-protein coevolution that can isolate matched pairs of interacting muteins from complex libraries. This large dataset of coevolved complexes drove a systems-level analysis of molecular recognition between Z domain–affibody pairs spanning a wide range of structures, affinities, cross-reactivities, and orthogonalities, and captured a broad spectrum of coevolutionary networks. Furthermore, we harnessed pretrained protein language models to expand, in silico, the amino acid diversity of our coevolution screen, predicting remodeled interfaces beyond the reach of the experimental library. Further, the integration of these approaches provides a means of simulating protein coevolution and generating protein complexes with diverse molecular recognition properties for biotechnology and synthetic biology.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2015

Theory of the electronic structure of substitutional semiconductor alloys: Analytical approaches

Methods of predicting the electronic structure of disordered semiconductor alloys involving mainly isoelectronic substitution are reviewed. Special emphasis is placed on analytical methods of studying currently available models of alloys. An approximate equation for the localization threshold of electronic states in the Lifshitz model is considered, and the inaccuracy of this equation is estimated. The contributions of the perturbation potential of an individual impurity and of crystal-lattice distortions in the vicinity of the impurity center are analyzed on the basis of the Faddeev equations. The contributions of intrinsic impurity potentials and volume effects to the formation of the electronic structure of semiconductor alloys are esti- mated. Methods of calculating matrix elements of the perturbation potentials of isoelectronic impurities in alloys with consideration for deformation effects are considered. The procedure of calculating the compositional dependence of the band gap of multicomponent alloys is described. A comparative analysis of various methods for predicting the formation of electronic states bound at individual isoelectronic impurities in semiconductors is conducted. The theory of the energy spectrum of charged impurities in isoelectronic alloys is presented.

36 MATERIALS SCIENCE↗

DOE OSTI2018

How structural elements evolving from bacterial to human SLC6 transporters enabled new functional properties

Background. Much of the structure-based mechanistic understandings of the function of SLC6A neurotransmitter transporters emerged from the study of their bacterial LeuT-fold homologs. It has become evident, however, that structural differences such as the long N- and C-termini of the eukaryotic neurotransmitter transporters are involved in an expanded set of functional properties to the eukaryotic transporters. These functional properties are not shared by the bacterial homologs, which lack the structural elements that appeared later in evolution. However, mechanistic insights into some of the measured functional properties of the eukaryotic transporters that have been suggested to involve these structural elements are sparse or merely descriptive. Results. To learn how the structural elements added in evolution enable mechanisms of the eukaryotic transporters in ways not shared with their bacterial LeuT-like homologs, we focused on the human dopamine transporter (hDAT) as a prototype. We present the results of a study employing large-scale molecular dynamics simulations and comparative Markov state model analysis of experimentally determined properties of the wild-type and mutant hDAT constructs. These offer a quantitative outline of mechanisms in which a rich spectrum of interactions of the hDAT N-terminus and C-terminus contribute to the regulation of transporter function (e.g., by phosphorylation) and/or to entirely new phenotypes (e.g., reverse uptake (efflux)) that were added in evolution. Conclusions. The findings are consistent with the proposal that the size of eukaryotic neurotransmitter transporter termini increased during evolution to enable more functions (e.g., efflux) not shared with the bacterial homologs. The mechanistic explanations for the experimental findings about the modulation of function in DAT, the serotonin transporter, and other eukaryotic transporters reveal separate roles for the distal and proximal segments of the much larger N-terminus in eukaryotic transporters compared to the bacterial ones. The involvement of the proximal and distal segments — such as the role of the proximal segment in sustaining transport in phosphatidylinositol 4,5-bisphosphate-depleted membranes and of the distal segment in modulating efflux — may represent an evolutionary adaptation required for the function of eukaryotic transporters expressed in various cell types of the same organism that differ in the lipid composition and protein complement of their membrane environment.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2026

Status of the Measurement of Neutrino-Electron Elastic Scattering in the NOvA Near Detector

Neutrino–electron elastic scattering is a purely leptonic process with a precisely calculable Standard Model cross section, providing an \textit{in situ} constraint on accelerator neutrino flux predictions. Using data collected with the NOvA Near Detector in forward horn current mode, we perform a measurement of neutrino–electron elastic scattering and apply a flux-constraint technique based on the reconstructed electron-energy spectrum. This approach improves the precision of the predicted $\nu_\mu$ flux and enhances the accuracy of near-detector cross-section measurements. The analysis also demonstrates a practical framework for flux constraints in current and future accelerator neutrino experiments.

Xiao, Yiwen [UC, Irvine (main)] (ORCID:00000001531↗

DOE OSTI2022

Structure and conformational dynamics of Clostridioides difficile toxin A

Clostridioides difficile toxin A and B (TcdA and TcdB) are two major virulence factors responsible for diseases associated with C. difficile infection (CDI). Here, we report the 3.18-Å resolution crystal structure of a TcdA fragment (residues L843–T2481), which advances our understanding of the complete structure of TcdA holotoxin. Our structural analysis, together with complementary single molecule FRET and limited proteolysis studies, reveal that TcdA adopts a dynamic structure and its CROPs domain can sample a spectrum of open and closed conformations in a pH-dependent manner. Furthermore, a small globular subdomain (SGS) and the CROPs protect the pore-forming region of TcdA in the closed state at neutral pH, which could contribute to modulating the pH-dependent pore formation of TcdA. A rationally designed TcdA mutation that trapped the CROPs in the closed conformation showed drastically reduced cytotoxicity. Taken together, these studies shed new lights into the conformational dynamics of TcdA and its roles in TcdA intoxication.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2021

A New Sample of Gamma-Ray Emitting Jetted Active Galactic Nuclei—Preliminary Results

We are compiling a new list of gamma-ray jetted active galactic nuclei (AGN), starting from the fourth catalog of point sources of the Fermi Large Area Telescope (LAT). Our aim is to prepare a list of jetted AGN with known redshifts and classifications to be used to calibrate jet power. We searched in the available literature for all the published optical spectra and multiwavelength studies useful to characterize the sources. We found new, missed, or even forgotten information leading to a substantial change in the redshift values and classification of many sources. We present here the preliminary results of this analysis and some statistics based on the gamma-ray sources with right ascension within the interval 0 h --12 h (J2000). Although flat-spectrum radio quasars and BL Lac objects are still the dominant populations, there is a significant increase in the number of other objects, such as misaligned AGN, narrow-line Seyfert 1 galaxies, and Seyfert galaxies. We also introduced two new classes of objects: changing-look AGN and ambiguous sources. About one third of the sources remain unclassified.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2019

Disentangling the Planet from the Star in Late-Type M Dwarfs: A Case Study of TRAPPIST-1g

The atmospheres of late M stars represent a significant challenge in the characterization of any transiting exoplanets because of the presence of strong molecular features in the stellar atmosphere. TRAPPIST-1 is an ultracool dwarf, host to seven transiting planets, and contains its own molecular signatures that can potentially be imprinted on planetary transit lightcurves as a result of inhomogeneities in the occulted stellar photosphere. We present a case study on TRAPPIST-1g, the largest planet in the system, using a new observation together with previous data, to disentangle the atmospheric transmission of the planet from that of the star. We use the out-of-transit stellar spectra to reconstruct the stellar flux on the basis of one, two, and three temperature components. We find that TRAPPIST-1 is a 0.08 M {sub *}, 0.117 R {sub *}, M8V star with a photospheric effective temperature of 2400 K, with ∼35% 3000 K spot coverage and a very small fraction, <3%, of ∼5800 K hot spot. We calculate a planetary radius for TRAPPIST-1g to be R {sub p} = 1.124 R {sub ⊕}with a planetary density of ρ {sub p} = 0.8214 ρ {sub ⊕}. On the basis of the stellar reconstruction, there are 11 plausible scenarios for the combined stellar photosphere and planet transit geometry; in our analysis, we are able to rule out eight of the 11 scenarios. Using planetary models, we evaluate the remaining scenarios with respect to the transmission spectrum of TRAPPIST-1g. We conclude that the planetary transmission spectrum is likely not contaminated by any stellar spectral features and are able to rule out a clear solar H{sub 2}/He-dominated atmosphere at greater than 3σ.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2025

Tearing-mediated Alfvénic Turbulence in a Relativistic Plasma

In astrophysical relativistic plasmas, Alfvénic turbulence exists across a wide range of scales. Similar to a nonrelativistic case, this turbulence can be influenced by the tearing instability. We argue that in an ultrarelativistic pair plasma the tearing effects become significant at the critical scale given by ${a}_{t}\sim {d}_{\mathrm{rel}}{\left({L}_{\perp }/{d}_{\mathrm{rel}}\right)}^{n/(4+5n)}$, where L ⊥ represents the outer scale of the turbulence and d rel the relativistic electron inertial scale. Here n = 1 corresponds to the Harris magnetic configurations, while n = 2 applies to localized (non-Harris) magnetic profiles of turbulence-generated current sheets. Below the critical scale, the energy spectrum of magnetic fluctuations steepens to W(k)dk ∝ k -(7n+2)/3n dk. However, this happens only when $\tilde{\sigma }\ll {\left({L}_{\perp }/{d}_{\mathrm{rel}}\right)}^{(2+4n)/(4+5n)}$, where $\tilde{\sigma }$ is the magnetization parameter based on the magnetic fluctuations. If the opposite inequality holds, the Alfvénic cascade is instead affected by charge starvation at scales below ${a}_{\mathrm{ch}}\sim {d}_{\mathrm{rel}}{\left({d}_{\mathrm{rel}}/{L}_{\perp }\right)}^{1/3}{\tilde{\sigma }}^{2/3}$, and the energy spectrum becomes steeper than W(k)dk ∝ k -3 dk. When d rel is replaced by its nonrelativistic equivalent, our results agree with the nonrelativistic analysis of N. F. Loureiro & S. Boldyrev (2018). In the Harris case n = 1, they agree with the recent relativistic studies by I. Demidov & Y. Lyubarsky.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2016

AN ULTRA-FAST X-RAY DISK WIND IN THE NEUTRON STAR BINARY GX 340+0

We present a spectral analysis of a brief Chandra /HETG observation of the neutron star low-mass X-ray binary GX 340+0. The high-resolution spectrum reveals evidence of ionized absorption in the Fe K band. The strongest feature, an absorption line at approximately 6.9 keV, is required at the 5 σ level of confidence via an F -test. Photoionization modeling with XSTAR grids suggests that the line is the most prominent part of a disk wind with an apparent outflow speed of v = 0.04 c . This interpretation is preferred at the 4 σ level over a scenario in which the line is H-like Fe xxvi at a modest redshift. The wind may achieve this speed owing to its relatively low ionization, enabling driving by radiation pressure on lines; in this sense, the wind in GX 340+0 may be the stellar-mass equivalent of the flows in broad absorption line quasars. If the gas has a unity volume filling factor, the mass ouflow rate in the wind is over 10{sup −5} M {sub ⊙} yr{sup −1}, and the kinetic power is nearly 10{sup 39} erg s{sup −1} (or, 5–6 times the radiative Eddington limit for a neutron star). However, geometrical considerations—including a small volume filling factor and low covering factor—likely greatly reduce these values.

79 ASTRONOMY AND ASTROPHYSICS↗