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DOE OSTI2017

Tracking the insulator-to-metal phase transition in VO 2 with few-femtosecond extreme UV transient absorption spectroscopy

We present coulomb correlations can manifest in exotic properties in solids, but how these properties can be accessed and ultimately manipulated in real time is not well understood. The insulator-to-metal phase transition in vanadium dioxide (VO 2 ) is a canonical example of such correlations. Here, few-femtosecond extreme UV transient absorption spectroscopy (FXTAS) at the vanadium M 2,3 edge is used to track the insulator-to-metal phase transition in VO 2 . This technique allows observation of the bulk material in real time, follows the photoexcitation process in both the insulating and metallic phases, probes the subsequent relaxation in the metallic phase, and measures the phase-transition dynamics in the insulating phase. An understanding of the VO 2 absorption spectrum in the extreme UV is developed using atomic cluster model calculations, revealing V 3+ /d 2 character of the vanadium center. We find that the insulator-to-metal phase transition occurs on a timescale of 26 ± 6 fs and leaves the system in a long-lived excited state of the metallic phase, driven by a change in orbital occupation. Potential interpretations based on electronic screening effects and lattice dynamics are discussed. A Mott–Hubbard-type mechanism is favored, as the observed timescales and d 2 nature of the vanadium metal centers are inconsistent with a Peierls driving force. In conclusion, the findings provide a combined experimental and theoretical roadmap for using time-resolved extreme UV spectroscopy to investigate nonequilibrium dynamics in strongly correlated materials.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Oxidation of Cu 2 O(111) by NO 2 : An Ambient Pressure X-ray Photoelectron Spectroscopy Study

With NO x persisting as a problematic pollutant, understanding the interactions and reactivity of NO x species at atmospherically relevant pressures with surfaces remains essential. Synchrotron-based ambient pressure x-ray photoelectron spectroscopy (APXPS) and near-edge x-ray absorption spectroscopy fine structure (NEXAFS) were used to investigate the interactions of NO2 with a Cu 2 O(111) surface. The NEXAFS data reveals a pressure dependence of the oxidation of the Cu 2 O surface to CuO by NO 2 . APXPS results show NO 2 chemi- and physisorption on the Cu 2 O surface and decomposition to NO and O, or to N and O, with the amount of the species also being pressure dependent. Finally, the combination of the two spectroscopic techniques shows a comprehensive picture of NO 2 adsorption with implications for catalysis, gas sensing, and gas filtration materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Probing fundamental constant oscillation in the Galactic Center with S-Star Spectroscopy

Astrophysical spectroscopy provides a powerful probe of spacetime variations of fundamental constants, as atomic and ionic emission and absorption lines depend sensitively on the fine-structure constant. In particular, coherent temporal oscillations induced by an ultralight scalar background produce characteristic, time-resolved signatures that can be robustly disentangled from intrinsic variability. In the Galactic Center, such scalar backgrounds can be substantially enhanced, either through the formation of dense scalar clouds powered by black hole rotational energy extraction or as ultralight scalar dark matter forming a soliton-like core. These scalar configurations generically induce oscillations of the fine-structure constant, with periods set by the scalar mass and spatial profiles determined by the scalar wavefunction and its coupling to the electromagnetic sector. We show that precise, time-resolved spectroscopy of S-stars orbiting the supermassive black hole Sgr A^* provides a sensitive test of these effects, enabling constraints on quadratic scalar-photon couplings in the exceptionally high boson-density environment of the Galactic Center.

Bai, Zhaoyu [Weizmann Inst.] (ORCID:00000002075815↗

DOE OSTI2019

The He/Ne beam diagnostic for line-ratio spectroscopy in the island divertor of Wendelstein 7-X

a versatile gas injection system and an absolute calibrated spectroscopic observation system with more than 200 lines-of-sight have been installed in two divertor locations in the Wendelstein 7-X stellarator. This powerful setup enables among other measurements to infer T e and n e in the divertor region by means of line-ratio spectroscopy on thermal helium. This is a robust and routinely used diagnostic at W7-X and this work describes its main characteristics and shows some examples of T e and n e profiles. In particular it is shown that the inclusion of high Rydberg states in the helium collisional-radiative model is necessary to obtain a realistic estimate of T e . The applicability of the diagnostic is currently being extended towards the low T e and high n e conditions occurring during detachment by means of line-ratio spectroscopy on neon. Initial T e , n e profiles obtained with a neon-beam are here presented.

47 OTHER INSTRUMENTATION↗

DOE OSTI2024

Real-time signal detection for Cyclotron Radiation Emission Spectroscopy measurements using antenna arrays

Cyclotron Radiation Emission Spectroscopy (CRES) is a technique for precision measurement of the energies of charged particles, which is being developed by the Project 8 Collaboration to measure the neutrino mass using tritium beta-decay spectroscopy. Project 8 seeks to use the CRES technique to measure the neutrino mass with a sensitivity of 40 meV, requiring a large supply of tritium atoms stored in a multi-cubic meter detector volume. Antenna arrays are one potential technology compatible with an experiment of this scale, but the capability of an antenna-based CRES experiment to measure the neutrino mass depends on the efficiency of the signal detection algorithms. Here, in this paper, we develop efficiency models for three signal detection algorithms and compare them using simulations from a prototype antenna-based CRES experiment as a case-study. The algorithms include a power threshold, a matched filter template bank, and a neural network based machine learning approach, which are analyzed in terms of their average detection efficiency and relative computational cost. It is found that significant improvements in detection efficiency and, therefore, neutrino mass sensitivity are achievable, with only a moderate increase in computation cost, by utilizing either the matched filter or machine learning approach in place of a power threshold, which is the baseline signal detection algorithm used in previous CRES experiments by Project 8.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2018

Finding the hidden valence band of N = 7 armchair graphene nanoribbons with angle-resolved photoemission spectroscopy

To understand the optical and transport properties of graphene nanoribbons, an unambiguous determination of their electronic band structure is needed. In this work we demonstrate that the photoemission intensity of each valence sub-band, formed due to the quantum confinement in quasi-one-dimensional (1D) graphene nanoribbons, is a peaked function of the two-dimensional (2D) momentum. We resolve the long-standing discrepancy regarding the valence band effective mass (m* VB ) of armchair graphene nanoribbons with a width of N = 7 carbon atoms (7-AGNRs). In particular, angle-resolved photoemission spectroscopy (ARPES) and scanning tunneling spectroscopy report m* VB ≈0.2 and ≈0.4 of the free electron mass (m e ), respectively. ARPES mapping in the full 2D momentum space identifies the experimental conditions for obtaining a large intensity for each of the three highest valence 1D sub-bands. Our detail map reveals that previous ARPES experiments have incorrectly assigned the second sub-band as the frontier one. The correct frontier valence sub-band for 7-AGNRs is only visible in a narrow range of emission angles. For this band we obtain an ARPES derived effective mass of 0.4 m e , a charge carrier velocity in the linear part of the band of 0.63 x 10 6 m s -1 and an energy separation of only ≈60 meV to the second sub-band. Lastly, our results are of importance not only for the growing research field of graphene nanoribbons but also for the community, which studies quantum confined systems.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Scanning probe spectroscopy of sulfur vacancies and MoS 2 monolayers in side-contacted van der Waals heterostructures

We investigate the interplay between vertical tunneling and lateral transport phenomena in electrically contacted van der Waals heterostructures made from monolayer MoS 2 , hBN, and graphene. We compare data taken by low-temperature scanning tunneling spectroscopy to results from room-temperature conductive atomic force spectroscopy on monolayer MoS 2 with sulfur vacancies and with varying hBN layers. We show that for thick hBN barrier layers, where tunneling currents into the conductive substrate are suppressed, a side-contact still enables addressing the defect states in the scanning tunneling microscopy via the lateral current flow. Few-layer hBN realizes an intermediate regime in which the competition between vertical tunneling and lateral transport needs to be considered. The latter is relevant for device structures with both a thin tunneling barrier and a side-contact to the semiconducting layers.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Understanding dynamic properties of materials using neutron spectroscopy and atomistic simulation

Recent developments in first-principles lattice dynamics and classical force field based molecular dynamics are revolutionising the field of neutron spectroscopy. Herein we present a short review of these methods, their critical role in the supporting of cutting-edge experiments, and how they are improved by matching experimental data. We begin with a brief overview of how lattice dynamics calculations can be compared to inelastic neutron scattering (INS) and molecular dynamics simulations to both INS and quasi-elastic neutron scattering (QENS). We then provide a series of exemplar applications where lattice dynamics and molecular dynamics have been used in conjunction with neutron spectroscopy to bring significant understanding to topical areas of materials science namely: (i) lattice dynamics and INS for the study of hybrid organic-inorganic perovskites (ii) lattice dynamics and INS for the study of flexible porous solids and (iii) molecular dynamics and QENS for probing molecular behaviour in zeolite catalysis. In all three cases, the understanding gained through the synergy of experiment and computation would have been significantly reduced using either in isolation. Finally, we consider the current state of the art, describing outstanding challenges and suggesting future directions in this exciting and fertile area of physical science.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Spectroscopy-guided discovery of three-dimensional structures of disordered materials with diffusion models

Spectroscopy techniques such as x-ray absorption near edge structure (XANES) provide valuable insights into the atomic structures of materials, yet the inverse prediction of precise structures from spectroscopic data remains a formidable challenge. In this study, we introduce a framework that combines generative artificial intelligence models with XANES spectroscopy to predict three-dimensional atomic structures of disordered systems, using amorphous carbon (a-C) as a model system. In this work, we introduce a new framework based on the diffusion model, a recent generative machine learning method, to predict 3D structures of disordered materials from a target property. For demonstration, we apply the model to identify the atomic structures of a-C as a representative material system from the target XANES spectra. We show that conditional generation guided by XANES spectra reproduces key features of the target structures. Furthermore, we show that our model can steer the generative process to tailor atomic arrangements for a specific XANES spectrum. Finally, our generative model exhibits a remarkable scale-agnostic property, thereby enabling generation of realistic, large-scale structures through learning from a small-scale dataset (i.e. with small unit cells). Our work represents a significant stride in bridging the gap between materials characterization and atomic structure determination; in addition, it can be leveraged for materials discovery in exploring various material properties as targeted.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Identifying Spectral Descriptors for Protonation in BaZr 0.8 Y 0.2 O 3-x with Electron Energy Loss Spectroscopy

Hydrogen economy is of paramount importance in the global transition to a sustainable, clean energy source that contributes to decarbonization efforts. In particular, the proton conducting proton ceramic fuel cells (PCFCs) play a crucial role in promoting hydrogen energy technology [1-5]. In a PCFC, the electrolyte is typically a solid oxide material that enables proton transport and can operate at temperatures lower than those of traditional oxygen ion conducting fuel cells [6]. The reduced operating temperature of PCFCs contributes to their durability, scalability, and efficiency [7,8]. BaZr 0.8 Y 0.2 O 3-x (BZY) is a promising proton conducting solid oxide electrolyte [9,10]. The emphasis on proton conductivity entails the importance of understanding proton content in the system. However, previous studies have largely relied on bulk techniques such as electrochemical impedance spectroscopy [7,11], Karl-Fischer titration [12,13], and thermogravimetric analysis [14] to obtain proton concentration. This is due to the small atomic size and light mass of hydrogen species making direct detection challenging. Bulk methods may be useful in estimating the proton content; however, it overlooks possible proton concentration gradient or segregation that may occur across or within a nanoparticle, especially when proton incorporation occurs nonuniformly through steam exposure on powder samples. In this paper, BZY is protonated at an estimated 0.15 mol of protons via steam exposure. Electron energy loss spectroscopy (EELS) with nanoscale spatial resolution is explored to identify proxy signals for proton detection using a JEOL ARM300 microscope operated at 300 kV with a Gatan GIF Continuum detector.

08 HYDROGEN↗

DOE OSTI2021

The spectra of IceCube neutrino candidate sources – I. Optical spectroscopy of blazars

ABSTRACT There is mounting evidence that ultra-energetic neutrinos of astrophysical origin may be associated with blazars. Here, we investigate a unique sample of 47 blazars, ∼20 of which could be new neutrino sources. In particular, we focus on 17 objects of yet unknown redshift, for which we present optical spectroscopy secured at the Gran Telescopio Canarias and the ESO Very Large Telescope. We find all sources but one (a quasar) to be BL Lac objects. For nine targets we are able to determine the redshift (0.09 < z < 1.6), while for the others we set a lower limit on it, based on either the robust detection of intervening absorption systems or on an estimation derived from the absence of spectral signatures of the host galaxy. In some spectra, we detect forbidden and semiforbidden emission lines with luminosities in the range 1040–1041 erg s−1. We also report on the spectroscopy of seven blazars possibly associated with energetic neutrinos that partially meet the criteria of our sample and are discussed in the Appendix. These results represent the starting point of our investigation into the real nature of these objects and their likelihood of being neutrino emitters.

Paiano, Simona↗

DOE OSTI2021

Progenitor and close-in circumstellar medium of type II supernova 2020fqv from high-cadence photometry and ultra-rapid UV spectroscopy

ABSTRACT We present observations of SN 2020fqv, a Virgo-cluster type II core-collapse supernova (CCSN) with a high temporal resolution light curve from the Transiting Exoplanet Survey Satellite (TESS) covering the time of explosion; ultraviolet (UV) spectroscopy from the Hubble Space Telescope (HST) starting 3.3 d post-explosion; ground-based spectroscopic observations starting 1.1 d post-explosion; along with extensive photometric observations. Massive stars have complicated mass-loss histories leading up to their death as CCSNe, creating circumstellar medium (CSM) with which the SNe interact. Observations during the first few days post-explosion can provide important information about the mass-loss rate during the late stages of stellar evolution. Model fits to the quasi-bolometric light curve of SN 2020fqv reveal 0.23 M⊙ of CSM confined within 1450 R⊙ (1014 cm) from its progenitor star. Early spectra (<4 d post-explosion), both from HST and ground-based observatories, show emission features from high-ionization metal species from the outer, optically thin part of this CSM. We find that the CSM is consistent with an eruption caused by the injection of ∼5 × 1046 erg into the stellar envelope ∼300 d pre-explosion, potentially from a nuclear burning instability at the onset of oxygen burning. Light-curve fitting, nebular spectroscopy, and pre-explosion HST imaging consistently point to a red supergiant (RSG) progenitor with $M_{\rm ZAMS}\approx 13.5\!-\!15 \, \mathrm{M}_{\odot }$, typical for SN II progenitor stars. This finding demonstrates that a typical RSG, like the progenitor of SN 2020fqv, has a complicated mass-loss history immediately before core collapse.

Tinyanont, Samaporn (ORCID:0000000214814676)↗

DOE OSTI2023

Spectroscopy of QUBRICS quasar candidates: 1672 new redshifts and a golden sample for the Sandage test of the redshift drift

ABSTRACT The QUBRICS (QUasars as BRIght beacons for Cosmology in the Southern hemisphere) survey aims at constructing a sample of the brightest quasars with $z \lower.5ex\hbox{$\,\, \buildrel\gt \over \sim \,\,$}2.5$, observable with facilities in the Southern Hemisphere. QUBRICS makes use of the available optical and IR wide-field surveys in the South and of Machine Learning techniques to produce thousands of bright quasar candidates of which only a few hundred have been confirmed with follow-up spectroscopy. Taking advantage of the recent Gaia Data Release 3, which contains 220 million low-resolution spectra, and of a newly developed spectral energy distribution fitting technique, designed to combine the photometric information with the Gaia spectroscopy, it has been possible to measure 1672 new secure redshifts of QUBRICS candidates, with a typical uncertainty of σz = 0.02. This significant progress of QUBRICS brings it closer to (one of) its primary goals: providing a sample of bright quasars at redshift 2.5 < z < 5 to perform the Sandage test of the cosmological redshift drift. A Golden Sample of seven quasars is presented that makes it possible to carry out this experiment in about 1500 h of observation in 25 yr, using the ANDES spectrograph at the 39m ELT, a significant improvement with respect to previous estimates.

Cristiani, Stefano (ORCID:0000000221155234)↗

DOE OSTI2023

The kinematics, metallicities, and orbits of six recently discovered Galactic star clusters with Magellan/M2FS spectroscopy

ABSTRACT We present Magellan/M2FS spectroscopy of four recently discovered Milky Way star clusters (Gran 3/Patchick 125, Gran 4, Garro 01, and LP 866) and two newly discovered open clusters (Gaia 9 and Gaia 10) at low Galactic latitudes. We measure line-of-sight velocities and stellar parameters ([Fe/H], log g, Teff, and [Mg/Fe]) from high-resolution spectroscopy centred on the Mg triplet and identify 20–80 members per star cluster. We determine the kinematics and chemical properties of each cluster and measure the systemic proper motion and orbital properties by utilizing Gaia astrometry. We find Gran 3 to be an old, metal-poor (mean metallicity of [Fe/H] = −1.83) globular cluster located in the Galactic bulge on a retrograde orbit. Gran 4 is an old, metal-poor ([Fe/H] = −1.84) globular cluster with a halo-like orbit that happens to be passing through the Galactic plane. The orbital properties of Gran 4 are consistent with the proposed LMS-1/Wukong and/or Helmi streams merger events. Garro 01 is metal-rich ([Fe/H] = −0.30) and on a near-circular orbit in the outer disc but its classification as an open cluster or globular cluster is ambiguous. Gaia 9 and Gaia 10 are among the most distant known open clusters at $R_{\mathrm{GC}}\sim 18,~21.2~\mathrm{\, kpc}$ and most metal-poor with [Fe/H] ∼−0.50, −0.34 for Gaia 9 and Gaia 10, respectively. LP 866 is a nearby, metal-rich open cluster ([Fe/H] = +0.10). The discovery and confirmation of multiple star clusters in the Galactic plane shows the power of Gaia astrometry and the star cluster census remains incomplete.

Pace, Andrew B. (ORCID:0000000260218760)↗

DOE OSTI2023

The spectra of IceCube Neutrino (SIN) candidate sources – III. Optical spectroscopy and source characterization of the full sample

A correlation between astrophysical high-energy neutrinos and blazars has been suggested by various authors. In particular, a likely association between IceCube events and intermediate- and high-energy peaked BL Lac objects has led to a sample of 47 objects having a high probability of being neutrino sources. In the first paper of this series we reported optical spectroscopy of 17 objects, which together with data taken from the literature covered 80 per cent of the sample. Here, we present spectroscopy obtained at large aperture telescopes of a further 17 objects (plus four additional targets), which completes the sample coverage. For 12 objects we are able to determine the redshift (0.07 < z < 1.6), while for the others we set a lower limit on it, based on either the robust detection of intervening absorption systems or on an estimation derived from the absence of spectral signatures of the host galaxy. With these new data we expand and reinforce the main results of our previous papers, namely the fact that in terms of their broad-band properties our sources appear to be indistinguishable from the rest of the blazar population and the relatively large (>34 per cent and possibly as high as 80 per cent) fraction of masquerading BL Lac objects, for which the low equivalent width of the emission lines is due to the brightness of the boosted continuum, rather than being an intrinsic property, in our sample.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2019

A search for gravitationally lensed quasars and quasar pairs in Pan-STARRS1: spectroscopy and sources of shear in the diamond 2M1134−2103

Abstract We present results of a systematic search for gravitationally lensed quasars in Pan-STARRS1. Our final sample of candidates comprises of 91 systems, not including 25 rediscovered lensed quasars and quasar pairs. In the absence of spectroscopy to verify the lensing nature of the candidates, the main sources of contaminants are likely to be quasar pairs, which we consider to be a byproduct of our work, and a smaller number of quasar + star associations. Among the independently discovered quads is 2M1134−2103, for which we obtained spectroscopy for the first time, finding a redshift of 2.77 for the quasar. There is evidence for microlensing in at least one image. We perform detailed mass modelling of this system using archival imaging data, and find that the unusually large shear responsible for the diamond-like configuration can be attributed mainly to a faint companion ∼4 arcsec away, and to a galaxy group/cluster ∼30 arcsec away. We also set limits of z ∼ 0.5–1.5 on the redshift of the lensing galaxy, based on its brightness, the image separation of the lensed images, and an analysis of the observed photometric flux ratios.

Rusu, Cristian E.↗

DOE OSTI2023

The neutral hydrogen mass in galaxies estimated via optical spectroscopy

ABSTRACT We propose to employ emission line luminosities obtained via optical spectroscopy to estimate the content of neutral hydrogen (H i) in galaxies. We use the optical spectroscopy data from the Mapping of Nearby Galaxies at APO (MaNGA) survey released in the frames of public DR17 of the Sloan Digital Sky Survey (SDSS). We compare the H i mass estimated by us for a large sample of SDSS/MaNGA galaxies with direct H i measurements from the Arecibo Legacy Fast ALFA survey and find a tight correlation between the masses with the correlation coefficient (CC) of 0.91 and the rms scatter of 0.15 dex for the logarithmic mass. The obtained relationship is verified via another sample of MaNGA galaxies with H i masses measured with the Green Bank Telescope. Despite the coarser angular resolution of the radio data, the relation between the estimated and measured directly H i mass is tight as well – in this case CC = 0.74 and the rms is 0.29 dex. The established relations allow us to estimate the total mass of neutral hydrogen as well as the spatial distribution of H i surface density in galaxies from optical spectroscopic observations only in a simple and efficient way.

Bizyaev, Dmitry (ORCID:000000023601133X)↗

DOE OSTI2025

X-Ray Imaging and Spectroscopy Mission

The X-Ray Imaging and Spectroscopy Mission (XRISM) is a joint mission between the Japan Aerospace Exploration Agency (JAXA) and the National Aeronautics and Space Administration (NASA) in collaboration with the European Space Agency (ESA). In addition to the three space agencies, universities and research institutes from Japan, North America, and Europe have joined to contribute to developing satellite and onboard instruments, data-processing software, and the scientific observation program. XRISM is the successor to the ASTRO-H (Hitomi) mission, which ended prematurely in 2016. Its primary science goal is to examine astrophysical problems with precise, high-resolution X-ray spectroscopy. XRISM promises to discover new horizons in X-ray astronomy. It carries a 6 × 6 pixelized X-ray microcalorimeter on the focal plane of an X-ray mirror assembly (Resolve) and a co-aligned X-ray CCD camera (Xtend) that covers the same energy band over a large field of view. XRISM utilizes the Hitomi heritage, but all designs were reviewed. The attitude and orbit control system was improved in hardware and software. The spacecraft was launched from the JAXA Tanegashima Space Center on 2023 September 6 (UTC). During the in-orbit commissioning phase, the onboard components were activated. Although the gate valve protecting the Resolve sensor with a thin beryllium X-ray entrance window was not yet opened, scientific observation started in 2024 February with the planned performance verification observation program. The nominal observation program commenced with the following guest observation program beginning in 2024 September.

Astronomy and AstroPhysics↗