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DOE OSTI2025

Alkaline Earth-Based Ternary Chalcogenide Nanocrystals: Cadmium- and Lead-Free Optical Materials

As some of the most abundant elements on the Earth’s crust, alkaline earths bear great potential in Cd- and Pb-free catalytic, energy conversion, and light-emitting devices. Further, because large electropositive alkaline earths (Ae) can adopt high coordination numbers, they offer structural complexity beyond the tetrahedral (c-Si, II–VI, III–V) or octahedral (IV–VI) atomic sites that─with the notable exception of halide perovskites─are ubiquitous among nanocrystalline semiconductors. Here, in this work, we present a general route to photoluminescent 6–125 nm nanocrystals of ternary AeIn 2 Ch 4 semiconductors (Ae = Sr, Ba; Ch = S, Se) featuring eight- (Ae) as well as four-coordinate (In and Ch) atomic sites. Powder X-ray diffraction, electron microscopy, optical absorption, photoluminescence, and solid-state (ss)NMR spectroscopies attest to the ternary composition and phase purity of the nanocrystals. Continuous shape measures pinpoint the degree of distortion of individual crystallographic sites from ideal coordination polyhedra, allowing us to identify two very distinct types of Se coordination environments. Based on their higher order, pseudo-3-fold rotational symmetry, we assign 77 Se ssNMR peaks with negligible chemical shift anisotropy (CSA) to pyramidalized Se sites with vacant-trigonal bipyramid-like geometries and those with larger CSA to lower symmetry Se sites with seesaw-distorted geometries. Calculations help to better understand the electronic band structure of these materials. The nanocrystals are stable at room temperature in open air for several weeks, and some compositions up to 1000 °C under Ar, making them strong candidates for practical applications.

alkaline earth↗

NASA NTRS1985

SSME structural dynamic model development, phase 2

A set of test correlated mathematical models of the SSME High Pressure Oxygen Turbopump (HPOTP) housing and rotor assembly was produced. New analysis methods within the EISI/EAL and SPAR systems were investigated and runstreams for future use were developed. The LOX pump models have undergone extensive modification since the first phase of this effort was completed. The rotor assembly from the original model was abandoned and a new, more detailed model constructed. A description of the new rotor math model is presented. Also, the pump housing model was continually modified as additional test data have become available. This model is documented along with measured test results. Many of the more advanced features of the EAL/SPAR finite element analysis system were exercised. These included the cyclic symmetry option, the macro-element procedures, and the fluid analysis capability. In addition, a new tool was developed that allows an automated analysis of a disjoint structure in terms of its component modes. A complete description of the implementation of the Craig-Bampton method is given along with two worked examples.

Foley, M. J.↗

DOE OSTI2022

t 1 -noise elimination by continuous chemical shift anisotropy refocusing

We report that due to their high gyromagnetic ratio, there is considerable interest in measuring distances and correlations involving protons, but such measurements are compounded by the simultaneous recoupling of chemical shift anisotropy (CSA). This secondary recoupling adds additional modulations to the signal intensities that ultimately lead to t 1 -noise and signal decay. Recently, Venkatesh et al. demonstrated that the addition of CSA refocusing periods during 1 H-X dipolar recoupling led to sequences with far higher stability and performance. Herein, we describe a related effort and develop a symmetry-based recoupling sequence that continually refocuses the 1 H CSA. This sequence shows superior performance to the regular and t1-noise eliminated D-HMQC sequences in the case of spin-1/2 nuclei and comparable performance to the later for half-integer quadrupoles.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Sublattice-Dependent Antiferromagnetic Transitions in Rare Earth Nickelates

Perovskite rare earth nickelates exhibit remarkably rich physics in their metal-insulator and antiferromagnetic transitions, and there has been a long-standing debate on whether their magnetic structures are collinear or noncollinear. Through symmetry consideration based on the Landau theory, we discover that the antiferromagnetic transitions on the two nonequivalent Ni sublattices occur separately at different Néel temperatures induced by the O breathing mode. It is manifested by two kinks on the temperature-dependent magnetic susceptibilities with the secondary kink being continuous in the collinear magnetic structure but discontinuous in the noncollinear one. Here, the prediction on the secondary discontinuous kink is corroborated by an existing magnetic susceptibility measurement on bulk single-crystalline nickelates, thus strongly supporting the noncollinear nature of the magnetic structure in bulk nickelates, thereby shedding new light on the long-standing debate.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Visualizing broken symmetry and topological defects in a quantum Hall ferromagnet

The interaction between electrons in graphene under high magnetic fields drives the formation of a rich set of quantum Hall ferromagnetic (QHFM) phases with broken spin or valley symmetry. Visualizing atomic-scale electronic wave functions with scanning tunneling spectroscopy (STS), we resolved microscopic signatures of valley ordering in QHFM phases and spectral features of fractional quantum Hall phases of graphene. At charge neutrality, we observed a field-tuned continuous quantum phase transition from a valley-polarized state to an intervalley coherent state, with a Kekulé distortion of its electronic density. Mapping the valley texture extracted from STS measurements of the Kekulé phase, we could visualize valley skyrmion excitations localized near charged defects. Our techniques can be applied to examine valley-ordered phases and their topological excitations in a wide range of materials.

valley symmetry↗

NASA NTRS2002

Tetragonal Lysozyme Nucleation and Crystal Growth: The Role of the Solution Phase

Lysozyme, and most particularly the tetragonal form of the protein, has become the default standard protein for use in macromolecule crystal nucleation and growth studies. There is a substantial body of experimental evidence, from this and other laboratories, that strongly suggests this proteins crystal nucleation and growth is by addition of associated species that are preformed by standard reversible concentration-driven self association processes in the bulk solution. The evidence includes high resolution AFM studies of the surface packing and of growth unit size at incorporation, fluorescence resonance energy transfer measurements of intermolecular distances in dilute solution, dialysis kinetics, and modeling of the growth rate data. We have developed a selfassociation model for the proteins crystal nucleation and growth. The model accounts for the obtained crystal symmetry, explains the observed surface structures, and shows the importance of the symmetry obtained by self-association in solution to the process as a whole. Further, it indicates that nucleation and crystal growth are not distinct mechanistically, but identical, with the primary difference being the probability that the particle will continue to grow or dissolve. This model also offers a possible mechanism for fluid flow effects on the growth process and how microgravity may affect it. While a single lysozyme molecule is relatively small (M.W. = 14,400), a structured octamer in the 4(sub 3) helix configuration (the proposed average sized growth unit) would have a M.W. = 115,000 and dimensions of 5.6 x 5.6 x 7.6 nm. Direct AFM measurements of growth unit incorporation indicate that units as wide as 11.2 nm and as long as 11.4 nm commonly attach to the crystal. These measurements were made at approximately saturation conditions, and they reflect the sizes of species that both added or desorbed from the crystal surface. The larger and less isotropic the associated species the more likely that it will be oriented to some degree in a flowing boundary layer, even at the low flow velocities measured about macromolecule crystals. Flow-driven effects resulting in misorientation upon addition to and incorporation into the crystal need only be a small fraction of a percentage to significantly affect the resulting crystal. One Earth, concentration gradient driven flow will maintain a high interfacial concentration, i.e., a high level (essentially that of the bulk solution) of solute association at the interface and higher growth rate. Higher growth rates mean an increased probability that misaligned growth units are trapped by subsequent growth layers before they can be desorbed and try again, or that the desorbing species will be smaller than the adsorbing species. In microgravity the extended diffusive boundary layer will lower the interfacial concentration. This results in a net dissociation of aggregated species that diffuse in from the bulk solution, i.e., smaller associated species, which are more likely able to make multiple attempts to correctly bind, yielding higher quality crystals.

Pusey, Marc L.↗

DOE OSTI2021

Effect of static local distortions vs. dynamic motions on the stability and band gaps of cubic oxide and halide perovskites

Ternary ABX 3 perovskites made of corner-sharing BX 6 octahedra have long featured prominently in solid-state chemistry and condensed matter physics. Still, the joint understanding of their two main subgroups—halides and oxides—has not been fully developed. Indeed, unlike the case in simpler compounds having a single, robust repeated motif (“monomorphous”), certain cubic perovskites can manifest a non-thermal (= intrinsic) distribution of local motifs (“polymorphous networks”). Such static deformations can include positional degrees of freedom (e.g., atomic displacements and octahedral tilting) or magnetic moment degrees of freedom in paramagnets. Unlike thermal motion, such static distortions do not time-average to zero, being an expression of the intrinsic symmetry breaking preference of the chemical bonding. Here, the present study compares electronic structure features of oxide and halide perovskites starting from the static polymorphous distribution of motifs described by Density Functional Theory (DFT) minimization of the internal energy, continuing to finite temperature thermal disorder modeled via finite temperature DFT molecular dynamics. We find that (i) different oxide vs. halide ABX 3 compounds adopt different energy-lowering symmetry-breaking modes. The calculated pair distribution function (PDF) of SrTiO 3 from the first-principles agrees with recently measured PDF. (ii) In both oxides and halides, such static distortions lead to band gap blueshifts with respect to undistorted cubic Pm-3m structure. (iii) For oxide perovskites, high-temperature molecular dynamics simulations initiated from the statically distorted polymorphous structures reveal that the thermally-induced distortions can lead to a band gap redshift. (iv) In contrast, for cubic halide perovskite CsPbI 3 , both the intrinsic distortions and the thermal distortions contribute in tandem to band gap blueshift, the former, intrinsic effect being dominant. (v) In the oxide SrTiO 3 and CaTiO 3 (but not in halide) perovskites, octahedral tilting leads to the emergence of a distinct Γ–Γ direct band gap component as a secondary valley minimum to the well-known indirect R–Γ gap. Understanding such intrinsic vs. thermal effects on oxide vs. halide perovskites holds the potential for designing target electronic properties.

36 MATERIALS SCIENCE↗

NASA NTRS1987

Mass loss

Observational evidence for mass loss from cool stars is reviewed. Spectra line profiles are used for the derivation of mass-loss rates with the aid of the equation of continuity. This equation implies steady mass loss with spherical symmetry. Data from binary stars, Mira variables, and red giants in globular clusters are examined. Silicate emission is discussed as a useful indicator of mass loss in the middle infrared spectra. The use of thermal millimeter-wave radiation, Very Large Array (VLA) measurement of radio emission, and OH/IR masers are discussed as a tool for mass loss measurement. Evidence for nonsteady mass loss is also reviewed.

Goldberg, Leo↗

NASA NTRS1984

Comparison of experimental and computational compressible flow in a S-duct

This paper describes experimental measurements of secondary flow in a constant area, circular cross-section 30-30 deg S-duct, and compares the results obtained with the computations performed using the PEPSIG code, a parabolized Navier-Stokes code. The flow entering the duct was turbulent, with entrance Mach number of 0.6, and the boundary layer thickness at the duct entrance was 10 percent of the duct diameter. The duct mean radius of curvature to the duct diameter was 5.077. Flow parameters were measured at six stations along the length of the duct. These measurements were made using a five-port cone probe. At least ten radial traverses were made at each station on both sides of the symmetry plane. Wall static pressures along three azimuth angles of zero, 90, and 180 deg along the duct were measured. Plots presenting the secondary velocity field as well as contour plots of the total and static-pressure fields have been obtained. Strong secondary flows were observed in the first bend, and these continued into the second bend with the formation of new vorticity in the opposite sense in the second bend. The flow exiting the duct contained two pairs of counter-rotating vortices. The computational results are in general agreement with the experiments. However, it appears that the computations underestimate the extent of the pressure distortion, due to simplifications made in the pressure field calculations.

Vakili, A.↗

DOE OSTI2021

Broken Luttinger theorem in the two-dimensional Fermi-Hubbard model

One of the fundamental questions about high-temperature cuprate superconductors is the size of the Fermi surface underlying the superconducting state. By analyzing the single-particle spectral function for the Fermi-Hubbard model as a function of repulsion U and chemical potential μ, we find that the Fermi surface in the normal state undergoes a transition from a large Fermi surface matching the Luttinger volume as expected in a Fermi liquid, to a Fermi surface that encloses fewer electrons that we dub the “Luttinger breaking” phase, as the Mott insulator is approached. This transition into a non-Fermi-liquid phase that violates the Luttinger count occurs at a critical density in the absence of any other broken symmetry. We obtain the Fermi-surface contour from the spectral weight A k (ω = 0) and from an analysis of the singularities of the Green's function Re G k (E = 0), calculated using determinantal quantum Monte Carlo and analytic continuation methods. We discuss our numerical results in connection with experiments on Hall measurements, scanning tunneling spectroscopy, and angle-resolved photoemission spectroscopy.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Laser spectroscopy for the study of exotic nuclei

Investigation into the properties and structure of unstable nuclei far from stability is a key avenue of research in modern nuclear physics. These efforts are motivated by the continual observation of unexpected structure phenomena in nuclei with unusual proton-to-neutron ratios. In recent decades, laser spectroscopy techniques have made significant contributions in our understanding of exotic nuclei in different mass regions encompassing almost the entire nuclear chart. This is achieved through determining multiple fundamental properties of nuclear ground and isomeric states, such as nuclear spins, magnetic dipole and electric quadrupole moments and charge radii, via the measurement of hyperfine structures and isotope shifts in the atomic or ionic spectra of the nuclei of interest. These properties offer prominent tests of recently developed state-of-the-art nuclear theory and help to stimulate new developments in improving the many-body methods and nucleon–nucleon interactions at the core of these models. With the aim of exploring more exotic short-lived nuclei located ever closer to the proton and neutron driplines, laser spectroscopy techniques, with their continuous technological developments towards higher resolution and higher sensitivity, are extensively employed at current- and next-generation radioactive ion beam facilities worldwide. Ongoing efforts in parallel promise to improve the availability of these even more exotic species at next-generation facilities. Very recently, an innovative application of laser spectroscopy on molecules containing short-lived nuclei has been demonstrated offering additional opportunities for several fields of research, e.g. fundamental symmetry studies and astrophysics. Here, in this review, the basic nuclear properties measurable with laser spectroscopy will be introduced. How these observables are associated with nuclear structure and nucleon–nucleon interactions will be discussed. Following this, a general overview of different laser spectroscopy methods will be given with particular emphasis on technical advancements reported in recent years. The main focus of this article is to review the numerous highlights that have resulted from studying exotic nuclei in different mass regions with laser spectroscopy techniques since the last edition in this series. Finally, the challenges facing the field in addition to future opportunities will be discussed.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

NASA NTRS2002

Upper-Stratospheric Ozone Trends 1979-1998

Extensive analyses of ozone observations between 1978 and 1998 measured by Dobson Umkehr, Stratospheric Aerosol and Gas Experiment (SAGE) I and II, and Solar Backscattered Ultraviolet (SBUV) and (SBUV)/2 indicate continued significant ozone decline throughout the extratropical upper stratosphere from 30-45 km altitude. The maximum annual linear decline of -0.8 +/- 0.2 %/yr(2sigma) occurs at 40 km and is well described in terms of a linear decline modulated by the 11-year solar variation. The minimum decline of -0.110.1% yr-1(2o) occurs at 25 km in midlatitudes, with remarkable symmetry between the Northern and Southern Hemispheres at 40 km altitude. Midlatitude upper-stratospheric zonal trends exhibit significant seasonal variation (+/- 30% in the Northern Hemisphere, +/- 40% in the Southern Hemisphere) with the most negative trends of -1.2%/yr occurring in the winter. Significant seasonal trends of -0.7 to -0.9%/yr occur at 40 km in the tropics between April and September. Subjecting the statistical models used to calculate the ozone trends to intercomparison tests on a variety of common data sets yields results that indicate the standard deviation between trends estimated by 10 different statistical models is less than 0.1%/yr in the annual-mean trend for SAGE data and less than 0.2%/yr in the most demanding conditions (seasons with irregular, sparse data) [World Meteorological Organization (WMO), 1998]. These consistent trend results between statistical models together with extensive consistency between the independent measurement-system trend observations by Dobson Umkehr, SAGE I and II, and SBUV and SBUV/2 provide a high degree of confidence in the accuracy of the declining ozone amounts reported here. Additional details of ozone trend results from 1978 to 1996 (2 years shorter than reported here) along with lower-stratospheric and tropospheric ozone trends, extensive intercomparisons to assess relative instrument drifts, and retrieval algorithm details are given by WMO [1998].

Newchurch, M. J.↗

DOE OSTI2020

Universal slow plasmons and giant field enhancement in atomically thin quasi-two-dimensional metals

Plasmons depend strongly on dimensionality: while plasmons in three-dimensional systems start with finite energy at wavevector q = 0, plasmons in traditional two-dimensional (2D) electron gas disperse as ω p ∼ q . However, besides graphene, plasmons in real, atomically thin quasi-2D materials were heretofore not well understood. Here we show that the plasmons in real quasi-2D metals are qualitatively different, being virtually dispersionless for wavevectors of typical experimental interest. This stems from a broken continuous translational symmetry which leads to interband screening; so, dispersionless plasmons are a universal intrinsic phenomenon in quasi-2D metals. Moreover, our ab initio calculations reveal that plasmons of monolayer metallic transition metal dichalcogenides are tunable, long lived, able to sustain field intensity enhancement exceeding 10 7 , and localizable in real space (within ~20 nm) with little spreading over practical measurement time. This opens the possibility of tracking plasmon wave packets in real time for novel imaging techniques in atomically thin materials.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Superconducting penetration depth through a Van Hove singularity: Sr 2 ⁢RuO 4 under uniaxial stress

A plethora of experiments in Sr 2 RuO 4 have reached conflicting conclusions about the symmetry of the superconducting gap. To probe the gap’s structure in k-space, we use strain to continuously tune the band structure through a Van Hove singularity (VHS) while imaging the superconductivity with scanning SQUID microscopy. We find that the superfluid density peaks at the VHS and that the temperature dependence of the penetration depth is T 2 -quadratic over the entire measured range of strain ε. These results are consistent with a gap structure that has vertical line nodes, experimentally confirming that non-local effects in the Meissner screening can lead to T 2 behavior and clarifying the nature of the low-energy excitations in Sr 2 RuO 4 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2020

Absolute atomic hydrogen density measurements in an atmospheric pressure plasma jet: generation, transport and recombination from the active discharge region to the effluent

Atomic hydrogen (H) generated by atmospheric pressure radio frequency (RF) plasma jet is investigated by two-photon absorption laser induced fluorescence in a He-H 2 mixture. The reported time and spatially resolved H density profiles enable a detailed analysis of the species generation, transport and decay along the axis of symmetry of the jet. Here, the H density distribution for a continuous RF plasma jet corresponds well with the outcome of a Pseudo-1D plug flow model. In addition, RF power modulation has a strong effect on the H density in the active discharge region but has a negligible effect on the H density in the far effluent.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2021

Controlling spin-orbit coupling strength of bulk transition metal dichalcogenide semiconductors

Transition metal dichalcogenide (TMD) semiconductors are attracting much attention in research regarding device physics based on their unique properties that can be utilized in spintronics and valleytronics. Although current studies concentrate on the monolayer form due to the explicitly broken inversion symmetry and the direct band gap, bulk materials also hold the capability of carrying spin and valley current. In this study, we report the methodology to continuously control the spin-orbit coupling (SOC) strength of bulk TMDs Mo 1-x W x Se 2 by changing the atomic ratio between Mo and W. The results show the size of band splitting at the K valley the measure of the coupling strength is linearly proportional to the atomic ratio of Mo and W. Here, our results thus demonstrate how to precisely tune the SOC coupling strength, and the collected information of which can serve as a reference for future applications of bulk TMDs.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2025

Proposal from the NA61/SHINE Collaboration for update of European Strategy for Particle Physics

Building on the current program's success and driven by new physics challenges, the NA61/SHINE Collaboration proposes to continue measuring hadron production properties in reactions induced by hadron and ion beams after CERN Long Shutdown 3. These measurements are of significant interest to the heavy-ion, cosmic-ray, and neutrino physics communities and will focus on: - Investigating hadron production in the light-ion systems to explore the diagram of high-energy nuclear collisions, and to obtain new insight into the unexpected violation of isospin (flavor) symmetry recently observed by the experiment; - Measuring charm-anticharm correlations to gain unique insights into the production locality of charm and anticharm quark pairs; - Examining strangeness and multi-strangeness production to improve our understanding of the early Universe's evolution and neutron star formation; - Measuring cross sections relevant for cosmic-ray measurements, significantly boosting searches for new physics in our Galaxy; - Conducting hadron production measurements with proton, pion, and kaon beams for neutrino physics, enhancing the precision of hadron production data needed for initial neutrino flux predictions in neutrino oscillation experiments; - Measuring hadron production processes relevant for understanding the flux of atmospheric neutrinos, as well as neutrinos and muons from spallation sources. To achieve these objectives, a detector upgrade and a beam upgrade are required, with data-taking planned for the period 2029-2032 and beyond.

Adhikary, H. [Jan Kochanowski U.] (ORCID:000000025↗

DOE OSTI2024

Designs from Local Random Quantum Circuits with SU ( d ) Symmetry

The generation of k -designs (pseudorandom distributions that emulate the Haar measure up to k moments) with local quantum circuit ensembles is a problem of fundamental importance in quantum information and physics. Despite the extensive understanding of this problem for ordinary random circuits, the crucial situations in which symmetries or conservation laws are in play are known to pose fundamental challenges and remain little understood. Here, we construct explicit local unitary ensembles that can achieve high-order unitary k -designs under transversal continuous symmetry, in the particularly important SU ( d ) case. Specifically, we define the convolutional quantum alternating (CQA) group generated by 4-local SU ( d ) -symmetric Hamiltonians as well as associated 4-local SU ( d ) -symmetric random unitary circuit ensembles and prove that they form and converge to SU ( d ) -symmetric k -designs, respectively, for all k < n ( n − 3 ) / 2 , with n being the number of qudits. A key technique that we employ to obtain the results is the Okounkov-Vershik approach to S n representation theory. To study the convergence time of the CQA ensemble, we develop a numerical method using the Young orthogonal form and the S n branching rule. We provide strong evidence for a subconstant spectral gap and certain convergence time scales of various important circuit architectures, which contrast with the symmetry-free case. We also provide comprehensive explanations of the difficulties and limitations in rigorously analyzing the convergence time using methods that have been effective for cases without symmetries, including Knabe’s local gap threshold and Nachtergaele’s martingale methods. This suggests that a novel approach is likely necessary for understanding the convergence time of SU ( d ) -symmetric local random circuits. Published by the American Physical Society 2024

Li, Zimu (ORCID:0000000314736492)↗