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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Diffusive excitonic bands from frustrated triangular sublattice in a singlet-ground-state system

Magnetic order in most materials occurs when magnetic ions with finite moments arrange in a particular pattern below the ordering temperature. Intriguingly, if the crystal electric field (CEF) effect results in a spin-singlet ground state, a magnetic order can still occur due to the exchange interactions between neighboring ions admixing the excited CEF levels. The magnetic excitations in such a state are spin excitons generally dispersionless in reciprocal space. Here we use neutron scattering to study stoichiometric Ni 2 Mo 3 O 8 , where Ni 2+ ions form a bipartite honeycomb lattice comprised of two triangular lattices, with ions subject to the tetrahedral and octahedral crystalline environment, respectively. We find that in both types of ions, the CEF excitations have nonmagnetic singlet ground states, yet the material has magnetic order. Furthermore, CEF spin excitons from the tetrahedral sites form a dispersive diffusive pattern around the Brillouin zone boundary, likely due to spin entanglement and geometric frustrations.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Scalable Circuits for Preparing Ground States on Digital Quantum Computers: The Schwinger Model Vacuum on 100 Qubits

The vacuum of the lattice Schwinger model is prepared on up to 100 qubits of IBM’s Eagle-processor quantum computers. A new algorithm to prepare the ground state of a gapped translationally invariant system on a quantum computer is presented, which we call “scalable circuits ADAPT-VQE” (SC-ADAPT-VQE). This algorithm uses the exponential decay of correlations between distant regions of the ground state, together with ADAPT-VQE, to construct quantum circuits for state preparation that can be scaled to arbitrarily large systems. These scalable circuits can be determined with use of classical computers, avoiding the challenging task of optimizing parameterized circuits on a quantum computer. SC-ADAPT-VQE is applied to the Schwinger model, and is shown to be systematically improvable, with an accuracy that converges exponentially with circuit depth. Both the structure of the circuits and the deviations of prepared wave functions are found to become independent of the number of spatial sites, L . This allows a controlled extrapolation of the circuits, determined with use of small or modest-sized systems, to arbitrarily large L . The circuits for the Schwinger model are determined on lattices up to L = 14 (28 qubits) with the Qiskit classical simulator, and are subsequently scaled up to prepare the L = 50 (100 qubits) vacuum on IBM’s 127-superconducting-qubit quantum computers ibm_brisbane and ibm_cusco. After introduction of an improved error-mitigation technique, which we call “operator decoherence renormalization”, the chiral condensate and charge-charge correlators obtained from the quantum computers are found to be in good agreement with classical matrix product state simulations. Published by the American Physical Society 2024

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Unraveling the magnetic ground state in the alkali-metal lanthanide oxide Na 2 ⁢Pr⁡O 3

Here, a comprehensive set of muon spin spectroscopy and neutron scattering measurements supported by ab initio and model Hamiltonian simulations have been used to investigate the magnetic ground state of Na 2 ⁢PrO 3 . μSR reveals a Néel antiferromagnetic order below T N ~ 4.9K, with a small static magnetic moment m static ≤ 0.22 μ B /Pr collinearly aligned along the c axis. Inelastic neutron measurements reveal the full spectrum of crystal field excitations and confirm that the Pr 4+ ground-state wave function deviates significantly from the Γ 7 limit that is relevant to the Kitaev model. Single- and two-magnon excitations are observed in the ordered state below T N =4.6K and are well described by nonlinear spin wave theory from the Néel state using a magnetic Hamiltonian with Heisenberg exchange J=1 meV and symmetric anisotropic exchange Γ/J=0.1, corresponding to an XY model. Intense two magnon excitations are accounted for by g-factor anisotropy g z /g ± = 1.29. A fluctuating moment δm 2 = 0.57 ⁢(22) ⁢μ$^2_B$/Pr extracted from the energy and momentum integrated inelastic neutron signal is reduced from expectations for a local J = 1/2 moment with average g factor g avg ≈ 1.1. Together, the results demonstrate that the small moment in Na 2 ⁢PrO 3 arises from crystal field and covalency effects and the material does not exhibit significant quantum fluctuations.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Magnetic ground state of La 2 LiMoO 6 : A comparison with other Mo 5+ ( S=1/2 ) double perovskites

La 2 LiMoO 6 is a double perovskite (DP) with P2 1 /n symmetry based on the Mo5+ ion, 4d1, t2g1, S=1/2. It is isostructural with Sr 2 YMoO 6 , the magnetic ground state of which is apparently a very unusual collective spin singlet or valence-bond glass state as is the case for cubic (Fm-3m) Ba 2 YMoO 6 . Initial studies of La 2 LiMoO 6 suggested a different ground state from the other DPs but no clear conclusions could be drawn. A more detailed study is presented here including magnetic susceptibility, heat capacity, and elastic neutron-scattering results. This DP is now well characterized as an antiferromagnet, T N =18K, via observation of magnetic Bragg peaks in neutron scattering and an anomaly in the magnetic heat capacity. The ordering wave vector is k=( 1/21/2 0), consistent with a type I face-centered-cubic magnetic structure, and the ordered moment on Mo 5+ is 0.32(11)μ B , much reduced from the spin-only value of 1μ B . The index, f=|v c |/T N ~3, indicates a low level of frustration. The heat-capacity data above T N can be interpreted in terms of a one-dimensional spin-correlation model, as can the low-temperature data which follow a T 1 power law. This is consistent with an earlier suggestion. The difference with isostructural Sr 2 YMoO 6 is attributed to differences in the local distortion of the Mo–O octahedron and the resulting orbital ordering.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Lifetime measurements probing collectivity in the ground-state band of 32 Mg

The signatures of inversion between normal and intruder configurations of particle-hole excitations across the N = 20 shell gap in the neutron-rich isotope 32 Mg have long been of keen interest. Electromagnetic transition rates in the ground-state band are key quantities that provide insights into collective properties associated with the contributions of the 2p2h and 4p4h intruder configurations. The combination of TRIPLEX, GRETINA, and the S800 spectrograph enables model-independent lifetime measurements to determine electromagnetic transition rates in rare isotopes. The reduced E2 transition rates in 32 Mg between the 2$^{+}_{1}$ and 0$^{+}_{1}$ states and between the 4$^{+}_{1}$ and 2$^{+}_{1}$ states have been measured, the latter representing the first experimental B(E2) value for this transition. Here, the B(E2) strengths indicate large collectivity and strong contributions from the 2p2h and 4p4h intruder configurations that may change with spin in the ground-state band of 32 Mg.

20 ≤ A ≤ 38↗
DOE OSTI2023

Evaluating the evidence for exponential quantum advantage in ground-state quantum chemistry

Due to intense interest in the potential applications of quantum computing, it is critical to understand the basis for potential exponential quantum advantage in quantum chemistry. Here we gather the evidence for this case in the most common task in quantum chemistry, namely, ground-state energy estimation, for generic chemical problems where heuristic quantum state preparation might be assumed to be efficient. The availability of exponential quantum advantage then centers on whether features of the physical problem that enable efficient heuristic quantum state preparation also enable efficient solution by classical heuristics. Through numerical studies of quantum state preparation and empirical complexity analysis (including the error scaling) of classical heuristics, in both ab initio and model Hamiltonian settings, we conclude that evidence for such an exponential advantage across chemical space has yet to be found. While quantum computers may still prove useful for ground-state quantum chemistry through polynomial speedups, it may be prudent to assume exponential speedups are not generically available for this problem.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

β - p and β - α decay of the 11 Be neutron halo ground state

Beta-delayed proton emission from the neutron halo ground state of 11 Be raised much attention due to the unusually high decay rate. It was argued that this may be due to the existence of a resonance just above the proton decay threshold. In this letter, we use the lenses of real-energy continuum shell model to describe several observables including the Gamow–Teller rates for the β - -delayed α and proton decays, and argue that, within our model, the large β - p branching ratio cannot be reconciled with other data.

11Be↗
DOE OSTI2020

On the origin of ground-state vacuum-field catalysis: Equilibrium consideration

Recent experiments suggest that vibrational strong coupling (VSC) may significantly modify ground-state chemical reactions and their rates even without external pumping. The intrinsic mechanism of this “vacuum-field catalysis” remains largely unclear. Generally, modifications of thermal reactions in the ground electronic states can be caused by equilibrium or non-equilibrium effects. The former are associated with modifications of the reactant equilibrium distribution as expressed by the transition state theory of chemical reaction rates, while the latter stem from the dynamics of reaching and leaving transition state configurations. In this work, we examine how VSC can affect chemical reactions rates in a cavity environment according to transition state theory. Our approach is to examine the effect of coupling to cavity mode(s) on the potential of mean force (PMF) associated with the reaction coordinate. Within the context of classical nuclei and classical photons and also assuming no charge overlap between molecules, we find that while the PMF can be affected by the cavity environment, this effect is negligible for the usual micron-length cavities used to examine VSC situations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Large-gap insulating dimer ground state in monolayer IrTe2

Abstract Monolayers of two-dimensional van der Waals materials exhibit novel electronic phases distinct from their bulk due to the symmetry breaking and reduced screening in the absence of the interlayer coupling. In this work, we combine angle-resolved photoemission spectroscopy and scanning tunneling microscopy/spectroscopy to demonstrate the emergence of a unique insulating 2 × 1 dimer ground state in monolayer 1 T -IrTe 2 that has a large band gap in contrast to the metallic bilayer-to-bulk forms of this material. First-principles calculations reveal that phonon and charge instabilities as well as local bond formation collectively enhance and stabilize a charge-ordered ground state. Our findings provide important insights into the subtle balance of interactions having similar energy scales that occurs in the absence of strong interlayer coupling, which offers new opportunities to engineer the properties of 2D monolayers.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Nuclear activation analysis of zirconium-90 isomeric and ground-state reactions at the OMEGA Laser Facility

Nuclear activation is a well-established technique for inferring neutron yields in laser direct-drive deuterium–tritium (DT) and deuterium–deuterium (D 2 ) implosions at the OMEGA Laser Facility. Zirconium has long been considered an excellent candidate for measuring DT neutron fusion yields by observing decays of the 90 Zr(n,2n) 89 Zr ground-state reaction. As it has a higher energy threshold than present activation detectors utilizing copper, zirconium provides a means to infer primary neutron yields that are less susceptible to being skewed due to neutron scattering within the experimental environment. However, with a 78.41-h half-life, it is not operationally practical to utilize this reaction for OMEGA experiments, which have a 1-h shot cycle. Zirconium’s 90 Zr(n,2n) 89 mZr reaction presents itself as a viable candidate to infer neutron yields within a shot cycle, given its half-life of 4.16 min. Here, we present an overview of the approach and methodology, utilizing first principles techniques, to infer the primary neutron yields from OMEGA DT fusion experiments by using both the isomeric and the ground-state reaction. Yields inferred from both reactions are compared, which are in good agreement between the two.

Activation analysis↗
DOE OSTI2026

Four ppm measurement of the antihydrogen ground-state hyperfine splitting

The hydrogen atom is a touchstone for the foundations, evolution and frontiers of quantum theory. Key spectral lines of this atom have been determined to remarkable precision. Our research focuses on the study of antihydrogen, the antimatter counterpart of hydrogen. We test fundamental symmetries of nature (such as simultaneous charge conjugation, parity inversion, and time reversal or CPT symmetry) through precision comparisons of these atomic systems. Recent 1S–2S spectroscopic measurements on trapped antihydrogen have achieved relative precisions of parts per trillion. However, the ground-state hyperfine splitting, which is sensitive to the internal structure of the antiproton, has only been measured to 400 parts per million (ppm). Here we report a 4 ppm measurement of the antihydrogen ground-state hyperfine splitting energy a 1S , advancing the state-of-the-art precision by two orders of magnitude. From microwave spectroscopy experiments with roughly 24,000 anti-atoms, we determine ${a}_{1{\rm{S}}}/h=\mathrm{1,420,404.8}\pm 1.1(\mathrm{stat.})\pm 5.6\,(\mathrm{sys.})\,\text{kHz}$ in a 1-T magnetic field, consistent with expectations for hydrogen. At this level, our measurement is sensitive to the internal structure of the antiproton, which contributes at about 40 ppm and is approaching the limit of existing theoretical analyses. The gains we report are the product of marked advances in magnetic trap field control, stabilization and characterization; anti-atom spin-state manipulation; and improved antihydrogen accumulation rate.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2024

Circumventing data imbalance in magnetic ground state data for magnetic moment predictions

Abstract Magnetic materials play a crucial role in the transition to more sustainable forms of energy and electric vehicles. There is an anticipated shortage in magnetic materials in the future, and as a result there is an urgent need to discover and design new magnetic materials. Computational magnetic material design using density functional theory is daunting because of the challenge in identifying magnetic ground states from a combinatorially large set of possibilities. Machine learning offers a path forward by enabling efficient surrogate models that can more readily enumerate these states, but there is a dearth of training data available, and what is available tends to be imbalanced with too much non-magnetic data. In this work we show that the discrete and previously tackled data imbalance that exists at the level of the magnetic ordering leads to an imbalanced continuous distribution with many zeros when the data is unraveled at the atomic magnetic moment level, which subsequently leads to models with low accuracy for magnetic properties. We mitigate this by using a two-part model framework. Our scheme is able to classify atoms into magnetic and non-magnetic with an F1 score and Matthew’s correlation coefficient (MCC) of ~91% and then to provide an implicit embedding representation that maps directly onto the magnitude of the magnetic moment with a mean absolute error of 0.1 μ B . Beyond screening for new magnetic materials, we demonstrate an additional practical use case of our scheme: the provision of good initial guesses for magnetic moments in first-principles electronic relaxations. Such initialization is shown to lead to faster convergence to configurations that lie closer to the ground state.

Computer Science↗
DOE OSTI2025

Valence 1⁢𝑠−0⁢𝑑 proton vacancy of the 32 Si ground state

The 32 Si( 3 He,d) 33 P reaction was studied in inverse kinematics at 6.3 MeV/u. States in 33 P corresponding to the proton 1s-0d single-particle orbitals were identified up to ≈ 4.5 MeV in excitation energy. The ( 3 He,d) spectroscopic factors were determined from distorted-wave Born approximation calculations. When combined with complementary neutron-adding data, the 1s-0d proton vacancies in the 32 Si ground state were extracted. In conjunction with a reanalysis of data from previous single-particle measurements, the trends in proton and neutron vacancy were explored across the 28,30,32,34 Si isotopes. Both proton and neutron vacancy data show gradual changes in their occupancies. The proton 1s 1/2 orbitals in 32 Si and 34 Si are both consistent with being empty. In conclusion, the ground-state nucleon distributions are described by shell-model calculations constrained to the 1s-0d model space.

Watwood, N. [Argonne National Laboratory (ANL), Ar↗
DOE OSTI2025

Noncollinear ground states of solids with a source-free exchange correlation functional

In this paper, we expand upon the source-free (SF) exchange correlation (XC) functional developed by Sangeeta Sharma and coworkers to plane-wave density functional theory (DFT) based on the projector augmented wave (PAW) method. This constraint is implemented by the current authors within the VASP source code, using a fast Poisson solver that capitalizes on the parallel three-dimensional fast Fourier transforms (FFTs) implemented in VASP. Using this modified XC functional, we explore the improved convergence behavior that results from applying this constraint to the GGA-PBE+U+J functional. In the process, we compare the noncollinear magnetic ground state computed by each functional and their SF counterpart for a select number of magnetic materials in order to provide a metric for comparing with experimentally determined magnetic orderings. We observe significantly improved agreement with experimentally measured magnetic ground-state structures after applying the source-free constraint. Furthermore, we explore the importance of considering probability current densities in spin-polarized systems, even under no applied field. We analyze the XC torque as well, in order to provide theoretical and computational analyses of the net XC magnetic torque induced by the source-free constraint. Along these lines, we highlight the importance of properly considering the real-space integral of the source-free local magnetic XC field. Our analyses on probability currents, net torque, and constant terms draw additional links to the rich body of previous research on spin-current density functional theory (SCDFT), and pave the way for future extensions and corrections to the SF corrected XC functional.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Metal Ion Control of Photoinduced Electron Spin Polarization in Electronic Ground States

The sign and intensity of photoinduced electron spin polarization (ESP) in the electronic ground doublet states ( 2 S o /D o ) of chromophore-radical complexes can be controlled by changing the nature of the metal ion. The complexes consist of an organic radical (nitronylnitroxide, NN) covalently attached to a donor acceptor chromophore via a meta-phenylene bridge, (bpy)M(CAT-m-Ph-NN) (1) (bpy = 4,4’-di-tert-butyl-2,2’-bipyridine, M = Pd II (1-Pd) or Pt II (1-Pt), CAT = 3-tert-butylcatecholate, m-Ph = meta-phenylene). In both complexes, photoexcitation with visible light pro-duces an initial exchange-coupled, 3-spin (bpy •- , CAT +• = semiquinone (SQ) and NN • ), charge-separated doublet 2 S 1 (S = chromophore excited spin singlet configuration) excited state that rapidly decays to the ground state via a 2 T 1 (T = chromophore excited spin triplet configuration) state. This process is not expected to be spin selective and only very weak emissive ESP is found for 1-Pd. In contrast, strong absorptive ESP is generated in 1-Pt. Furthermore, it is postulated that zero-field splitting induced transitions between the chromophoric 2 T 1 and 4 T 1 states (1-Pd and 1-Pt) and spin-orbit induced transitions between 2 T 1 and NN-based quartet states (1-Pt) ac-count for the differences in polarization.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Evidence for ground-state electron capture of K 40

Potassium-40 is a widespread, naturally occurring isotope whose radioactivity impacts estimated geological ages spanning billions of years, nuclear structure theory, and subatomic rare-event searches—including those for dark matter and neutrinoless double-beta decay. The decays of this long-lived isotope must be precisely known for its use as a geochronometer, and to account for its presence in low-background experiments. There are several known decay modes for potassium-40, but a predicted electron-capture decay directly to the ground state of argon-40 has never been observed. The existence of this decay mode impacts several fields, while theoretical predictions span an order of magnitude. Here we report on the first, successful observation of this rare decay mode, obtained by the KDK (potassium decay) Collaboration using a novel combination of a low-threshold x-ray detector surrounded by a tonne-scale, high-efficiency γ -ray tagger at Oak Ridge National Laboratory. A blinded analysis reveals a distinctly nonzero ratio of intensities of ground-state electron-captures ( I EC 0 ) over excited-state ones ( I EC * ) of I EC 0 / I EC * = 0.0095 ± stat 0.0022 ± sys 0.0010 (68% CL), with the null hypothesis rejected at 4 σ [Stukel et al. , Phys. Rev. Lett. 131 , 052503 (2023) ]. In terms of branching ratio, this unambiguous signal yields I EC 0 = 0.098 % ± stat 0.023 % ± sys 0.010 % , roughly half of the commonly used prediction. This first observation of a third-forbidden unique electron capture improves our understanding of low-energy backgrounds in dark-matter searches and has implications for nuclear-structure calculations. For example, a shell-model based theoretical estimate for the neutrinoless double-beta decay half-life of calcium-48 is increased by a factor of 7 - 2 + 3 . Our nonzero measurement shifts geochronological ages by up to a percent; implications are illustrated for Earth and solar system chronologies.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

DOUBLY-STRANGE BARYON SPECTROSCOPY WITH THE GLUEX EXPERIMENT: GROUND STATE ¿(1320) PHOTOPRODUCTION CROSS SECTION AND PROPERTIES

In the light-quark sector, traditional quark models and, more recently, lattice QCD calculations have predicted many more baryon states than have been experimentally observed. The hyperons, baryons with strange-quark content, in particular abundantly lack these observed states, and past observations are statistically limited. For multi-strange hyperons the matter is much worse and the production mechanisms of these states in photoproduction are very poorly understood. By capitalizing on the narrow peaks, as compared to the broad and overlapping N* and ¿* states, characteristic of the lowest lying ¿ resonances, the systematic aspects of the spectrum can be analyzed. In addition, we can measure experimental observables such as the production cross section to study the production mechanisms of the ¿ resonances. By accumulating various experimental observables, this goal could be accomplished through Partial Wave Analysis (PWA). The main body of work presented in this dissertation is the physics analysis and systematic study of the production cross section for the doubly strange octet ground state baryon (¿(1320)) in the exclusive t-channel photoproduction reaction ¿p ¿ K+Y* ¿ K+(K+¿-)Y* where ¿- ¿ ¿p- and ¿ ¿ pp-. The spin quantum number of ¿(1320) is also extracted and discussed. A preliminary result to extract the mass of ¿(1320) is also explored as a result of the statistical limitations of current measurements. Furthermore, the spectrum of the excited ¿* baryons are explored and discussed in the ¿*- ¿ K-¿ decay channel. The studies on the ground state and excited ¿ baryon are performed using the GlueX Phase-I (GlueX-I) data set. We have extracted differential cross sections from seven beam photon energy bins for E¿ ¿ [6.4,11.4] GeV1 and for -t < 2.4 GeV2 in the production of K+Y*. 1Natural units (c = 1) are used for the entire body of work.

Hernandez, Jesse [Florida State Univ., Tallahassee↗
DOE OSTI2024

β -delayed neutron spectroscopy of Co 70 , 72 ground-state and isomeric-state decays

Here, the β-decaying states of 70,72 Co were studied at the National Superconducting Cyclotron Laboratory using the VANDLE neutron time-of-flight array. The (6 - ,7 - )⁢β-decaying state in 70 Co is near-spherical with a lifetime of 113 ± 7 ms, and the low-spin (1 + ,2 + )⁢β-decaying state is postulated to be the prolate deformed ground state with a lifetime of 508 ± 7 ms. Both decay predominantly to the bound states of 70 Ni. For the first time neutron-emissions from neutron unbound states from both the (6 - ,7 - ) and (1 + ,2 + )⁢β decays were measured. Even with the low statistics data, we were able to disentangle the neutron emission from both decays, which enabled a determination of β-decay strength above the neutron separation energy of 70 Ni. Neutron emission probabilities were measured to be 7.1 ± 1.5% and 9.4 ± 1.7%, respectively, for the (6 - ,7 - ) and (1 + ,2 + ) decays. The decay pattern of the 70 Co is driven by neutron f 5/2 to proton f 7/2 Gamow-Teller transformation. The observed population of neutron unbound states is attributed to the conversion of p 1/2 and p 3/2 neutrons to p 3/2 and p 1/2 protons excited across the Z = 28 closed shell.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗