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DOE OSTI2025

Direct local parametrization of nuclear state densities using the back-shifted Bethe formula

Level densities are often parametrized using the back-shifted Bethe formula (BBF) for nuclei that possess experimental data for s-wave neutron resonance average spacings and a complete discrete level sequence at low excitation energies. However, these parametrizations require the additional modeling of the dependence of the spin-cutoff parameter on excitation energy. Here, in this work, we avoid the need to model the spin distribution of level densities by using the experimental data to parametrize directly the state densities, for which the BBF does not depend on the spin-cutoff parameter. This approach allows for a local parameterization of state densities that is independent of the spin-cutoff parameter. We provide these parameters in a tabulated form for applications in nuclear reaction calculations and for testing microscopic approaches to state densities.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2022

Distinguishing finite-momentum superconducting pairing states with two-electron photoemission spectroscopy

Here, we show theoretically that double photoemission (2e-ARPES) may be used to identify the pairing state in superconductors in which the Cooper pairs have a nonzero center-of-mass momentum, q cm . We theoretically evaluate the 2e-ARPES counting rate P (2) for the cases of a d x 2 -y 2 -wave superconductor, a pair-density-wave (PDW) phase, and a Fulde-Ferrel-Larkin-Ovchinnikov (FFLO) phase. We show that P (2) provides direct insight into the center-of-mass momentum and spin state of the superconducting condensate, and thus can distinguish between these three different superconducting pairing states. In addition, P (2) can be used to map out the momentum dependence of the superconducting order parameter. Our results identify 2e-ARPES as an ideal tool for identifying and probing q cm ≠ 0 superconducting pairing states in superconductors.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2024

Momentum-exchange interactions in a Bragg atom interferometer suppress Doppler dephasing

Large ensembles of laser-cooled atoms interacting through infinite-range photon-mediated interactions are powerful platforms for quantum simulation and sensing. Here we realize momentum-exchange interactions in which pairs of atoms exchange their momentum states by collective emission and absorption of photons from a common cavity mode, a process equivalent to a spin-exchange or XX collective Heisenberg interaction. The momentum-exchange interaction leads to an observed all-to-all Ising-like interaction in a matter-wave interferometer. A many-body energy gap also emerges, effectively binding interferometer matter-wave packets together to suppress Doppler dephasing in analogy to Mössbauer spectroscopy. The tunable momentum-exchange interaction expands the capabilities of quantum interaction–enhanced matter-wave interferometry and may enable the realization of exotic behaviors, including simulations of superconductors and dynamical gauge fields.

Science & Technology - Other Topics↗

DOE OSTI2022

Testing for pair density wave order in La 1.875 Ba 0.125 CuO 4

We report charge order is commonly believed to compete with superconducting order. An intertwined form of a superconducting wave function, known as pair density wave (PDW) order, has been proposed; however, direct evidence, theoretical or experimental, that it forms the ground state of any cuprate superconductor is lacking. As a test case, we consider La 2-x Ba x CuO 4 with x = 1/8, where charge and spin stripe orders within the CuO 2 planes compete with three-dimensional superconducting order. We report measurements of the superconducting critical current perpendicular to the planes in the presence of an in-plane magnetic field. The variation of the critical current with orientation of the field is inconsistent with a theoretical prediction specific to the PDW model. It appears, instead, that the orientation dependence of the critical-current density might be determined by a minority phase of d-wave superconductivity that is present as a consequence of doped-charge inhomogeneity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2024

Quantifying magnetic field driven lattice distortions in kagome metals at the femto-scale using scanning tunneling microscopy

A wide array of unusual phenomena has recently been uncovered in kagome solids. The charge density wave (CDW) state in the kagome superconductor AV 3 Sb 5 , in particular, intrigued the community; the CDW phase appears to break the time-reversal symmetry despite the absence of spin magnetism, which has been tied to exotic orbital loop currents possibly intertwined with magnetic field tunable crystal distortions. To test this connection, precise determination of the lattice response to an applied magnetic field is crucial but can be challenging at the atomic scale. We establish a scanning tunneling microscopy (STM) based method to study the evolution of the AV 3 Sb 5 atomic structure as a function of magnetic field. The method substantially reduces the errors of typical STM measurements, which are at the order of 1% when measuring an in-plane lattice constant change. Here, we find that the out-of-plane lattice constant of AV 3 Sb 5 remains unchanged (within 10 —6 ) by the application of both in-plane and out-of-plane magnetic fields. We also reveal that the in-plane lattice response to magnetic field is at most at the order of 0.05%. Our experiments provide further constraints on time-reversal symmetry breaking in kagome metals and establish a tool for higher-resolution extraction of the field-lattice coupling at the nanoscale applicable to other quantum materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2022

Magnetoelastic resonance as a probe for exchange springs at antiferromagnet-ferromagnet interfaces

In prototype ferromagnet-antiferromagnet interfaces we demonstrate that surface acoustic waves can be used to identify complex magnetic phases arising upon evolution of exchange springs in an applied field. Applying sub-GHz surface acoustic waves to study the domain structure of the ferromagnetic layer in exchange-biased bilayers of Ir 20 Mn 80 -Co 60 Fe 20 B 20 , we are able to associate the magnetoelastic resonance with the presence of the exchange spin-spirals in both the ferromagnetic and antiferromagnetic layer. Our findings offer a complementary, integrative insight into emergent magnetic materials for applications of noncollinear spin textures in view of low-energy-consumption spintronic devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2021

Algorithm advances and applications of time‐dependent first‐principles simulations for ultrafast dynamics

Abstract Far from equilibrium phenomenon is a central theme of contemporary material research. Such phenomenon can exhibit itself in atomic structure and dynamics, but very often it also happens as non‐equilibrium phenomenon in the electronic structure. In ab initio material simulation, density functional theory (DFT) has played an essential role in studying electronic ground state problems. For excited states, besides many‐body perturbation theory, another powerful tool is the time dependent DFT (TDDFT) method. In particular, the real‐time TDDFT (rt‐TDDFT) method can be used to simulate many non‐equilibrium phenomena directly. Here we introduce our works on some algorithm advances based on our recently rt‐TDDFT method. This method uses the plane‐wave basis set, and significantly accelerates its efficiency by increasing the time step from 0.1–1 as in traditional methods to 0.2–0.5 fs. The noncollinear magnetic moments and spin–orbit coupling have also been included in our rt‐TDDFT method. Furthermore, a Boltzmann‐TDDFT algorithm has been developed to solve the hot carrier overheating problem in Ehrenfest dynamics, and a natural orbital branching algorithm has been developed to overcome the mean‐field approximation in Ehrenfest dynamics nuclear trajectory, thus allows stochastic multiple paths in chemical reactions. Utilizing these methods, we have studied the photoinduced ultrafast demagnetization, ultrafast phase transition, energy transfer between plasmon and hot carriers, as well as the high‐energy ion implantation and low‐energy atomic diffusion in semiconductors. We believe the tools as the ones introduced here can enable us to study a wide range of phenomena which are of great interest in modern day material research. This article is categorized under: Structure and Mechanism > Computational Materials Science Electronic Structure Theory > Ab Initio Electronic Structure Methods Electronic Structure Theory > Density Functional Theory

Liu, Wen‐Hao↗

DOE OSTI2023

Spin-dependent interactions and heavy-quark transport in the quark-gluon plasma

We extend a previously constructed T-matrix approach to the quark-gluon plasma (QGP) to include the effects of spin-dependent interactions between partons. Following earlier work within the relativistic quark model, the spin-dependent interactions figure as relativistic corrections to the Cornell potential. When applied to the vacuum spectroscopy of quarkonia, in particular their mass splittings in S- and P-wave states, the issue of the Lorentz structure of the confining potential arises. We confirm that a significant admixture of a vector interaction (to the previously assumed scalar interaction) improves the description of the experimental mass splittings. The temperature corrections to the in-medium potential are constrained by results from thermal lattice-QCD for the equation of state (EoS) and heavy-quark (HQ) free energy in a self-consistent set-up for heavy- and light-parton spectral functions in the QGP. We then deploy the refined in-medium heavy-light T-matrix to compute the charm-quark transport coefficients in the QGP. The vector component of the confining potential, through its relativistic corrections, enhances the friction coefficient for charm quarks in the QGP over previous calculations by tens of percent at low momenta and temperatures, and more at higher momenta. Our results are promising for improving the current phenomenology of open heavy-flavor observables at Relativistic Heavy Ion Collider (RHIC) and the Large Hadron Collider (LHC).

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2020

A Physical Model for Understanding the Activation of MoS 2 Basal-plane Sulfur Atoms for the Hydrogen Evolution Reaction

All the DFT calculations are done with the Vienna Ab Initio Simulation Package (VASP) using the projector augmented wave method. The Bayesian error estimation exchange-correlation functionals (BEEF) with van der Waals interactions are employed. A plane-wave cutoff energy of 400 eV is used together with PAW-PBE potentials where semi core p states are treated as valence. All the calculations allow for spin-polarization. The structures are relaxed until the force is converged to < 0.01 eV/Å. The lattice parameter of MoS 2 unit cell, optimized with this functional, is 3.19 Å. A (4×4) supercell is used to model all the transition metal doped MoS 2 systems studied here, including those with S vacancies. For calculations in the initial dopant structure exploration, the Brillouin zone is sampled with a 3x3x1 Monkhorst-Pack k-point mesh. A 6×6×1 Monkhorst-Pack k-point mesh is used for the H binding energy and density of states calculations. In all calculations, the vacuum layer is set as 15 Å to eliminate periodic interaction perpendicular to the basal plane.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2020

GW190814: Gravitational Waves from the Coalescence of a 23 Solar Mass Black Hole with a 2.6 Solar Mass Compact Object

We report the observation of a compact binary coalescence involving a 22.2-24.3 M ⊙ black hole and a compact object with a mass of 2.50-2.67 M ⊙ (all measurements quoted at the 90% credible level). The gravitational-wave signal, GW190814, was observed during LIGO's and Virgo's third observing run on 2019 August 14 at 21:10:39 UTC and has a signal-to-noise ratio of 25 in the three-detector network. The source was localized to 18.5 deg 2 at a distance of 241 +41-41 Mpc; no electromagnetic counterpart has been confirmed to date. The source has the most unequal mass ratio yet measured with gravitational waves , 0.112+0.0090.008, , and its secondary component is either the lightest black hole or the heaviest neutron star ever discovered in a double compact-object system. The dimensionless spin of the primary black hole is tightly constrained to ≤0.07. Tests of general relativity reveal no measurable deviations from the theory, and its prediction of higher-multipole emission is confirmed at high confidence. We estimate a merger rate density of 1-23 Gpc -3 yr -1 for the new class of binary coalescence sources that GW190814 represents. Astrophysical models predict that binaries with mass ratios similar to this event can form through several channels, but are unlikely to have formed in globular clusters. However, the combination of mass ratio, component masses, and the inferred merger rate for this event challenges all current models of the formation and mass distribution of compact-object binaries.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2023

Analysis of Unpolarised p+p¿ Photoproduction with the GlueX Experiment

This thesis presents measurements of spin-density matrix elements in unpolarised p+p? photoproduction on a proton target. The dominant resonance contribution to the dipion system is the r(770) meson. Due to the large production cross section for this resonance, a valid comparison can be made between the obtained final results and r(770) spin-density matrix elements measured previously with other experiments. The measurement was performed over the 3:0 ? 11:6 GeV beam energy regime, which is a more extensive energy range than has ever been studied previously for the r(770). Results were obtained by analysing data from the GlueX experiment based at Jefferson Lab. Extended maximum likelihood fits were applied to extract three spin-density matrix elements using Markov chain Monte Carlo based parameter estimations. This was performed using various binning configurations to probe the energy, mass, and four-momentum transfer dependence of the determined physics observables. Spin-density matrix elements are shown to be consistent with the model of s-channel helicity conservation at low ?t. The effects of pomeron and f2 exchanges are clearly visible in the energy dependence of the measured observables. These observations provide valuable insights into the relative strengths of both processes as a function of the photon energy, and may enable theorists to disentangle the f2=P coupling ratio. Spin-density matrix elements are seen to be highly dependent on the reconstructed resonance mass. This observation is likely to be a result of non-resonant S-wave background processes, and emphasises the need for a more detailed model of the p+p? angular distribution that considers all of the competing angular momentum components that contribute to the measured final state. The statistical precision of measurements performed for this thesis surpass what was achievable in previous studies of the r(770) by several orders of magnitude. Studies of the energy and four-momentum transfer dependence, and insights into the effects of non r(770) background contributions provide valuable input for production models. This will help inform the choice of wave-sets used for partial wave analyses, supporting GlueX in its search for exotic hybrid meson states.

Fitches, James↗

DOE OSTI2026

Identification of In Situ Generated High-Spin Fe(II)-N 4 Active Sites for Acidic Oxygen Reduction Reaction via Operando 57 Fe Mössbauer Spectroscopy

Iron-nitrogen-carbon (FeNC) catalysts are considered among the most promising alternative to Pt catalysts in acidic oxygen reduction reaction (ORR), yet the geometric and electronic structures of the true active site under reaction conditions have not been clearly elucidated. Herein, we synthesized a representative FeNC catalyst by pyrolyzing Fe 3+ absorbed on ZIF-8-derived N-doped carbon at a mild temperature under the H 2 /Ar atmosphere, where a formation mechanism of FeN 4 sites through a Zn-mediated Fe nanoparticle atomization process was proposed. The resulting FeNC-750 catalyst shows high acidic ORR activity with a half-wave potential of 0.838 V and a peak power density of 1 W cm -2 in proton-exchange membrane fuel cell (PEMFC). By using operando 57 Fe Mössbauer spectroscopy on FeNC-750, it was revealed that the pyrrolic N-coordinated high-spin Fe 2+ N 4 sites, which are in situ generated from high-spin Fe 3+ N 4 during ORR, are identified as catalytic active states. Density functional theory calculations further verified that, compared to the pyridinic N-coordinated low-spin Fe 2+ N 4 , the pyrrolic N-coordinated high-spin Fe 2+ exhibits optimized adsorption energy for reaction intermediates, thereby lowering the energy barrier of the rate-determining step (RDS) and facilitating OH* desorption. In conclusion, this work provides both experimental and theoretical evidence of the true active site in the FeNC during acidic ORR, offering significant insights for the rational design of high-performance materials for acidic fuel cells.

FeNC catalyst↗

DOE OSTI2021

EPR of Photoexcited Triplet-State Acceptor Porphyrins

The photoexcited triplet states of porphyrin architectures are of significant interest in a wide range of fields including molecular wires, nonlinear optics, and molecular spintronics. Electron paramagnetic resonance (EPR) is a key spectroscopic tool in the characterization of these transient paramagnetic states singularly well suited to quantify spin delocalization. Previous work proposed a means of extracting the absolute signs of the zero-field splitting (ZFS) parameters, D and E, and triplet sublevel populations by transient continuous wave, hyperfine measurements, and magnetophotoselection. Here, we present challenges of this methodology for a series of mesoperfluoroalkyl-substituted zinc porphyrin monomers with orthorhombic symmetries, where interpretation of experimental data must proceed with caution and the validity of the assumptions used in the analysis must be scrutinized. The EPR data are discussed alongside quantum chemical calculations, employing both DFT and CASSCF methodologies. Despite some success of the latter in quantifying the magnitude of the ZFS interaction, the results clearly provide motivation to develop improved methods for ZFS calculations of highly delocalized organic triplet states.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Interpretations of ground-state symmetry breaking and strong correlation in wavefunction and density functional theories

Significance The ground state of a quantum mechanical system is the lowest-energy eigenstate of the Hamiltonian. In isolation, it persists unchanged forever, with symmetries dictated by those of the Hamiltonian. But near-eigenstates of broken symmetry can persist for long times, even on the scale of human measurement. The appearance of broken symmetries of the electron density or spin density in a density functional calculation can reveal strong correlations among the electrons that are present in a symmetry-unbroken wavefunction. Symmetry breaking can arise when a wave-like fluctuation drops to zero frequency. The presented examples are the stretched hydrogen molecule, antiferromagnetism in solids, and the static charge-density wave in a low-density jellium, which is shown quantitatively to be a zero-frequency plasma wave.

42 ENGINEERING↗

DOE OSTI2025

Bridging hadronic and vacuum structure by heavy quarkonia

We discuss the central and, mostly, spin-dependent potentials in heavy quarkonia $\overline{b}$$b$,$\overline{c}$$c$, with two goals in mind. The first is phenomenological: using the splitting between the 1S and 2S pairs, as well as the 1P and 2P quartet masses, we obtain pertinent matrix elements of all these potentials. The second is theoretical: using standard wave functions, we compute these matrix elements, quantifying the perturbative, nonperturbative and “string” contributions. The model for nonperturbative effects is a “dense instanton liquid model,” in which the QCD vacuum is made mostly of (strongly color correlated) instanton-anti-instanton pairs or “molecules.” Their contributions are calculated via standard Wilson lines, with or without extra powers of gauge fields. We find a reasonable description of all central, spin-spin, and spin-orbit forces at distances 𝑟 = 0–0.7 fm, relevant for $\overline{b}$$b$ and $\overline{c}$$c$ quarkonia.

Bound states↗

DOE OSTI2025

Collinear Three-Photon Excitation of a Strongly Forbidden Optical Clock Transition

The 1 𝑆 0 − 3 𝑃 0 clock transition in strontium serves as the foundation for the world’s best atomic clocks and for gravitational wave detector concepts in clock atom interferometry. This transition is weakly allowed in the fermionic isotope 87 Sr but strongly forbidden in bosonic isotopes. Here, we demonstrate coherent excitation of the clock transition in bosonic 88 Sr using a novel collinear three-photon process in a weak magnetic field. We observe Rabi oscillations with frequencies of up to 50 kHz using W/cm 2 laser intensities and Gauss-level magnetic field amplitudes. The absence of nuclear spin in bosonic isotopes offers decreased sensitivity to magnetic fields and optical lattice light shifts, enabling atomic clocks with reduced systematic errors. The collinear propagation of the laser fields permits the interrogation of spatially separated atomic ensembles with common laser pulses, a key requirement for dark matter searches and gravitational wave detection with next-generation quantum sensors.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2023

Spectroscopy of 13 Be through isobaric analog states in 13 B

Spectroscopy of the exotic, neutron-unbound beryllium isotope, 13 Be, is still a puzzle despite significant experimental efforts. To observe T = 5/2 states in 13 B, establish spin parities and spectroscopic factors, and use isospin symmetry to inform spectroscopy of 13 Be, excitation functions for resonance elastic scattering of 12 Be on protons were measured in the c.m. energy range from 1 MeV to 5 MeV. Two T = 5/2 states in 13 B at excitation energies 18.25 MeV and 19.95 MeV were observed. Unambiguous 1/2 + and 5/2 + spin-parity assignments were made, and spectroscopic factors were established using R-matrix analysis of the measured 12 Be + p excitation functions. Here, we provide the first direct and unambiguous spin-parity assignments and spectroscopic factor measurements for the resonances in the A = 13, T = 5/2 isobaric multiplet. This puts us on a solid footing to identify the 2.3 MeV state in 13 Be as 5/2 + and infer the existence of an s-wave (1/2 + ) resonance at around 0.6 MeV with a relatively small spectroscopic factor.

6 ≤ A ≤ 19↗

DOE OSTI2022

Shock wave formation from head-on collision of two subsonic vortex rings

Vortex ring collisions have attracted intense interest in both water and air studies (Baird in Proc R Soc Lond Ser Math Phys Sci 409:59–65, 1987, Poudel et al. in Phys Fluids 33:096105, 2021, Lim and Nickels in Nature 357:225, 1992, New et al. in Exp Fluids 57:109, 2016, Suzuki et al. in Geophys Res Lett 34, 2007, Yan et al. in J Fluids Eng 140:054502, 2018, New et al. in J Fluid Mech 899, 2020, Cheng et al. in Phys Fluids 31:067107, 2019, Hernández and Reyes in 29:103604, 2017, Mishra et al. in Phys Rev Fluids, 2021, Zednikova et al. in Chem Eng Technol 42:843–850, 2019, Kwon et al. in Nature 600:64–69, 2021). These toroidal structures spin around a central axis and travel in the original direction of impulse while spinning around the core until inertial forces become predominant causing the vortex flow to spontaneously decay to turbulence (Vortex Rings, https://projects.iq.harvard.edu/smrlab/vortex-rings). Previous studies have shown the collision of subsonic vortex rings resulting in reconnected vortex rings, but the production of a shock wave from the collision has not been demonstrated visibly (Lim and Nickels in Nature 357:225, 1992, Cheng et al. in Phys Fluids 31:067107, 2019). Here we present the formation of a shock wave due to the collision of explosively formed subsonic vortex rings. As the vortex rings travel at Mach 0.66 toward the collision point, they begin to trap high pressure air between them. Upon collision, high pressure air was imploded and released radially away from the axis of the collision, generating a visible shock wave traveling through and away from the colliding vortices at Mach 1.22. Our results demonstrate a pressure gradient with high pressure release creating a shock wave. We anticipate our study to be a starting point for more explosively formed vortex collisions. For example, explosives with different velocities of detonation could be tested to produce vortex rings of varying velocities.

42 ENGINEERING↗