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DOE OSTI2020

Ab Initio Computation of Charge Densities for Sn and Xe Isotopes

We present the first ab initio calculations for open-shell nuclei past the tin isotopic line, focusing on Xe isotopes as well as doubly magic Sn isotopes. We show that, even for moderately hard interactions, it is possible to obtain meaningful predictions and that the NNLO sat chiral interaction predicts radii and charge density distributions close to the experiment. We then make a new prediction for 100 Sn. This paves the way for ab initio studies of exotic charge density distributions at the limit of the present ab initio mass domain, where experimental data is becoming available. The present study closes the gap between the largest isotopes reachable by ab initio methods and the smallest exotic nuclei accessible to electron scattering experiments.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2020

Gamow-Teller Strength in Ca 48 and Ni 78 with the Charge-Exchange Subtracted Second Random-Phase Approximation

Here, we develop a fully self-consistent subtracted second random-phase approximation for charge-exchange processes with Skyrme energy-density functionals. As a first application, we study Gamow-Teller excitations in the doubly magic nucleus 48 Ca, the lightest double-β emitter that could be used in an experiment, and in 78 Ni, the single-beta-decay rate of which is known. The amount of Gamow-Teller strength below 20 or 30 MeV is considerably smaller than in other energy-density-functional calculations and agrees better with experiment in 48 Ca, as does the beta-decay rate in 78 Ni. These important results, obtained without ad hoc quenching factors, are due to the presence of two-particle–two-hole configurations. Their density progressively increases with excitation energy, leading to a long high-energy tail in the spectrum, a fact that may have implications for the computation of nuclear matrix elements for neutrinoless double-β decay in the same framework.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2021

Fragile Topology and Flat-Band Superconductivity in the Strong-Coupling Regime

In flat bands, superconductivity can lead to surprising transport effects. The superfluid “mobility”, in the form of the superfluid weight D s , does not draw from the curvature of the band but has a purely band-geometric origin. In a mean-field description, a nonzero Chern number or fragile topology sets a lower bound for D s , which, via the Berezinskii-Kosterlitz-Thouless mechanism, might explain the relatively high superconducting transition temperature measured in magic-angle twisted bilayer graphene (MATBG). For fragile topology, relevant for the bilayer system, the fate of this bound for finite temperature and beyond the mean-field approximation remained, however, unclear. Here, we numerically use exact Monte Carlo simulations to study an attractive Hubbard model in flat bands with topological properties akin to those of MATBG. We find a superconducting phase transition with a critical temperature that scales linearly with the interaction strength. Then, we investigate the robustness of the superconducting state to the addition of trivial bands that may or may not trivialize the fragile topology. Our results substantiate the validity of the topological bound beyond the mean-field regime and further stress the importance of fragile topology for flat-band superconductivity.

2-dimensional systems↗

DOE OSTI2021

Competing Zero-Field Chern Insulators in Superconducting Twisted Bilayer Graphene

The discovery of magic angle twisted bilayer graphene has unveiled a rich variety of superconducting, magnetic, and topologically nontrivial phases. Here, we show that the zero-field states at odd integer filling factors in h-BN nonaligned devices are consistent with symmetry broken Chern insulators, as is evidenced by the observation of the anomalous Hall effect near moiré cell filling factor ν = +1. The corresponding Chern insulator has a Chern number C = ±1 and a relatively high Curie temperature of T c ≈ 4.5 K. In a perpendicular magnetic field above B > 0.5 T we observe a transition of the ν = +1 Chern insulator from Chern number C = ±1 to C = 3, characterized by a quantized Hall plateau with R yx = h/3e 2 . These observations demonstrate that interaction-induced symmetry breaking leads to zero-field ground states that include almost degenerate and closely competing Chern insulators, and that states with larger Chern numbers couple most strongly to the B field. In addition, the device reveals strong superconducting phases with critical temperatures of up to T c ≈ 3.5 K. By providing the first demonstration of a system that allows gate-induced transitions between magnetic and superconducting phases, our observations mark a major milestone in the creation of a new generation of quantum electronics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2022

Reentrant Correlated Insulators in Twisted Bilayer Graphene at 25 T ( 2 π Flux)

Twisted bilayer graphene (TBG) is remarkable for its topological flat bands, which drive strongly interacting physics at integer fillings, and its simple theoretical description facilitated by the Bistritzer-MacDonald Hamiltonian, a continuum model coupling two Dirac fermions. Because of the large moiré unit cell, TBG offers the unprecedented opportunity to observe reentrant Hofstadter phases in laboratory-strength magnetic fields near 25 T. This Letter is devoted to magic angle TBG at 2π flux where the magnetic translation group commutes. Here we use a newly developed gauge-invariant formalism to determine the exact single-particle band structure and topology. We find that the characteristic TBG flat bands reemerge at 2π flux, but, due to the magnetic field breaking C 2z T, they split and acquire Chern number ±1. We show that reentrant correlated insulating states appear at 2π flux driven by the Coulomb interaction at integer fillings, and we predict the characteristic Landau fans from their excitation spectrum.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Spectroscopy of Twisted Bilayer Graphene Correlated Insulators

Here we analytically compute the scanning tunneling microscopy (STM) signatures of integer-filled correlated ground states of the magic angle twisted bilayer graphene (TBG) narrow bands. After experimentally validating the strong-coupling approach at ± 4 electrons/moiré unit cell, we consider the spatial features of the STM signal for 14 different many-body correlated states and assess the possibility of Kekulé distortion (KD) emerging at the graphene lattice scale. Remarkably, we find that coupling the two opposite graphene valleys in the intervalley-coherent (IVC) TBG insulators does not always result in KD. As an example, we show that the Kramers IVC state and its nonchiral U(4) rotations do not exhibit any KD, while the time-reversal-symmetric IVC state does. Our results, obtained over a large range of energies and model parameters, show that the STM signal and Chern number of a state can be used to uniquely determine the nature of the TBG ground state.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2022

Proton Distribution Radii of 16–24 O: Signatures of New Shell Closures and Neutron Skin

The root mean square radii of the proton density distribution in 16–24 O derived from measurements of charge changing cross sections with a carbon target at ~900A MeV together with the matter radii portray thick neutron skin for 22–24 O despite 22,24 O being doubly magic. Imprints of the shell closures at N=14 and 16 are reflected in local minima of their proton radii that provide evidence for the tensor interaction causing them. The radii agree with ab initio calculations employing the chiral NNLO sat interaction, though skin thickness predictions are challenged. Furthermore, shell model predictions agree well with the data.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2023

Surprising Charge-Radius Kink in the Sc Isotopes at N = 20

For this work, charge radii of neutron deficient 40 Sc and 41 Sc nuclei were determined using collinear laser spectroscopy. With the new data, the chain of Sc charge radii extends below the neutron magic number N=20 and shows a pronounced kink, generally taken as a signature of a shell closure, but one notably absent in the neighboring Ca, K, and Ar isotopic chains. Theoretical models that explain the trend at N=20 for the Ca isotopes cannot reproduce this puzzling behavior.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2024

Impact of Two-Body Currents on Magnetic Dipole Moments of Nuclei

We investigate the effects of two-body currents on magnetic dipole moments of medium-mass and heavy nuclei using the valence-space in-medium similarity renormalization group with chiral effective field theory interactions and currents. Focusing on near doubly magic nuclei from oxygen to bismuth, we have found that the leading two-body currents globally improve the agreement with experimental magnetic moments. Moreover, our results show the importance of multishell effects for Ca 41 , which suggest that the Z = N = 20 gap in Ca 40 is not as robust as in Ca 48 . The increasing contribution of two-body currents in heavier systems is explained by the operator structure of the center-of-mass dependent Sachs term. Published by the American Physical Society 2024

Physics↗

DOE OSTI2021

Phase transitions and potential ferroelectricity in noncentrosymmetric KNaNbOF 5

Increasing the number of known ferroelectrics requires expanding the chemical design space and mechanisms producing ferroelectricity. To that end, we examine the displacive, noncentrosymmetric-to-centrosymmetric phase transition in the oxyfluoride KNaNbOF 5 using ab initio calculations and Landau theory. Here we predict an intermediate Pnma phase occurs in the transition from the known low- and high-temperature phases, Pna2 1 and Cmcm, respectively, which we subsequently confirm using high-resolution and in situ 19 F magic-angle spinning nuclear magnetic resonance. Using the intermediate structure, we then calculate the monodomain polarization switching barrier in KNaNbOF 5 to be ~ 93 meV per formula unit, comparable to existing ferroelectrics. The reversal of the polarization is due to uncompensated antipolar displacements of oxygen and fluorine and does not require oxygen and fluorine site exchange as in other nonswitchable heteroanionic materials, which makes KNaNbOF 5 a viable oxyfluoride for a switchable electric polarization.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Twisted bilayers of thin film magnetic topological insulators

Twisted bilayer graphene (TBG) near "magic angles" has emerged as a rich platform for strongly correlated states of two-dimensional (2D) Dirac semimetals. Here we show that twisted bilayers of thin film magnetic topological insulators (MTIs) with large in-plane magnetization can realize flat bands near 2D Dirac nodes. Using a simple model for thin films of MTIs, we derive a continuum model for two such MTIs, twisted by a small angle with respect to each other. When the magnetization is in plane, we show that interlayer tunneling terms act as effective SU (2) vector potentials, which are known to lead to flat bands in TBG. We show that by changing the in-plane magnetization, it is possible to tune the twisted bilayer MTI band dispersion to quadratic band touching or to flat bands, similar to the TBG. If realized, this system can be a highly tunable platform for strongly correlated phases of two-dimensional Dirac semimetals.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2025

Multiscale Physics of Atomic Nuclei from First Principles

Atomic nuclei exhibit multiple energy scales ranging from hundreds of MeV in binding energies to fractions of an MeV for low-lying collective excitations. As the limits of nuclear binding are approached near the neutron and proton drip lines, traditional shell structure starts to melt with an onset of deformation and an emergence of coexisting shapes. It is a long-standing challenge to describe this multiscale physics starting from nuclear forces with roots in quantum chromodynamics. Here, we achieve this within a unified and nonperturbative quantum many-body framework that captures both short- and long-range correlations starting from modern nucleon-nucleon and three-nucleon forces from chiral effective field theory. The short-range (dynamic) correlations which account for the bulk of the binding energy are included within a symmetry-breaking framework, while long-range (static) correlations (and fine details about the collective structure) are included by employing symmetry projection techniques. Our calculations accurately reproduce—within theoretical error bars—available experimental data for low-lying collective states and the electromagnetic quadrupole transitions in 20−30 Ne. In addition, we reveal coexisting spherical and deformed shapes in 30 Ne, which indicates the breakdown of the magic neutron number 𝑁 = 20 as the key nucleus 28 O is approached, and we predict that the drip line nuclei 32,34 Ne are strongly deformed and collective. By developing reduced-order models for symmetry-projected states, we perform a global sensitivity analysis and find that the subleading singlet 𝑆-wave contact and a pion-nucleon coupling strongly impact nuclear deformation in chiral effective field theory. The techniques developed in this work clarify how microscopic nuclear forces generate the multiscale physics of nuclei spanning collective phenomena as well as short-range correlations and allow one to capture emergent and dynamical phenomena in finite fermion systems such as atom clusters, molecules, and atomic nuclei.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2025

Topological Mixed Valence Model for Twisted Bilayer Graphene

Song and Bernevig (SB) have recently proposed a topological heavy-fermion description of the physics of magic angle twisted bilayer graphene (MATBG), involving the hybridization of flat-band electrons with a relativistic conduction sea. Here, we explore the consequences of this model, seeking a synthesis of understanding drawn from heavy-fermion physics and MATBG experiments. Our work identifies a key discrepancy between measured and calculated on-site Coulomb interactions, implicating renormalization effects that are not contained in the current model. With these considerations in mind, we consider a SB model with a single, renormalized on-site interaction between the f electrons, containing a phenomenological heavy-fermion binding potential on the moiré A A sites. This feature allows the simplified model to capture the periodic reset of the chemical potential with filling and the observed stability of local moment behavior. We argue that a two-stage Kondo effect will develop in MATBG as a consequence of the relativistic conduction band: Kondo I occurs at high temperatures, establishing a coherent hybridization at the Γ points and a non-Fermi liquid of incoherent fermions at the moiré K points; at much lower temperatures, Kondo II leads to a Fermi liquid in the flat band. Utilizing an auxiliary-rotor approach, we formulate a mean-field treatment of MATBG that captures this physics, describing the evolution of the normal state across a full range of filling factors. By contrasting the relative timescales of phonons and valence fluctuations in bulk heavy-fermion materials with that of MATBG, we are led to propose a valley-polaron origin to the Coulomb renormalization and the heavy-fermion binding potential identified from experiment. We also discuss the possibility that the two-fluid, non-Fermi liquid physics of the relativistic Kondo lattice is responsible for the strange-metal physics observed in MATBG. Published by the American Physical Society 2025

Lau, Liam L. H. (ORCID:0000000166039088)↗

DOE OSTI2025

Effect of competition of spherical and deformed shells in quasifission of superheavy nuclei

Quasifission and fusion-fission represent the two most likely reaction outcomes to occur postcapture in collisions leading to superheavy nuclei. As such, understanding these mechanisms and how they relate to one another is key to understanding the intricate dynamics that drive the formation (or dissociation) of the nascent compound nuclei formed in fusion reactions. This understanding directly translates to a more informed picture of suitable reaction partners and can provide vital information for experimental efforts to study the physics and chemistry of superheavy elements. In this work we report results from time-dependent simulations of 48 Ca + 238 U and 50 Ti + 236 Th reactions at incident energies just above the Coulomb barrier with a focus on the quasifission process that prevent the formation of a fully equilibrated 286 Cn compound nucleus. We study these reactions systematically and consider a wide range of initial configurations to extract a robust estimate of primary fragment yields for the quasifission process. Multiple preferred exit channels are observed, with both spherical and deformed shell effects in the heavy and light fragments driving contributions to the production yields depending on the initial configuration of the system. Orientation effects of the deformed actinide targets are found to be a primary driver of which exit channels are populated. Here, the impact of moving away from a doubly magic projectile is explored with implications towards the reactions considered for current and future superheavy searches.

Gumbel, Richard [Michigan State University, East L↗

DOE OSTI2025

Seniority Structure in Neutron-Rich Nucleus 128 Ag : Evidence for Robustness of 𝑁 = 82 Shell Closure in Silver Isotopes

The spectroscopic studies of very neutron-rich nucleus 128 Ag have been performed for the first time at the Radioactive Isotope Beam Factory of RIKEN. A new seniority isomer with a half-life of 1.60(7) μs has been identified and is proposed to have a spin-parity of 16 - with a maximally aligned configuration comprising three proton holes in the g 9/2 orbital and one neutron hole in the h 11/2 orbital. The new level structure in 128 Ag is quite well described by shell model calculations without invoking excitations across the Z = 50 and N = 82 shell gaps, and presents a good case of seniority scheme in odd-odd nuclei in the south vicinity of the double-magic nucleus 132 Sn. With a classification of various components of the proton-neutron interaction, the inversion of lowest-lying 9 - and 10 - states between 128 Ag and its neighboring isotone 130 In is found to be dynamically ascribed to the seniority-nonconserving proton-neutron interaction components. The structure above 10 - up to the 16 - isomer in 128 Ag shows remarkable similarities to seniority structures in the semimagic nuclei 128 Pd and 130 Cd. These spectroscopic features in 128 Ag indicate that the N = 82 shell closure is still robust in silver isotopes.

Luo, D. W. [Peking University, Beijing (China); et↗

DOE OSTI2026

Clifford transformations for fermionic quantum systems: From Pauli and Majorana operators to Dirac fermions

Clifford gates and transformations, which map products of elementary Pauli or Majorana operators to other such products, are foundational in quantum computing, underpinning the stabilizer formalism, error-correcting codes, magic state distillation, quantum communication and cryptography, and qubit tapering. Moreover, circuits composed entirely of Clifford gates are classically simulatable, highlighting their computational significance. In this article we extend the concept of Clifford transformations to Dirac fermions. We demonstrate that discrete Clifford transformations are generated by half-body and pair operators while continuous Clifford transformations are generated by number operators, providing a systematic framework for their characterization. Additionally, we establish connections with fermionic mean-field theories and applications in qubit tapering, offering insights into their broader implications in quantum computing.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2026

Persistence of collectivity in the low-lying states of 30,31 Na inside the 𝑁 = 20 island of inversion

Near the 𝛽-stability line, nuclei with magic numbers are expected to exhibit spherical ground states. However, mass measurements of neutron-rich nuclei near the 𝑁 = 20 island of inversion have indicated an excess in the binding energies. These results, together with subsequent spectroscopic studies and theoretical works, point to the structural evolution from normal configurations to intruder-deformed configurations characterized by particle-hole excitations across the shell gap. Despite evidence of intruder-dominant ground states for the 30,31 Na isotopes in the vicinity of 𝑁 = 20, a question remains as to whether the deformation persists into the ground-state bands beyond the first excited states. Here, in this work, we report on a heavy-ion inelastic scattering measurement performed with GRETINA, the TRIPLEX device, and the S800 spectrograph to study the low-lying excitations in neutron-rich 30,31 Na . The observed gamma rays for the (4 + ) → (3 + ), (3 + ) → 2$^+_{g.s.}$, and (4 + ) → 2$^+_{g.s.}$ decays in 30 Na and for the (7/2 + ) → (5/2 + ) and (5/2 + )→3/2$^+_{g.s.}$ decays in 31 Na were used to extract the reduced transition probabilities 𝐵⁡(𝐸⁢2↑). We report the first measurement of the 𝐵⁡(𝐸⁢2↑) between the 3/2$^+_{g.s.}$ and the (7/2 + ) states in 31 Na . The results from this study are compared to shell-model calculations, confirming the persistence of large collectivity in the low-lying excited states consistent with the formation of the well-deformed ground-state bands in 30,31 Na .

collective models↗

DOE OSTI2026

Structure of high-lying excited states in 47 Ca with ℓ ≥ 3 populated in fast-beam 𝛾-ray-tagged one-neutron pickup reactions

Located just one neutron removed from doubly magic, stable 48 Ca, the adjacent isotope 47 Ca has been studied extensively with neutron-removing transfer reactions and interpreted within a shell-model picture. Neutron-adding transfer reactions onto the stable 46 Ca, however, have not been performed in nearly 60 years and never with the aid of high-resolution 𝛾-ray spectroscopy. Here, we report on the 12 C⁡( 46 , Ca 47 Ca+𝛾)⁢𝑋 one-neutron pickup reaction from 12 C onto 46 Ca at more than 50 MeV/nucleon, a regime of orbital angular momentum mismatch that selectively populates 47 Ca final states based on ℓ ≥ 3 neutron configurations. Newly observed excited states and 𝛾-ray transitions are discussed in comparison to 𝑓⁡𝑝 shell-model calculations in a variety of configuration spaces. Furthermore, it is shown that the nature of the observed spectrum of final states can be well interpreted, albeit with a significant fragmentation of the 𝜈⁢0⁢𝑓 5/2 strength observed in the measurement that is not borne out in the structure calculations.

39 ≤ A ≤ 58↗