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DOE OSTI2025

Measurement of 𝐷-line energies in sodiumlike Ir

We report measurements of the 𝐷 1 and 𝐷 2 transition energies in Na-like Ir (Ir 66+ ). The 𝐷 1 3⁢𝑠−3⁢𝑝 1/2 transition energy, measured in the extreme ultraviolet (EUV) region at 169.977 ± 0.005 eV with a relative uncertainty of 29 ppm, represents one of the most precise 𝐷-line energy measurements to date for high atomic numbers 𝑍 ≥ 30. The 𝐷 2 3⁢𝑠−3⁢𝑝 3/2 transition energy, measured in the x-ray region, is 621.11 ± 0.06 eV. Therefore, there is a fine-structure separation of 451.13 ± 0.06 eV for the Na-like Ir 3⁢𝑝 levels. We present theoretical calculations of these energies using quantum electrodynamic-extended relativistic many-body perturbation theory and multiple-configuration Dirac-Hartree-Fock methods, and discuss the discrepancies between experimental and theoretical values. The prospect of determining the absolute nuclear charge radii of heavy elements, including rare isotopes, from these measurements is explored.

Atomic spectra↗

DOE OSTI2026

Disorder-induced spin-cluster magnetism in a doped kagome spin liquid candidate

The search for new quantum spin liquid materials relies on systems with strong frustration such as spins on an ideal kagome lattice. However, lattice imperfections can have substantial effects which are as yet not well understood. In recent work, the two-dimensional kagome system YCu 3 ⁢(OH) 6 ⁢[(Cl 𝑥 ⁢Br (1−𝑥) ) 3−𝑦 ⁢(OH) 𝑦 ] has emerged as a leading candidate hosting a Dirac spin liquid which appears to survive at least for 𝑥 < 0.4, associated with alternating-bond-hexagon (ABH) disorder. Here in magnetic samples with 𝑥 = 0.58, 𝑦 = 0.1 we report unusual in-plane ferromagnetic canting (FM) of the in-plane antiferromagnet (AFM), with an unusually wide regime of short-ranged order, and propose theoretical models to explain this behavior. First, we show that Kitaev-type exchanges naturally arise on the kagome lattice to second order in the known Dzyaloshinskii-Moriya exchanges, and that these interactions can produce the unusual in-plane FM canting from antichiral AFM. Second, we propose a phenomenological model of weakly FM-canted spin clusters to describe the short-ranged regime and analyze quantum fluctuations in an ABH toy model to show how ABH disorder can stabilize this regime. Here, the combination of experimental observation and theory suggests that kagome-Kitaev interactions and ABH disorder are necessary for describing the magnetic fluctuations in this family of materials, with potential implications for the proposed proximate spin liquid phase.

Seth, Arnab [Georgia Institute of Technology, Atla↗

DOE OSTI2025

Thermodynamics of oscillating neutrinos

The title theory is formulated. It entails a quantum-coherent variant of the Fermi-Dirac distribution and casts new light on neutrino oscillations. It might enable the incorporation of neutrino mixing into the modeling of core-collapse supernovae and neutron star mergers.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2026

Controlled expansion for pairing in a polarized band with strong repulsion

Can strong repulsive interactions be shown to give rise to pairing in a controlled way? We find that for a single flavor polarized band, there is a small expansion parameter in the low density limit, once the Bloch wavefunction form factor is taken into account. A perturbative expansion is possible, even if the interaction is much stronger than the Fermi energy ε F . As a matter of principle, our work shows analytically how strong pairing can emerge from strong repulsion. Here, we illustrate our method with two examples: a 2D Dirac model and a 1D tight binding model with two orbitals. In the latter case, using density matrix renormalization group, we show that the analytical theory indeed guided us to discover the parameter regime where p-wave pairing with order-1 strength is dominant.

Ferromagnetic superconductors↗

DOE OSTI2025

Diverse electronic topography in a distorted kagome metal LaTi 3 ⁢Bi 4

Recent reports on a family of kagome metals of the form 𝐿⁢𝑛⁢Ti 3 ⁢Bi 4 (𝐿⁢𝑛 = Lanthanide) have stoked interest due to the combination of highly anisotropic magnetism and a rich electronic structure. The electronic structure near the Fermi level is proposed to exhibit Dirac points and van Hove singularities (VHSs). Here, in this manuscript, we use angle-resolved photoemission spectroscopy measurements in combination with density functional theory calculations to investigate the electronic structure of an interesting kagome metal LaTi 3 ⁢Bi 4 . Our results reveal multiple VHSs with one VHS located in the vicinity of the Fermi level. We clearly observe two flat bands, which originate from the destructive interference of wave functions within the Ti kagome motif. These flat bands and VHSs originate from Ti 𝑑 orbitals and are very responsive to the polarization of the incident beam. We notice a significant anisotropy in the electronic structure, resulting from the breaking of sixfold rotational symmetry in this material. Our findings demonstrate this member of Ti based kagome materials as a promising platform to explore novel emerging phenomena in the wider 𝐿⁢𝑛⁢Ti 3⁢ Bi 4 (𝐿⁢𝑛 = lanthanide) family.

electronic structure↗

DOE OSTI2026

Supersymmetric lattice theories on curved space

We show how to construct Hamiltonian lattice theories with one exact supersymmetry on arbitrary triangulations of curved space in any number of dimensions. Both bosons and fermions satisfy discrete Kähler-Dirac equations. The quantization of the fermions proceeds by imposing conventional anticommutation relations while the bosons require a modification of the usual canonical commutator. On regular lattices we construct parity, time reversal and translation-by-one (shift) symmetries. We argue that the latter are generically noninvertible symmetries. We also show how to couple these degrees of freedom to background gauge fields which leads to a theory with enhanced supersymmetry.

Anomalies↗

DOE OSTI2025

Fermionic sub-GeV dark matter from evaporating primordial black holes at DarkSide-50

We present a search for boosted dark matter from primordial black hole (PBH) evaporation using the DarkSide-50 ionization-signal-only dataset corresponding to the experiment’s ( 12202 ± 180 ) kg d exposure. We focus on evaporation of PBHs with masses in the range [ 10 14 , 10 16 ] g producing Dirac fermionic dark matter particles with sub-GeV kinetic energy. These relativistic particles, with energies up to hundreds of MeV, can generate detectable signals for masses below O ( 100 ) MeV . The absence of a signal enables setting complementary limits to those derived from cosmological observations and direct detection searches for cosmic-ray-boosted dark matter.

Agnes, P. [Gran Sasso; GSSI, Aquila]↗

DOE OSTI2022

Growth of ultrathin Bi 2 Se 3 films by molecular beam epitaxy

Bi 2 Se 3 is a widely studied 3D topological insulator having potential applications in optics, electronics, and spintronics. When the thickness of these films decreases to less than approximately 6 nm, the top and bottom surface states couple, resulting in the opening of a small gap at the Dirac point. In the 2D limit, Bi 2 Se 3 may exhibit quantum spin Hall states. However, growing coalesced ultrathin Bi 2 Se 3 films with a controllable thickness and typical triangular domain morphology in the few nanometer range is challenging. Here, we explore the growth of Bi 2 Se 3 films having thicknesses down to 4 nm on sapphire substrates using molecular beam epitaxy that were then characterized with Hall measurements, atomic force microscopy, and Raman imaging. We find that substrate pretreatment—growing and decomposing a few layers of Bi 2 Se 3 before the actual deposition—is critical to obtaining a completely coalesced film. In addition, higher growth rates and lower substrate temperatures led to improvement in surface roughness, in contrast to what is observed for conventional epitaxy. Altogether, coalesced ultrathin Bi 2 Se 3 films with lower surface roughness enable thickness-dependent studies across the transition from a 3D-topological insulator to one with gapped surface states in the 2D regime.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Revisiting the assignment of atomic charges in metal oxides based on core-level x-ray photoelectron spectra: The case of Ti in SrTiO3(001)

We demonstrate that assigning formal charges to transition metal (TM) cations based on core-level (CL) x-ray photoemission binding energies in oxides leads to physically inconsistent pictures of electronic structure. O 2p–TM 3d hybridization is well known to result in significant covalency in TM–O bonds, thereby reducing TM cation charges from their fully ionic values. However, the ionic bonding model remains the working paradigm for assigning TM CL features, and the resulting cation charges are often taken to be representative of the material under study. Here, we show that a more physically meaningful way to assign charges is to extract information about charge distributions utilizing Dirac–Hartree–Fock theory to calculate CL spectra from first principles and then use the resulting wave functions to determine charges based on orbital occupancies. TM cation charges can also be determined using density functional theory and Bader population analysis. We illustrate these two methods using the Ti 2p spectrum for SrTiO3(001) and show that the agreement between them is excellent. Significantly, the resulting Ti charge is considerably lower than the formal charge. The high degree of similarity between the Ti 2p spectrum for SrTiO3 and those for the rutile and anatase polymorphs of TiO2 suggests that the charge densities surrounding Ti in the latter materials are similar to that in SrTiO3. Taking a broader perspective, oxides containing other first-row transition metals also exhibit covalent character, leading to TM cation charges lower than the analogous fully ionic values in these materials as well.

Chambers, Scott A. (ORCID:000000025415043X)↗

DOE OSTI2023

Giant proximity exchange and flat Chern band in 2D magnet-semiconductor heterostructures

van der Waals (vdW) heterostructures formed by two-dimensional (2D) magnets and semiconductors have provided a fertile ground for fundamental science and spintronics. We present first-principles calculations finding a proximity exchange splitting of 14 meV (equivalent to an effective Zeeman field of 120 T) in the vdW magnet semiconductor heterostructure MoS 2 /CrBr 3 , leading to a 2D spin-polarized half-metal with carrier densities ranging up to 10 13 cm -2 . We consequently explore the effect of large exchange coupling on the electronic band structure when the magnetic layer hosts chiral spin textures such as skyrmions. A flat Chern band is found at a “magic” value of magnetization $\overline{m}$ ~ 0.2 for Schrödinger electrons, and it generally occurs for Dirac electrons. The magnetic proximity–induced anomalous Hall effect enables transport-based detection of chiral spin textures, and flat Chern bands provide an avenue for engineering various strongly correlated states.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2023

Topological Langmuir-cyclotron wave

A theory is developed to describe the topological Langmuir-cyclotron wave (TLCW), a topological excitation in magnetized plasmas recently identified by numerical simulations. As a topological wave in a continuous medium, the TLCW propagates unidirectionally without scattering in complex boundaries and can be explored as an effective mechanism to energize particles. We show that, because momentum space in continuous media is contractible in general, the topology of the wave bundles is trivial over momentum space that contains no degeneracy points. This is in stark contrast to condensed matters with periodic lattice structures that impose nontrivial topology on momentum space. In continuous media without lattice structures, nontrivial topology of the eigenmode bundles manifests over phase space, and it is the nontrivial topology over phase space that underpins the topological excitations, such as the TLCW. It is shown that the TLCW can be faithfully modeled by a generic tilted Dirac cone in phase space, whose entire spectrum, including the spectral flow, is given.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2025

Valley-spin polarization at zero magnetic field induced by strong hole-hole interactions in monolayer WSe 2

Monolayer transition metal dichalcogenides have emerged as prominent candidates to explore the complex interplay between spin and valley degrees of freedom. Their strong spin-orbit interaction and broken inversion symmetry lead to the spin-valley locking effect, in which carriers occupying theKandK′ valleys of the reciprocal space must have opposite spins. This effect is particularly strong for holes due to a larger spin-orbit gap in the valence band. By reducing the dimensionality of a monolayer of WSe 2 to 1D via electrostatic confinement, we demonstrate that spin-valley locking and strong hole-hole interactions lead to a ferromagnetic state where hole transport is spin-valley polarized, even without an applied magnetic field. A massive Dirac fermion model in the Hartree-Fock approximation reveals that many-body hole-exchange interactions lead to this polarized ground-state. This observation opens the possibility of implementing a robust and stable valley-polarized system, essential in valleytronic applications.

Science & Technology - Other Topics↗

DOE OSTI2022

Direct geometric probe of singularities in band structure

A quantum system’s energy landscape may have points where multiple energy surfaces are degenerate and that exhibit singular geometry of the wave function manifold, with major consequences for the system’s properties. Ultracold atoms in optical lattices have been used to indirectly characterize such points in the band structure. Here we measured the non-Abelian transformation produced by transport directly through the singularities. We accelerated atoms along a quasi-momentum trajectory that enters, turns, and then exits the singularities at linear and quadratic band-touching points of a honeycomb lattice. Measurements after transport identified the topological winding numbers of these singularities to be 1 and 2, respectively. Our work introduces a distinct method for probing singularities that enables the study of non-Dirac singularities in ultracold-atom quantum simulators.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2026

Relativistic collapse of the classical triple bond in the CBi − molecular ion

The conventional framework for chemical bonding between main-group elements involves separate σ and π orbitals to describe multiple bonds. However, relativistic effects mix these orbitals in molecules containing heavy elements through spin–orbit coupling, leaving the total angular-momentum projection (ω) as the only good quantum number. Direct experimental evidence that relativistic effects change the σ-π bonding framework has remained elusive. Here, we probe the carbon-bismuth triple bond in the CBi − anion using high-resolution cryogenic photoelectron spectroscopy, coupled with relativistic four-component Dirac-Coulomb coupled-cluster calculations. Furthermore, even though the CBi − anion is isovalent to the well-known CN − species, we demonstrate that the traditional σ + 2π triple-bond picture collapses into a pure π-like |ω| = 3/2 and two |ω| = 1/2 Kramers pairs containing substantial σ/π mixing.

Kahraman, Deniz [Brown University, Providence, RI ↗

DOE OSTI2022

The Complete α 8 m Contributions to the 1s Lamb Shift in Hydrogen

Precision studies of simple atoms, such as hydrogen, play an essential role in tests of bound-state QED and determining fundamental constants, such as the Rydberg constant and the proton charge radius. One of the QED predictions is for the Lamb shift of hydrogenic energy levels and, in particular, of the ground state. Here, the value of the 1s Lamb shift in hydrogen and deuterium is required for an accurate determination of the Rydberg constant and the proton charge radius utilizing data from high-resolution spectroscopy of hydrogen and deuterium atoms, as well as for precision tests of bound-state QED. The dominant QED contribution to the uncertainty is due to the α 8 m external-field contributions. We discuss here our recent results on the two- and three-loop contributions, which essentially reduce the theoretical uncertainty. Combined with recent calculations of Laporta on the slope of the Dirac form factor in the three-loop level, our results allow for completion of calculations of α 8 m contributions to the Lamb shift of the ground state in the hydrogen atom.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2024

Large $$N_c$$ QCD phase diagram at $$\mu _B=0$$

Abstract Lattice studies suggest that at zero baryon chemical potential and increasing temperature there are three characteristic regimes in QCD that are connected by smooth analytical crossovers: a hadron gas regime at$$T < T_{ch}\sim 155$$ T < T ch ∼ 155 MeV, an intermediate regime, called stringy fluid, at$$T_{ch}< T < \sim 3 T_{ch}$$ T ch < T < ∼ 3 T ch , and a quark-gluon plasma regime at higher temperatures. These regimes have been interpreted to reflect different approximate symmetries and effective degrees of freedom. In the hadron gas the effective degrees of freedom are hadrons and the approximate chiral symmetry of QCD is spontaneously broken. The intermediate regime has been interpreted as lacking spontaneous chiral symmetry breaking along with the emergence of new approximate symmetry, chiral spin symmetry, that is not a symmetry of the Dirac Lagrangian, but is a symmetry of the confining part of the QCD Lagrangian. While the high temperature regime is the usual quark-gluon plasma which is often considered to reflect “deconfinement” in some way. This paper explores the behavior of these regimes of QCD as the number of colors in the theory,$$N_c$$ N c , gets large. In the large$$N_c$$ N c limit the theory is center-symmetric and notions of confinement and deconfinement are unambiguous. The energy density is$$\mathcal{O}(N_c^0)$$ O ( N c 0 ) in the meson gas,$${{\mathcal {O}}}(N_c^1)$$ O ( N c 1 ) in the intermediate regime and$${{\mathcal {O}}}(N_c^2)$$ O ( N c 2 ) in the quark-gluon plasma regime. In the large$$N_c$$ N c limit these regimes may become distinct phases separated by first order phase transitions. The intermediate phase has the peculiar feature that glueballs should exist and have properties that are unchanged from what is seen in the vacuum (up to$$1/N_c $$ 1 / N c corrections), while the ordinary dilute gas of mesons with broken chiral symmetry disappears and approximate chiral spin symmetry should emerge.

Physics↗

DOE OSTI2020

Searches for physics beyond the standard model with the M T2 variable in hadronic final states with and without disappearing tracks in proton–proton collisions at $\sqrt{s}$ = 13 TeV

Two related searches for phenomena beyond the standard model (BSM) are performed using events with hadronic jets and significant transverse momentum imbalance. The results are based on a sample of proton-proton collisions at a center-of-mass energy of 13 TeV, collected by the CMS experiment at the LHC in 2016-2018 and corresponding to an integrated luminosity of 137 fb$^{-1}$. The first search is inclusive, based on signal regions defined by the hadronic energy in the event, the jet multiplicity, the number of jets identified as originating from bottom quarks, and the value of the kinematic variable $M_\mathrm{T2}$ for events with at least two jets. For events with exactly one jet, the transverse momentum of the jet is used instead. The second search looks in addition for disappearing tracks produced by BSM long-lived charged particles that decay within the volume of the tracking detector. No excess event yield is observed above the predicted standard model background. This is used to constrain a range of BSM models that predict the following: the pair production of gluinos and squarks in the context of supersymmetry models conserving $R$-parity, with or without intermediate long-lived charginos produced in the decay chain; the resonant production of a colored scalar state decaying to a massive Dirac fermion and a quark; or the pair production of scalar and vector leptoquarks each decaying to a neutrino and a top, bottom, or light-flavor quark. In most of the cases, the results obtained are the most stringent constraints to date.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2021

GeV-scale neutrinos: interactions with mesons and DUNE sensitivity

The simplest extension of the SM to account for the observed neutrino masses and mixings is the addition of at least two singlet fermions (or right-handed neutrinos). If their masses lie at or below the GeV scale, such new fermions would be produced in meson decays. Similarly, provided they are sufficiently heavy, their decay channels may involve mesons in the final state. Although the couplings between mesons and heavy neutrinos have been computed previously, significant discrepancies can be found in the literature. The aim of this paper is to clarify such discrepancies and provide consistent expressions for all relevant effective operators involving mesons with masses up to 2 GeV. Moreover, the effective Lagrangians obtained for both the Dirac and Majorana scenarios are made publicly available as FeynRules models so that fully differential event distributions can be easily simulated. As an application of our setup, we numerically compute the expected sensitivity of the DUNE near detector to these heavy neutral leptons.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗