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All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

R-matrix calculations for opacities: I. Methodology and computations

Abstract An extended version of the R -matrix methodology is presented for calculation of radiative parameters for improved plasma opacities. Contrast and comparisons with existing methods primarily relying on the distorted wave approximation are discussed to verify accuracy and resolve outstanding issues, particularly with reference to the opacity project (OP). Among the improvements incorporated are: (i) large-scale Breit–Pauli R -matrix calculations for complex atomic systems including fine structure, (ii) convergent close coupling wave function expansions for the ( e + ion) system to compute oscillator strengths and photoionization cross sections, (iii) open and closed shell iron ions of interest in astrophysics and experiments, (iv) a treatment for plasma broadening of autoionizing resonances as function of energy-temperature-density dependent cross sections, (v) a ‘top-up’ procedure to compare convergence with R -matrix calculations for highly excited levels, and (vi) spectroscopic identification of resonances and bound ( e + ion) levels. The present R -matrix monochromatic opacity spectra are fundamentally different from OP and lead to enhanced Rosseland and Planck mean opacities. An outline of the work reported in other papers in this series and those in progress is presented. Based on the present re-examination of the OP work, opacities of heavy elements might require revisions in high temperature-density plasma sources.

Pradhan, A. K. (ORCID:0000000187753643)↗
DOE OSTI2021

Low-energy spin dynamics in rare-earth perovskite oxides

We review recent studies of spin dynamics in rare-earth orthorhombic perovskite oxides of the type RMO 3 , where R is a rare-earth ion and M is a transition-metal ion, using single-crystal inelastic neutron scattering (INS). After a short introduction to the magnetic INS technique in general, the results of INS experiments on both transition-metal and rare-earth subsystems for four selected compounds (YbFeO 3 , TmFeO 3 , YFeO 3 , YbAlO 3 ) are presented. We show that the spectrum of magnetic excitations consists of two types of collective modes that are well separated in energy: gapped magnons with a typical bandwidth of <70 meV, associated with the antiferromagnetically (AFM) ordered transition-metal subsystem, and AFM fluctuations of <5 meV within the rare-earth subsystem, with no hybridization of those modes. We discuss the high-energy conventional magnon excitations of the 3d subsystem only briefly, and focus in more detail on the spectacular dynamics of the rare-earth sublattice in these materials. We observe that the nature of the ground state and the low-energy excitation strongly depends on the identity of the rare-earth ion. In the case of non-Kramers ions, the low-symmetry crystal field completely eliminates the degeneracy of the multiplet state, creating a rich magnetic field-temperature phase diagram. In the case of Kramers ions, the resulting ground state is at least a doublet, which can be viewed as an effective quantum spin-1/2. Equally important is the fact that in Yb-based materials the nearest-neighbor exchange interaction dominates in one direction, despite the three-dimensional nature of the orthoperovskite crystal structure. The observation of a fractional spinon continuum and quantum criticality in YbAlO3 demonstrates that Kramers rare-earth based magnets can provide realizations of various aspects of quantum low-dimensional physics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Photogalvanic Effects in Surface States of Topological Insulators under Perpendicular Magnetic Fields

We present a theoretical study of the nonlinear magneto-optical shift conductivity in the surface states of the prototypical topological insulator Bi$_2$Se$_3$ under a perpendicular quantizing magnetic field. By describing the electronic states as Landau levels and using a perturbative approach, we derive the microscopic expression for the shift conductivity $\sigma^{(2);\alpha\beta\gamma}(-\omega,\omega)$, where $\alpha,\beta,\gamma=\pm$ stand for the circular polarization of light and $\omega$ is the light frequency; the spectra are further decomposed into contributions from the interband and intraband optical transitions, for which the selection rules are identified. Considering that the system possesses $C_3$ point group of symmetry, the nonzero components of the conductivity tensor are $\sigma^{(2);-++}=[\sigma^{(2);+--}]^\ast$. Therefore, a pure circularly polarized light generates zero shift current. In the clean limit, the conductivities are nonzero only for discrete photon energies because of the discrete Landau levels and energy conservation, and they become Lorentzian lineshapes with the inclusion of damping, which relaxes the condition of energy conservation. The dependence of the spectra on the damping parameters, the magnetic fields, and the chemical potentials is investigated in detail. Our results reveal that the shift current is highly tunable by the chemical potential and the magnetic field. Furthermore, these results underscore the potential of topological insulators for tunable, strong nonlinear magneto-optical applications.

Landau level↗
DOE OSTI2025

Enabling the Acquisition of Electron Beam-Induced Current (EBIC) Images in Conventional SEM and STEM Instruments

Electron beam-induced current (EBIC) imaging is a well-established scanning electron microscope (SEM) technique used to analyze the behavior of microelectronic devices including solar cells. Recently, the application of EBIC imaging in an aberration-corrected scanning transmission electron microscope (STEM) has been demonstrated and offers great potential for the in situ study of electronic materials, correlating charge transport properties to atomic structural and elemental information. Here, this work presents two ways to implement EBIC imaging in conventional SEM and STEM systems: one relying on the instrument's inherent scanning and imaging electronics and the other involving third-party systems usually available in electron microscopes. The implementation of lock-in EBIC in systems equipped with a fast beam blanker is also described. In addition, this work shows and discusses the different mechanisms at play in EBIC imaging and their dependence on beam energy, sample impedance, and electrical measurement configuration, providing researchers with the basic information needed to apply the technique to their research.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Critical magnetic Reynolds number of the turbulent dynamo in collisionless plasmas

The intracluster medium of galaxy clusters is an extremely hot and diffuse, nearly collisionless plasma, which hosts dynamically important magnetic fields of ~μG strength. Seed magnetic fields of much weaker strength of astrophysical or primordial origin can be present in the intracluster medium. In collisional plasmas, which can be approximated in the magnetohydrodynamical (MHD) limit, the turbulent dynamo mechanism can amplify weak seed fields to strong dynamical levels efficiently by converting turbulent kinetic energy into magnetic energy. However, the viability of this mechanism in weakly collisional or completely collisionless plasma is much less understood. In this study, we explore the properties of the collisionless turbulent dynamo using three-dimensional hybrid-kinetic particle-in-cell simulations. We explore the properties of the collisionless turbulent dynamo in the kinematic regime for different values of the magnetic Reynolds number, Rm, initial magnetic-to-kinetic energy ratio, (E mag /E kin ) i , and initial Larmor ratio, (r Larmor /L box ) i , i.e. the ratio of the Larmor radius to the size of the turbulent system. We find that in the ‘un-magnetized’ regime, (r Larmor /L box ) i > 1, the critical magnetic Reynolds number for the dynamo action Rm crit ≈ 107 ± 3. In the ‘magnetized’ regime, (r Larmor /L box ) i ≲ 1, we find a marginally higher Rm crit = 124 ± 8. We find that the growth rate of the magnetic energy does not depend on the strength of the seed magnetic field when the initial magnetization is fixed. We also study the distribution and evolution of the pressure anisotropy in the collisionless plasma and compare our results with the MHD turbulent dynamo.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Azimuthal anisotropies of charged particles with high transverse momentum in Pb + Pb collisions at $\sqrt{s_{\textrm{NN}}}$ = 5.02 TeV with the ATLAS detector

A measurement is presented of elliptic (𝑣 2 ) and triangular (𝑣 3 ) azimuthal anisotropy coefficients for charged particles produced in Pb + Pb collisions at $\sqrt{s_{\textrm{NN}}}$ = 5.02 TeV using a dataset corresponding to an integrated luminosity of 0.44nb −1 collected with the ATLAS detector at the LHC in 2018. The values of 𝑣 2 and 𝑣 3 are measured for charged particles over a wide range of transverse momentum (𝑝 T ), 1–400 GeV, and Pb + Pb collision centrality, 0–60%, using the scalar-product and multiparticle cumulant methods. These methods are sensitive to event-by-event fluctuations and nonflow effects in the measurements of azimuthal anisotropies. Positive values of 𝑣 2 are observed up to a 𝑝 T of approximately 100 GeV from both methods across all centrality intervals. Positive values of 𝑣 3 are observed up to approximately 25 GeV using both methods, though the application of the three-subevent technique to the multiparticle cumulant method leads to significant changes at the highest 𝑝 T . At high 𝑝 T (𝑝 T ⪆ 10 GeV), charged particles are dominantly from jet fragmentation. These jets, and hence the measurements presented here, are sensitive to the path-length dependence of parton energy loss in the quark-gluon plasma produced in Pb + Pb collisions.

Collective flow↗
DOE OSTI2020

Shaping attosecond pulses by controlling the minima in high-order harmonic generation through alignment of CO 2 molecules

In this paper, we report a simple method for generating shaped attosecond pulses by using a CO 2 molecule. Unlike most other molecules, owing to its unique energy and angle dependence and the presence of deep minima in the photoionization transition dipole moment, the shape of harmonic spectra, especially the position and depth of minima, can be readily controlled by tuning the degree of alignment. The sensitive alignment dependence of the minima is due to the coherent interference of a laser-induced dipole from each molecule when CO 2 molecules are moderately aligned, but not when they are well aligned or when they are isotropically distributed. Such a sensitivity offers a simple way of controlling the spectral amplitude and phase of the generated harmonics and thus shaping the generated attosecond pulses, for example, producing structured attosecond pulses by splitting a single burst into two. We illustrate how such pulses are generated and how to characterize them. This method offers a simple way to shape attosecond pulses at the generation step. It can be easily implemented experimentally to generate attosecond pulses with strong phase variations for unique applications.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Atomic photoionization by multiple temporal pairs of slits

In this work, we study interactions between multiple temporal pairs of slits in coherent control of photoionization of S-state atoms using a pulse train of N+1 pairs evenly delayed in time by τ, in which the two pulses in a pair with a delay τ0 are counter-rotating circularly polarized. For interacting two double-slit experiments, while Ramsey interference between two identical Archimedean spirals yields pairs of principal spirals, interference of two spirals with opposite handedness does not lead to spirals, but instead to crocodile-eye-like patterns with nictares. For more than two interacting experiments, the resulting patterns turn out just to be those two reference patterns modulated by different kinds of N-dependent time-energy Fraunhofer functions exhibiting diffraction-grating-like patterns.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2020

Quadrupolar interactions between acceptor pairs in $\mathcal{p}$-doped semiconductors

Here, we consider the interaction between acceptor pairs in doped semiconductors in the limit of large interacceptor separation relevant for low doping densities. Modeling individual acceptors via the spherical model of Baldereschi and Lipari, we calculate matrix elements of the quadrupole tensor between the four degenerate ground states and show that the acceptor has a nonzero quadrupole moment. As a result, the dominant contribution to the large-separation acceptor-acceptor interaction comes from direct (charge-density) terms rather than exchange terms. The quadrupole is the leading nonzero moment, so the electric quadrupole-quadrupole interaction dominates for large separation. We calculate the matrix elements of the quadrupole-quadrupole interaction Hamiltonian in a product-state basis and diagonalize, obtaining a closed-form expression for the energies and degeneracies of the sixteen-state energy spectrum. All dependence on material parameters enters via an overall prefactor, resulting in surprisingly simple and universal results. This simplicity is due, in part, to a mathematical happenstance, the nontrivial vanishing of a particular Wigner 6-$\mathcal{j}$ symbol, $^\{\frac{^2_3}{\small2} \frac{^2_3}{\small2} \frac{^2_3}{\small2}$$^\}$ = 0. Results are relevant to the control of two-qubit interactions in quantum computing implementations based on acceptor spins, as well as calculations of the thermodynamic properties of insulating $\mathcal{p}$-type semiconductors.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Accurate and efficient description of interacting carriers in quantum nanostructures by selected configuration interaction and perturbation theory

In this paper, we present a method to accurately and efficiently calculate many-body states of interacting carriers in quantum nanostructures based on a combination of iterative selection of configurations and perturbation theory. This method enables investigations of large excitonic complexes and multielectron systems with near full configuration interaction accuracy, even though only a small subspace of the full many-body Hilbert space is sampled, thus saving orders of magnitudes in computational resources. Important advantages of this method are that the convergence is controlled by a single parameter, the threshold, and that ground and excited states can be treated on an equal footing. On the example of InAsP nanowire quantum dots described using a million-atom tight-binding approach, we demonstrate the extreme efficiency of the method by numerical studies of large excitonic complexes filling up to the fourth electronic shell. We find that the method generally converges fast as a function of the threshold, profiting from a significant acceleration due to the perturbative corrections. The role of the choice of single-particle basis states is discussed. It is found that the algorithm converges faster in the Hartree-Fock basis only for highly charged systems, where Coulomb repulsion dominates. Finally, based on the observation that second-order perturbative energy corrections only depend on off-diagonal elements of the many-body Hamiltonian, we present a way to accurately calculate many-body states that requires only a relatively small number of Coulomb matrix elements.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Linear dichroism infrared resonance in overdoped, underdoped, and optimally doped cuprate superconductors

By measuring the polarization changes in terahertz, infrared, and visible radiation over an extended energy range (3–2330 meV), we observe symmetry breaking in cuprate high-temperature superconductors over wide energy, doping, and temperature ranges. We measure the polarization rotation (Re[$θ_F$]) and ellipticity (Im[$θ_F$]) of transmitted radiation through thin films as the sample is rotated. We observe a twofold rotational symmetry in $θ_F$, which is associated with linear dichroism (LD) and occurs when electromagnetic radiation polarized along one direction is absorbed more strongly than radiation polarized in the perpendicular direction. Such polarization anisotropies can be generally associated with symmetry breakings. We measure the amplitude of the LD signal and study its temperature, energy, and doping dependence. The LD signal shows a resonant behavior with a peak in the few hundred meV range, which is coincident with the midinfrared optical feature that has been associated with the formation of the pseudogap state. In this work, the strongest LD signal is found in underdoped films, although it is also observed in optimally and overdoped samples. The LD signal is consistent with an electronic nematic order which is decoupled from the crystallographic axes as well as novel magnetoelectric effects.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Electronic structure of chromium trihalides beyond density functional theory

In this work, we explore the electronic band structure of freestanding monolayers of chromium trihalides Cr X 3 , X = Cl, Br, I, within an advanced ab initio theoretical approach based on the use of Green's function functionals. We compare the local density approximation with the quasiparticle self-consistent GW (QS GW ) approximation and its self-consistent extension ( QS G W ^ ) by solving the particle-hole ladder Bethe-Salpeter equations to improve the effective interaction W . We show that, at all levels of theory, the valence band consistently changes shape in the sequence Cl → Br → I , and the valence band maximum shifts from the M point to the Γ point. By analyzing the dynamic and momentum-dependent self-energy, we show that QS G W ^ adds to the localization of the systems in comparison with QS GW , thereby leading to a narrower band and reduced amount of halogens in the valence band manifold. Further analysis shows that X = Cl is most strongly correlated, and X = I is least correlated (most bandlike) as the hybridization between Cr d and X p enhances in the direction Cl → Br → I . For CrBr 3 and CrI 3 , we observe remarkable differences between the QS GW and QS G W ^ valence band structures, while their eigenfunctions are very similar. We show that weak perturbations, like moderate strain, weak changes to the d - p hybridization, and adding small U , can flip the valence band structures between these two solutions in these materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Antiferromagnetic order in the layered magnetic topological insulator MnBi 2 ⁢Se 4 probed by resonant soft x-ray scattering

The quasi-two-dimensional magnetic topological insulator MnBi 2 Se 4 , stabilized via nonequilibrium molecular beam epitaxy, is investigated by resonant soft x-ray scattering. Kiessig fringes are observed, confirming a high sample quality and a thin film thickness of 10 septuple layers (∼13 nm). An antiferromagnetic Bragg peak is observed at the structurally forbidden reflection, whose magnetic nature is validated by studying its temperature, energy, and polarization dependence. Through a detailed analysis, an A-type antiferromagetic order with in-plane moments is implied. This alternative spin structure in MnBi 2 Se 4 , in contrast to the Ising antiferromagnetic states in other magnetic topological insulators, might be relevant for hosting new topological states.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Effect of an electric field on liquid helium scintillation produced by fast electrons

The dependence on applied electric field (0–40 kV/cm) of the scintillation light produced by fast electrons and α particles stopped in liquid helium in the temperature range of 0.44 K to 3.12 K is reported. For both types of particles, the reduction in the intensity of the scintillation signal due to the applied field exhibits an apparent temperature dependence. Using an approximate solution of the Debye-Smoluchowski equation, we show that the apparent temperature dependence for electrons can be explained by the time required for geminate pairs to recombine relative to the detector signal integration time. This finding indicates that the spatial distribution of secondary electrons with respect to their geminate partners possesses a heavy, non-Gaussian tail at larger separations and has a dependence on the energy of the primary ionization electron. Here, we discuss the potential application of this result to pulse shape analysis for particle detection and discrimination.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Running the gamut of high energy nuclear collisions

We present calculations of bulk properties and multiparticle correlations in a large variety of collision systems within a hybrid formalism consisting of IP-Glasma initial conditions, Music viscous relativistic hydrodynamics, and UrQMD microscopic hadronic transport. In particular, we study heavy ion collisions at the Large Hadron Collider (LHC), including Pb + Pb, Xe + Xe, and O + O collisions, and Au + Au, U + U, Ru + Ru, Zr + Zr, and O + O collisions at the Relativistic Heavy Ion Collider (RHIC). We further study asymmetric systems, including p + Au, d + Au, 3 He + Au, and p + Pb collisions at various energies as well as p+p collisions at 0.5 and 13 TeV. Here, we describe experimental observables in all heavy ion systems well with one fixed set of parameters, validating the energy and system dependence of the framework. As a result, many observables in the smaller systems are also well described, although they test the limits of the model.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Asymmetric jet shapes with two-dimensional jet tomography

Two-dimensional (2D) jet tomography is a promising tool to study jet medium modification in high-energy heavy-ion collisions. It combines gradient (transverse) and longitudinal jet tomography for selection of events with localized initial jet production positions. It exploits the transverse asymmetry and energy loss that depend, respectively, on the transverse gradient and jet path length inside the quark-gluon plasma (QGP). In this study, we employ 2D jet tomography to study medium modification of the jet shape of γ -triggered jets within the linear Boltzmann transport (LBT) model for jet propagation in heavy-ion collisions. Our results show that jets with small transverse asymmetry ( A N n ⃗ ) or small γ -jet asymmetry ( x J γ = p T jet / p T γ ) exhibit a broader jet shape than those with larger A N n ⃗ or x J γ , since the former are produced at the center and go through longer path lengths while the later are off center and close to the surface of the QGP fireball. In events with finite values of A N n ⃗ , jet shapes are asymmetric with respect to the event plane. Hard partons at the core of the jet are deflected away from the denser region while soft partons from the medium response at large angles flow toward the denser part of QGP. Future experimental measurements of these asymmetric features of the jet shape can be used to study the transport properties of jets and medium responses. Published by the American Physical Society 2024

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Quasiclassical evaluation of gluon saturation induced helicity effects

At sub-eikonal order in the high-energy limit, helicity dependences are generally contained in the transverse components of the gluon field. In the gluon saturation regime, novel helicity effects arise from the nonlinear interaction between the eikonal-order longitudinal gluon field and the sub-eikonal-order transverse gluon field. We derive this saturation induced helicity-dependent field both by solving the classical Yang-Mills equations and through direct diagrammatic calculations. Our analysis shows that the saturation induced helicity effect is intrinsically a two-particle (or multiparticle) correlation effect, rather than a single-particle distribution effect. Furthermore, we evaluate this effect in the context of double-spin asymmetry for incoherent diffractive dijet production in longitudinally polarized electron-nucleus collisions, using a simplified helicity-extended McLerran-Venugopalan model. We find that the saturation induced helicity effect further suppresses the back-to-back peak in the dijet azimuthal angle correlation, with a magnitude comparable to that of the direct helicity effect. This gluon saturation induced helicity effect may offer a novel avenue to probe gluon saturation in polarized collisions. Published by the American Physical Society 2025

Li, Ming (ORCID:0000000195509691)↗
DOE OSTI2021

Enhanced Coherence in Superconducting Circuits via Band Engineering

In superconducting circuits interrupted by Josephson junctions, the dependence of the energy spectrum on offset charges on different islands is 2e periodic through the Aharonov-Casher effect and resembles a crystal band structure that reflects the symmetries of the Josephson potential. We show that higher-harmonic Josephson elements described by a cos(2φ) energy-phase relation provide an increased freedom to tailor the shape of the Josephson potential and design spectra featuring multiplets of flat bands and Dirac points in the charge Brillouin zone. Flat bands provide noise-insensitive energy levels, and consequently, engineering band pairs with flat spectral gaps can help improve the coherence of the system. We discuss a modified version of a flux qubit that achieves, in principle, no decoherence from charge noise and introduce a flux qutrit that shows a spin-1 Dirac spectrum and is simultaneously quite robust to both charge and flux noise.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗