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At least 865 records · Page 48
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Understanding baryon stopping at the BNL Relativistic Heavy Ion Collider top energies

The nucleon exhibits a rich internal structure governed by quantum chromodynamics (QCD), where its electric charge arises from valence quarks, while its spin and mass emerge from complex interactions among valence quarks, sea (anti)quarks, and gluons. At the advent of QCD, an alternative hypothesis emerged suggesting, at high energies, the transport of a nucleon's baryon number could be traced by a nonperturbative configuration of gluon fields connecting its three valence quarks, forming a 𝑌-shaped topology known as the gluon junction. Recent measurements by the STAR experiment are compatible with this scenario. In light of these measurements, this study aims to explore the mechanisms of baryon transport in high-energy nuclear collisions using the pythia-8 framework, which incorporates a state-of-the-art hadronization model with advanced color flow (CF) and color reconnection (CR) mechanisms that mimic signatures of a baryon junction. Within this model setup, we investigate (i) the rapidity slope of the net-baryon distributions in photon-included processes (𝛾 + 𝑝) and (ii) baryon over charge transport in the isobaric (Ru + Ru and Zr + Zr) collisions. Our study highlights the importance of the CF and CR mechanisms in pythia-8, which play a crucial role in baryon transport. The results show that the CF and CR schemes significantly affect the isobaric baryon-to-charge ratio, leading to different predictions for baryon stopping and underscoring the need to account for CF and CR effects in comparisons with experimental measurements.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Mechanically and electrically tunable Rashba-Edelstein effect in ferroelectric semiconductors, CsGe⁢𝑋 3 (𝑋 = I, Br, Cl)

The ability of materials to convert charge current into spin current is fundamental to many spintronics applications. One means of realizing this conversion is via Rashba-Edelstein effect (REE). Using density functional theory simulations, we predict that REE can be induced in the recently discovered family of semiconducting ferroelectrics, CsGe⁢𝑋 3 (𝑋 = I, Br, Cl). The effect is quantified through Rashba-Edelstein coefficients, 𝜒 𝑥⁢𝑦 =−𝜒 𝑦⁢𝑥 , which are nonzero in valence and conduction bands. The largest values, obtained for CsGeI 3 , are 3.45 × 10 10 $\frac{ℏ}{Λ cm}$ and 0.97 × 10 10 $\frac{ℏ}{Λ cm}$ in the conduction and valence bands, respectively. The values are comparable to, and sometimes exceed, those of other inorganic materials, although the maximal values occur away from the band edges. The coefficients' sign couples to the direction of spontaneous polarization, offering opportunities for nonvolatile spin current manipulation via external electric field. Furthermore, these coefficients are highly tunable through strain engineering owing to strain-induced variations in spin textures and energy isosurfaces. Specifically, 𝜒 in the valence band of CsGeI 3 is enhanced to 3.61 × 10 10 $\frac{ℏ}{Λ cm}$ under 5% biaxial strain. Given this potential, we synthesized CsGeI 3 to validate our simulation structure and found excellent agreement between experiment and simulation, thereby allowing extrapolation of our findings to practically significant temperatures. Furthermore, our study identifies promising materials for nonvolatile, multifunctional spintronic applications.

Electronic structure↗
DOE OSTI2020

Photoabsorption, photoionization, and Auger processes at the carbon K edge in C H 3 I

The dynamics of photoabsorption, photoionization, and the associated Auger decay have been investigated at the carbon K edge in methyl iodide (CH 3 I) using linearly polarized synchrotron radiation. Ion yield measurements were used to investigate transitions in the pre-edge region due to excitations into either unoccupied valence or Rydberg states. The assignment of these transitions was achieved through comparison with theoretical x-ray absorption spectra calculated using time-dependent density functional theory, within the Tamm-Dancoff approximation. Several of the Rydberg states belonging to series converging onto the C1s ionization limit exhibit significant vibrational structure that is also interpreted using theoretical calculations. The C1s in CH 3 I photoelectron spectrum was measured, and the observed vibrational structure was assigned with the aid of theoretical predictions. Polarization dependent, resonantly excited, valence shell photoelectron spectra were recorded at photon energies coinciding with the C1s → σ*, C1s → 6sa1 and C1s → 6pe transitions in CH 3 I , thereby allowing photoelectron angular distributions to be determined. The nonresonantly excited C(KVV) Auger electron spectrum was measured and some of the features observed at high kinetic energies were attributed to transitions into valence orbitals possessing significant iodine character. The contributions of participator and spectator Auger decay to the resonantly excited photoelectron spectra have been assessed. The influence of participator decay appears minor whereas spectator decay results in the enhanced population of satellite states.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2015

Configuration-interaction many-body-perturbation-theory energy levels of four-valent Si i

The mixed configuration-interaction (CI) many-body-perturbation-theory method is accurate in divalent atoms. In more complex atoms, with the number of valence electrons it becomes progressively more difficult to saturate CI space. Here in this study, a four-valence electron atom, Si i, is considered. It is found that by using a relatively small cavity of 30 a.u. and by choosing carefully configuration space, it is possible to obtain quite accurate agreement between the theory and experiment. After subtraction of systematic shifts of 481 and -426 cm -1 for the lowest even and odd states, respectively, the deviation between theory and experiment becomes at the level of 100 cm -1 . Finally, this agreement is comparable to that in divalent atoms where the CI saturation has been achieved. It is anticipated that the approach can also give good results for atoms with more valence electrons to be considered in the future.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Comparison of interband related optical transitions and excitons in ZnGeN 2 and GaN

The optical dielectric function of ZnGeN 2 is calculated from the interband transitions using the energy bands calculated in the quasiparticle self-consistent (QS)GW^ method using two different levels of approximation: the independent particle approximation (IPA) and the Bethe-Salpeter Equation (BSE) approach. The first allows us to relate peaks in ε 2 to specific bands and k-points but does not include electron-hole interaction effects. The second includes electron-hole interaction or excitonic effects. The corresponding changes in the shape of ε 2 (ω) are found to be similar to those in GaN. The screened Coulomb interaction W^ is here calculated including electron-hole interactions in the polarization function and gives a band structure already going beyond the random phase approximation. The static dielectric constants including only electronic screening, commonly referred to as ε∞ , were calculated separately by extrapolating the wave vector dependent macroscopic dielectric function in the long-wavelength limit. Below the quasiparticle gap, we find three bound excitons optically active for different polarization. The convergence of these bound excitons with respect to the density of the k-mesh used in the BSE is studied and found to require a fine mesh. It is also found that these bound excitons originate from only the lowest conduction band and the top three valence bands. To incorporate the lattice screening, we include a scaling factor (ε∞/ε 0 ) 2 , which allows us to obtain exciton binding energies of the correct order of magnitude similar to those in GaN. Here, the excitons are related to each of the three fold split valence bands and the splittings of the latter are also studied as function of strain. Finally, a relation between the anisotropic effective masses and the valence band splitting is pointed out and explained.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Application of the bounds-analysis approach to arsenic and gallium antisite defects in gallium arsenide

The As antisite in GaAs (AsGa) has been the subject of numerous experimental and theoretical studies. Recent density-functional-theory (DFT) studies report results in good agreement with experimental data for the +2, +1, and 0 charge states of the stable EL2 structure, the 0 charge state of the metastable EL2* structure, and the activation energy to transform from EL2* to EL2 in the 0 charge state. However, these studies did not report results for EL2* in the -1 charge state. In this paper, we report new DFT results for the +2, +1, 0, and -1 charge states of AsGa, obtained using a semilocal exchange-correlation functional and interpreted using a bounds-analysis approach. In good agreement with experimental data, we find a -1/0 EL2* level 0.06 eV below the conduction-band edge and an activation energy of 0.05 eV to transform from EL2* to EL2 in the -1 charge state. While the Ga antisite in GaAs (GaAs) has not been studied as extensively as AsGa, experimental studies report three charge states (-2, -1, 0) and two levels (-2/-1, -1/0) close to the valence-band edge. Recent DFT studies report the same charge states, but the levels are found to be well-separated from the valence-band edge. To resolve this disagreement, we performed new DFT calculations for GaAs and interpreted them using a bounds analysis. The analysis identified the -1 and 0 charge states as hole states weakly bound to a highly-localized -2 charge state. Moreover, the -2/-1, -1/0 levels were found to be near the valence-band edge, in good agreement with the experimental data.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Interface properties and built-in potential profile of a LaCr O 3 / SrTi O 3 superlattice determined by standing-wave excited photoemission spectroscopy

LaCrO 3 (LCO)/SrTiO 3 (STO) heterojunctions are intriguing due to a polar discontinuity along [001], exhibiting two distinct and controllable charged interface structures [(LaO) + /(TiO 2 ) 0 and (SrO) 0 /(CrO 2 ) - ] with induced polarization, and a resulting depth-dependent potential. In this study, we have used soft- and hard-x-ray standing-wave excited photoemission spectroscopy (SW-XPS) to quantitatively determine the elemental depth profile, interface properties, and depth distribution of the polarization-induced built-in potentials. We observe an alternating charged interface configuration: a positively charged (LaO) + /(TiO 2 ) 0 intermediate layer at the LCO top /STO bottom interface and a negatively charged (SrO) 0 /(CrO 2 ) - intermediate layer at the STO top /LCO bottom interface. Using core-level SW data, we have determined the depth distribution of species, including through the interfaces, and these results are in excellent agreement with scanning transmission electron microscopy and electron energy-loss spectroscopy mapping of local structure and composition. SW-XPS also enabled deconvolution of the LCO and STO contributions to the valence-band (VB) spectra. Using a two-step analytical approach involving first SW-induced core-level binding-energy shifts and then VB modeling, the variation in potential across the complete superlattice is determined in detail. As a result, this potential is in excellent agreement with density functional theory models, confirming this method as a generally useful tool for interface studies.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Neutron-proton pairing correction in the extended isovector and isoscalar pairing model

An extended O ST (8) model with multi j-orbits is constructed based on the angular momentum decomposition with “pseudo”-spin S for valence nucleons in a j-orbit. It is shown that the isovector S = 0 and T=1 pairs are exactly the J=0 and T=1 pairs in a given j-orbit, while the isoscalar S = 1 pairs are linear combinations of J=odd pairs, with which the pairing Hamiltonian can be used to estimate isovector and isoscalar pairing interactions. As an example of the model application, some low-lying J = 0 + level energies of even-even and odd-odd A=18 – 28 nuclei up to the half-filling in the ds-shell above the 16 O core are fit by the model and compared with the fitting results of the same Hamiltonian in the O LST (8) form. It has been verified from the fitting of both the models that the isoscalar pairing interaction can be neglected in the lower energy part of the spectra of these ds-shell nuclei as far as binding energies and a few J=0 + excited levels of these nuclei are concerned. With the mean-field plus isovector pairing interaction only, neutron-neutron, proton-proton, and neutron-proton pairing contributions at the ground or the lowest J=0 + state of these nuclei are estimated. It is shown that the isovector np-pairing contribution to the binding in the odd-odd N=Z nuclei is systematically larger than that in the even-even nuclei. Furthermore, the isoscalar np-pair content at the lowest J=0+ state of these nuclei is also estimated. In both the O ST (8) and O LST (8) models, it is clearly shown that the isoscalar-pair content in the lowest J=0 + state of the N=Z and N=Z±2 nuclei increases with increasing of the valence nucleons, especially in those even-even nuclei, which indicates the isoscalar pairing correlation to be of importance at low-lying states of N=Z and N=Z±2 nuclei, especially in those even-even nuclei with more valence nucleons up to the half-filling, even though the isoscalar pairing interaction is negligible.

20 ≤ A ≤ 38↗
DOE OSTI2024

Cross-shell excited configurations in the structure of 34 Si

The cross-shell excited states of 34 Si have been investigated via β decays of the 4 − ground state and the 1 + isomeric state of 34 Al. Since the valence protons and valence neutrons occupy different major shells in the ground state as well as the intruder 1 + isomeric state of 34 Al, intruder levels of 34 Si are populated via allowed β decays. Spin assignments to such intruder levels of 34 Si were established through γ-γ angular correlation analysis for the negative-parity states. The configurations of such intruder states play crucial roles in our understanding of the N = 20 shell gap evolution. A configuration interaction model derived from the FSU Hamiltonian was utilized in order to interpret the intruder states in 34 Si. Furthermore, shell model interaction derived from a more fundamental theory with the valence space in medium similarity renormalization group method was also employed to interpret the structure of 34 Si.

20 ≤ A ≤ 38↗
DOE OSTI2017

First-excited state g factor of Te 136 by the recoil in vacuum method

The g factor of the first 2 + state of radioactive 136 Te with two valence protons and two valence neutrons beyond double-magic 132 Sn has been measured by the recoil in vacuum (RIV) method. The lifetime of this state is an order of magnitude longer than the lifetimes of excited states recently measured by the RIV method in Sn and Te isotopes, requiring a new evaluation of the free-ion hyperfine interactions and methodology used to determine the g factor. In this paper, the calibration data are reported and the analysis procedures are described in detail. The resultant g factor has a similar magnitude to the g factors of other nuclei with an equal number of valence protons and neutrons in the major shell. However, an unexpected trend is found in the g factors of the N = 84 isotones, which decrease from 136 Te to 144 Nd. Finally, shell model calculations with interactions derived from the CD Bonn potential show good agreement with the g factors and E2 transition rates of 2 + states around 132 Sn, confirming earlier indications that 132 Sn is a good doubly magic core.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

Nucleon tensor form factors at large N c

We investigate nucleon tensor form factors in the large- N c limit. In this picture, the nucleon emerges as a state of the N c valence quarks, which were bound by pion mean fields that were created by the presence of the valence quarks self-consistently. We find that the tensor charge ( g T u − d = 0.99 ) and the anomalous tensor magnetic moment ( κ T u + d = 7.61 ) are dominated by valence quarks, while the tensor quadrupole moment ( Q T u − d = − 7.02 ) shows significant sea quark effects. We examine how these quantities vary as the average size of the pion mean field is changed, showing interpolation between nonrelativistic quark and Skyrme limits. We also observe that g T u − d and κ T u + d depend weakly on the pion mass. In contrast, Q T u − d exhibits strong enhancement near the chiral limit. The numerical results are in good agreement with available lattice quantum chromodynamics (QCD) data and provide predictions for unmeasured quantities. Published by the American Physical Society 2025

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2017

Partonic structure of neutral pseudoscalars via two photon transition form factors

Here, the γγ* → η c,b transition form factors are computed using a continuum approach to the two valence-body bound-state problem in relativistic quantum field theory, and thereby unified with equivalent calculations of electromagnetic pion elastic and transition form factors. The resulting γγ* → η c form factor, G ηc (Q 2 ), is consistent with available data; significantly, at accessible momentum transfers, Q 2 G ηc (Q 2 ) lies well below its conformal limit. These observations confirm that the leading-twist parton distribution amplitudes of heavy-heavy bound states are compressed relative to the conformal limit. A clear understanding of the distribution of valence quarks within mesons thus emerges, a picture which connects Goldstone modes, built from the lightest quarks in nature, with systems containing the heaviest valence quarks that can now be studied experimentally, and highlights basic facts about manifestations of mass within the Standard Model.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2017

Möbius domain-wall fermions on gradient-flowed dynamical HISQ ensembles

We report on salient features of a mixed lattice QCD action using valence Möbius domain-wall fermions solved on the dynamical 𝑁 𝑓 = 2 + 1 + 1 highly improved staggered quark sea-quark ensembles generated by the MILC Collaboration. The approximate chiral symmetry properties of the valence fermions are shown to be significantly improved by utilizing the gradient-flow scheme to first smear the highly improved staggered quark configurations. The greater numerical cost of the Möbius domain-wall inversions is mitigated by the highly efficient QUDA library optimized for NVIDIA GPU accelerated compute nodes. We have created an interface to this optimized QUDA solver in Chroma. We provide tuned parameters of the action and performance of QUDA using ensembles with the lattice spacings 𝑎 ≃ {0.15,0.12,0.09} fm and pion masses 𝑚 𝜋 ≃ {310,220,130} MeV. We have additionally generated two new ensembles with 𝑎 ∼ 0.12 fm and 𝑚 𝜋 ∼ {400,350} MeV. Furthermore, with a fixed flow time of 𝑡 𝑔⁡𝑓 =1 in lattice units, the residual chiral symmetry breaking of the valence fermions is kept below 10% of the light quark mass on all ensembles, 𝑚 res ≲ 0.1 × 𝑚 𝑙 , with moderate values of the fifth dimension 𝐿 5 and a domain-wall height 𝑀 5 ≤ 1.3. As a benchmark calculation, we perform a continuum, infinite volume, physical pion and kaon mass extrapolation of 𝐹 𝐾 ±⁡ /𝐹 𝜋 ± and demonstrate our results are independent of flow time and consistent with the FLAG determination of this quantity at the level of less than one standard deviation.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Composite Fermi Liquid at Zero Magnetic Field in Twisted MoTe 2

Here, the pursuit of exotic phases of matter outside of the extreme conditions of a quantizing magnetic field is a long-standing quest of solid state physics. Recent experiments have observed spontaneous valley polarization and fractional Chern insulators in zero magnetic field in twisted bilayers of MoTe 2 , at partial filling of the topological valence band (ν =-2/3 and -3/5). We study the topological valence band at half filling, using exact diagonalization and density matrix renormalization group calculations. We discover a composite Fermi liquid (CFL) phase even at zero magnetic field that covers a large portion of the phase diagram near twist angle ~3.6°. The CFL is a non-Fermi liquid phase with metallic behavior despite the absence of Landau quasiparticles. We discuss experimental implications including the competition between the CFL and a Fermi liquid, which can be tuned with a displacement field. The topological valence band has excellent quantum geometry over a wide range of twist angles and a small bandwidth that is, remarkably, reduced by interactions. These key properties stabilize the exotic zero field quantum Hall phases. Finally, we present an optical signature involving “extinguished” optical responses that detects Chern bands with ideal quantum geometry.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Electronic structure of lanthanide scandates

Here, x-ray photoelectron spectroscopy, ultraviolet photoelectron spectroscopy, and density functional theory calculations were used to study the electronic structure of three lanthanide scandates: GdScO 3 , TbScO 3 , and DyScO 3 . X-ray photoelectron spectra simulated from first-principles calculations using a combination of on-site hybrid and GGA + U methods were found to be in good agreement with experimental x-ray photoelectron spectra. The hybrid method was used to model the ground state electronic structure and the GGA + U method accounted for the shift of valence state energies due to photoelectron emission via a Slater-Janak transition state approach. From these results, the lanthanide scandate valence bands were determined to be composed of Ln4 f , O2 p , and Sc3 d states, in agreement with previous work. However, contrary to previous work the minority Ln4 f states were found to be located closer to, and in some cases at, the valence band maximum. This suggests that minority Ln4 f electrons may play a larger role in lanthanide scandate properties than previously thought.

36 MATERIALS SCIENCE↗