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At least 613 records · Page 34
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Coupling between collective modes in the deformed 98 Zr nucleus: Insights from consistent HFB+QRPA calculations with the Gogny interaction

The Zirconium isotopes exhibit structural properties that present multiple challenges to nuclear theory. Investigations of the coupling present within isoscalar modes and within isovector modes are scarce but important for advancing our understanding of the microscopic picture of nuclei. To explore some of these underlying coupling features, and to test the predictive power of a state-of the-art nuclear structure approach, we provide a detailed analysis of the properties of 90,96,98Zr. This region includes a benchmarking case and offers insights into nuclear deformation phenomena. To investigate the coupling between collective modes in deformed nuclei, we focused our analysis on the ground and excited-state properties of these isotopes, employing a consistent approach with the axially-symmetric deformed Hartree-Fock-Bogoliubov (HFB) and the Quasiparticle Random Phase Approximation (QRPA) framework, both using the Gogny D1M force. This approach effectively describes both low-lying and giant-resonance states. We devoted special attention to the deformed 98Zr nucleus, where we confirm the existence of coupling between monopole and quadrupole excitations through the K π = 0 + QRPA components and demonstrate an analogous dipole-octupole coupling through the K π = 0 − and K π = 1 − components. Intrinsic transition densities and associ ated radial projections illustrate the coupling. Our work complements and extends earlier studies carried out using density-functional-based methods and notably, we included the complete Coulomb interaction also in the pairing fields, i.e. we treat terms exactly that are approximated in typical calculations that use the Gogny D1 and D2 interaction families.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Uncovering a CF 3 Effect on X‐ray Absorption Energies of [Cu(CF 3 ) 4 ] − and Related Copper Compounds by Using Resonant Diffraction Anomalous Fine Structure (DAFS) Measurements**

Abstract Understanding the electronic structures of high‐valent metal complexes aids the advancement of metal‐catalyzed cross coupling methodologies. A prototypical complex with formally high valency is [Cu(CF 3 ) 4 ] − (1), which has a formal Cu(III) oxidation state but whose physical analysis has led some to a Cu(I) assignment in an inverted ligand field model. Recent examinations of1by X‐ray spectroscopies have led previous authors to contradictory conclusions, motivating the re‐examination of its X‐ray absorption profile here by a complementary method, resonant diffraction anomalous fine structure (DAFS). From analysis of DAFS measurements for a series of seven mononuclear Cu complexes including1, here it is shown that there is a systematic trifluoromethyl effect on X‐ray absorption that blue shifts the resonant Cu K‐edge energy by 2–3 eV per CF 3 , completely accounting for observed changes in DAFS profiles between formally Cu(III) complexes like1and formally Cu(I) complexes like (Ph 3 P) 3 CuCF 3 (3). Thus, in agreement with the inverted ligand field model, the data presented herein imply that1is best described as containing a Cu(I) ion with d n count approaching 10.

Chemistry↗
DOE OSTI2023

Redox Mechanisms and Migration Tendencies in Earth-Abundant 0.7Li 2 MnO 3 ·0.3LiFeO 2 Cathodes: Coupling Spin-Resolved X-ray Absorption Near Edge and X-ray Absorption Fine Structure Spectroscopies

We report the use of iron 1s3p resonant X-ray emission processes to conduct spin-selective, high-energy resolution fluorescence detected X-ray absorption near-edge spectroscopy (HERFD-XANES) on an iron-containing, lithium- and manganese-rich, fully earth-abundant cathode material, Li 1.3 Mn 0.5 Fe 0.2 O 2 (0.7Li 2 MnO 3 ·0.3LiFeO 2 ). Coupling this technique with conventional Mn K-edge XANES and detailed extended X-ray absorption fine structure (EXAFS) analysis from both the Mn and Fe vantage points, we gain fundamental insights into the redox processes and migration tendencies of transition metals in this cathode material at the bulk level. We show that during the first charge, Fe 3+ undergoes oxidation to form Fe 4+ prior to the activation plateau. Toward the end of activation, a significant fraction of the iron is present as tetrahedral Fe 3+ . This observation reveals that iron migration from octahedral to tetrahedral sites and iron reduction are initiated during activation. Upon first discharge from the activated state, a continuous and overlapping reduction of both Fe and Mn is observed, with Fe largely restored back as an octahedrally coordinated Fe 3+ . The manganese local environment gradually changes to a distorted cooperative Jahn–Teller Mn 3+ structure during discharge, with the clear presence of two Mn–O as well as two Mn–Mn correlation distances at 2.0 V. The significant reduction of manganese in the very first discharge is distinctly different from that seen in typical nickel-based lithium-manganese-rich materials but is similar to that observed for pure Li 2 MnO 3 . In conclusion, these findings shed light on key structure–property correlations in the cathode material and point to a causative relationship between the redox mechanisms as well as structural changes endured by the material and relatively poor performance during extended electrochemical cycling.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Symmetry-violation-driven hysteresis loops as measurands for noise-resilient sensors

Sublinear resonant deviations from an exceptional point degeneracy (EPD) has been recently promoted as a sensing scheme. However, there is still an ongoing debate whether the sensitivity advantage is negated by an increase in fundamental noise – especially when active elements induce self-oscillations. In this case, nonlinearities are crucial in stabilizing amplifying modes and mitigating noise effects. A drawback is the formation of hysteresis loops that signal a transition to unstable modes. This can only be alleviated by precise cavity symmetry management. Here, utilizing two coupled nonlinear (RLC) tanks with balanced amplification and attenuation, we demonstrate that an explicit symmetry violation, induced by sweeping the resonant detuning of the (RLC) tanks, reveals a hysteresis loop near the EPD whose width scales sublinearly with the inter-tank coupling. Furthermore, our proposal re-envisions this disadvantageous feature as a sensing protocol with diverging sensitivity, enhanced signal-to-noise ratio, and self-calibration without requiring delicate symmetry control. As such, it opens new avenues in metrology as well as for optical/RF switching and triggering.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Miniaturized integrated spectrometer using a silicon ring-grating design

We introduce and experimentally demonstrate a miniaturized integrated spectrometer operating over a broad bandwidth in the short-wavelength infrared (SWIR) spectrum that combines an add-drop ring resonator narrow band filter with a distributed Bragg reflector (DBR) based broadband filter realized in a silicon photonic platform. The contra-directional coupling DBR filter in this design consists of a pair of waveguide sidewall gratings that act as a broadband filter (i.e., 3.9 nm). The re-directed beam is then fed into the ring resonator which functions as a narrowband filter (i.e., 0.121 nm). In this scheme the free spectral range (FSR) limitation of the ring resonator is overcome by using the DBR as a filter to isolate a single ring resonance line. The overall design of the spectrometer is further simplified by simultaneously tuning both components through the thermo-optic effect. Moreover, several ring-grating spectrometer cells with different central wavelengths can be stacked in cascade in order to cover a broader spectrum bandwidth. This can be done by centering each unit cell on a different center wavelength such that the maximum range of one-unit cell corresponds to the minimum range of the next unit cell. This configuration enables high spectral resolution over a large spectral bandwidth and high extinction ratio (ER), making it suitable for a wide variety of applications.

42 ENGINEERING↗
DOE OSTI2025

Search for electroweak-scale dijet resonances using trigger-level analysis with the ATLAS detector in 132 fb −1 of 𝑝⁢𝑝 collisions at $\sqrt{𝑠}$ = 13 TeV

This article reports on a search for dijet resonances using 132 fb −1 of 𝑝⁢𝑝 collision data recorded at $\sqrt{𝑠}$ = 13 TeV by the ATLAS detector at the Large Hadron Collider. The search is performed solely on jets reconstructed within the ATLAS trigger to overcome bandwidth limitations imposed on conventional single-jet triggers, which would otherwise reject data from decays of sub-TeV dijet resonances. Collision events with two jets satisfying transverse momentum thresholds of 𝑝 T ≥ 85 GeV and jet rapidity separation of |𝑦*| <0.6 are analysed for dijet resonances with invariant masses from 375 to 1800 GeV. A data-driven background estimate is used to model the dijet mass distribution from multijet processes. No significant excess above the expected background is observed. Upper limits are set at 95% confidence level on coupling values for a benchmark leptophobic axial-vector 𝑍′ model and on the production cross section for a new resonance contributing a Gaussian-distributed line-shape to the dijet mass distribution.

hadron colliders↗
DOE OSTI2021

J eff = $\frac{3}{2}$ metallic phase and unconventional superconductivity in GaTa 4 Se 8

By means of density functional theory plus dynamical mean-field theory (DFT+DMFT) calculations and resonant inelastic x-ray scattering (RIXS) experiments, we investigate the high-pressure phases of the spin-orbit-coupled Jeff = 3/2 insulator GaTa 4 Se 8 . Its metallic phase, derived from the Mott state by applying pressure, is found to carry J eff = 3/2 moments. The characteristic excitation peak in the RIXS spectrum maintains its destructive quantum interference of J eff at the Ta L2-edge up to 10.4 GPa. Our exact diagonalization based DFT+DMFT calculations including spin-orbit coupling also reveal that the J eff = 3/2 character can be clearly identified under high pressure. These results establish the intriguing nature of the correlated metallic magnetic phase, which represents the first confirmed example of J eff =3/2 moments residing in a metal. They also indicate that the pressure-induced superconductivity is likely unconventional and influenced by these J eff = 3/2 moments. Based on a self-energy analysis, we furthermore propose the possibility of doping-induced superconductivity related to a spin-freezing crossover.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Near-field radiative heat transfer between irregularly shaped dielectric particles modeled with the discrete system Green's function method

Near-field radiative heat transfer (NFRHT) between irregularly shaped dielectric particles made of SiO 2 and morphology characterized by Gaussian random spheres is studied. Particles are modeled using the discrete system Green's function (DSGF) approach, which is a volume integral numerical method based on fluctuational electrodynamics. This method is applicable to finite, three-dimensional objects, and all system interactions are defined independent of thermal excitation by a generalized system Green's function. The DSGF method is deemed suitable to model NFRHT between irregularly shaped particles after verification against the analytical solution for chains of two and three SiO 2 spheres. The NFRHT results reveal that geometric irregularity in particles leads to a reduction of the total conductance from that of comparable perfect spheres at vacuum separation distances smaller than the particle size, a regime in which NFRHT is a surface phenomenon. At vacuum separation distances larger than the particle size, NFRHT becomes a volumetric process, and the total conductance between irregularly shaped particles converges to that of comparable perfect spheres. Spectral analysis reveals, however, that particle irregularity leads to damping and broadening of resonances at all separation distances, thereby highlighting the importance of the DSGF method for spectral engineering in the near field. The reduced spectral coherence when particle size is larger than the vacuum separation distance is attributed to coupling of surface phonon-polaritons within the randomly generated, distorted particle features. For particle size smaller than the vacuum separation distance, resonance broadening and damping are linked with the multiple localized surface phonon modes supported by the composite spherical harmonic morphologies of the Gaussian random spheres. In conclusion, this paper has direct implications for thermal management of packed particle systems, with applications in radiative property control, electronics, energy conversion, and nanomanufacturing.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Coupling between collective modes in the deformed 98 Zr nucleus: Insights from consistent HFB + QRPA calculations with the Gogny interaction

The zirconium isotopes exhibit structural properties that present multiple challenges to nuclear theory. Investigations of the coupling present within isoscalar modes and within isovector modes are scarce but important for advancing our understanding of the microscopic picture of nuclei. To explore some of these underlying coupling features, and to test the predictive power of a state-of-the-art nuclear structure approach, we provide a detailed analysis of the properties of 90,96,98 Zr . This region includes a benchmarking case and offers insights into nuclear deformation phenomena. Here, to investigate the coupling between collective modes in deformed nuclei, we focused our analysis on the ground and excited-state properties of these isotopes, employing a consistent approach with the axially symmetric deformed Hartree-Fock-Bogoliubov (HFB) and the quasiparticle random phase approximation (QRPA) framework, both using the Gogny D1M force. This approach effectively describes both low-lying and giant-resonance states. We devoted special attention to the deformed 98 Zr nucleus, where we confirm the existence of coupling between monopole and quadrupole excitations through the 𝐾 𝜋 = 0 + QRPA components and demonstrate an analogous dipole-octupole coupling through the 𝐾 𝜋 = 0 − and 𝐾 𝜋 = 1 − components. Intrinsic transition densities and associated radial projections illustrate the coupling. Our work complements and extends earlier studies carried out using density-functional-based methods and notably, we included the complete Coulomb interaction also in the pairing fields, i.e., we treat terms exactly that are approximated in typical calculations that use the Gogny D1 and D2 interaction families.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Plasmonic hybrid core-shell (HyCoS) AgPt NP template hybridized with GQDs for SERS enhancement of 4-MBA and BT

Surface-enhanced Raman spectroscopy (SERS) is an attractive vibrational spectroscopic technique that can enable a non-destructive and ultra-sensitive detection down to the single-molecule level. Herein, a novel hybrid SERS platform is developed based on hybrid core-shell (HyCoS) AgPt nanoparticles (NPs) and graphene quantum dots (GQDs) for the enhancement of Raman vibration of 4-mercaptobenzoic acid (4-MBA) and benzenethiol (BT). The unique design of HyCoS AgPt NPs induces strong electromagnetic mechanism (EM) enhancement through the amplification of electromagnetic fields by the excitation of high-density surface plasmons and hot spots. Superior localized surface plasmon resonance (LSPR) is generated by the AgPt core-shell and background Ag NP coupling, which is systematically investigated by the optical properties and FDTD simulations. The background Ag NPs can further increase the coverage of metallic NPs, leading to higher-density hot spots and enhanced SERS response. At the same time, GQDs can provide plentiful accessible edges for the charge transfer to the HOMO and LUMO of 4-MBA and BT based on the chemical mechanism (CM) enhancement. The mixing approach of GQDs and target molecules on the HyCoS AgPt NPs can significantly amplify the Raman signals via the strong adsorption of probe molecules by the π – π interaction. The enhancement factors of proposed SERS platform can reach ~107 and ~105 for the 4-MBA and BT respectively.

36 MATERIALS SCIENCE↗
DOE OSTI2025

A compact electromagnetic neutron nutator for precise neutron spin manipulation

A superconducting electromagnetic nutator (EMN) capable of generating a magnetic field vector along an arbitrary direction on a 2D plane has been designed. Its performance in precisely manipulating the neutron polarization vector has been tested at the HB2-D polarized development beamline at the High Flux Isotope Reactor. Unlike mechanical nutators that require physical handling or motor-driven actuation to rotate the magnetic field, the magnitude and orientation of the magnetic field produced by the EMN can be controlled electromagnetically. Further, the compact design (~15 mm depth, not including cryogenic housing) of this device ensures ease of coupling within existing superconducting neutron spin manipulation devices, such as magnetic Wollaston prisms (MWP), resonant radio frequency (RF) flippers, spherical neutron polarimetry (SNP) devices, etc.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2024

Search for pair production of boosted Higgs bosons via vector-boson fusion in the $b$$\overline{b}$$b$$\overline{b}$ final state using $pp$ collisions at $\sqrt{s}$ = 13 TeV with the ATLAS detector

A search for Higgs boson pair production via vector-boson fusion is performed in the Lorentz-boosted regime, where a Higgs boson candidate is reconstructed as a single large-radius jet, using 140 fb−1 of proton–proton collision data at $\sqrt{s}$ = 13 TeV recorded by the ATLAS detector at the Large Hadron Collider. Only Higgs boson decays into bottom quark pairs are considered. The search is particularly sensitive to the quartic coupling between two vector bosons and two Higgs bosons relative to its Standard Model prediction, K 2V . This study constrains K 2V to 0.55 < K 2V < 1.49 at the 95% confidence level. The value K 2V = 0 is excluded with a significance of 3.8 standard deviations with other Higgs boson couplings fixed to their Standard Model values. A search for new heavy spin-0 resonances that would mediate Higgs boson pair production via vector-boson fusion is carried out in the mass range of 1–5 TeV for the first time under several model and decay-width assumptions. No significant deviation from the Standard Model hypothesis is observed and exclusion limits at the 95% confidence level are derived.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Highly Sensitive Measurements of Methylene Dynamics With a Frequency-Selective Double-Quantum Sideband Method

Probing the fast dynamics of surface sites using NMR spectroscopy is highly challenging owing to the sites’ high dilution and the difficulties often associated with isotopic enrichment. Intra-CH 2 1 H- 1 H dipolar couplings are ideal probes of motions given that they only involve 1 H’s and the tensor has a well-defined size and orientation. Here, we introduce a frequency-selective variant of the double-quantum sideband method to measure like-spin 1 H- 1 H dipolar coupling constants. The experiment dramatically reduces the instrument time required to measure dynamically-averaged intra-CH 2 dipolar couplings. We demonstrate the performance of the sequence using silica-supported silanes as model highly-mobile surface species.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Low-Frequency Oscillations in Optical Measurements of Metal-Nanoparticle Vibrations

Time-resolved optical measurements of vibrating metal nanoparticles have been used extensively to probe the ultrafast mechanical properties of the nanoparticles and of the surrounding liquid, but nearly all investigations so far have been limited to the linear regime. Herein, we report the observation of a low-frequency oscillating signal in transient-absorption measurements of nanoparticles with octahedral gold cores and cubic silver shells; the signal appears at the difference of two mechanical vibrational frequencies in the particles, suggesting a nonlinear mixing process. We tentatively attribute this proposed mixing to a nonlinear coupling between a vibrational mode of the nanoparticle and its optical-frequency plasmon resonance. The optimization of this nonlinear transduction may enable high-efficiency opto-mechanical frequency mixing in the GHz-THz frequency regime.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2021

Bulk Production of Any Ratio 12 C: 13 C Turbostratic Flash Graphene and Its Unusual Spectroscopic Characteristics

As graphene enjoys worldwide research and deployment, the biological impact, geologic degradation, environmental retention, and even some physical phenomena remain less well studied. Bulk production of 13 C-graphene yields a powerful route to study all of these questions. Gram scale synthesis of high quality and high purity turbostratic flash graphene with varying amounts of 13 C-enrichment, from 5% to 99% is reported here. Here, the material is characterized by solid state nuclear magnetic resonance spectroscopy, Raman spectroscopy, infrared (IR) spectroscopy, X-ray photoelectron spectroscopy and inductively coupled plasma mass spectrometry. Notably, an unusual enhancement in the Raman spectroscopic D’ peak is observed, resulting from the modification in vibrational frequency through isotopic enrichment favoring intravalley phonon scattering modes. While the IR absorbance spectrum of graphene is for the most part silent, we prepare here 13 C-enhanced graphene samples that show a large aromatic 12 C= 13 C stretch that reveals this IR-active mode.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2022

Trade off-free entanglement stabilization in a superconducting qutrit-qubit system

Abstract Quantum reservoir engineering is a powerful framework for autonomous quantum state preparation and error correction. However, traditional approaches to reservoir engineering are hindered by unavoidable coherent leakage out of the target state, which imposes an inherent trade off between achievable steady-state state fidelity and stabilization rate. In this work we demonstrate a protocol that achieves trade off-free Bell state stabilization in a qutrit-qubit system realized on a circuit-QED platform. We accomplish this by creating a purely dissipative channel for population transfer into the target state, mediated by strong parametric interactions coupling the second-excited state of a superconducting transmon and the engineered bath resonator. Our scheme achieves a state preparation fidelity of 84% with a stabilization time constant of 339 ns, leading to a 54 ns error-time product in a solid-state quantum information platform.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Robust charge-density-wave correlations in the electron-doped single-band Hubbard model

There is growing evidence that the hole-doped single-band Hubbard and t–J models do not have a superconducting ground state reflective of the high-temperature cuprate superconductors but instead have striped spin- and charge-ordered ground states. Nevertheless, it is proposed that these models may still provide an effective low-energy model for electron-doped materials. Here we study the finite temperature spin and charge correlations in the electron-doped Hubbard model using quantum Monte Carlo dynamical cluster approximation calculations and contrast their behavior with those found on the hole-doped side of the phase diagram. We find evidence for a charge modulation with both checkerboard and unidirectional components decoupled from any spin-density modulations. These correlations are inconsistent with a weak-coupling description based on Fermi surface nesting, and their doping dependence agrees qualitatively with resonant inelastic x-ray scattering measurements. Our results provide evidence that the single-band Hubbard model describes the electron-doped cuprates.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Symmetric carbon tetramers forming spin qubits in hexagonal boron nitride

Abstract Point defect quantum bits in semiconductors have the potential to revolutionize sensing at atomic scales. Currently, vacancy-related defects are at the forefront of high spatial resolution and low-dimensional sensing. On the other hand, it is expected that impurity-related defect structures may give rise to new features that could further advance quantum sensing in low dimensions. Here, we study the symmetric carbon tetramer clusters in hexagonal boron nitride and propose them as spin qubits for sensing. We utilize periodic-DFT and quantum chemistry approaches to reliably and accurately predict the electronic, optical, and spin properties of the studied defect. We show that the nitrogen-centered symmetric carbon tetramer gives rise to spin state-dependent optical signals with strain-sensitive intersystem crossing rates. Furthermore, the weak hyperfine coupling of the defect to their spin environments results in a reduced electron spin resonance linewidth that can enhance sensitivity.

Chemistry↗