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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

High-field/high-frequency electron spin resonances of Fe-doped β − Ga 2 O 3 by terahertz generalized ellipsometry: Monoclinic symmetry effects

We demonstrate detection and measurement of electron paramagnetic spin resonances (EPR) of iron defects in β − Ga 2 O 3 utilizing generalized ellipsometry at frequencies between 110 and 170 GHz. The experiments are performed on an Fe-doped single crystal in a free-beam configuration in reflection at 45 ∘ and magnetic fields between 3 and 7 T. In contrast with low-field, low-frequency EPR measurements, we observe all five transitions of the s = 5 / 2 high-spin state Fe 3 + simultaneously. We confirm that ferric Fe 3 + is predominantly found at octahedrally coordinated Ga sites. We obtain the full set of fourth-order monoclinic zero-field splitting parameters for both octahedrally and tetrahedrally coordinated sites by employing measurements at multiple sample azimuth rotations. The capability of high-field EPR allows us to demonstrate that simplified second-order orthorhombic spin Hamiltonians are insufficient, and fourth-order terms as well as consideration of the monoclinic symmetry are needed. These findings are supported by computational approaches based on density-functional theory for second-order and on ligand-field theory for fourth-order parameters of the spin Hamiltonian. Terahertz ellipsometry is a way to measure spin resonances in a cavity-free setup. Its possibility of varying the probe frequency arbitrarily without otherwise changing the experimental setup offers unique means of truly disentangling different components of highly anisotropic spin Hamiltonians. Published by the American Physical Society 2024

Materials Science↗
DOE OSTI2025

Magnetic excitations in Nd 𝑛+1⁢ Ni 𝑛⁢ O 3⁢𝑛+1 Ruddlesden-Popper nickelates observed via resonant inelastic x-ray scattering

Magnetic interactions are thought to play a key role in the properties of many unconventional superconductors, including cuprates, iron pnictides, and square-planar nickelates. Superconductivity was also recently observed in the bilayer and trilayer Ruddlesden-Popper nickelates, the electronic structure of which is expected to differ from that of cuprates and square-planar nickelates. Here we study how electronic structure and magnetic interactions evolve with the number of layers, 𝑛, in thin film Ruddlesden-Popper nickelates Nd 𝑛+1 ⁢Ni 𝑛 ⁢O 3⁢𝑛+1 with 𝑛 = 1,3, and 5 using resonant inelastic x-ray scattering (RIXS). The RIXS spectra are consistent with a high-spin |3⁢𝑑 8 ⁢ $\underline{𝐿}$⟩ electronic configuration, resembling that of La 2−𝑥 ⁢Sr 𝑥 ⁢NiO 4 and the parent perovskite, NdNiO 3 . The magnetic excitations soften to lower energy in the structurally self-doped, higher-𝑛 films. In conclusion, our observations confirm that structural tuning is an effective route for altering electronic properties, such as magnetic superexchange, in this prominent family of materials.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Neutron transfer reactions on the ground state and isomeric state of a 130 Sn beam

The structure of nuclei around the neutron-rich nucleus 132 Sn is of particular interest due to the vicinity of the Z = 50 and N = 82 shell closures and the r-process nucleosynthetic path. Four states in 131 Sn with a strong single-particle-like component have previously been studied via the (d,p) reaction, with limited excitation energy resolution. Here, the 130 Sn( 9 Be, 8 Be) 131 Sn and 130 Sn( 13 C, 12 C) 131 Sn single-neutron transfer reactions were performed in inverse kinematics at the Holifield Radioactive Ion Beam Facility using particle-γ coincidence spectroscopy. The uncertainties in the energies of the single-particle-like states have been reduced by more than an order of magnitude using the energies of γ rays. The previous tentative J π values have been confirmed. Decays from high-spin states in 131 Sn have been observed following transfer on the isomeric component of the 130 Sn beam. The improved energies and confirmed spin-parities of the p-wave states important to the r-process lead to direct-semidirect cross-sections for neutron capture on the ground state of 130 Sn at 30 keV that are in agreement with previous analyses. A similar assessment of the impact of neutron-transfer on the isomer would require significant nuclear structure and reaction theory input. There are few measurements of transfer reaction on isomers, and this is the first on an isomer in the 132 Sn region.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

New collective structures in Au 179 and their implications for the triaxial deformation of the Pt 178 core

The extremely neutron-deficient isotope 179 Au has been studied by a combination of in-beam γ-ray and isomeric-decay spectroscopy. For in-beam spectroscopy, the recoil-isomer tagging technique was employed, using the known 3/2 – , T 1/2 = 328 ns isomer. A new rotational band, associated with the unfavored signature band of the 1⁢ℎ 9/2 ⊕2f⁢ 7/2 proton-intruder configuration, was revealed. A previously unknown, high-spin isomeric state with an excitation energy of 1743(17) keV and T 1/2 = 2.16⁢(8) ⁢µs was discovered. Five decay paths were identified, some of them feeding previously unknown non-yrast excited states, associated with the 1⁢i 13/2 proton-intruder configuration. Calculations based on the particle-plus-triaxial-rotor model were performed to interpret the data. On the basis of these calculations, the new 1⁢ℎ 9/2 ⊕2f 7/2 rotational band is interpreted as due to triaxial deformation of the underlying configuration with β 2 ≈ 0.26 and γ ≈ 27°. In conclusion, observed non-yrast states of the positive-parity 1i 13/2 intruder configuration are interpreted as due to triaxial deformation with β 2 ≈ 0.26 and γ ≈ 20°.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Spin-parities of subthreshold resonances in the 18 F(p, α) 15 reaction

The 18 F(p,α) 15 O reaction is key to determining the 18 F abundance in classical novae. However, the cross section for this reaction has large uncertainties at low energies largely caused by interference effects. In this work, we resolve a longstanding issue with unknown spin-parities of subthreshold states in 19 Ne that reduces these uncertainties. The 20 Ne( 3 He, 4 He) 19 Ne neutron pick-up reaction was used to populate 19 Ne excited states, focusing on the energy region of astrophysical interest (≈ 6 – 7 MeV). The experiment was performed at the Triangle Universities Nuclear Laboratory using the high resolution Enge split-pole magnetic spectrograph. Spins and parities were found for states in the astrophysical energy range. In particular, the state at 6.133 MeV ($E^{cm}_{r}$ = –277 keV) was found to have spin and parity of 3/2 + and we confirm the existence of an unresolved doublet close to 6.288 MeV ($E^{cm}_{r}$ = –120 keV) with J π = 1/2 + and a high-spin state. Using these results, we demonstrate a significant factor of two decrease in the reaction rate uncertainties at nova temperatures.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Coexistence of single-particle and collective excitation in Ni 61

Here, the high-spin states in 61 Ni have been studied using the fusion evaporation reaction, 50 Ti( 14 C, 3n) 61 Ni at an incident beam energy of 40 MeV. A Compton suppressed multi-HPGe detector setup, consisting of six clover detectors and three single-crystal HPGe detectors, was used to detect the de-exciting $\gamma$ rays from the excited states. The level scheme has been extended up to an excitation energy of 12.8 MeV and a tentative J π =35/2 + . The low-lying negative parity levels are found to be generated by single-particle excitation within the fp shell and also excitations to the g 9/2 orbitals as explained well with shell model calculations using the GXPF1Br+V MU (modified) interaction. Two rotational structures of regular E2 sequences with small to moderate axial deformation have been established at higher excitation energy. Most interestingly, two sequences of M1 transitions are reported for the first time and described as magnetic rotational bands. The shears mechanism for both the bands can be described satisfactorily by the geometrical model. The shell model calculation involving the cross shell excitation beyond the fp shell well reproduce the M1 and E2 sequences. The shell model predicted B(M1) values for the magnetic rotational band B1 show the decreasing trend with spin as expected with closing of the shears.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

New insights into backbending in the symmetry-adapted shell-model framework

Here we provide insights into the backbending phenomenon within the symmetry-adapted framework which naturally describes the intrinsic deformation of atomic nuclei. For 20 Ne, the canonical example of backbending in light nuclei, the ab initio symmetry-adapted no-core shell model shows that while the energy spectrum replicates the backbending from experimental energies under the rotor-model assumption, there is no change in the intrinsic deformation or intrinsic spin of the yrast band around the backbend. For the traditional example of 48 Cr, computed in the valence shell with empirical interactions, we confirm a high-spin nucleus that is effectively near-spherical, in agreement with previous models. However, we find that this spherical distribution results, on average, from an almost equal mixing of deformed prolate shapes with deformed oblate shapes. Microscopic calculations confirm the importance of spin alignment and configuration mixing, but surprisingly unveil no anomalous increase in moment of inertia. Furthermore, this finding opens the path toward further understanding the rotational behavior and moment of inertia of medium-mass nuclei.

20 ≤ A ≤ 38↗
DOE OSTI2024

Observation of collective modes of excitations in 59 Co, 59 Ni, and 61 Co and the influence of the $g_{9/2}$ orbital

High-spin states in 59 Co (Z = 27), 59 Ni (Z = 28), and 61 Co have been populated by the fusion evaporation reactions, 48 Ti( 14 C, p2n ) 59 Co, 48 Ti( 14 C, 3 n ) 59 Ni, and 50 Ti( 14 C, p2n ) 61 Co. The 9 MV tandem accelerator at the John D. Fox Laboratory, Florida State University (FSU) was used to accelerate the 14 C beam and the deexciting γ rays were detected by the FSU detector array consisting of six high-purity germanium (HPGe) clover detectors and three single crystals. Directional correlation of the $γ$ rays deexciting oriented states (DCO ratios) and polarization asymmetry measurements helped to establish spin and parities of the excited states whenever possible. The level scheme of 59 Co has been expanded with the inclusion of positive-parity states up to 31/2 + at around 11 MeV. The 59 Ni positive-parity states known from previous study were verified with modifications to some of the spins and parities. On the other hand, the negative-parity states were extended to 31/2 at an excitation energy of 12 MeV. No new transition was observed for 61 Co, but one of the major bands has been reassigned as consisting of positive-parity states by reason of this study. Importantly, excitations observed within the f 7/2 , p 3/2 , f 5/2 , and p 1/2 orbitals, and also across the N = 40 subshell closure into the g 9/2 orbital was established by comparison with large-scale shell-model calculations for the three nuclei studied.

59 ≤ A ≤ 89↗
DOE OSTI2025

Reinvestigation of the level structures of the even-even nuclei 90 Zr and 92 Zr

Excited states of 90 Zr and 92 Zr were investigated using the fusion reactions 6 Li + 89 Y and 14 N + 82 Se , respectively. Based on the experimental data, 5 and 18 new 𝛾 rays have been added to the level schemes of 90 Zr and 92 Zr , respectively. The level structures of 90 Zr and 92 Zr have been interpreted with shell-model calculations using the GWBXG and SNET effective interactions. The neutron core-breaking and the importance of the 1⁢𝑔 7/2 and 1⁢ℎ 11/2 orbits for high-spin states of 92 Zr were discussed. Finally, the excitation energy of the neutron core-breaking of nuclei in the 𝐴=90 region was compared.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Cleavable quaternary oxychlorides with high magnetic ordering temperatures

Quaternary oxychlorides derived from Ruddlesden–Popper 3d transition metal oxides offer a route to cleavable crystals with bulk antiferromagnetic ordering temperatures reaching at least 550 K. Here, we study the magnetic, optical, and mechanical behavior of Sr 2 FeO 3 Cl, Ca 2 FeO 3 Cl, Ca 3 Fe 2 O 5 Cl 2 , and Sr 3 Fe 2 O 5 Cl 2 . Through optical absorption measurements, we show that these antiferromagnetic semiconductors have optical band gaps of ≈2.1(1) eV. The magnetic ordering symmetries and temperatures were probed by neutron powder diffraction and Mössbauer spectroscopy on polycrystalline samples, demonstrating Néel temperatures (T N ) near room temperature in the single layer Sr 2 FeO 3 Cl (T N ≈ 311 K) and Ca 2 FeO 3 Cl (T N ≈ 360 K), and the double-layer compound Sr 3 Fe 2 O 5 Cl 2 has T N ≈ 545 K. The high-spin moments of Fe 3+ lie within the basal plane and the magnetic structures are compensated within each magnetic layer and characterized by magnetic propagation vectors k = ($\frac{1}{2}$ $\frac{1}{2}$ 0). Magnetization results demonstrate the quasi-2D nature of the magnetism, with a broad maximum in the susceptibility near 2T N for Sr 2 FeO 3 Cl. Scotch tape tests and mechanical exfoliation onto SiO 2 confirm the micaceous nature of these crystals with cleavage down to a single unit cell (two magnetic layers) achieved for Sr 3 Fe 2 O 5 Cl 2 . In conclusion, this paper highlights strong antiferromagnetic interactions, semiconducting band gaps, and cleavability of quaternary Fe-based oxychlorides and motivates future work on crystals and exfoliated flakes of these and related oxyhalide systems.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Modeling the inner part of the jet in M87: Confronting jet morphology with theory

The formation of jets in black hole accretion systems is a long-standing problem. It has been proposed that a jet can be formed by extracting the rotation energy of the black hole (“BZ-jet”) or the accretion flow (“disk-jet”). While both models can produce collimated relativistic outflows, neither has successfully explained the observed jet morphology. By using general relativistic magnetohydrodynamic simulations and considering nonthermal electrons accelerated by magnetic reconnection that is likely driven by magnetic eruption in the underlying accretion flow, we obtain images by radiative transfer calculations and compared them to millimeter observations of the jet in M87. We find that the BZ-jet originating from a magnetically arrested disk around a high-spin black hole can well reproduce the jet morphology, including its width and limb-brightening feature.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

The iron spin transition of deep nitrogen-bearing mineral Fe3N1.2 at high pressure

Abstract Nitrogen is an essential element for life, one of the most abundant volatiles in the atmosphere, and an important component in the Earth’s interior, where iron nitride is an essential host of deep nitrogen. Here, we investigate the pressure-induced electronic spin-pairing transition of iron in siderazot (Fe3N1.2) at pressures up to 45.8 GPa at room temperature, using diamond-anvil cell techniques coupled with synchrotron X-ray emission spectroscopy. The integrated intensity of the satellite emission peak (K′β) decreases upon compression but remains unchanged at pressures greater than 30.5 GPa. In other words, the high-spin to low-spin transition of iron in Fe3N1.2 starts immediately at very low pressures and completes at ~30.5 GPa. The iron spin transition completion pressures increase with the nitrogen concentration of hexagonal close-packed iron nitrides (i.e., Fe3N1.2, Fe7N3, and Fe2N). Moreover, the identity and concentration of light elements in binary iron-rich compounds such as Fe3N, Fe3C, Fe3P, Fe3S, Fe7C3, and Fe7N3, together with their crystal structure, could affect the iron spin transition pressures. The spin transition of iron-rich alloys could alter the bonding nature and the physical properties, including the thermal and electrical conductivity, thereby influencing the thermal state and evolution of planetary interiors.

Geochemistry & Geophysics↗
DOE OSTI2023

Search for Weak Side Branches in the Electromagnetic Decay Paths of the 6526-keV 10 + Isomer in 54 Fe

High-spin nuclear isomers in $N≈Z$ nuclei between doubly magic 40 Ca and 56 Ni provide an excellent testing ground for the nuclear shell model and questions related to isospin symmetry breaking in the vicinity of the proton drip line. The purpose of the present study is to investigate the possibility of weak electromagnetic decay branches along the decay paths of the 6526-keV 10 + isomer in 54 Fe. The isomer was strongly populated by means of the fusion-evaporation reaction 24 Mg( 36 Ar,$α$2$p$) 54$m$ Fe. The Gammasphere array was used to detect $γ$-ray cascades emitted from the isomeric state. By means of $γγγ$ coincidences, weak non-yrast decay branches can be discriminated, with the isomer’s half-life confirmed at $T$ 1/2 = 363 (4) ns. The yrast ${6}_{1}^{+}$ → ${2}_{1}^{+}$ $E4$ cross-over transition was interrogated. The observations are compared with shell-model calculations.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Multiple Slater Determinants and Strong Spin-Fluctuations as Key Ingredients of the Electronic Structure of Electron- and Hole-Doped Pb 10− x Cu x (PO 4 ) 6 O

LK-99, with chemical formula Pb 10−x Cu x (PO 4 ) 6 O, was recently reported to be a room-temperature superconductor. While this claim has met with little support in a flurry of ensuing work, a variety of calculations (mostly based on density-functional theory) have demonstrated that the system possesses some unusual characteristics in the electronic structure, in particular flat bands. We have established previously that within DFT, the system is insulating with many characteristics resembling the classic cuprates, provided the structure is not constrained to the P3(143) symmetry nominally assigned to it. Here we describe the basic electronic structure of LK-99 within self-consistent many-body perturbative approach, quasiparticle self-consistent GW (QSGW) approximation and their diagrammatic extensions. QSGW predicts that pristine LK-99 is indeed a Mott/charge transfer insulator, with a bandgap gap in excess of 3 eV, whether or not constrained to the P3(143) symmetry. When Pb 9 Cu(PO 4 ) 6 O is hole-doped, the valence bands modify only slightly, and a hole pocket appears. However, two solutions emerge: a high-moment solution with the Cu local moment aligned parallel to neighbors, and a low-moment solution with Cu aligned antiparallel to its environment. In the electron-doped case the conduction band structure changes significantly: states of mostly Pb character merge with the formerly dispersionless Cu d state, and high-spin and low spin solutions once again appear. Thus we conclude that with suitable doping, the ground state of the system is not adequately described by a band picture, and that strong correlations are likely. Irrespective of whether this system class hosts superconductivity or not, the transition of Pb 10 (PO 4 ) 6 O from being a band insulator to Pb 9 Cu(PO 4 ) 6 O, a Mott insulator, and multi-determinantal nature of doped Mott physics make this an extremely interesting case-study for strongly correlated many-body physics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Multifrequency General Relativistic Radiation Magnetohydrodynamic Simulations of Thin Disks

We present a set of six general relativistic, multifrequency, radiation magnetohydrodynamic simulations of thin accretion disks with different target mass accretion rates around black holes with spins ranging from nonrotating to rapidly spinning. The simulations use the M 1 closure scheme with 12 independent frequency (or energy) bins ranging logarithmically from 5 × 10− 3 keV to 5 × 10 3 keV. The multifrequency capability allows us to generate crude spectra and energy-dependent light curves directly from the simulations without a need for special postprocessing. While we generally find roughly thermal spectra with peaks around 1–4 keV, our high-spin cases showed harder-than-expected tails for the soft or thermally dominant state. This leads to radiative efficiencies that are up to five times higher than expected for a Novikov–Thorne disk at the same spin. We attribute these high efficiencies to the high-energy, coronal emission. These coronae mostly occupy the effectively optically thin regions near the inner edges of the disks and also cover or sandwich the inner ∼15GM/c 2 of the disks.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

Distortion of a Relativistic Jet Echoing a Magnetic Flux Eruption

Magnetized accretion onto spinning black holes (BHs) can accumulate a large magnetic flux across the event horizon and launch a pair of relativistic jets via the Blandford–Znajek mechanism. In the magnetically saturated (arrested) state, excess magnetic flux is ejected from the BH in episodic magnetic flux eruptions, which result in a significant yet temporary reduction of jet power. We analyze results of a high-resolution 3D general-relativistic magnetohydrodynamic numerical simulation of geometrically thick magnetically saturated accretion onto a high-spin Kerr BH for a single cycle of magnetic flux eruption and accumulation. We show that following an eruption, a weakened jet develops a strong helical distortion with a distinct structure of magnetic fields—the poloidal field along the jet core is unaffected by the eruption; while toroidal field lines, ejected from the BH during the eruption and later readvected onto it, form poloidal “bypasses” along the inner jet sheath. Such a distortion may appear in sources fed by geometrically thick accretion flows as an asymmetric superluminal knot, strongly interacting with the jet sheath along an oblique working surface. The jet section repowered by magnetic flux reaccumulated on the BH is tilted by a few degrees, implying significant variations in radiation boost towards observers of BL Lac blazars. The intrinsic structure of the jet spine is consistent with axisymmetric semi-analytical models.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Pressure tuning of Kitaev spin liquid candidate Na$_3$Co$_2$SbO$_6$goo

The search for Kitaev's quantum spin liquid (KQSL) state in real materials has recently expanded with the prediction that honeycomb lattices of divalent, high-spin cobalt ions could host the dominant bond-dependent exchange interactions required to stabilize the elusive entangled quantum state. The layered honeycomb Na$_3$Co$_2$SbO$_6$ has been singled out as a leading candidate provided that the trigonal crystal field acting on Co $3d$ orbitals, which enhances non-Kitaev exchange interactions between $J_{\rm eff}=\frac{1}{2}$ spin-orbital pseudospins, is reduced. We find that applied pressure leads to anisotropic compression of the layered structure, significantly reducing the trigonal distortion of CoO$_6$ octahedra. A strong enhancement of ferromagnetic correlations between pseudospins is observed in the spin-polarized (3 Tesla) phase up to about 60 GPa. Higher pressures drive a spin transition into a low-spin state destroying the $J_{\rm eff}=\frac{1}{2}$ local moments required to map the spin Hamiltonian into Kitaev's model. The spin transition strongly suppresses the low-temperature magnetic susceptibility and appears to stabilize a paramagnetic phase driven by frustration. Although applied pressure fails to realize a KQSL state, the possible emergence of frustrated magnetism of localized, low-spin $S=\frac{1}{2}$ moments opens the door for exploration of novel magnetic quantum states in compressed honeycomb lattices of divalent cobaltates.

FOS: Physical sciences↗
DOE OSTI2026

Qudit Designs and Where to Find Them

Unitary t-designs are some of the most versatile tools in quantum information theory. Their applications range from randomized benchmarking and shadow tomography, to more fundamental ones such as emulating quantum chaos and establishing exponential separations between classical and quantum query complexity. While unitary designs originating from a group structure, such as the Clifford group, have proven to be incredibly useful for qubit systems, unfortunately, this is no longer true for qudits. In fact, the classification of finite-group representations rules out the existence of unitary 2-designs for arbitrary qudit dimensions. This severely limits the applicability of standard quantum information primitives when it comes to qudit systems. We overcome these limitations with a three-fold contribution. First, we introduce a general technique to construct families of weighted state t-designs in arbitrary qudit dimensions. These weighted state-designs generalize classical shadow tomography protocol from qubits to qudits. Second, we introduce a Clifford character RB that allows us to benchmark the qudit Clifford group in any dimension, including non-prime-power dimensions. And third, we establish bounds on the quantum circuit complexity of generating approximate unitary-designs from native gates in existing quantum hardware such as high-spin and cavity-QED qudits. Our work further highlights the analogy between spin and optical coherent states by proving that spin-GKP codewords form a state 2-design while spin coherent states do not; in direct analogy with the optical case. This work is structured as a pedagogical and self-contained introduction to unitary designs and their applications to qudit systems.

Anand, Namit [NASA, Ames; Unlisted, US] (ORCID:000↗