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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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Structural, electronic, and magnetic properties of nearly ideal J eff = 1/2 iridium halides

Heavy transition metal magnets with J e f f = 1 2 electronic ground states have attracted recent interest due to their penchant for hosting new classes of quantum spin liquids and superconductors. Unfortunately, model systems with ideal J e f f = 1 2 states are scarce due to the importance of noncubic local distortions in most candidate materials. In this work, we identify a family of iridium halide systems [i.e., K 2 Ir Cl 6 , K 2 Ir Br 6 , ( NH 4 ) 2 Ir Cl 6 , and Na 2 Ir Cl 6 · 6 ( H 2 O ) ] with Ir 4 + electronic ground states exhibiting extremely small deviations from the ideal J e f f = 1 2 limit. We also find ordered magnetic ground states for the three anhydrous systems, with single-crystal neutron diffraction on K 2 Ir Br 6 revealing type-I antiferromagnetism. This spin configuration is consistent with expectations for significant Kitaev exchange in a face-centered-cubic magnet. This work establishes that incorporating isolated Ir X 6 octahedra in materials, where X is a halogen ion with a low electronegativity, is an effective design principle for realizing unprecedented proximity to the pure J e f f = 1 2 state. However, at the same time, we highlight undeniable deviations from this ideal state, even in clean materials with ideal Ir X 6 octahedra as inferred from the global cubic crystal structures.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Coarsening dynamics of Ising-nematic order in a frustrated Heisenberg antiferromagnet

We study the phase ordering dynamics of the classical antiferromagnetic 𝐽 1 −𝐽 2 (nearest-neighbor and next-nearest-neighbor couplings) Heisenberg model on the square lattice in the strong frustration regime (𝐽 2 /𝐽 1 > 1/2). While thermal fluctuations preclude any long-range magnetic order at finite temperatures, the system exhibits a long-range spin-driven nematic phase at low temperatures. The transition into the nematic phase is further shown to belong to the two-dimensional Ising universality class based on the critical exponents near the phase transition. Our large-scale stochastic Landau-Lifshitz-Gilbert simulations find a two-stage phase ordering when the system is quenched from a high-temperature paramagnetic state into the nematic phase. In the early stage, collinear alignments of spins lead to a locally saturated Ising-nematic order. Once domains of well-defined Ising order are developed, the late-stage relaxation is dominated by curvature-driven domain coarsening, as described by the Allen-Cahn equation. The characteristic size of Ising-nematic domains scales as the square root of time, similar to the kinetic Ising model described by the time-dependent Ginzburg-Landau theory. Our results confirm that the late-stage ordering kinetics of the spin-driven nematic, which is a vestigial order of the frustrated Heisenberg model, belongs to the dynamical universality class of a nonconserved Ising order. Interestingly, the system shows no violation of the superuniversality hypothesis under weak bond disorder. The dynamic scaling invariance is preserved in the presence of weak bond disorder. Here, we also discuss possible applications of our results to materials for which vestigial Ising-nematic order is realized.

Antiferromagnets↗
DOE OSTI2022

On the Nature of Valence Charge and Spin Excitations via Multi-Orbital Hubbard Models for Infinite-Layer Nickelates

Building upon the recent progress on the intriguing underlying physics for the newly discovered infinite-layer nickelates, in this article we review an examination of valence charge and spin excitations via multi-orbital Hubbard models as way to determine the fundamental building blocks for Hamiltonians that can describe the low energy properties of infinite-layer nickelates. We summarize key results from density-functional approaches, and apply them to the study of x-ray absorption to determine the valence ground states of infinite-layer nickelates in their parent form, and show that a fundamental d 9 configuration as in the cuprates is incompatible with a self-doped ground state having holes in both d x 2 - y 2 and a rare-earth-derived axial orbital. When doped, we determine that the rare-earth-derived orbitals empty and additional holes form low spin (S = 0) d 8 Ni states, which can be well-described as a doped single-band Hubbard model. Using exact diagonalization for a 2-orbital model involving Ni and rare-earth orbitals, we find clear magnons at 1/2 filling that persist when doped, albeit with larger damping, and with a dependence on the precise orbital energy separation between the Ni- and rare-earth-derived orbitals. Taken together, a full two-band model for infinite-layer nickelates can well describe the valence charge and spin excitations observed experimentally.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

1/4 is the new 1/2 when topology is intertwined with Mottness

In non-interacting systems, bands from non-trivial topology emerge strictly at half-filling and exhibit either the quantum anomalous Hall or spin Hall effects. Here we show using determinantal quantum Monte Carlo and an exactly solvable strongly interacting model that these topological states now shift to quarter filling. A topological Mott insulator is the underlying cause. The peak in the spin susceptibility is consistent with a possible ferromagnetic state at T = 0. The onset of such magnetism would convert the quantum spin Hall to a quantum anomalous Hall effect. While such a symmetry-broken phase typically is accompanied by a gap, we find that the interaction strength must exceed a critical value for this to occur. Hence, we predict that topology can obtain in a gapless phase but only in the presence of interactions in dispersive bands. These results explain the recent quarter-filled quantum anomalous Hall effects seen in moiré systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Bridge connectivity effects on photoinduced ground-state electron spin polarization

Transient electron paramagnetic resonance (TREPR) spectroscopy has been used to probe photoinduced electron spin polarization in the recovered ground states of four radical-elaborated (CAT)Pt(bpy) donor-acceptor complexes (CAT = catechol; bpy = 4,4'-di-tert-butyl-2,2'-bipyridine). These complexes are comprised of one or two S = 1/2 nitronyl nitroxide radicals attached through different phenylethynyl bridges to the 3- or 3,6 positions of the CAT donor. In this paper, we demonstrate the effects of substitution patterns on the magnitude of the TREPR signal, thereby guiding future design principles for generating and understanding the origin of photoinduced electron spin polarization in these and related chromophores.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Fractional chiral hinge insulator

We propose and study a wave function describing an interacting three-dimensional fractional chiral hinge insulator (FCHI) constructed by Gutzwiller projection of two noninteracting second-order topological insulators with chiral hinge modes at half filling. We use large-scale variational Monte Carlo computations to characterize the model states via the entanglement entropy and charge-spin fluctuations. We show that the FCHI possesses fractional chiral hinge modes characterized by a central charge c = 1 and Luttinger parameter K = 1/2, like the edge modes of a Laughlin 1/2 state. The bulk and surface topology is characterized by the topological entanglement entropy (TEE) correction to the area law. While our computations indicate a vanishing bulk TEE, we show that the gapped surfaces host an unconventional two-dimensional topological phase. In a clear departure from the physics of a Laughlin 1/2 state, we find a TEE per surface compatible with (ln √2 )/2, half that of a Laughlin 1/2 state. This value cannot be obtained from topological quantum field theory for purely two-dimensional systems. For the sake of completeness, we also investigate the topological degeneracy.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Magnetic excitation linking quasi-one-dimensional Chevrel-type selenide and arsenide superconductors

The quasi-one-dimensional Chevrel phases, A 2 M o6 Se 6 (A=Tl, In, K, Rb, Cs), are of interest due to their atypical electronic properties. The Tl and In analogs undergo a superconducting transition whereas the alkali metal analogs show charge gapping of another, not well understood type. Here we report the results of inelastic neutron scattering on polycrystalline In 2 Mo 6 Se 6 (T c =2.85 K) and Rb 2 Mo 6 Se 6 (nonsuperconducting) samples, which reveal a column of intensity with linear dispersion from [0 0 1/2] to [0 0 1] in both compounds. The observed temperature and |Q| independence together suggest the presence of unconventional carriers with a spin contribution to the excitation. This is contrary to the prevailing model for these materials, which is that they are nonmagnetic. The excitation has similar dispersion and S(Q,E,T) behavior as one observed in the structurally related superconducting compounds A 2 Cr 3 As 3 and A 2 Mo 3 As 3 (A=K, Rb, Cs), which has been interpreted as magnetic in origin and related to Fermi surface nesting. The connection is unexpected because the calculated Fermi surface of the arsenides differs substantially from the A 2 Mo 6 Se 6 compounds, and many consider them distinct classes of materials. This observation suggests a hidden link in the physics between both classes of superconductors, perhaps originating from their quasi-low-dimensional character.

1-dimensional systems↗
DOE OSTI2024

Low spin spectroscopy of neutron-rich Cl 43 , 44 , 45 via β - and β n decay

In this article, β - decay studies of neutron-rich isotopes 43,45 S performed at the National Superconducting Cyclotron Laboratory are reported. β -delayed $\gamma$ transitions were detected by an array of 16 clover detectors surrounding the Beta Counting Station, which consists of a 40×40 double-sided silicon strip detector followed by a single-sided silicon strip detector. β -decay half-lives were extracted for 43,45 S by correlating implants and decays in the pixelated implant detector and by considering further coincidences with $\gamma$ transitions in the daughter nuclei. Further, the level structures of 43,45 Cl are expanded by the addition of 20 and 8 new $\gamma$ transitions in 43 Cl and 45 Cl respectively, and core-excited negative-parity states were observed in both nuclei for the first time. For 45 S, a large fraction of the β -decay strength was observed feeding neutron-unbound states in 45 Cl, which, decaying by delayed neutrons, populated excited states in the β ⁢1⁢ n daughter, 44 Cl. Experimental observations were compared to detailed shell-model calculations using the SDPFSDG-MU interaction to highlight the role of the diminished N = 28 neutron shell gap and the near degeneracy of the proton s 1/2 and d 3/2 orbitals in the structure of the neutron-rich Cl isotopes. The current work also provides further support to a ground-state spin-parity assignment of 3/2 + in 45 Cl.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Physical properties of the quasi-two-dimensional square lattice antiferromagnet Ba 2 FeSi 2 O 7

In this work, we report magnetization (χ, M ), magnetic specific heat ( C M ), and neutron powder diffraction results on a quasi-two-dimensional (2D) S = 2 square lattice antiferromagnet Ba 2 FeSi 2 O 7 consisting of FeO 4 tetrahedrons with highly compressive tetragonal distortion (27%). Despite of the quasi-2D lattice structure, both χ and C M present three-dimensional magnetic long-range ordering below the Néel temperature T N = 5.2 K . Neutron diffraction data show a collinear Q m = (1,0,1/2) antiferromagnetic (AFM) structure below T N but the ordered moment aligned in the a b plane is suppressed by 26% from the ionic spin S = 2 value ( 4 μ B ). Both the AFM structure and the suppressed moments are well explained by using Monte Carlo simulations with a large single-ion in-plane anisotropy D = 1 .4 meV and a rather small Heisenberg exchange J intra = 0 .15 meV in the plane. The characteristic 2D spin fluctuations are recognized in the magnetic entropy release and diffuse scattering above T N . This new quasi-2D magnetic system also displays unusual nonmonotonic dependence of T N as a function of magnetic field H .

36 MATERIALS SCIENCE↗
NASA NTRS1990

A summary of spin-recovery parachute experience on light airplanes

From 1977 to 1989, the NASA Langley Research Center conducted stall/spin flight tests of variations of four typical light airplanes. Each was equipped with an identical tail-mounted, spin-recovery parachute system. The system was used 29 times to arrest otherwise unrecoverable spins and was used at least twice on each airplane. The 10.5 ft diameter, ring-slot, spin-recovery parachute with 20 ft attachment lines and drag coefficient of .545 provided recovery from spins at angles of attack of 32 to 79 degrees and rotation rates of 122 to 261 degrees per second in less than 3 1/2 turns.

Stough, H. Paul, III↗
DOE OSTI2024

Exploring magnetic anisotropy and robustness of the J eff = 1/2 state under substantial orthorhombic distortion in Sr 2 IrO 4 thin films

Here, we present a comprehensive study revealing the intricate interplay of the magnetic anisotropy and orthorhombic distortion in thin films of Sr 2 IrO 4 through a Ca 3 Ru 2 O 7 substrate. By inducing a pronounced orthorhombic distortion along the direction of oxygen octahedral edges, we effectively modulated the uniaxial magnetic anisotropy in the system. Remarkably divergent responses along the easy and hard magnetic axes were unveiled through x-ray magnetic circular dichroism (XMCD) measurements under magnetic fields. Specifically, the spin flop transition observed when the magnetic field aligns with the hard axis allows us to estimate the magnetic anisotropy energy, which is around 14.2 µeV, close to that estimated from the single magnon peak measured via Raman spectroscopy. The observed anisotropy energy remains notably lower than the linear estimates derived from the strain-anisotropy energy relationship outlined in H.-H. Kim et al., Nat. Commun. 13, 6674 (2022). This underscores the enduring preservation of the isotropic character of the J eff = 1/2 states. This is also supported by the negligible XMCD intensity ratio at the L 2 edge compared to that of the L 3 edge. Furthermore, the branching ratio determined from x-ray absorption spectroscopy shows that the expectation value of the spin-orbit coupling is similar to that of bulk Sr 2 IrO 4 single crystals. Our findings indicate that even under a substantial anisotropic biaxial distortion, Sr 2 IrO 4 remains remarkably proximate to the J eff = 1/2 state. This study not only provides valuable information in understanding the interplay between magnetic anisotropy and strain but also the robustness of the J eff = 1/2 state under octahedral distortion within materials exhibiting emergent quantum phenomena.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Exclusive η Electro-Production Beam Spin Asymmetry Measurements using CLAS12 at Jefferson Lab

The exploration of nucleon structure and electromagnetic transitions from ground-state to excited-state is a cornerstone of nuclear physics research. Meson electro-production experiments have opened new avenues for investigating these phenomena, particularly in the 12 GeV era at Jefferson Lab with the CLAS12 spectrometer. The ?N final states, accessible only through isospin resonances I = 1/2, provide a unique tool for studying nucleon excitations. By simplifying the analysis and enabling a cleaner extraction of resonance properties compared to the extensively studied ?N final states, ? electroproduction offers a complementary approach to unraveling the structure of excited nucleons. This work presents the first-ever measurement of the beam spin asymmetry (BSA) in exclusive ? electroproduction, covering a previously unexplored kinematic region with 1.6 ? W ? 2.2 GeV. The BSA is extracted from the CLAS12 data using a comprehensive analysis framework that carefully considers the statistical limitations of the data set. The results are compared to predictions from theoretical models, such as the Jülich-Bonn-Washington (JBW) and MAID, as well as compared to previously published cross-section and spin observable results from CLAS and SLAC. Notably, the extracted BSA exhibits discrepancies with the model predictions, highlighting the potential for refining theoretical descriptions of nucleon resonances and their electromagnetic couplings through the incorporation of these new data. The high precision data obtained in this previously unmeasured kinematic region now serve as valuable input for theorists to refine their models.

Illari, Isabella↗
DOE OSTI2024

Magnetic structure and Ising-like antiferromagnetism in the bilayer triangular lattice compound NdZnPO

Here, the complex interplay of spin frustration and quantum fluctuations in low-dimensional quantum materials leads to a variety of intriguing phenomena. This research focuses on a detailed analysis of the magnetic behavior exhibited by NdZnPO, a bilayer spin-1/2 triangular lattice antiferromagnet. The investigation employs magnetization, specific heat, and powder neutron scattering measurements. At zero field, a long-range magnetic order is observed at T N = 1.64 K. Powder neutron diffraction experiments show the Ising-like magnetic moments along the c-axis, revealing a stripe like magnetic structure with magnetic propagation vector (1/2, 0, 1/2). Application of a magnetic field along the c-axis suppresses the antiferromagnetic order, leading to a fully polarized ferromagnetic state above B c = 4.5 T. This transition is accompanied by notable enhancements in the nuclear Schottky contribution. Moreover, the absence of spin frustration and expected field-induced plateau-like phases are remarkable observations. Detailed calculations of magnetic dipolar interactions revealed complex couplings reminiscent of a honeycomb lattice, suggesting the potential emergence of Kitaev-like physics within this system. This comprehensive study of the magnetic properties of NdZnPO highlights unresolved intricacies, underscoring the imperative for further exploration to unveil the underlying governing mechanisms.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Impurity-induced moment freezing in NaFe x⁢ Ru 1–x O 2

We report the impact of magnetic impurity substitution on the quantum disordered magnetic ground state of NaRuO 2 . Local S = 5/2 moments are introduced into the frustrated triangular lattice of J eff = 1/2 Ru moments via Fe substitution in NaFe x⁢ Ru 1–x O 2 , and the evolution of the magnetic ground state is reported. Local spin freezing associated with conventional spin-glass behavior is observed upon Fe substitution, marking an impurity-induced freezing of the primarily dynamic magnetic ground state in NaRuO 2 . Furthermore, local Fe moments induce a Curie-Weiss magnetic behavior in the uniform magnetic susceptibility, and the local moment magnitude is best described by dynamic Ru moments polarized about impurity sites. Furthermore, our results establish an impurity-doping phenomenology consistent with inherently dynamic moments in NaRuO 2 that are pinned by local magnetic impurities, similar to “swiss cheese” models of impurity-substituted copper oxides.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Quantum beats in two-color photoionization to the spin-orbit split continuum of Ar

We report a study of the quantum beats in two-color photoionization of argon. An attosecond extreme ultraviolet pulse train prepares an electronic wave packet of definite odd parity, with total angular momentum J = 1, targeting the states between 14.0 and 14.5 eV from the ground state. Two-photon ionization of this wave packet with a tunable infrared probe pulse makes the constituent states interfere in both continuum channels, corresponding to the core angular momenta j c = 1/2 and 3/2, respectively. We analyze photoelectron spectrograms as a function of the time delay of the probe pulse and identify oscillations due to several pairs of states through Fourier decomposition. We observe phase differences between the corresponding beat signals in the two spin-orbit split continua. Comparison of theoretical simulations with the experimental measurements allows us to interpret the amplitudes and phases of ionization signals. Furthermore, we express the observed phase differences in terms of the off-diagonal elements of the short-range scattering matrix and the dipole matrix elements to the continuum eigenchannels.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2020

Operator Lévy Flight: Light Cones in Chaotic Long-Range Interacting Systems

We argue that chaotic power-law interacting systems have emergent limits on information propagation, analogous to relativistic light cones, which depend on the spatial dimension d and the exponent α governing the decay of interactions. Using the dephasing nature of quantum chaos, we map the problem to a stochastic model with a known phase diagram. A linear light cone results for α ≥ $\textit{d}$ + 1/2. We also provide a Lévy flight (long-range random walk) interpretation of the results and show consistent numerical data for 1D long-range spin models with 200 sites.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

An Ab Initio Electronic Structure Investigation of the Ground and Excited States of ScH + , YH + , and LaH +

Multireference configuration interaction (MRCI), Davidson-corrected MRCI (MRCI+Q), coupled-cluster singles, doubles, and perturbative triples [CCSD(T)], and frozen-core full configuration interaction (fcFCI) calculations were carried out using large, correlation-consistent basis sets to investigate the excited states of the Sc atom and the spin–free and spin–orbit coupled potential energy profiles, energetics, spectroscopic constants, and electron populations of low-lying states of MH + (M = Sc, Y, La). The core electron correlation effects, complete basis set effects, and spin–orbit coupling effects were also evaluated. The first four electronic states of all MH + are 1 2 Δ, 1 2 Σ + , 1 2 Π, and 2 2 Σ + with 1σ 2 1δ 1 , 1σ 2 2σ 1 , 1σ 2 1π 1 , and 1σ 2 3σ 1 single-reference electron configurations, respectively. These states of MH + can be represented by the M 2+ H – ionic structure. The ground states of ScH + , YH + , and LaH + are 1 2 Δ 3/2 , 1 2 Σ + 1/2 , and 1 2 Δ 3/2 with 55.45, 60.54, and 62.34 kcal/mol bond energies, respectively. The core electron correlation was found to be vital for gaining accurate predictions on the ground and excited state properties of MH + . The spin–orbit coupling effects are minor for ScH + but become substantial moving to YH + and LaH + . Overall, the results of this work are in good agreement with the limited set of experimental findings of MH + available in the literature and will be of use for future investigations. Furthermore, the theoretical approaches, findings, and trends reported here are expected to aid studies of similar species.

74 ATOMIC AND MOLECULAR PHYSICS↗