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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 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Excitonic Spin-Coherence Lifetimes in CdSe Nanoplatelets Increase Significantly with Core/Shell Morphology

Here, we report spin-polarized transient absorption for colloidal CdSe nanoplatelets as functions of thickness (2–6 monolayer thickness) and core/shell motif. Using electro-optical modulation of co- and cross-polarization pump–probe combinations, we sensitively observe spin-polarized transitions. Core-only nanoplatelets exhibit few-picosecond spin lifetimes that weakly increase with layer thickness. The spectral content of differenced spin-polarized signals indicate biexciton binding energies that decrease with increasing thickness and smaller values than previously reported. Shell growth of CdS with controlled thicknesses, which partially delocalize the electron from the hole, significantly increases the spin lifetime to ~49 ps at room temperature. Implementation of ZnS shells, which do not alter delocalization but do alter surface termination, increased spin lifetimes up to ~100 ps, bolstering the interpretation that surface termination heavily influences spin coherence, likely due to passivation of dangling bonds. Spin precession in magnetic fields both confirms long coherence lifetime at room temperature and yields the excitonic g factor.

2D semiconductor↗
DOE OSTI2022

A nitrogen- and carbonyl-rich conjugated small-molecule organic cathode for high-performance sodium-ion batteries

Organic-based cathode materials have attracted considerable attention for sustainable Na-ion batteries due to their great promise to overcome the issues arising from the insertion of large Na + into the rigid structures of conventional transition-metal-containing inorganic electrodes. The structural flexibility as a result of weak intermolecular interactions and simple electron- and ion-storage mechanisms found in organic compounds ensure facile and reversible transport of Na ions. In order to address the general drawbacks of small-molecule organic electrodes such as material dissolution in commonly used organic electrolytes and poor electronic conductivity, we report the use of a nitrogen- and carbonyl-rich highly extended π-conjugated small molecule, hexaazatrianthranylene (HATA) embedded quinone (HATAQ), as a cathode for sodium-ion batteries. The unique hydrogen bonds between highly functionalized conjugated HATAQ molecules allow supramolecular graphite-like 2D layered arrangements in the solid state which help facilitate the structural stability during long-term cycling and promote charge transfer. The compound delivers a capacity as high as 460 mA h g -1 at 500 mA g -1 and an excellent capacity retention of 99% (~138 mA h g -1 ) after 5000 cycles at an extremely high rate of 60 A g -1 . The reaction kinetics and redox mechanism of the material have been elucidated by several characterization techniques together with density functional theory (DFT) studies. The insights gained in this work could pave the way for ultra-high-performance small-molecule organic cathodes for sustainable energy storage.

25 ENERGY STORAGE↗
DOE OSTI2024

Fabrication of single-crystalline YFeO3 films with large antiferromagnetic domains

The antiferromagnetic orthoferrite YFeO3 possesses fascinating magnetic properties for spintronics, such as terahertz spin dynamics, ultrafast domain wall motion, and long magnon decay length. YFeO3 belongs to a special family of antiferromagnets that show an unusually strong non-trivial Kerr response due to its weak ferromagnetism. The highly stable antiferromagnetic domains without any spontaneous spin rotation transitions below the 645 K Néel temperature may be useful for nanoscale device applications. We report the successful fabrication of high-quality twinning-free (110)-oriented YFeO3 films by pulsed laser deposition. Detailed structural and magnetic characterization revealed that the crystal structure and magnetic properties of the YFeO3 films are comparable to bulk single crystals. We show that the spin rotation under high magnetic fields follows the two-sublattice approximation model. The film surface is atomically flat with step-terrace surface morphology. A longitudinal magneto-optic Kerr (MOKE) rotation of 10 mdeg was observed at room temperature, which is consistent with earlier reports on bulk single crystals. The in-plane anisotropy of the Kerr response corresponds to the obtained magnetic anisotropy from the SQUID measurement. The large MOKE signal enables the imaging of antiferromagnetic domains and their reversal. The domain size was found to be larger than 100 μm. These high-quality YFeO3 thin films facilitate the fabrication of antiferromagnetic spintronic devices and provide a convenient platform for studying various spin-related phenomena in thin films and at interfaces.

Physics↗
DOE OSTI2020

Type Ia supernovae deflagration-to-detonation transition explosions powered by the Zel’dovich reactivity gradient mechanism

ABSTRACT Our aim in this work is to identify and explain the necessary conditions required for an energetic explosion of a Chandrasekhar-mass white dwarf. We construct and analyse weakly compressible turbulence models with nuclear burning effects for carbon/oxygen plasma at a density expected for the deflagration-to-detonation transition (DDT) to occur. We observe the formation of carbon deflagrations and transient carbon detonations at early times. As turbulence becomes increasingly inhomogeneous, sustained carbon detonations are initiated by the Zel’dovich reactivity gradient mechanism. The fuel is suitably preconditioned by the action of compressive turbulent modes with wavelength comparable to the size of resolved turbulent eddies; no acoustic wave is involved in this process. Oxygen detonations are initiated, aided either by reactivity gradients or by collisions of carbon detonations. The observed evolutionary time-scales are found to be sufficiently short for the above process to occur in the expanding, centrally ignited massive white dwarf. The inhomogeneous conditions produced prior to the DDT might be of consequence for the chemical composition of the outer ejecta regions of Type Ia supernovae from the single degenerate channel, and offer the potential for validation of the proposed model.

Brooker, E.↗
DOE OSTI2020

Three-Magnon Bound State in the Quasi-One-Dimensional Antiferromagnet α-NaMnO 2

Here we report on the formation of a three-magnon bound state in the quasi-one-dimensional antiferromagnet α-NaMnO 2 , where the single-ion, uniaxial anisotropy inherent to the Mn 3+ ions in this material provides a binding mechanism capable of stabilizing higher order magnon bound states. While such states have long remained elusive in studies of antiferromagnetic chains, neutron scattering data presented here demonstrate that higher order n > 2 composite magnons exist, and, speci fically, that a weak three-magnon bound state is detected below the antiferromagnetic ordering transition of NaMnO 2 . We corroborate our findings with exact numerical simulations of a one-dimensional Heisenberg chain with easy-axis anisotropy using matrix-product state techniques, nding a good quantitative agreement with the experiment. Furthermore, these results establish NaMnO 2 as a unique platform for exploring the dynamics of composite magnon states inherent to a classical antiferromagnetic spin chain with Ising-like single ion anisotropy.

1-dimensional spin chains↗
DOE OSTI2021

Monolayer CrCl 3 as an Ideal Test Bed for the Universality Classes of 2D Magnetism

The monolayer halides CrX 3 (X=Cl, Br, I) attract significant attention for realizing 2D magnets with genuine long-range order (LRO), challenging the Mermin-Wagner theorem. In this work, we show that monolayer CrCl 3 has the unique benefit of exhibiting tunable magnetic anisotropy upon applying a compressive strain. This opens the possibility to use CrCl 3 for producing and studying both ferromagnetic and antiferromagnetic 2D Ising-type LRO as well as the Berezinskii-Kosterlitz-Thouless (BKT) regime of 2D magnetism with quasi-LRO. Using state-of-the-art density functional theory, we explain how realistic compressive strain could be used to tune the monolayer's magnetic properties so that it could exhibit any of these phases. Building on large-scale quantum Monte Carlo simulations, we compute the phase diagram of strained CrCl 3 , as well as the magnon spectrum with spin-wave theory. Our results highlight the eminent suitability of monolayer CrCl 3 to achieve very high BKT transition temperatures, around 50 K, due to their singular dependence on the weak easy-plane anisotropy of the material.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Phase diagram of infinite layer praseodymium nickelate Pr 1– x Sr x NiO 2 thin films

In this paper, we report the phase diagram of infinite layer Pr 1-x Sr x NiO 2 thin films synthesized via topotactic reduction from the perovskite precursor phase using CaH 2 . Based on the electrical transport properties, we find a doping-dependent superconducting dome extending between x = 0.12 and 0.28, with a maximum superconducting transition temperature T c of 14 K at x = 0.18, bounded by weakly insulating behavior on both sides. In contrast to the narrower dome observed in Nd 1–x Sr x NiO 2 , a local T c suppression near x = 0.2 was not observed for the Pr 1-x Sr x NiO 2 system. Normal state Hall effect measurements indicate mixed carrier contributions of both electrons and holes, and show a sign change in the Hall coefficient as functions of temperature and x, quite similar to that in Nd 1-x Sr x NiO 2 . Also similar is the observation of a minimum in the normal state resistivity associated with the superconducting compositions. These findings indicate an infinite layer nickelate phase diagram that is relatively insensitive to the rare-earth element, but suggest that disorder arising from the variations of the ionic radii on the rare-earth site affects the superconducting dome.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Robust preparation of ground state phases under noisy imaginary time evolution

Nonunitary state preparation protocols such as imaginary time evolution (ITE) offer substantial advantages relative to unitary ones, including the ability to prepare certain long-range correlated states more efficiently. Here, we ask whether such protocols are also robust to noise arising due to coupling to the environment. We consider a nonunitary ITE “circuit” subjected to a variety of noise models and investigate whether the resulting steady state remains in the same phase as the target state of the ITE at finite noise strength. Taking the one-dimensional quantum Ising model as a concrete example, we find that the ground-state order and associated phase transition persist in the presence of noise, provided the noise does not explicitly break the symmetry that protects the phase transition. That is, the noise must possess the protecting symmetry in a weak (or average) form. Our analysis is facilitated by a mapping to an effective Hamiltonian picture in a doubled Hilbert space. We discuss possible implications of these findings for quantum simulation on noisy quantum hardware. Published by the American Physical Society 2025

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Toward a 3d Ising model with a weakly-coupled string theory dual

It has long been expected that the 3d Ising model can be thought of as a string theory, where one interprets the domain walls that separate up spins from down spins as two-dimensional string worldsheets. The usual Ising Hamiltonian measures the area of these domain walls. This theory has string coupling of unit magnitude. We add new local terms to the Ising Hamiltonian that further weight each spin configuration by a factor depending on the genus of the corresponding domain wall, resulting in a new 3d Ising model that has a tunable bare string coupling g_s g s . We use a combination of analytical and numerical methods to analyze the phase structure of this model as g_s g s is varied. We study statistical properties of the topology of worldsheets and discuss the prospects of using this new deformation at weak string coupling to find a worldsheet description of the 3d Ising transition.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Gapless Dirac surface states in the antiferromagnetic topological insulator MnBi 2 Te 4

We used angle-resolved photoemission spectroscopy (ARPES) and density functional theory calculations to study the electronic properties of MnBi 2 Te 4 , a material that was predicted to be an intrinsic antiferromagnetic (AFM) topological insulator. In striking contrast to earlier literature showing a full gap opening between two surface band manifolds on the (0001) surface, we observed a gapless Dirac surface state with a Dirac point sitting at E B = -280 meV . Furthermore, our ARPES data revealed the existence of a second Dirac cone sitting closer to the Fermi level. Surprisingly, these surface states remain intact across the AFM transition. The presence of gapless Dirac states in this material may be caused by different ordering at the surface from the bulk or weaker magnetic coupling between the bulk and surface. Whereas the surface Dirac cones seem to be remarkably insensitive to the AFM ordering most likely due to weak coupling to magnetism, we did observe a splitting of the bulk band accompanying the AFM transition. Finally, with a moderately high ordering temperature and interesting gapless Dirac surface states, MnBi 2 Te 4 provides a unique platform for studying the interplay between magnetic ordering and topology.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Passivating Nucleobases Bring Charge Transfer Character to Optically Active Transitions in Small Silver Nanoclusters

DNA-wrapped silver nanoclusters (DNA–AgNCs) are known for their efficient luminescence. However, their emission is highly sensitive to the DNA sequence, the cluster size, and its charge state. To get better insights into photophysics of these hybrid systems, simulations based on density functional theory (DFT) are performed. Our calculations elucidate the effect of the structural conformations, charges, solvent polarity, and passivating bases on optical spectra of DNA–AgNCs containing five and six Ag atoms. It is found that inclusion of water in calculations as a polar solvent media results in stabilization of nonplanar conformations of base-passivated clusters, while their planar conformations are more stable in vacuum, similar to the bare Ag5 and Ag6 clusters. Cytosines and guanines interact with the cluster twice stronger than thymines, due to their larger dipole moments. In addition to the base–cluster interactions, hydrogen bonds between bases notably contribute to the structure stabilization. While the relative intensity, line width, and the energy of absorption peaks are slightly changing depending on the cluster charge, conformations, and base types, the overall spectral shape with five well-resolved bands at 2.5–5.5 eV is consistent for all structures. Independent of the passivating bases and the cluster size and charge, the low energy optical transitions at 2.5–3.5 eV exhibit a metal to ligand charge transfer (MLCT) character with the main contribution emerging from Ag-core to the bases. Cytosines facilitate the MLCT character to a larger degree comparing to the other bases. However, the doublet transitions in clusters with the open shell electronic structure (Ag5 and Ag6 + ) result in appearance of additional red-shifted (<2.5 eV) and optically weak band with negligible MLCT character. The passivated clusters with the closed shell electronic structure (Ag5 + and Ag6) exhibit higher optical intensity of their lowest transitions with much higher MLCT contribution, thus having better potential for emission, than their open shell counterparts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Pathways from a chiral superconductor to a composite Fermi liquid

Recent experiments have reported chiral time-reversal broken superconductivity in n-layer rhombohedral graphene for n=4,5,6. Introducing a moiré potential by alignement with a hexagonal boron nitride substrate suppresses the superconductivity but leads instead to various fractional quantum anomalous Hall phenomena. Motivated by these observations, we consider the fate of the phase transition between (a chiral) Landau Fermi liquid (LFL) metal and a Composite Fermi Liquid (CFL) metal in the presence of attractive interactions. These are parent states, respectively, for the superconductor and the fractional quantum Hall states. For weak attractive interactions, the LFL is usually unstable to superconductivity while the CFL is stable. This raises the possibility of a direct continuous phase transition between the chiral superconductor and the CFL. However, we show that generically the LFL close to the transition to the CFL is stable against superconductivity. Furthermore the evolution between the CFL and chiral superconductor goes through an intermediate stable LFL phase for weak attractive interactions. With stronger interactions, the evolution can instead go through a non-Abelian paired quantum Hall state.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Eliminating beam-induced depolarizing effects in the hydrogen jet target for high-precision proton beam polarimetry at the electron-ion collider

We analyze beam-induced depolarizing effects in the hydrogen jet target (HJET) at the relativistic heavy ion collider (RHIC), which has been used for absolute hadron beam polarimetry and shall be employed at the electron-ion collider (EIC). The EIC’s higher bunch repetition frequencies and shorter bunch durations shift beam harmonics to frequencies that can resonantly drive hyperfine transitions in hydrogen, threatening to depolarize the target atoms. Using frequency-domain analysis of beam harmonics and hyperfine transition frequencies, we establish a photon emission threshold above which beam-induced fields are too weak to cause significant depolarization. For EIC injection (23.5 GeV) and flattop (275 GeV), beam-induced depolarization through the bunch structure renders operation at the current RHIC magnetic guide field at the target (𝐵 0 =120⁢ mT) untenable. Increasing the magnetic guide field at the target to 𝐵 0 ≈ 400⁢ mT moves all hyperfine transition frequencies to at least 3 times the cutoff frequency, ensuring reliable absolute beam polarimetry with the required 1% precision at the EIC.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Exciton–Phonon Coupling Induces a New Pathway for Ultrafast Intralayer-to-Interlayer Exciton Transition and Interlayer Charge Transfer in WS 2 –MoS 2 Heterostructure: A First-Principles Study

Despite the weak, van der Waals interlayer coupling, photoinduced charge transfer vertically across atomically thin interfaces can occur within surprisingly fast, sub-50 fs time scales. An early theoretical understanding of charge transfer is based on a noninteracting picture, neglecting excitonic effects that dominate optical properties of such materials. We employ an ab initio many-body perturbation theory approach, which explicitly accounts for the excitons and phonons in the heterostructure. Our large-scale first-principles calculations directly probe the role of exciton-phonon coupling in the charge dynamics of the WS 2 /MoS 2 heterobilayer. We find that the exciton-phonon interaction induced relaxation time of photoexcited excitons at the K valley of MoS 2 and WS 2 is 67 and 15 fs at 300 K, respectively, which sets a lower bound to the intralayer-to-interlayer exciton transfer time and is consistent with experiment reports. We further show that electron-hole correlations facilitate novel transfer pathways that are otherwise inaccessible to noninteracting electrons and holes.

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

Geometric Delocalization in Two Dimensions

We demonstrate the existence of transient two-dimensional surfaces where a random-walking particle escapes to infinity in contrast to localization in standard flat two-dimensional space. We first prove that any rotationally symmetric two-dimensional membrane embedded in flat three-dimensional space cannot be transient. Then we formulate a criterion for the transience of a general asymmetric two-dimensional membrane. We use it to explicitly construct a class of transient two-dimensional manifolds with a nontrivial metric and height function but “zero average curvature,” which we dub “tablecloth manifolds.” The absence of the logarithmic infrared divergence of the Laplace-Beltrami operator in turn implies the absence of weak localization, nonexistence of bound states in shallow potentials, and breakdown of the Mermin-Wagner theorem and Kosterlitz-Thouless transition on the tablecloth manifolds, which may be realizable in both quantum simulators and corrugated two-dimensional materials.

Anderson localization↗
DOE OSTI2020

Multimode Storage of Quantum Microwave Fields in Electron Spins over 100 ms

In this work, we report long coherence times (up to 300 ms) for near-surface bismuth donor electron spins in silicon coupled to a superconducting microresonator, biased at a clock transition. This enables us to demonstrate the partial absorption of a train of weak microwave fields in the spin ensemble, their storage for 100 ms, and their retrieval, using a Hahn-echo-like protocol. Phase coherence and quantum statistics are preserved in the storage.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Molecule-surface interaction from van der Waals-corrected semilocal density functionals: The example of thiophene on transition-metal surfaces

Semilocal density functional approximations are widely used. None of them can capture the long-range van der Waals (vdW) attraction between separated subsystems, but they differ remarkably in the extent to which they capture intermediate-range vdW effects responsible for equilibrium bonds between neighboring small closed-shell subsystems. The local density approximation (LDA) often overestimates this effect, while the Perdew-Burke-Ernzerhof (PBE) generalized gradient approximation (GGA) underestimates it. The strongly constrained and appropriately normed (SCAN) meta-GGA often estimates it well. All of these semilocal functionals require an additive nonlocal correction such as the revised Vydrov-Van Voorhis 2010 (rVV10) to capture the long-range part. This work reports adsorption energies and the corresponding geometry of aromatic thiophene (C 4 H 4 S) bound to transition-metal surfaces. The adsorption process requires a genuine interplay of covalent and weak binding and requires a simultaneously accurate description of surface and adsorption energies with the correct prediction of the adsorption site. All these quantities must come from well-balanced short- and long-range correlation effects for a universally applicable method for weak interactions with chemical accuracy. Here, our methods indicate that the correct interplay is not present in any combination of recent meta-GGA's and rVV10. The simple short-range damping of the vdW correction scheme that is practically successful in the combination of GGA's and vdW approximations is less transferable in SCAN+rVV10 or in the revised version, revSCAN+rVV10. In addition, we present accurate random-phase-approximation-quality adsorption energies from a model based on the one of Zaremba and Kohn.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Ab initio study of ${(\nu_\ell,\ell^-)}$ and ${(\overline{\nu}_\ell,\ell^+)}$ inclusive scattering in $^{12}\hbox{C}$: confronting the MiniBooNE and $\hbox{T2K CCQE}$ data

We carry out an ab initio calculation of the neutrino flux-folded inclusive cross sections, measured on $^{12}$C by the MiniBooNE and T2K collaborations in the charged-current quasielastic regime. The calculation is based on realistic two- and three-nucleon interactions, and on a realistic nuclear electroweak current with one-and two-nucleon terms that are constructed consistently with these interactions and reproduce low-energy electroweak transitions. Numerically exact quantum Monte Carlo methods are utilized to compute the nuclear weak response functions, by fully retaining many-body correlations in the initial and final states and interference effects between one- and two-body current contributions. We employ a nucleon axial form factor of the dipole form with $\Lambda_A = 1.0$ or $1.15$ GeV, the latter more in line with a very recent lattice QCD determination. The calculated cross sections are found to be in good agreement with the neutrino data of MiniBooNE and T2K, and antineutrino MiniBooNE data, yielding a consistent picture of nuclei and their electroweak properties across a wide regime of energy and momenta.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗