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At least 1,405 records · Page 78
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Real-space observation of ergodicity transitions in artificial spin ice

Abstract Ever since its introduction by Ludwig Boltzmann, the ergodic hypothesis became a cornerstone analytical concept of equilibrium thermodynamics and complex dynamic processes. Examples of its relevance range from modeling decision-making processes in brain science to economic predictions. In condensed matter physics, ergodicity remains a concept largely investigated via theoretical and computational models. Here, we demonstrate the direct real-space observation of ergodicity transitions in a vertex-frustrated artificial spin ice. Using synchrotron-based photoemission electron microscopy we record thermally-driven moment fluctuations as a function of temperature, allowing us to directly observe transitions between ergodicity-breaking dynamics to system freezing, standing in contrast to simple trends observed for the temperature-dependent vertex populations, all while the entropy features arise as a function of temperature. These results highlight how a geometrically frustrated system, with thermodynamics strictly adhering to local ice-rule constraints, runs back-and-forth through periods of ergodicity-breaking dynamics. Ergodicity breaking and the emergence of memory is important for emergent computation, particularly in physical reservoir computing. Our work serves as further evidence of how fundamental laws of thermodynamics can be experimentally explored via real-space imaging.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Thermodynamic and electron transport properties of Ca 3 Ru 2 O 7 from first-principles phonon calculations and Boltzmann transport theory

Here, this work demonstrates a first-principles-based approach to obtaining finite temperature thermal and electronic transport properties which can be employed to model and understand mesoscale structural evolution during electronic, magnetic, and structural phase transitions. A computationally tractable model was introduced to estimate electron relaxation time and its temperature dependence. The model is applied to Ca 3 Ru 2 O 7 with a focus on understanding its electrical resistivity across the electronic phase transition at 48 K. A quasiharmonic phonon approach to the lattice vibrations was employed to account for thermal expansion while the Boltzmann transport theory including spin-orbit coupling was used to calculate the electron-transport properties, including the temperature dependence of electrical conductivity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Unusual Quasiparticles and Tunneling Conductance in Quantum Point Contacts in 𝜈 = 2/3 Fractional Quantum Hall Systems

Understanding topological matter in the fractional quantum Hall (FQH) effect requires identifying the nature of edge state quasiparticles. FQH edge state at the filling factor 𝜈 = 2/3 in the spin-polarized and unpolarized phases is represented by the two modes of composite fermions (CF) with the parallel or opposite spins described by the chiral Luttinger liquids. Tunneling through a quantum point contact (QPC) between different or similar spin phases is solved exactly. With the increase of the applied voltage, the QPC conductance grows from zero and saturates at 𝑒 2 /2⁢ℎ while a weak electron tunneling between the edge modes with the same spin transforms into a backscattering carried by the charge 𝑞 = 𝑒/2 quasiparticles. These unusual quasiparticles and conductance plateau emerge when one or two CF spin-polarized modes in the QPC tunnel into a single mode. Here, we propose experiments on the applied voltage and temperature dependence of the QPC conductance and noise that can shed light on the nature of edge states and FQH transport.

Anyons↗
DOE OSTI2025

Nanoscale engineering and dynamic stabilization of mesoscopic spin textures

Thermalization, while ubiquitous in physics, has traditionally been viewed as an obstacle to be mitigated. In contrast, we demonstrate here the use of thermalization in the generation, control, and readout of “shell-like” spin textures with interacting 13 C nuclear spins in diamond, wherein spins are polarized oppositely on either side of a critical radius. The textures span several nanometers and encompass many hundred spins; they are created and interrogated without manipulating the nuclear spins individually. Long-time stabilization is achieved via prethermalization to a Floquet-engineered Hamiltonian under the electronic gradient field: The texture is therefore metastable and robust against spin diffusion. This enables the state to endure over multiple minutes before it decays. Our work on spin-state engineering paves the way for applications in quantum simulation and nanoscale imaging.

42 ENGINEERING↗
DOE OSTI2021

Magnetization dynamics fingerprints of an excitonic condensate t 2 g 4 magnet

The competition between spin-orbit coupling (SOC) λ and electron-electron interaction U leads to a plethora of novel states of matter, extensively studied in the context of t 2 g 4 and t 2 g 5 materials, such as ruthenates and iridates. Excitonic magnets—the antiferromagnetic state of bounded electron-hole pairs-are prominent examples of phenomena driven by those competing energy scales. Interestingly, recent theoretical studies predicted that excitonic magnets can be found in the ground state of SOC t 2 g 4 Hubbard models. Here we present a detailed computational study of the magnetic excitations in that excitonic magnet, employing one-dimensional chains (via density matrix renormalization group) and small two-dimensional clusters (via Lanczos). Specifically, first we show that the low-energy spectrum is dominated by a dispersive (acoustic) magnonic mode, with extra features arising from the λ = 0 state in the phase diagram. Second, and more importantly, we found a novel magnetic excitation forming a high-energy optical mode with the highest intensity at wave-vector q → 0 . In the excitonic condensation regime at large U , we also have found a novel high-energy π mode composed solely of orbital excitations. Overall, these features do not appear all together in any of the neighboring states in the phase diagram and thus constitute unique fingerprints of the t 2 g 4 excitonic magnet, of importance in the analysis of neutron and resonant inelastic x-ray scattering experiments.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Opposite current-induced spin polarizations in bulk-metallic Bi 2 Se 3 and bulk-insulating Bi 2 Te 2 Se topological insulator thin flakes

One of the most fundamental and exotic properties of three-dimensional (3D) topological insulators (TIs) is spin-momentum locking (SML) of their topological surface states (TSSs), promising for potential applications in future spintronics. However, other possible conduction channels, such as a trivial two-dimensional electron gas (2DEG) with strong Rashba-type spin-orbit interaction (SOI) and bulk-conducting states that may possess a spin Hall effect (SHE), can coexist in 3D TIs, making determining the origin of the current-induced spin polarization (CISP) difficult. Here, we directly compared the CISP between bulk-insulating Bi 2 Te 2 Se (BTS221) and bulk-metallic Bi2Se3 thin flakes using spin potentiometry. In the bulk-insulating BTS221, the observed CISP has a sign consistent with the expected helicity of the SML of the TSS, but an opposite sign to its calculated bulk spin Hall conductivity. However, compared to BTS221, an opposite CISP is observed in the bulk-metallic Bi2Se3, consistent with both the expectations of its Rashba-Edelstein effect of the band-bending induced 2DEG and bulk intrinsic spin Hall Effect (SHE). If one assumes a representative occupation of the Rashba band of 3×10 13 cm –2 in Bi 2 Se 3 with a relevant relaxation time of 100 fs, the contribution to the CISP could be more dominated by the bulk intrinsic SHE. Our results provide an electrical way to distinguish the TSS from other possible conducting channels in spin transport measurements on 3D TIs, and open ways for the potential applications in charge-spin conversion devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Disorder-induced magnetoelastic behaviors of MnTexSbyBi1-x-y alloys

This dataset contains input and output files from density functional theory (DFT) simulations used to study the disorder-induced magnetoelastic behaviors of MnTexSbyBi1-x-y (0 ≤ x + y ≤ 1) alloys and their binary end members MnTe, MnSb, and MnBi. The alloys adopt the hexagonal NiAs-type (nickeline) structure and span ternary (MnTexSb1-x, MnTexBi1-x, MnBixSb1-x), and quaternary compositions across the full MnTe–MnSb–MnBi composition triangle. For each alloy composition, the dataset provides DFT calculations in three magnetic configurations: A-type antiferromagnetic (AFM), C-type AFM, and ferromagnetic (FM). Every magnetic configuration folder contains the fully relaxed crystal structure (CONTCAR), VASP input parameters (INCAR), and the main VASP output file (OUTCAR), from which total electronic energies, Mn magnetic moments, lattice parameters, and percent volume changes between magnetic states are extracted. These data are used to construct compositional phase diagrams, evaluate thermodynamic stability (formability), and map magnetoelastic responses across the alloy space. For A-type AFM and FM configurations, additional data are provided as follows: (i) FORCE_CONSTANTS and thermal_properties.yaml files at the top level of A-type_AFM/ and FM/ folders — present only for compositions marked with an asterisk (*) in Table I of the main text. These are derived from Phonopy finite-displacement calculations on full disordered 128-atom supercells and provide vibrational free energy, entropy (Svib)contribution from explicit disorder calculations. (Table I of the associated main manuscript) (ii) A VCA/ subfolder within A-type_AFM/ and FM/, containing FORCE_CONSTANTS and thermal_properties.yaml from Virtual Crystal Approximation phonon calculations (without spin-orbit coupling). VCA data are available for all compositions and are used to estimate vibrational contributions to the Gibbs free energy across the full composition space. (iii) A SOC/ subfolder containing CONTCAR, INCAR, and OUTCAR from spin-orbit coupling calculations, providing relativistic corrections to electronic energies and lattice parameters (Tables S2–S3 of the SM, and Table I of the main manuscript). (iv) A SOC/VCA/ subfolder containing FORCE_CONSTANTS and thermal_properties.yaml from VCA phonon calculations performed within the SOC framework, combining relativistic and vibrational thermodynamic corrections. The computed properties are used to map the AFM–FM magnetic crossover near MnTe0.75Sb0.25, demonstrate disorder- and spin-induced phonon broadening, identify a semiconductor-to-metal crossover, and quantify the pronounced magnetoelastic volume response near the magnetic phase boundary.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Observation of nuclear-spin Seebeck effect

Thermoelectric effects have been applied to power generators and temperature sensors that convert waste heat into electricity. The effects, however, have been limited to electrons to occur, and inevitably disappear at low temperatures due to electronic entropy quenching. Here, we report thermoelectric generation caused by nuclear spins in a solid: nuclear-spin Seebeck effect. The sample is a magnetically ordered material MnCO 3 having a large nuclear spin ( I = 5/2) of 55 Mn nuclei and strong hyperfine coupling, with a Pt contact. In the system, we observe low-temperature thermoelectric signals down to 100 mK due to nuclear-spin excitation. Our theoretical calculation in which interfacial Korringa process is taken into consideration quantitatively reproduces the results. The nuclear thermoelectric effect demonstrated here offers a way for exploring thermoelectric science and technologies at ultralow temperatures.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

DFT Plus DMFT Study of Spin-Charge-Lattice Coupling in Covalnt LaCoO{siub 3}.

We study energetics and the nature of both homogeneous and mixed spin (MS) states in LaCoO3 incorporating structural changes of the crystal volume expansion and the Co-O bond disproportionation (BD) during the spin-state transition using the density functional theory plus dynamical mean field theory (DFT + DMFT) method. DFT + DMFT predicts that energetics of both excited spin states are almost the same while DFT + U calculations of the same structures energetically favor the MS states and produce various metastable solutions whose energetics depend sensitively on final spin states. Within DFT + DMFT, the homogeneous spin state in the expanded crystal volume shows the multiconfigurational nature with non-negligible occupancy probabilities of both high spin (HS) and low spin (LS) states along with d(6) and d(7) charge configurations indicating the dynamically fluctuating nature of spin and charge states due to the Co-O covalency. The nature of the MS state under the BD structure reveals that Co sites with the long Co-O bonds develop a Mott insulating state and favor HS with a d(6) configuration, while more covalent Co sites with the short Co-O bonds occupy more LS states with a d(7) configuration and behave as a band insulator, as a result, charge ordering is induced in the BD structure from the spin-state ordering. We also find that both energetics and electronic structure sensitively depend on the Co-O covalency effect, which can be tuned by changing the double counting potential and the resulting d occupancy (N-d), and N-d close to 6.7 is consistent with the nature of the spin-state transition. Our results show that structural changes during the spin-state transition can play an important role in understanding energetics and electronic structure of LaCoO3.

Park, Hyowon↗
DOE OSTI2023

Electron doping of a double-perovskite flat-band system

Electronic structure calculations indicate that the Sr 2 FeSbO 6 double perovskite has a flat-band set just above the Fermi level that includes contributions from ordinary subbands with weak kinetic electron hopping plus a flat subband that can be attributed to the lattice geometry and orbital interference. To place the Fermi energy in that flat band, electron-doped samples with formulas Sr 2- x La x FeSbO 6 (0 ≤ x ≤ 0.3) were synthesized, and their magnetism and ambient temperature crystal structures were determined by high-resolution synchrotron X-ray powder diffraction. All materials appear to display an antiferromagnetic-like maximum in the magnetic susceptibility, but the dominant spin coupling evolves from antiferromagnetic to ferromagnetic on electron doping. Which of the three subbands or combinations is responsible for the behavior has not been determined.

Science & Technology - Other Topics↗
NASA NTRS1972

Angular dependence of electron impact excitation cross sections of O2.

Study of the electron-impact excitation spectrum of O2 at 20 and 45 eV impact energies and at scattering angles ranging from 10 to 90 deg. The angular behavior of the differential scattering cross sections for excitation of the a super 1 delta sub g, b super 1 sigma sub g (+), B super 3 sigma sub u (-) states for the 9.97-eV ('longest' band) and the 10.29-eV ('second' band) transitions, for the broad feature at 6.1 eV energy-loss, and for elastic scattering is determined. The experimentally measured relative differential and integral cross sections for these processes are approximately normalized to the absolute scale. The intensities of the different transitions in optical and electron-impact spectra are compared, and the importance of spin-orbit coupling and exchange processes is discussed. It is found that the energy-loss feature at 6.1 eV in the electron-impact spectrum is mostly due to the excitation of the c super 1 sigma sub u (-) state, and not the A super 3 sigma sub u (+) state, as had been previously thought.

Trajmar, S.↗
DOE OSTI2026

Opportunities for imaging light nuclei with a second interaction region at the Electron-Ion Collider

The upcoming Electron-Ion Collider (EIC) will address several outstanding puzzles in modern nuclear physics. Key questions—such as the partonic structure of nucleons and nuclei and the origin of their mass and spin—can be explored through high-energy electron-proton and electron-nucleus collisions. Here, to maximize its scientific reach, the EIC community has advocated for the addition of a second interaction region equipped with a detector complementary to the EIC general purpose collider detector, ePIC. The preconceptual design of this interaction region aims to provide a different configuration from the first interaction region, which enhances forward acceptance at very small scattering angles (𝜃 ∼0 mrad). This machine configuration would significantly benefit exclusive, tagging, and diffractive physics programs, complementing those of the ePIC experiment. In particular, accessing coherent diffractive processes on light nuclei by tagging of the full, intact nucleus is essential for mapping their spatial parton distributions. In this work, we present an exploratory study of the detection capabilities for light nuclei at a second EIC interaction region, with a detailed discussion of the accessible kinematic phase space and its implications for imaging.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Simulating low-energy neutrino interactions with MARLEY

Monte Carlo event generators are a critical tool for the interpretation of data obtained by neutrino experiments. Several modern event generators are available which are well-suited to the GeV energy scale used in studies of accelerator neutrinos. However, theoretical modeling differences make their immediate application to lower energies difficult. In this paper, I present a new event generator, MARLEY, which is designed to better address the simulation needs of the low-energy (tens of MeV and below) neutrino community. The code is written in C++14 with an optional interface to the popular ROOT data analysis framework. The current release of MARLEY (version 1.2.0) emphasizes simulations of the reaction 40 Ar ( ν e , e − ) 40 K ⁎ but is extensible to other channels with suitable user input. This paper provides detailed documentation of MARLEY's implementation and usage, including guidance on how generated events may be analyzed and how MARLEY may be interfaced with external codes such as Geant4. Further information about MARLEY is available on the official website at http://www.marleygen.org. Program title:MARLEY 1.2.0 CPC Library link to program files:https://doi.org/10.17632/4v7zxnc8j3.1 Developer's respository link:http://github.com/MARLEY-MC/marley Code Ocean capsule:https://codeocean.com/capsule/9868179 Licensing provisions: GNU General Public License 3.0 Programming language: C++14 External routines/libraries used: GNU Scientific Library [1,2] (required), ROOT [3,4] (optional) Nature of problem: Simulation of neutrino-nucleus scattering events at energies of tens-of-MeV and below Solution method: Initial two-to-two scattering kinematics are sampled using the allowed approximation differential cross section and tables of precomputed nuclear matrix elements. Subsequent de-excitations of the remnant nucleus are simulated using a Monte Carlo implementation of the Hauser-Feshbach statistical model and tabulated γ-ray decay schemes for discrete nuclear levels. Additional comments including restrictions and unusual features: Input data are provided with the code that are suitable for producing simulations of the charged-current reaction 40 Ar ( ν e , e − ) 40 K ⁎ , coherent elastic neutrino-nucleus scattering on spin-zero target nuclei, and neutrino-electron elastic scattering on any atomic target. Preparation of new reaction input files (whose format is documented in Appendix B) would enable other reaction channels and nuclear targets to be handled by the existing code framework. Although there is no maximum neutrino energy enforced by the code itself, realistic neutrino-nucleus scattering events may be generated up to roughly 50 MeV. Above this energy, the effects of forbidden nuclear transitions, which are neglected in the current treatment of the cross sections (see section 2.1), become increasingly important.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Vacancy-Dependent Diffusion Mechanism in Oxygen-Defective SrFeO 3 Perovskite Materials: First-Principles Density Functional Theory and Experimental Approach

Understanding oxygen diffusion at the atomic scale in SrFeO 3−δ perovskites is crucial for developing oxygen storage materials with optimal performance. Such materials are required to have high stability, corrosion resistance, and acceptable oxygen storage capacity at moderate operating temperatures and pressures. Here, in this study, we used first-principles density functional theory and thermogravimetric analysis to study the vacancy-dependent oxygen diffusion in oxygen-deficient SrFeO 3−δ (δ = 0, 0.065, 0.125, 0.25, 0.5) perovskites. The electronic structures, including the partial- and spin-resolved density of states, for different SrFeO 3−δ phases were calculated and compared with available experimental and theoretical results. By mapping the migration pathways, we investigated diffusion mechanisms and calculated the energy barriers for oxygen diffusion in cubic, orthorhombic, and brownmillerite phases of SrFeO 3−δ perovskites. Using the calculated energy barriers, we deduced the diffusion time scales and diffusion coefficients within SrFeO 3−δ . A diffusion coefficient on the order of 10 –8 m 2 /s was obtained for SrFeO 2.875 . We experimentally investigated the roles of temperature and oxygen partial pressures on the redox kinetics and deduced the kinetics rate and diffusion density, which agreed well with the calculated values for the density of diffusing oxygen vacancy in the lattice. Our results showed that the energy barrier tends to reduce at higher oxygen concentrations. Our results serve as an important guideline for designing oxygen storage materials with optimal redox kinetics.

chemical looping with oxygen uncoupling (CLOU)↗
DOE OSTI2026

Detecting impurity-specific effects on structure and radiolytic hydrogen production in aluminum hydroxide

While radiolytic hydrogen (H 2 ) generation is an intrinsic property of aqueous and mineral radiolysis in nuclear waste systems, detection of the sub-ns events leading to H 2 generation is challenging. Interfacial processes involving key mineral phases in the sludge, e.g., gibbsite (α-Al(OH) 3 ), have been implicated, with impurities affecting the amount of H 2 generated. To understand why gibbsite synthesized from nitrate precursors produces less H 2 than gibbsite from chloride precursors, we paired 27 Al multiple quantum magic angle spinning (MQMAS) NMR spectroscopy to determine structural heterogeneity with transverse-field muon spin rotation (TF-μSR) to probe electron availability. MQMAS revealed greater structural disorder in the gibbsite synthesized with nitrate (NO 3 -gibbsite). Correspondingly, TF-μSR showed a larger diamagnetic fraction for NO 3 -gibbsite, indicating reduced persistence of μ + -electron bound states (muonium or other radicals) and thus fewer electrons available for reaction on the sub-ns timescale. This establishes a correlation between impurity-induced disorder and electron loss. The diamagnetic fraction serves as a signature for these sub-ns events, as it provides a key constraint for predictive models without currently resolving whether the electron is lost to direct chemical scavenging or trapping at lattice defects.

Graham, Trent R. [Pacific Northwest National Labor↗
DOE OSTI2021

Structural, magneto transport and magnetic properties of Ruddlesden–Popper La 2-2x Sr 1+2x Mn 2 O 7 (0.42≤x≤0.52) layered manganites

The magneto transport of Ruddlesden–Popper, La 2-2x Sr 1+2x Mn 2 O 7 (0.42≤x≤0.52), 2-dimensional bilayered manganites have been investigated in a broad temperature range. The samples have been synthesized using the solid-state reaction method. Rietveld refinement of the X-ray diffraction data indicates the tetragonal structure formation with I4/mmm space group. The resistivity curves of the samples present a general characteristic of metal-insulator (MI) transition at certain temperature (T MI ). Besides, for samples with x = 0.48, 0.50, and 0.52, at a certain temperature (T CO ) well below T MI the charge ordering is also evident. Furthermore, the samples display a shallow upturn in resistivity below T min due to the Kondo like spin scattering effect, weak localization and electron-phonon interaction. The high temperature semiconducting (T>T MI ) region, the resistivity curve follows the 3D Mott’s variable hopping transport mechanism. The overall suppression of resistivity accounts for a substantial magnetoresistance by applying a magnetic field and the characteristic change in T MI , T CO , and T min are discussed. Temperature-dependent magnetization demonstrates the suppression of ferromagnetism and evident of antiferromagnetic nature with an apparent charge ordering with increasing concentration of Sr 2+ .

36 MATERIALS SCIENCE↗