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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 1,081 records · Page 60
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Mott insulators in moiré transition metal dichalcogenides at fractional fillings: Slave-rotor mean-field theory

In this study, we study a slave-rotor mean-field theory of an extended Hubbard model, applicable to transition metal dichalcogenide moiré systems, that captures both the formation of Wigner crystals as well as exotic spin states on top of these charge backgrounds. Phase diagrams are mapped out for different choices of long-range Coulomb repulsion strength, reproducing several experimentally found Wigner crystal states. Assuming unbroken time-reversal symmetry, we find several spin-liquid states as well as dimer states at fractional fillings. While spin dimer states are always found to have the lowest mean-field energy, several spin-liquid states are energetically competitive and may be stabilized by including gauge fluctuations or further interaction terms. We further discuss possible experimental signatures of these states pertinent to two-dimensional moiré heterostructures.

Charge order↗
DOE OSTI2024

Magnetic field induced partially polarized chiral spin liquid in a transition metal dichalcogenide moiré system

As one of the most intriguing states of matter, the chiral spin liquid (CSL) has attracted much scientific interest while its existence and mechanism in crystalline strongly correlated systems remain hotly debated. On the other hand, strong correlation driven emergent phenomena can be realized in twisted transition metal dichalcogenide bilayers with a tremendously tunable large length scale providing a new platform for the emergence of CSLs. Here, we focus on a strongly correlated model relevant to heterobilayer WSe 2 /MoSe 2 and investigate the Mott insulating phase at half filling under an out-of-plane magnetic field. Considering both its orbital and spin Zeeman effects we identify three conventionally ordered phases including a 120° Néel phase, a stripe phase, and an up-up-down phase. For intermediate fields an emergent quantum spin liquid phase is identified with partial spin polarization. We further characterize its topological nature as the v = 1/2 Laughlin CSL through the topological entanglement spectrum and quantized spin pumping under spin flux insertion. In addition, we map out the quantum phase diagram for different twisted angles in an experimentally accessible parameter regime.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Theory of topological defects and textures in two-dimensional quantum orders with spontaneous symmetry breaking

In this article, we consider two-dimensional (2d) quantum many-body systems with long-range orders, where the only gapless excitations in the spectrum are Goldstone modes of spontaneously broken continuous symmetries. To understand the interplay between classical long-range order of local order parameters and quantum order of long-range entanglement in the ground states, we study the topological point defects and textures of order parameters in such systems. We show that the universal properties of point defects and textures are determined by the remnant symmetry enriched topological order in the symmetry-breaking ground states with a nonfluctuating order parameter, and provide a classification for their properties based on the inflation-restriction exact sequence. We highlight a few phenomena revealed by our theory framework. First, in the absence of intrinsic topological orders, we show a connection between the symmetry properties of point defects and textures to deconfined quantum criticality. Second, when the symmetry-breaking ground state has intrinsic topological orders, we show that the point defects can permute different anyons when braided around. They can also obey projective fusion rules in the sense that multiple vortices can fuse into an Abelian anyon, a phenomenon for which we coin “defect fractionalization.” Finally, we provide a formula to compute the fractional statistics and fractional quantum numbers carried by textures (skyrmions) in Abelian topological orders.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Data-driven model validation for neutrino-nucleus cross section measurements

Neutrino-nucleus cross section measurements are needed to improve interaction modeling to meet the precision needs of neutrino experiments in efforts to measure oscillation parameters and search for physics beyond the Standard Model. We review the difficulties associated with modeling neutrino-nucleus interactions that lead to a dependence on event generators in oscillation analyses and cross section measurements alike. We then describe data-driven model validation techniques intended to address this model dependence. The method relies on utilizing various goodness-of-fit tests and the correlations between different observables and channels to probe the model for defects in the phase space relevant for the desired analysis. These techniques shed light on relevant mismodeling, allowing it to be detected before it begins to bias the cross section results. We compare more commonly used model validation methods which directly validate the model against alternative ones to these data-driven techniques and show their efficacy with fake data studies. These studies demonstrate that employing data-driven model validation in cross section measurements represents a reliable strategy to produce robust results that will stimulate the desired improvements to interaction modeling.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Magnetic phase diagram and multiple field-induced states in the intermetallic triangular-lattice antiferromagnet NdAuAl 4 Ge 2 with Ising-like spins

Geometrical frustration and the enhancement of strong quantum fluctuations in two-dimensional triangular antiferromagnets can lead to various intriguing phenomena. Here, in this work, we studied the spin-1/2 triangular lattice antiferromagnet NdAuAl 4 Ge 2 . Thermodynamic and transport properties, such as magnetization and specific heat together with the resistivity measurements were performed. In zero field, two successive phase transitions were observed at T N1 = 1.75 ± 0.02 and T N2 = 0.49 ± 0.02 K, respectively. Under magnetic field, XXZ-type anisotropy was revealed with the moments pointing along the easy c axis. For B∥c, multiple field-induced states were observed, and the magnetic phase diagram was established based on the specific-heat and magnetization data. The temperature-dependent resistivity measurements indicate that NdAuAl 4 Ge 2 is a good metal. It is very likely that both the long-range Ruderman-Kittel-Kasuya-Yosida interactions and the geometrical frustration play important roles in this case.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Almost strong zero modes at finite temperature

Interacting fermionic chains exhibit extended regions of topological degeneracy of their ground states as a result of the presence of Majorana or parafermionic zero modes localized at the edges. In the opposite limit of infinite temperature, the corresponding nonintegrable spin chains, obtained via generalized Jordan-Wigner mapping, are known to host so-called almost strong zero modes, which are long-lived with respect to any bulk excitations. Here we study the fairly unexplored territory that bridges these two extreme cases of zero and infinite temperature. We blend two established techniques for states, the Lanczos series expansion and a tensor network ansatz, uplifting them to the level of operator algebra. This allows us to efficiently simulate large system sizes for arbitrarily long timescales and to extract the temperature-dependent decay rates. We observe that for the Kitaev-Hubbard model, the decay rate of the edge mode depends exponentially on the inverse temperature 𝛽, and on an effective energy scale Δ eff that is greater than the thermodynamic gap of the system Δ.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Symmetry Breaking and Ascending in the Magnetic Kagome Metal FeGe

Spontaneous symmetry breaking—the phenomenon in which an infinitesimal perturbation can cause the system to break the underlying symmetry—is a cornerstone concept in the understanding of interacting solid-state systems. In a typical series of temperature-driven phase transitions, higher-temperature phases are more symmetric due to the stabilizing effect of entropy that becomes dominant as the temperature is increased. However, the opposite is rare but possible when there are multiple degrees of freedom in the system. Here, we present such an example of a symmetry-ascending phenomenon upon cooling in a magnetic kagome metal FeGe by utilizing neutron Larmor diffraction and Raman spectroscopy. FeGe has a kagome lattice structure with simple A-type antiferromagnetic order below Néel temperature T N ≈ 400 K and a charge density wave (CDW) transition at T CDW ≈ 110 K , followed by a spin-canting transition at around 60 K. In the paramagnetic state at 460 K, we confirm that the crystal structure is indeed a hexagonal kagome lattice. On cooling to around T N , the crystal structure changes from hexagonal to monoclinic with in-plane lattice distortions on the order of 10 − 4 and the associated splitting of the double-degenerate phonon mode of the pristine kagome lattice. Upon further cooling to T CDW , the kagome lattice shows a small negative thermal expansion, and the crystal structure gradually becomes more symmetric upon further cooling. A tendency of increasing the crystalline symmetry upon cooling is unusual; it originates from an extremely weak structural instability that coexists and competes with the CDW and magnetic orders. These observations are against the expectations for a simple model with a single order parameter and hence can only be explained by a Landau free energy expansion that takes into account multiple lattice, charge, and spin degrees of freedom. Thus, the determination of the crystalline lattice symmetry as well as the unusual spin-lattice coupling is a first step towards understanding the rich electronic and magnetic properties of the system, and it sheds new light on intertwined orders where the lattice degree of freedom is no longer dominant. Published by the American Physical Society 2024

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Simultaneous type-I and type-II phase matching for second-order nonlinearity in integrated lithium niobate waveguide

Second-order optical nonlinearity is widely used for both classical and quantum photonic applications. Due to material dispersion and phase matching requirements, the polarization of optical fields is pre-defined during the fabrication. Only one type of phase matching condition is normally satisfied, and this limits the device flexibility. Here, we demonstrate that phase matching for both type-I and type-II second-order optical nonlinearity can be realized simultaneously in the same waveguide fabricated from thin-film lithium niobate. This is achieved by engineering the geometry dispersion to compensate for the material dispersion and birefringence. The simultaneous realization of both phase matching conditions is verified by the polarization dependence of second-harmonic generation. Correlated photons are also generated through parametric down conversion from the same device. This work provides a novel approach to realize versatile photonic functions with flexible devices.

Briggs, Ian↗
DOE OSTI2022

2022 Los Alamos National Laboratory Test and Analysis Abstracts

The abstracts included in this document are: Responsiveness, Modernization, and Radiography Test at the Centrifuge Test Facility; LANL Hostile Blast Testing Capability Development; Digital Image Correlation Measurement of B61 Center Case Fragmentation Test; and Collaborative Analysis Testing Techniques (CATT) Phase 1.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗
DOE OSTI2026

Quantum Computing Algorithms and Applications for Coherent and Strongly Correlated Chemical Systems

This project advanced quantum algorithms, quantum information theory, strongly correlated electronic structure methods, molecular quantum materials, and exciton transport imaging in coherent condensed phase systems. Across the award period, the team developed new methods for open-quantum-system simulation, Hamiltonian learning, state tomography, reduced-density-matrix and contracted-quantum eigensolver approaches, and quantum diagnostics for device capability and openness.

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

Data-driven model validation for neutrino-nucleus cross section measurements

Neutrino-nucleus cross section measurements are needed to improve interaction modeling to meet the precision needs of neutrino experiments in efforts to measure oscillation parameters and search for physics beyond the Standard Model. We review the difficulties associated with modeling neutrino-nucleus interactions that lead to a dependence on event generators in oscillation analyses and cross section measurements alike. We then describe data-driven model validation techniques intended to address this model dependence. The method relies on utilizing various goodness-of-fit tests and the correlations between different observables and channels to probe the model for defects in the phase space relevant for the desired analysis. These techniques shed light on relevant mismodeling, allowing it to be detected before it begins to bias the cross section results. We compare more commonly used model validation methods which directly validate the model against alternative ones to these data-driven techniques and show their efficacy with fake data studies. These studies demonstrate that employing data-driven model validation in cross section measurements represents a reliable strategy to produce robust results that will stimulate the desired improvements to interaction modeling.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Multimodal X-ray Microscopy: The Kinetics of Cu in CdTe Absorbers

The behavior of solar cells is very often limited by inhomogeneously distributed nanoscale defects. This is the case throughout the entire lifecycle of the solar cell, from the distribution of elements and defects during solar cell growth as well as the charge-collection and recombination during operation, to degradation and failure mechanisms due to impurity diffusion, crack formation, and irradiation- and heat-induced cell damage This has been known for a while in the field of crystalline silicon, but inhomogeneities are far more abundant in polycrystalline materials, and are the limiting factor in thin-film solar cells where grain sizes are often on the order of the diffusion length. We showed that the high penetration of hard X-rays combined with the high sensitivity to elemental distribution, structure, and spatial resolution offers a unique avenue for highly correlative studies at the nanoscale. We presented results on Cu-doped CdTe, where carrier collection is directly correlated to the kinetics of Cu inside the absorber and the particular Cu-phases at the ZnTe/CdTe interface. We complemented the results with modeling using PVRD-FASP and PyCDTS, where the X-ray beam induced profile can be reproduced by the equilibrium defect concentrations proposed by the solvers.

Bertoni, Mariana↗
DOE OSTI2026

Ferrimagnetism of ultracold fermions in a multiband Hubbard system

Strongly correlated materials feature multiple electronic orbitals, which are crucial to accurately understanding their many-body properties. In such multiband models, quantum interference can lead to flat energy bands with large degeneracy that gives rise to itinerant magnetic phases. Here, we report on signatures of a ferrimagnetic state realized in a Lieb lattice with ultracold fermions, characterized by antialigned magnetic moments with antiferromagnetic correlations, and concomitant with a finite spin polarization. The signatures remain robust when increasing repulsive interactions from the weakly interacting to the Heisenberg regime and emerge when continuously tuning the lattice unit cell from a square to a Lieb geometry. Our flexible approach paves the way toward exploring exotic phases, such as quantum spin liquids in kagome lattices and heavy fermion behavior in Kondo models.

Lebrat, Martin [Harvard Univ., Cambridge, MA (Unit↗
DOE OSTI2021

Magnetic imaging and statistical analysis of the metamagnetic phase transition of FeRh with electron spins in diamond

Magnetic imaging based on nitrogen-vacancy (NV) centers in diamond has emerged as a powerful tool for probing magnetic phenomena in fields ranging from biology to physics. A key strength of NV sensing is its local-probe nature, enabling high-resolution spatial images of magnetic stray fields emanating from a sample. However, this local character can also form a drawback for analyzing the global properties of a system, such as a phase transition temperature. Here, we address this challenge by using statistical analyses of magnetic-field maps to characterize the first-order temperature-driven metamagnetic phase transition from the antiferromagnetic to the ferromagnetic state in FeRh. After imaging the phase transition and identifying the regimes of nucleation, growth, and coalescence of ferromagnetic domains, we statistically characterize the spatial magnetic-field maps to extract the transition temperature and thermal hysteresis width. By analyzing the spatial correlations of the maps in relation to the magnetocrystalline anisotropy and external magnetic field, we detect a reorientation of domain walls across the phase transition. The employed statistical approach can be extended to the study of other magnetic phenomena with NV magnetometry or other sensing techniques.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Kinetic theory of particle-in-cell simulation plasma and the ensemble averaging technique

Abstract We derive the kinetic theory of fluctuations in physically and numerically stable particle-in-cell (PIC) simulations of electrostatic plasmas. The starting point is the single-time correlation at the start of the simulation between the statistical fluctuations of the weighted densities of macroparticle centers in the plasma particle phase-space. The fluctuations are associated with different initial conditions, typically due to the random initial conditions (in velocity space) of the macroparticles/simulation plasma, assigned according to their initial distribution of probability. The single-time correlations at all time steps and in each spatial grid cell are then determined from the Laplace–Fourier transforms of the discretized Klimontovich-like equation for the macroparticles and Maxwell’s equations for the fields, as computed by modern PIC codes. We recover the expressions for the electrostatic field and the plasma particle density fluctuation autocorrelation spectra as well as the kinetic equations describing the average evolution of PIC-simulated plasma particles, first derived by Langdon (1970b Proc. 4th Conf. Numerical Simulation of Plasmas ) using a test macroparticle approach perturbing a discretized Vlasovian plasma and then averaging the obtained physical quantity over the initial macroparticle velocity distribution. We generalize and extend these results to the modern algorithms in PIC codes using arbitrary macroparticle weights. Analytical estimates of statistical fluctuation amplitudes are derived as a function of the plasma simulation parameters, using the central limit theorem in the limit of a large number of macroparticles per cell. The theory is then used to analyze the ensemble averaging technique of PIC simulations where statistical averages are performed over ensembles of PIC simulations, modeling the same plasma physics problem but using different statistical realizations of the initial distribution functions of the macroparticles. This method is illustrated by linear Landau damping uncovering (from noise, which is usually considered numerical) the physical fluctuations driven by a single small amplitude electrostatic wave perturbing a PIC simulation plasma in equilibrium.

fluctuations correlations↗
DOE OSTI2025

Multipoint Correlations in Poisson Media

Multipoint correlations in randomly heterogeneous composite media are determined by the probability that a set of points belong to specific phases. They determine a wide range of macroscopic transport properties such as conductivity, dielectric constant, diffusion coefficient, and transmittance. The Poisson model—a random tesselation of space by hyperplanes—provides realistic descriptions of heterogeneous media in, e.g., radiation-transport applications; yet, until now, it has lacked closed-form expressions for its multipoint correlations. We resolve this problem by presenting an exact solution for the multipoint correlations in the Poisson model. By comparing it to Monte Carlo simulations of four-point correlations in three dimensions, we demonstrate the accuracy of our solution. In conclusion, we visualize the multipoint correlations and discuss their features.

Amorphous materials↗
DOE OSTI2024

Voltage waveform tailoring for high aspect ratio plasma etching of SiO 2 using Ar/CF 4 /O 2 mixtures: Consequences of low fundamental frequency biases

The use of non-sinusoidal waveforms in low pressure capacitively coupled plasmas intended for microelectronics fabrication has the goal of customizing ion and electron energy and angular distributions to the wafer. One such non-sinusoidal waveform uses the sum of consecutive harmonics of a fundamental sinusoidal frequency, f 0 , having a variable phase offset between the fundamental and even harmonics. In this paper, we discuss results from a computational investigation of the relation between ion energy and DC self-bias when varying the fundamental frequency f 0 for capacitively coupled plasmas sustained in Ar/CF 4 /O 2 and how those trends translate to a high aspect ratio etching of trenches in SiO 2 . The fundamental frequency, f 0 , was varied from 1 to 10 MHz and the relative phase from 0° to 180°. Two distinct regimes were identified. Average ion energy onto the wafer is strongly correlated with the DC self-bias at high f 0 , with there being a maximum at φ = 0° and minimum at φ = 180°. In the low frequency regime, this correlation is weak. Average ion energy onto the wafer is instead dominated by dynamic transients in the applied voltage waveforms, with a maximum at φ = 180° and minimum at φ = 0°. The trends in ion energy translate to etch properties. In both, the high and low frequency regimes, higher ion energies translate to higher etch rates and generally preferable final features, though behaving differently with phase angle.

36 MATERIALS SCIENCE↗