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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 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Structural disorder-driven topological phase transition in noncentrosymmetric BiTeI

In this work, we investigate using local structural disorder to induce a topologically nontrivial phase in a solid state system. Using first-principles calculations, we introduce structural disorder in the trivial insulator BiTeI and observe the emergence of a topological insulating phase. By modifying the bonding environments, the crystal-field splitting is enhanced, with spin-orbit interactions producing a band inversion in the bulk electronic structure. Analysis of the Wannier charge centers and the surface electronic structure reveals a strong topological insulator with Dirac surface states. Finally, we propose a prescription for inducing topological states from disorder in crystalline materials. Understanding how local environments produce topological phases is a key step for predicting disordered and amorphous topological materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Quantifying the topology of magnetic skyrmions in three dimensions

Magnetic skyrmions have so far been treated as two-dimensional spin structures characterized by a topological winding number. However, in real systems with the finite thickness of the device material being larger than the magnetic exchange length, the skyrmion spin texture extends into the third dimension and cannot be assumed as homogeneous. Using soft x-ray laminography, we reconstruct with about 20-nanometer spatial (voxel) size the full three-dimensional spin texture of a skyrmion in an 800-nanometer-diameter and 95-nanometer-thin disk patterned into a 30× [iridium/cobalt/platinum] multilayered film. A quantitative analysis finds that the evolution of the radial profile of the topological skyrmion number is nonuniform across the thickness of the disk. Estimates of the micromagnetic energy densities suggest that the changes in topological profile are related to nonuniform competing energetic interactions. Our results provide a foundation for nanoscale metrology for spintronics devices using topology as a design parameter.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Modular HF Isolated MV String Inverters Enable a New Paradigm for Large PV Farms

The “Modular HF Isolated MV String Inverters Enable a New Paradigm for Large PV Farms” project focuses on exploring alternative power converter and system-level plant configurations to achieve the lowest cost and highest energy output for a given solar plus storage (e.g., PV + battery) plant, including the use of medium voltage (MV) collection while taking into account detailed models of all elements. To realize this objective, four approaches were utilized (i) employ a novel Medium Voltage String Inverter (MVSI) topology (soft switching solid state transformer – S4T) to convert 1000 Vdc to 4.16 kVac; (ii) plant collection using standard, low-cost overhead MV distribution network; (iii) enable energy storage integration without additional converter cost to achieve dispatchability of the PV resource; and (iv) provide advanced functionality (autonomous operation, track ISO signals for dynamic balancing and ancillary services, and PV farm operation as a virtual grid resource). Subsequently and in alignment with the previously mentioned approaches, the project was structured in five efforts (i) S4T MVSI simulation and design; (ii) system analysis and storage optimization; (iii) financial analysis; (iv) power converter prototype build and test; and (v) regulatory and commercial impact study. The outcomes provided by each effort can be summarized as follows (i) Project explored the use of MV AC distribution architecture for hybrid PV+storage utility-scale PV farms; (ii) Detailed loss and LCOE analysis for AC and DC side BESS architecture, including multiple converter topologies, as well as for proposed MVSI/MDCT systems; (iii) MVSI was built and holds promise but needs lower-cost high-voltage Si-C devices, which does not seem possible in the near term; (iv) MDCT provides a simpler modular building block – validated through HIL and farm level modeling, simulation and experimental validation; (v) 300 kVA MDCT prototype built and tested, technology is being commercialized; and (vi) Regulatory model of utility building PV plants, where PV panels are treated as DC generation (IPP), seems viable and can allow improved grid integration.

14 SOLAR ENERGY↗
DOE OSTI2021

MUSiC: a model-unspecific search for new physics in proton–proton collisions at $\sqrt{s} = 13\,\text {TeV} $

Results of the Model Unspecific Search in CMS (MUSiC), using proton–proton collision data recorded at the LHC at a centre-of-mass energy of 13TeV, corresponding to an integrated luminosity of 35.9 fb -1 , are presented. The MUSiC analysis searches for anomalies that could be signatures of physics beyond the standard model. The analysis is based on the comparison of observed data with the standard model prediction, as determined from simulation, in several hundred final states and multiple kinematic distributions. Events containing at least one electron or muon are classified based on their final state topology, and an automated search algorithm surveys the observed data for deviations from the prediction. The sensitivity of the search is validated using multiple methods. No significant deviations from the predictions have been observed. For a wide range of final state topologies, agreement is found between the data and the standard model simulation. This analysis complements dedicated search analyses by significantly expanding the range of final states covered using a model independent approach with the largest data set to date to probe phase space regions beyond the reach of previous general searches.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Search for new particles in final states with a boosted top quark and missing transverse momentum in proton-proton collisions at $\sqrt{s}$ = 13 TeV with the ATLAS detector

A search for events with one top quark and missing transverse momentum in the final state is presented. The fully hadronic decay of the top quark is explored by selecting events with a reconstructed boosted top-quark topology produced in association with large missing transverse momentum. The analysis uses 139 fb -1 of proton-proton collision data at a centre-of-mass energy of $\sqrt{s}$ = 13 TeV recorded during 2015-2018 by the ATLAS detector at the Large Hadron Collider. The results are interpreted in the context of simplified models for Dark Matter particle production and the single production of a vector-like T quark. Without significant excess relative to the Standard Model expectations, 95% confidence-level upper limits on the corresponding cross-sections are obtained. The production of Dark Matter particles in association with a single top quark is excluded for masses of a scalar (vector) mediator up to 4.3 (2.3) TeV, assuming m χ = 1 GeV and the model couplings λ q = 0.6 and λ χ = 0.4 (a = 0.5 and g χ = 1). The production of a single vector-like T quark is excluded for masses below 1.8 TeV assuming a coupling to the top quark κ T = 0.5 and a branching ratio for T → Zt of 25%.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Large asymmetric anomalous Nernst effect in the antiferromagnet SrIr 0.8 Sn 0.2 O 3

A large anomalous Nernst effect is essential for thermoelectric energy-harvesting in the transverse geometry without external magnetic field. It's often connected with anomalous Hall effect, especially when electronic Berry curvature is believed to be the driving force. This approach implicitly assumes the same symmetry for the Nernst and Hall coefficients, which is however not necessarily true. Here we report a large anomalous Nernst effect in antiferromagnetic SrIr 0.8 Sn 0.2 O 3 that defies the antisymmetric constraint on the anomalous Hall effect imposed by the Onsager reciprocal relation. The observed spontaneous Nernst thermopower quickly reaches the sub-μV/K level below the Néel transition around 250 K, which is comparable with many topological antiferromagnetic semimetals and far excels other magnetic oxides. Our analysis indicates that the coexistence of significant symmetric and antisymmetric contributions plays a key role, pointing to the importance of extracting both contributions and a new pathway to enhanced anomalous Nernst effect for transverse thermoelectrics.

Hall effect↗
DOE OSTI2023

Unitarity cuts of the worldsheet

We compute the imaginary parts of genus-one string scattering amplitudes. Following Witten’s i\varepsilon i ε prescription for the integration contour on the moduli space of worldsheets, we give a general algorithm for computing unitarity cuts of the annulus, Möbius strip, and torus topologies exactly in \alpha' α ′ . With the help of tropical analysis, we show how the intricate pattern of thresholds (normal and anomalous) opening up arises from the worldsheet computation. The result is a manifestly-convergent representation of the imaginary parts of amplitudes, which has the analytic form expected from Cutkosky rules in field theory, but bypasses the need for performing laborious sums over the intermediate states. We use this representation to study various physical aspects of string amplitudes, including their behavior in the (s,t) ( s , t ) plane, exponential suppression, decay widths of massive strings, total cross section, and low-energy expansions. We find that planar annulus amplitudes exhibit a version of low-spin dominance: at any finite energy, only a finite number of low partial-wave spins give an appreciable contribution to the imaginary part.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Identifying Band Inversions in Topological Materials Using Diffusion Monte Carlo

Topological insulators are characterized by insulating bulk states and robust metallic surface states. Band inversion is a hallmark of topological insulators. At time-reversal invariant points in the Brillouin zone, spin–orbit coupling (SOC) induces a swapping of orbital character at the bulk band edges. Reliably detecting band inversion in solid-state systems with many-body methods would aid in identifying possible candidates for spintronics and quantum computing applications and improve our understanding of the physics behind topologically nontrivial systems. Density functional theory (DFT) methods are a well-established means of investigating these interesting materials due to their favorable balance of computational cost and accuracy but often struggle to accurately model the electron–electron correlations present in the many materials containing heavier elements. In this work, we develop a novel method to detect band inversion within continuum quantum Monte Carlo (QMC) methods that can accurately treat the electron correlation and spin–orbit coupling that are crucial to the physics of topological insulators. Our approach applies a momentum-space-resolved atomic population analysis throughout the first Brillouin zone utilizing the Löwdin method and the one-body reduced density matrix produced with diffusion Monte Carlo (DMC). We integrate this method into QMCPACK, an open source ab initio QMC package, so that these ground-state methods can be used to complement experimental studies and validate prior DFT work on predicting the band structures of correlated topological insulators. Here, we demonstrate this new technique on the topological insulator bismuth telluride, which displays band inversion between its Bi-p and Te-p states at the Γ-point. We show an increase in charge on the bismuth-p orbital and a decrease in charge on the tellurium-p orbital when comparing band structures with and without SOC. Additionally, we use our method to compare the degree of band inversion present in monolayer Bi 2 Te 3 , which has no interlayer van der Waals interactions, to that seen in the bilayer and bulk. The method presented here will enable future many-body studies of band inversion that can shed light on the delicate interplay between correlation and topology in correlated topological materials.

Band structure↗
DOE OSTI2025

(SPT-)LSM theorems from projective non-invertible symmetries

Projective symmetries are ubiquitous in quantum lattice models and can be leveraged to constrain their phase diagram and entanglement structure. In this paper, we investigate the consequences of projective algebras formed by non-invertible symmetries and lattice translations in a generalized 1+1 1 + 1 D quantum XY model based on group-valued qudits. This model is specified by a finite group G G and enjoys a projective \mathsf{Rep}(G)× Z(G) 𝖱 𝖾 𝗉 ( G ) × Z ( G ) and translation symmetry, where symmetry operators obey a projective algebra in the presence of symmetry defects. For invertible symmetries, such projective algebras imply Lieb-Schultz-Mattis (LSM) anomalies. However, this is not generally true for non-invertible symmetries, and we derive a condition on G G for the existence of an LSM anomaly. When this condition is not met, we prove an SPT-LSM theorem: any unique and gapped ground state is necessarily a non-invertible weak symmetry protected topological (SPT) state with non-trivial entanglement, for which we construct an example fixed-point Hamiltonian. The projectivity also affects the dual symmetries after gauging \mathsf{Rep}(G)× Z(G) 𝖱 𝖾 𝗉 ( G ) × Z ( G ) sub-symmetries, giving rise to non-Abelian and non-invertible dipole symmetries, as well as non-invertible translations. We complement our analysis with the SymTFT, where the projectivity causes it to be a topological order non-trivially enriched by translations. Throughout the paper, we develop techniques for gauging \mathsf{Rep}(G) 𝖱 𝖾 𝗉 ( G ) symmetry and inserting its symmetry defects on the lattice, which are applicable to other non-invertible symmetries.

Pace, Salvatore D. (ORCID:0000000306093335)↗
DOE OSTI2022

Classification of (2 + 1) D invertible fermionic topological phases with symmetry

Here we provide a classification of invertible topological phases of interacting fermions with symmetry in two spatial dimensions for general fermionic symmetry groups G f and general values of the chiral central charge c - . Here G f is a central extension of a bosonic symmetry group G b by fermion parity, (-1) F , specified by a second cohomology class [ω 2 ]∈ $\mathscr{H}^2$(Gb,$\mathbb{Z}_2$). Our approach proceeds by gauging fermion parity and classifying the resulting G b symmetry-enriched topological orders while keeping track of certain additional data and constraints. We perform this analysis through two perspectives, using G-crossed braided tensor categories and Spin(2c - ) 1 Chern-Simons theory coupled to a background G gauge field. These results give a way to characterize and classify invertible fermionic topological phases in terms of a concrete set of data and consistency equations, which is more physically transparent and computationally simpler than the more abstract methods using cobordism theory and spectral sequences. Our results also generalize and provide a different approach to the recent classification of fermionic symmetry-protected topological phases by Wang and Gu, which have chiral central charge c - = 0. We show how the tenfold way classification of topological insulators and superconductors fits into our scheme, along with general nonperturbative constraints due to certain choices of c - and G f . Mathematically, our results also suggest an explicit general parametrization of deformation classes of (2 + 1)D invertible topological quantum field theories with G f symmetry.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Improving ProtoDUNE pion cross-section measurements with NuGraph Michel-electron tagging

Understanding hadron-argon interactions is essential for precise neutrino energy reconstruction and final-state interaction modeling in liquid-argon time projection chamber (LArTPC) experiments such as DUNE. In particular, pion absorption and charge-exchange processes constitute significant sources of systematic uncertainty in neutrino oscillation measurements. ProtoDUNE-SP, a large-scale LArTPC prototype operated at the CERN Neutrino Platform and exposed to charged-particle test beams in the few-GeV range, enables direct measurements of these processes. This work focuses on the measurement of differential cross sections for pion absorption and charge exchange using the 2 GeV/c pion beam data from the ProtoDUNE-SP run. A key component of this analysis is the identification of Michel electrons from $\pi \rightarrow \mu \rightarrow e$ decay chains, which helps separate different interaction topologies and improves background rejection. Michel electron identification will also assist in reliably calibrating the electromagnetic response in ProtoDUNE-SP data and for the future DUNE detectors. In this analysis, we apply NuGraph to identify Michel electrons. NuGraph is a graph neural network that models detector hits as nodes connected by spatial and temporal edges for particle and topology classification in LArTPC detectors. We first benchmark NuGraph’s Michel electron classification performance using ICEBERG data, a small-scale LArTPC prototype used for DUNE electronics and reconstruction development, and then transfer the approach to ProtoDUNE-SP. This poster presents the analysis strategy, NuGraph-based classification studies, and discusses how these developments are expected to improve the pion cross-section measurement.

Razafinime, Soamasina Herilala [Cincinnati U.] (OR↗
DOE OSTI2022

Fe 1+ y Te x Se1- x : A Delicate and Tunable Majorana Material

Here, we report the observation for the p z electron band and the band inversion in Fe 1 + y Te x Se 1–x with angle-resolved photoemission spectroscopy. Furthermore, we found that excess Fe (y > 0) inhibits the topological band inversion in Fe 1 + y Te x Se 1 – x , which explains the absence of Majorana zero modes in previous reports for Fe 1+y Te x Se 1 – x with excess Fe. Based on our analysis of different amounts of Te doping and excess Fe, we propose a delicate topological phase in this material. Thanks to this delicate phase, one may be able to tune the topological transition via applying lattice strain or carrier doping.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Robust qubit interactions mediated by photonic topological edge states

Here, we investigate the coupling of two spatially separated qubits via topologically protected edge states in a two-dimensional Hofstadter lattice. In this hybrid platform, the qubits are coupled to distinct edge sites of the lattice, enabling long-range interactions mediated by topological edge modes. We solve the full system Hamiltonian and analyze the resulting eigenstate structure to uncover the conditions under which coherent qubit interactions emerge. Our analysis reveals that the effective coupling is highly sensitive to the qubit placement, energy detuning, and the topological character of the edge spectrum. We obtain an analytical solution that goes beyond the perturbative regime, capturing the full interplay between the qubits and edge modes. These results provide a foundation for exploring information transport and many-body effects in engineered quantum systems where interactions are mediated by topological edge modes.

Chern insulators↗
DOE OSTI2025

First principles study of the Fermi surface topology of CeCu 2 ⁢Si 2

Since the discovery of heavy-fermion superconductivity in CeCu 2 ⁢Si 2 , the material has attracted great interest, particularly with regard to the nature of the superconducting pairing and its mechanism. Consequently, it is essential to better understand the electronic Fermi surface topology and its role in strong antiferromagnetic fluctuations. The standard density functional theory method is insufficient to model the interplay of strong on-site Coulomb repulsion in localized 4⁢𝑓 electrons and their hybridization with itinerant ligand-orbital electrons. We have performed electronic ground-state calculations on CeCu 2 ⁢Si 2 using the Gutzwiller wave function approximation. The Gutzwiller approximation captures the quasiparticle band renormalization from the strong on-site Coulomb repulsion. We have performed an analysis of this effect on the electronic structure and the Fermi surface topology by varying the interaction strength and taking into account the crystal-field splitting. Using the de Haas-van Alphen effect, the extremal Fermi surface cross-sectional areas were calculated to quantify the effects of quasiparticle mass renormalization on the Fermi surface. Our results confirm the presence of two Fermi surface sheets corresponding to the heavy (488⁢𝑚 𝑒 ) and light (4.35⁢𝑚 𝑒 ) quasiparticles when the crystal-field splitting is accounted for on equal footing with the electronic correlations. This method gives the best agreement with experimental measurements as well as the renormalized band method.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Reconstructing the Wave Function of Magnetic Topological Insulators MnBi 2 ⁢Te 4 and MnBi 4 ⁢Te 7 Using Spin-Resolved Photoemission

Despite their importance for exotic quantum effects, the surface electronic structure of magnetic topological insulators MnBi 2 ⁢Te 4 and MnBi 4 ⁢Te 7 remains poorly understood. Using high-efficiency spin- and angle-resolved photoemission spectroscopy, we directly image the spin-polarization and orbital character of the surface states in both compounds and map our observations onto a model wave function to describe the complex spin-orbital texture, which solidifies our understanding of the surface band structure by establishing the single-band nature of the most prominent states. Most importantly, our analysis reveals a new mechanism for reducing the magnetic gap of the topological surface states based on the orbital composition of the wave function.

Han, Xue [SLAC National Accelerator Laboratory (SL↗
DOE OSTI2020

XRD-PUAT (X-Ray Diffraction - Parameter Uncertainty Analysis Toolkit)

This XRD uncertainty toolkit was built to investigate uncertainty and local least squares topology over a specified parameter space on a single histogram in a gpx GSAS-II file. The parameter uncertainty can be investigated using either a frequentist F-test approach or a Bayesian Inference statistical inversion method on a weighted least squares or peak fit refinements.SAND Number: SAND2020-12227 M Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Moore, Alexander↗