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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 325 records · Page 18
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Ferrorotational domain walls revealed by electric quadrupole second harmonic generation microscopy

Domain walls are ubiquitous in materials that undergo phase transitions driven by spontaneous symmetry breaking. Domain walls in ferroics and multiferroics have received tremendous attention recently due to their emergent properties distinct from their domain counterparts—for example, their high mobility and controllability, as well as their potential applications in nanoelectronics. However, it is extremely challenging to detect, visualize, and study the ferrorotational (FR) domain walls because the FR order, in contrast to ferromagnetism and ferroelectricity, is invariant under both the spatial-inversion and the time-reversal operations and, thus, hardly couple with conventional experimental probes. Here, a FR candidate NiTi⁢O 3 is investigated by ultrasensitive electric quadrupole (EQ) second-harmonic generation rotational anisotropy (SHG RA) to probe the point symmetries of the two degenerate FR domain states, showing their relation by the vertical mirror operations that are broken below the FR critical temperature. We then visualize the real-space FR domains by scanning EQ SHG microscopy, and further, resolve the FR domain walls by revealing a suppressed SHG intensity at the domain walls. By taking local EQ SHG RA measurements, we show the restoration of the mirror symmetry at FR domain walls and prove their unconventional nonpolar nature. In conclusion, our findings not only provide a comprehensive insight into FR domain walls, but also demonstrate a unique and powerful tool for future studies on domain walls of unconventional ferroics both of which pave the way towards future manipulations and applications of FR domain walls.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Fermiology and transport properties of the candidate topological crystalline insulator SrAg 4 ⁢Sb 2

Compared to time-reversal symmetry-protected ℤ 2 topological insulators and Dirac/Weyl semimetals, there are significantly fewer candidates for topological crystalline insulators. SrAg 4 ⁢Sb 2 is predicted to exhibit topological crystalline insulator behavior when considering spin-orbit coupling. In this study, we systematically investigate single crystals of SrAg 4 ⁢Sb 2 using electrical transport and magnetic torque measurements, along with first-principles calculations. Our transport data reveals its compensated semimetal nature with a magnetoresistance up to around 700% at 2 K and 9 T. Analysis of de Haas–van Alphen oscillations uncovers a Fermi surface consisting of three distinct Fermi pockets with light effective masses. Comparison between the three-dimensional fermiology obtained from our oscillation data and the first-principles calculations demonstrates excellent agreement. This confirms the accuracy of the calculations, which indicate a band inversion centered at the 𝑇 point and identify the existence of nontrivial tube and needle hole Fermi pockets at Γ, alongside one trivial diamond electron pocket at the 𝐹 point in the Brillouin zone. Furthermore, symmetry and topology analysis results in two potential sets of topological invariants, suggesting the emergence of two-dimensional gapless Dirac surface states either on the 𝑎⁢𝑏 planes or on both the 𝑎⁢𝑏 planes and mirror planes, protected by crystal symmetries. Therefore, SrAg 4 ⁢Sb 2 emerges as a promising candidate topological crystalline insulator.

36 MATERIALS SCIENCE↗
DOE OSTI2024

S -matrix positivity without Lorentz invariance: a case study

We investigate the analytic structure of scattering amplitudes in theories in which Lorentz invariance is spontaneously broken. We do so by computing and studying the S-matrix for a simple example: a superfluid described by a complex scalar with quartic interactions. The computation is confined to tree-level, for there are no absolutely stable single-particle states, though the lifetime can be made long by lowering the chemical potential. For the 2 → 2 amplitude in center-of-mass configurations, not only is crossing symmetry violated, there appears a tree level branch cut for unphysical kinematics. Its appearance is a consequence of non-analyticity in the dispersion relation. The branch point defines a new scale in the problem, which scales inversely with the chemical potential. In this example, even derivatives of the forward amplitude are positive while odd derivatives are negative. This pattern can be understood in a general way in the limit of a small chemical potential, or weak Lorentz breaking.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Bosonic crystalline symmetry protected topological phases beyond the group cohomology proposal

It is demonstrated by explicit construction that three-dimensional bosonic crystalline symmetry protected topological (cSPT) phases are classified by $H^5_\phi(G; \mathbb{Z})⊕H^1_\phi(G; \mathbb{Z})$ for all 230 space groups $\textit{G}$, where $H^n_\phi(G; \mathbb{Z})$ denotes the $\textit{n}$th twisted group cohomology of $\textit{G}$ with $\mathbb{Z}$ coefficients, and $\phi$ indicates that $\textit{g ε G}$ acts nontrivially on coefficients by sending them to their inverses if $\textit{g}$ reverses space-time orientation and acts trivially otherwise. The previously known summand $H^5_\phi(G;\mathbb{Z})$ corresponds only to crystalline phases built without the $E_8$ state or its multiples on 2-cells of space. It is the crystalline analog of the “group cohomology proposal” for classifying bosonic symmetry protected topological (SPT) phases, which takes the form $H^{d + 2}_\phi(G; \mathbb{Z}) ≅ H^{d + 1}_\phi(G; \text{U}(1))$ for finite internal symmetry groups in d spatial dimensions. The new summand $H^1_\phi(G; \mathbb{Z})$ classifies possible configurations of $E_8$ states on 2-cells that can be used to build crystalline phases beyond the group cohomology proposal. The completeness of our classification and the physical meaning of $H^1_\phi(G; \mathbb{Z})$ are established through a combination of dimensional reduction, surface topological order, and explicit cellular construction. The value of $H^1_\phi(G; \mathbb{Z})$ can be easily read off from the international symbol for $\textit{G}$. In this work, our classification agrees with the prediction of the “generalized cohomology hypothesis,” which concerns the general structure of the classification of SPT phases, and therefore provides strong evidence for the validity of the said hypothesis in the realm of crystalline symmetries.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Inversion of dynamical Bragg intensities to complex structure factors by iterated projections. For Ultramic. 2020. ("Pico" Festschrift, May 2021)

We discuss a method for recovering complex structure factors from many simultaneously excited Bragg beam intensities is described. The method is applied to simulated transmission electron diffraction data over a wide range of crystal thickness and beam energies. The method is based on iterated projections between structure and scattering matrices, which are related by a matrix unitary transformation, exponential, which we invert. The algorithm removes multiple-scattering perturbations from diffraction data and might be extended to other fields, including X-ray and neutron diffraction and cryo-electron microscopy. Because coherent multiple scattering involves interference between Bragg beams, the method also solves the phase problem. Unlike dynamical inversion from electron microscope images or ptychography data, the method, which starts with Bragg beam intensities, provides complex structure factors unaffected by focusing errors or resolution limitations imposed by lenses. We provide inversions from simulated data with 441 simultaneously excited Bragg beams over a range of thickness and beam energy. We discuss the retrieval of chirality information from enantiomorphs, the efficient incorporation of symmetry information using the irreducible representation of the group of structure matrices, and the effect of HOLZ lines to provide three-dimensional information.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Ligand Control of Oxidation and Crystallographic Disorder in the Isolation of Hexavalent Uranium Mono-Oxo Complexes

Here, the development of high-valent transuranic chemistry requires robust methodologies to access and fully characterize reactive species. We have recently demonstrated that the reducing nature of imidophosphorane ligands supports the two-electron oxidation of U 4+ to U 6+ and established the use of this ligand to evaluate the inverse-trans-influence (ITI) in actinide metal-ligand multiple bond (MLMB) complexes. To extend this methodology and analysis to transuranic complexes, new small-scale synthetic strategies and lower-symmetry ligand derivatives are necessary to improve crys-tallinity and reduce crystallographic disorder. To this end, the synthesis of two new imidophosphorane ligands, [N=P t Bu(pip) 2 ]¯ (NPC 1 ) and [N=P t Bu(pyrr) 2 ]¯ (NPC 2 ) (pip = piperidinyl; pyrr = pyrrolidinyl) is presented, which break pseudo-C 3 axes in the tetravalent complexes, U[NPC 1 ] 4 and U[NPC 2 ] 4 . The reaction of these complexes with two-electron oxygen atom transfer reagents (N 2 O, trimethylamine N-oxide (TMAO) and 2,3:5,6-dibenzo-7-azabicyclo[2.2.1]hepta-2,5-diene (dbabhNO)) yields the U 6+ mono-oxo complexes U(O)[NPC 1 ] 4 and U(O)[NPC 2 ] 4 . This methodology is optimized for direct translation to transuranic elements. Of the two ligands, the NPC 2 framework is most suitable for facilitating detailed bonding analysis and assessment of the ITI. Theoretical evaluation of the U–(NPC) bonding confirms a substantial difference between axially and equatorially-bonded N atoms, revealing mark-edly more covalent U–N ax interactions. The U 6d+5f combined contribution for U–N ax is nearly double that of U–N eq , accounting for ITI shortening and increased bond order of the axial bond. Two distinct N-atom hybridizations in the pyrrolidine/piperidine rings are noted across the complexes, with approximate sp 2 and sp 3 configurations describing the slightly shorter P–N “planar” and slightly longer P–N “pyramidal” bonds, respectively. In all complexes, the NPC 2 ligands feature more planar N atoms than NPC 1 , in accordance with a higher electron-donating capacity of the former.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Orbital Ingredients and Persistent Dirac Surface State for the Topological Band Structure in FeTe 0.55 Se 0.45

FeTe 0.55 Se 0.45 (FTS) occupies a special spot in modern condensed matter physics at the intersections of electron correlation, topology, and unconventional superconductivity. The bulk electronic structure of FTS is predicted to be topologically nontrivial due to the band inversion between the d x z and p z bands along Γ − Z . However, there remain debates in both the authenticity of the Dirac surface states (DSSs) and the experimental deviations of band structure from the theoretical band inversion picture. Here we resolve these debates through a comprehensive angle-resolved photoemission spectroscopy investigation. We first observe a persistent DSS independent of k z . Then, by comparing FTS with FeSe, which has no band inversion along Γ − Z , we identify the spectral weight fingerprint of both the presence of the p z band and the inversion between the d x z and p z bands. Furthermore, we propose a renormalization scheme for the band structure under the framework of a tight-binding model preserving crystal symmetry. Our results highlight the significant influence of correlation on modifying the band structure and make a strong case for the existence of topological band structure in this unconventional superconductor. Published by the American Physical Society 2024

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Non-equilibrium anti-Stokes Raman spectroscopy for investigating Higgs modes in superconductors

Abstract Even before its role in electroweak symmetry breaking, the Anderson-Higgs mechanism was introduced to explain the Meissner effect in superconductors. Spontaneous symmetry-breaking yields massless phase modes representing the low-energy excitations of the Mexican-Hat potential. Only in superconductors the phase mode is shifted towards higher energies owing to the gauge field of the charged condensate. This results in a low-energy excitation spectrum governed by the Higgs mode. Consequently, the Bardeen-Cooper-Schrieffer-like Meissner effect signifies a macroscopic quantum condensate in which a photon acquires mass, representing a one-to-one analogy to high-energy physics. We report on an innovative spectroscopic technique to study symmetries and energies of the Higgs modes in the high-temperature superconductor Bi 2 Sr 2 CaCu 2 O 8 after a soft quench of the Mexican-Hat potential. Population inversion induced by an initial laser pulse leads to an additional anti-Stokes Raman-scattering signal, which is consistent with polarization-dependent Higgs modes. Within Ginzburg-Landau theory, the Higgs-mode energy is connected to the Cooper-pair coherence length. Within a Bardeen-Cooper-Schrieffer weak-coupling model we develop a quantitative and coherent description of single-particle and two-particle channels. This opens the avenue for Higgs Spectroscopy in quantum condensates and provides a unique pathway to control and explore Higgs physics.

Science & Technology - Other Topics↗
DOE OSTI2020

Visualizing Tailored Spin Phenomena in a Reduced‐Dimensional Topological Superlattice

Abstract Emergent topological insulators (TIs) and their design are in high demand for manipulating and transmitting spin information toward ultralow‐power‐consumption spintronic applications. Here, distinct topological states with tailored spin properties can be achieved in a single reduced‐dimensional TI‐superlattice, (Bi 2 /Bi 2 Se 3 )‐(Bi 2 /Bi 2 Se 3 ) N or (□/Bi 2 Se 3 )‐(Bi 2 /Bi 2 Se 3 ) N ( N is the repeating unit, □ represents an empty layer) by controlling the termination via molecular beam epitaxy. The Bi 2 ‐terminated superlattice exhibits a single Dirac cone with a spin momentum splitting ≈0.5 Å −1 , producing a pronounced inverse Edelstein effect with a coherence length up to 1.26 nm. In contrast, the Bi 2 Se 3 ‐terminated superlattice is identified as a dual TI protected by coexisting time reversal and mirror symmetries, showing an unexpectedly long spin lifetime up to 1 ns. The work elucidates the key role of dimensionality and dual topological phases in selecting desired spin properties, suggesting a promise route for engineering topological superlattices for high‐performance TI‐spintronic devices.

Sun, Rui↗
DOE OSTI2022

Reversible to irreversible transitions for cyclically driven particles on periodic obstacle arrays

Here, we examine the collective dynamics of disks moving through a square array of obstacles under cyclic square wave driving. Below a critical density, we find that the system organizes into a reversible state in which the disks return to the same positions at the end of every drive cycle. Above this density, the dynamics are irreversible and the disks do not return to the same positions after each cycle. The critical density depends strongly on the angle θ between the driving direction and a symmetry axis of the obstacle array, with the highest critical densities appearing at commensurate angles such as θ = 0° and θ = 45° and the lowest critical densities falling at θ = arctan (0.618), the inverse of the golden ratio, where the flow is the most degenerate. As the density increases, the number of cycles required to reach a reversible state grows as a power law with an exponent near ν = 1.36, similar to what is found in periodically driven colloidal and superconducting vortex systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Third-order Hall effect in the surface states of a topological insulator

Time reversal and inversion symmetric materials fail to yield linear and nonlinear responses since they possess net zero Berry curvature. However, higher-order Hall response can be generated in these systems upon constraining the crystalline symmetries. Motivated by the recently discovered third-order Hall (TOH) response mediated by Berry connection polarizability, namely, the variation of the Berry connection with respect to an applied electric field, here, we investigate the existence of such a Hall effect in the surface states of hexagonal warped topological insulators (e.g., Bi 2 Te 3 ) under the application of only electric field. Using the semiclassical Boltzmann formalism, we investigate the effect of tilt and hexagonal warping on the Berry connection polarizability tensor and, consequently, the TOH effect, provided the Dirac cone remains gapless. We find that the magnitude of the response increases significantly with increasing tilt strength and warping, and therefore, they can provide the tunability of this effect. In addition, we also explore the effect of chemical doping on the TOH response in this system. Interestingly, we show, based on the symmetry analysis, that the TOH can be the leading-order response in this system, which can directly be verified in experiments.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Visualization of texture components using MTEX

Knowledge of the appearance of texture components and fibres in pole figures, in inverse pole figures and in Euler space is fundamental for texture analysis. For cubic crystal systems, such as steels, an extensive literature exists and, for example, the book by Matthies, Vinel & Helming [Standard Distributions in Texture Analysis: Maps for the Case of Cubic Orthorhomic Symmetry, (1987), Akademie-Verlag Berlin] provides an atlas to identify texture components. For lower crystal symmetries, however, equivalent comprehensive overviews that can serve as guidance for the interpretation of experimental textures do not exist. Here, this paper closes this gap by providing a set of scripts for the MTEX package [Bachmann, Hielscher & Schaeben (2010). Solid State Phenom.160, 63–68] that allow the texture practitioner to compile such an atlas for a given material system, thus aiding orientation distribution function analysis also for non-cubic systems.

36 MATERIALS SCIENCE↗
DOE OSTI2023

S-duality in $ T\overline{T} $-deformed CFT

$ T\overline{T} $ deformed conformal field theories can be reformulated as worldsheet theories of non-critical strings. We use this correspondence to compute and study the $ T\overline{T} $ deformed partition sum of a symmetric product CFT. We find that it takes the form of a partition sum of a second quantized string theory with a worldsheet given by the product of the seed CFT and a gaussian sigma model with the two-torus as target space. We show that deformed symmetric product theory admits a natural UV completion that exhibits a strong weak coupling Z 2 duality that interchanges the momentum and winding numbers and maps the $ T\overline{T} $-coupling λ to its inverse 1/λ. The Z 2 duality is part of a full O(2, 2, Z)-duality group that includes a PSL(2, Z) acting on the complexified $ T\overline{T} $ coupling. The duality symmetry eliminates the appearance of complex energies at strong coupling for all seed CFTs with central charge c ≤ 6.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Nanostructured $\mathrm{GaAs/(Al,Ga)As}$ Waveguide for Low-Density Polariton Condensation from a Bound State in the Continuum

Exciton-polaritons are hybrid light-matter states that arise from strong coupling between an exciton resonance and a photonic cavity mode. As bosonic excitations, they can undergo a phase transition to a condensed state that can emit coherent light without a population inversion. This aspect makes them good candidates for thresholdless lasers, yet short exciton-polariton lifetime has made it difficult to achieve condensation at very low power densities. In this sense, long-lived symmetry-protected states are excellent candidates to overcome the limitations that arise from the finite mirror reflectivity of monolithic microcavities. In this work we use a photonic symmetry-protected bound state in the continuum coupled to an excitonic resonance to achieve state-of-the-art polariton condensation threshold in a GaAs/(Al,Ga)As waveguide. Most important, we show the influence of fabrication control and how surface passivation via atomic layer deposition provides a way to reduce exciton quenching at the grating sidewalls.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

Inverse Trans Influence and Uranium-Arene σ-Bonding Drive Molecular Geometry: Ligand Modification from Hard to Soft Flips the Oxide from Axial to Equatorial

A rare example of an equatorially bound terminal uranium(V) oxo complex in a chelating sulfur-based ligand environment, namely [(mes( Me,Ad ArS) 3 )U V (O eq )(THF)] (2), is presented. Octahedrally coordinated 2 is obtained by reaction of the mesitylene-anchored tris-thiophenolate-coordinated uranium(III) complex [U III ((SAr Ad,Me ) 3 mes)] (1) with the oxygen-atom transfer reagent N 2 O. The observed, equatorially bound oxo ligand in 2 is in stark contrast to its known tris-aryloxide analog, [(mes( Me,Ad ArO) 3 )U V (O ax )(THF)] (A), where the oxo ligand occupies the typically observed axial coordination site. Complexes 1 and 2 are characterized by single-crystal X-ray diffraction analyses and spectroscopic and magnetochemical methods, including 1 H NMR, UV/vis/NIR electronic absorption, as well as EPR spectroscopy and SQUID magnetometry, thus confirming the C S symmetry and the pentavalent oxidation state of 2. Encompassing quantum chemical calculations (DFT and CASPT2) on 2 and its tris-phenolate analog A, support and rationalize the structural and electronic differences. The molecular orbital pictures show that a stabilizing σ-bonding interaction arising from the U–O eq inverse trans influence (ITI) is present in 2 but missing in A. In 2, the sulfur 3p orbitals are closer in energy to the uranium 5f manifold than the arene π-system, leading to an ITI, while U–arene σ- or δ-bonding is not observed. Although the arene orbitals remain separated from the uranium 5f orbitals in A, the absence of an ITI allows the arene a 2u orbital to engage in a σ-type interaction with the metal. Thus, incorporating a tris-thiophenolate to an arene anchor introduces a new design concept in molecular f-element chemistry. This approach stabilizes an equatorially bound U(V) oxo center, contrasting with its tris-phenolate counterpart, where oxo coordination is axial. The observed geometric divergence, driven by competing ITI and U–arene interactions, not only tunes electronic structure but also leads to differentiated reactivity: only the phenolate analogs activate H 2 O, while the thiolates do not.

Hydrocarbons↗
DOE OSTI2025

Quantum Mpemba effect without global symmetries

The Mpemba effect, where a system initially farther from equilibrium relaxes faster than one closer to equilibrium, has been extensively studied in classical systems and recently explored in quantum settings. While previous studies of the quantum Mpemba effect (QME) have largely focused on isolated systems with global symmetries, we argue that the QME is ubiquitous in generic, nonintegrable many-body systems lacking such symmetries, including U(1) charge conservation, spatial symmetries, and even energy conservation. Using paradigmatic models such as the quantum Ising model with transverse and longitudinal fields, we show that the QME can be understood through the energy density of initial states and their inverse participation ratio in the energy eigenbasis. Our findings provide a unified framework for the QME, linking it with classical thermal relaxation.

Bhore, Tanmay [University of Leeds (United Kingdom↗
DOE OSTI2021

Anomalous electrodynamics and quantum geometry in the Dirac-Harper model for a graphene bilayer

In this work, graphene bilayers with layer antisymmetric strains are studied using the Dirac-Harper model for a pair of single layer Dirac Hamiltonians coupled by a one-dimensional moiré-periodic interlayer tunneling amplitude. This model hosts low energy, nearly dispersionless bands near charge neutrality that support anomalous polarizations of its charge multipole distributions. These are analyzed introducing a generalized Berry curvature that encodes the field-induced dynamics of multipole fields allowed in a chiral medium with time reversal symmetry. The formulation identifies a reciprocity relation between responses to layer-symmetric and layer-antisymmetric in-plane electric fields and reveals momentum-space quantum oscillations produced by a spatial pattern of band inversions on the moiré scale.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Translation and rotation equivariant normalizing flow (TRENF) for optimal cosmological analysis

ABSTRACT Our Universe is homogeneous and isotropic, and its perturbations obey translation and rotation symmetry. In this work, we develop translation and rotation equivariant normalizing flow (TRENF), a generative normalizing flow (NF) model which explicitly incorporates these symmetries, defining the data likelihood via a sequence of Fourier space-based convolutions and pixel-wise non-linear transforms. TRENF gives direct access to the high dimensional data likelihood p(x|y) as a function of the labels y, such as cosmological parameters. In contrast to traditional analyses based on summary statistics, the NF approach has no loss of information since it preserves the full dimensionality of the data. On Gaussian random fields, the TRENF likelihood agrees well with the analytical expression and saturates the Fisher information content in the labels y. On non-linear cosmological overdensity fields from N-body simulations, TRENF leads to significant improvements in constraining power over the standard power spectrum summary statistic. TRENF is also a generative model of the data, and we show that TRENF samples agree well with the N-body simulations it trained on, and that the inverse mapping of the data agrees well with a Gaussian white noise both visually and on various summary statistics: when this is perfectly achieved the resulting p(x|y) likelihood analysis becomes optimal. Finally, we develop a generalization of this model that can handle effects that break the symmetry of the data, such as the survey mask, which enables likelihood analysis on data without periodic boundaries.

79 ASTRONOMY AND ASTROPHYSICS↗