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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 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Squaring the fermion: The threefold way and the fate of zero modes

In this work, we investigate topological properties and classification of mean-field theories of stable bosonic systems. Of the three standard classifying symmetries, only time reversal represents a real symmetry of the many-boson system, while the other two, particle-hole and chiral, are simply constraints that manifest as symmetries of the effective single-particle problem. For gapped systems in arbitrary space dimension, we establish three fundamental no-go theorems that prove the absence of parity switches, symmetry-protected-topological quantum phases, and localized bosonic zero modes under open boundary conditions. We then introduce a squaring, kernel-preserving map connecting noninteracting Hermitian theories of fermions and stable boson systems, which serves as a playground to reveal the role of topology in bosonic phases and their localized midgap boundary modes. Finally, we determine the symmetry classes inherited from the fermionic tenfold-way classification, unveiling an elegant threefold-way topological classification of noninteracting bosons. We illustrate our main findings in one- and two-dimensional bosonic lattice and field-theory models.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Molecular-Level Design of Heterogeneous Chiral Catalysts

A recent major focus of catalyst research has been on improving the selectivity or atom efficiency of catalytic processes. Perhaps the most subtle and difficult form of selectivity to control is enantioselectivity, a catalyst’s ability to preferentially yield one enantiomer of a chiral product. Since two enantiomers are identical in all respects except for their mirror reflection symmetry, both are formed in non-chiral environments at exactly equal rates; only by introducing some type of chiral modification to the system can the rate of formation of one enantiomer be favored over the other. This has been successfully achieved for homogeneous-phase, organometallic catalysts, but the empirical development of heterogeneous-phase analogs has proven elusive. The design of such heterogeneous-phase catalysts would obviate the need for inefficient purification steps to remove the heavy-metal catalysts. The goal of the proposed research by the Chiral Catalysis Group is to understand the interactions of prochiral reactants on chirally modified surfaces that lead to the preferential formation of one enantiomer over the other. There are two general concepts for designing heterogeneous-phase enantioselective catalysts. The first adopts the strategy used in homogeneous phase, by adding a chiral modifier to the surface. This approach, while conceptually simple has challenges associated with modifying an extended surface. The second concept, which is unique to extended surfaces, is the idea of creating surfaces that are themselves naturally chiral. A fundamental understanding of the interactions that control enantioselectivity will enable the Chiral Catalysis Group to develop the concepts necessary to design novel, heterogenous catalytic materials. Enantioselectivity is also central to catalytic processes that underpin the pharmaceutical and agrochemical industries. With funding from the Department of Energy, the Chiral Catalysis Group has played a leading role in developing a fundamental understanding of chiral catalysis and of the adsorbate structures, interactions and kinetic effects that control heterogenous-phase enantioselectivity. The proposed research program is organized conceptually around three types of enantiospecific interactions: interactions with naturally chiral surfaces; those with modified surfaces categorized as chirally templated surfaces; and one-to-one interactions of prochiral molecules with chiral surface modifiers. Our specific goals are to: (1) determine the structures of chiral surfaces, prochiral reactants, chiral products and chiral modifiers; (2) understand the enantiospecific interactions that occur between prochiral reactants and chiral products with chirally modified surfaces; (3) develop methods for detection of enantiospecific surface phenomena; and (4) elucidate enantioselective reaction pathways and the interactions that control them. The range of expertise within the Chiral Catalysis Group includes molecular-scale theory, surface science experiments, state-of-the-art spectroscopic, kinetic and atomic-scale imaging capabilities carried out in vacuum and under more-realistic liquid- and gas-phase environments complemented by catalytic measurements. By fully integrating such a breadth of approaches and extensive expertise, the Chiral Catalysis Group will, for the first time, be able to understand, rationally design and then control active sites for optimal enantioselectivity. In addition to having a significant impact on the field of chiral catalysis, the proposed research program will further our general understanding of the molecular-scale origins of catalytic selectivity.

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

Computational and Experimental Investigation of Chiral and Achiral Two‐Dimensional Organic Lead Bromide Perovskites: Octahedral Distortions and Electronic and Optical Properties

A computational investigation is presented, in conjunction with synthesis and experimental characterization, into the structural, electronic, and optical properties of layered two-dimensional organic lead bromide perovskites. Materials based on the chiral (R/S)-4-fluoro-α-methylbenzylammonium (R/S-FMBA), which have been shown to lead to bright room-temperature circularly polarized luminescence, are contrasted with the similar achiral 4-fluorobenzylammonium (FBA). Using density functional theory (DFT) with van der Waals (vdW) corrections, relaxed structures (compared with X-ray diffraction, XRD) and optical absorption spectra (compared with experiments) are studied, as well as band structure and orbital character of transitions. A Python code is developed and provided to calculate octahedral distortions and compare DFT and XRD results, finding that vdW corrections are important for accuracy and that DFT overestimates octahedral tilt angles. (FMBA) 2 PbBr 4 shows among the largest tilt angle differences (often termed Δ β ) reported, 14°–15°, indicating strong inversion symmetry-breaking, which enables its chiral emission. A large resulting Dresselhaus spin-splitting effect is found. The lowest-energy optical transitions involve the perovskite only and are polarized within the layer. This work furthers understanding of structure-property relations with applications to optoelectronics and spintronics.

UV/vis spectroscopy↗
DOE OSTI2024

Emergent biaxiality in chiral hybrid liquid crystals

Biaxial nematic liquid crystals are fascinating systems sometimes referred to as the Higgs boson of soft matter because of experimental observation challenges. Here we describe unexpected states of matter that feature biaxial orientational order of colloidal supercritical fluids and gases formed by sparse rodlike particles. Colloidal rods with perpendicular surface boundary conditions exhibit a strong biaxial symmetry breaking when doped into conventional chiral nematic fluids. Minimization of free energy prompts these particles to orient perpendicular to the local molecular director and the helical axis, thereby imparting biaxiality on the hybrid molecular-colloidal system. The ensuing phase diagram features colloidal gas and liquid and supercritical colloidal fluid states with long-range biaxial orientational symmetry, as supported by analytical and numerical modeling at all hierarchical levels of ordering. Unlike for nonchiral hybrid systems, dispersions in chiral nematic hosts display biaxial orientational order at vanishing colloid volume fractions, promising both technological and fundamental research utility.

Colloids↗
DOE OSTI2021

Twisted bilayer graphene. III. Interacting Hamiltonian and exact symmetries

We derive the explicit Hamiltonian of twisted bilayer graphene (TBG) with Coulomb interaction projected into the flat bands and study the symmetries of the Hamiltonian. First, we show that all projected TBG Hamiltonians can be written as positive semidefinite Hamiltonians, an example of which was found in work by Kang and Vafek [Phys. Rev. Lett. 122, 246401 (2019)]. We then prove that the interacting TBG Hamiltonian exhibits an exact U(4) symmetry in the exactly flat band (nonchiral-flat) limit. We further define, besides a first chiral limit where the AA stacking hopping is zero, a second chiral limit where the AB/BA stacking hopping is zero. In the first chiral-flat limit (or second chiral-flat limit) with exactly flat bands, the TBG is enhanced to have an exact U(4) × U(4) symmetry, whose generators are different between the two chiral limits. While in the first chiral limit and in the nonchiral case these symmetries have been found in work by Bultinck et al. [Phys. Rev. X 10, 031034 (2020)], for the eight lowest bands, we here prove that they are valid for projection into any 8 n max particle-hole symmetric TBG bands, with n max > 1 being the practical case for small twist angles < 1°. Furthermore, in the first or second chiral-nonflat limit without flat bands, an exact U(4) symmetry still remains. We also elucidate the link between the U(4) symmetry presented here and the similar but different U(4) of Kang and Vafek [Phys. Rev. Lett. 122, 246401 (2019)]. Additionally, we show that our projected Hamiltonian can be viewed as the normal-ordered Coulomb interaction plus a Hartree-Fock term from passive bands, and exhibits a many-body particle-hole symmetry which renders the physics symmetric around charge neutrality. We also provide an efficient parametrization of the interacting Hamiltonian. The existence of two chiral limits with an enlarged symmetry suggests a possible duality of the model yet undiscovered.

2-dimensional systems↗
DOE OSTI2020

Design of Chiral Domains by Surface Confinement of Liquid Crystals

Chirality, or absence of mirror symmetry, is a fascinating attribute of inanimate and living objects, which inspires artists and fascinates scientists in various disciplines, from physics to mathematics, biology to chemistry and crystallography. Producing and controlling the sense of handedness in systems formed by mirror-symmetric elements or containing an equal amount of left- and right-twisted elements is usually a nontrivial task. In this issue of ACS Central Science, Geonhyeong Park et al [1] demonstrate that a slab of a lyotropic chromonic liquid crystal (LCLC), formed by achiral molecules dispersed in water, can produce a periodic array of domains with left- and right-handed twists of the orientation of molecular aggregates. The twist develops over macroscopic regions of tens of microns in size and is caused by a balance of two facets of the orientational order pertinent to liquid crystals: the elastic response to deformations of orientation and anisotropy of surface interactions at confining boundaries.

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

Generalized Hall currents in topological insulators and superconductors

We generalize the idea of the quantized Hall current to count gapless edge states in topological materials, applying equally well to theories in different dimensions, with or without continuous symmetries in the bulk or chiral anomalies on the boundaries. This current is related to the index of the Euclidean fermion operator and can be calculated via one-loop Feynman diagrams. Quantization of the current is shown to be governed by topology in phase space, and the procedure can be applied to topological classes governed by either Z or Z 2 invariants. We analyze several explicit examples of free fermions in relativistic field theories. We speculate that it may be possible to extend the technique to interacting theories as well, such as the interesting cases where interactions gap the edge states.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Pion Nucleon Scattering in BCHPT Combined with 1/Nc Expansion

Pion nucleon scattering has played a crucial role in advancing our understanding of the low-energy regime of strong interactions. This dissertation presents the development of a new theoretical framework that combines Baryon Chiral Perturbation Theory (BChPT) with the 1/Nc Expansion to analyze pion nucleon scattering. The resulting effective Lagrangian incorporates both chiral and spin-flavor symmetries. Scattering amplitudes are calculated up to the one-loop level (NNLO), which includes four tree-level Feynman diagrams and 45 non-zero loop diagrams. The effective Lagrangian is renormalized at the one-loop level. With spin-3/2 baryons naturally included, the framework demonstrates strong convergence at higher energies. The NNLO pion nucleon scattering amplitude shows good agreement with experimental data from the SAID database. This novel approach, BChPT combined with 1/Nc Expansion, demonstrates substantial predictive power at higher energies where other low-energy theories fall short, achieving the goals of this combined framework. The contribution from loop diagrams is essential for achieving good agreement with the data, highlighting the importance of conducting the calculation up to NNLO. Extracted values for physically measurable quantities agree reasonably well with independently extracted values, underscoring the robustness of the theory.

Jayakodige, Dulitha [Hampton Univ., Hampton, VA (U↗
DOE OSTI2025

Chiral soft algebras for $\mathcal{N}$ = $2$ gauge theory

Some time ago, Seiberg and Witten solved for moduli spaces of vacua parameterized by scalar vacuum expectation values in $\mathcal{N}$ = $2$ gauge theories. More recently, new vacua associated to soft theorems and asymptotic symmetries have been found. Furthermore, this paper takes some first steps towards a complete picture of the infrared geometry of $\mathcal{N}$ = $2$ gauge theory incorporating both of these infrared structures.

N = 2 gauge theory↗
DOE OSTI2021

A light-induced phononic symmetry switch and giant dissipationless topological photocurrent in ZrTe 5

Dissipationless currents from topologically protected states are promising for disorder-tolerant electronics and quantum computation. In this work, we photogenerate giant anisotropic terahertz nonlinear currents with vanishing scattering, driven by laser-induced coherent phonons of broken inversion symmetry in a centrosymmetric Dirac material ZrTe 5 . Our work suggests that this phononic terahertz symmetry switching leads to formation of Weyl points, whose chirality manifests in a transverse, helicity-dependent current, orthogonal to the dynamical inversion symmetry breaking axis, via circular photogalvanic effect. The temperature-dependent topological photocurrent exhibits several distinct features: Berry curvature dominance, particle–hole reversal near conical points and chirality protection that is responsible for an exceptional ballistic transport length of ~10 μm. These results, together with first-principles modelling, indicate two pairs of Weyl points dynamically created by B 1u phonons of broken inversion symmetry. Such phononic terahertz control breaks ground for coherent manipulation of Weyl nodes and robust quantum transport without application of static electric or magnetic fields.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Spontaneous Chirality Flipping in an Orthogonal Spin-Charge Ordered Topological Magnet

The asymmetric distribution of chiral objects with opposite chirality is of great fundamental interest ranging from molecular biology to particle physics. In quantum materials, chiral states can build on inversion-symmetry-breaking lattice structures or emerge from spontaneous magnetic ordering induced by competing interactions. Although the handedness of a chiral state can be changed through external fields, a spontaneous chirality flipping has yet to be discovered. We present experimental evidence of chirality flipping via changing temperature in a topological magnet EuAl 4 , which features orthogonal spin density waves (SDW) and charge density waves (CDW). Using circular dichroism of Bragg peaks in the resonant magnetic x-ray scattering, we find that the chirality of the helical SDW flips through a first-order phase transition with modified SDW wavelength. Intriguingly, we observe that the CDW couples strongly with the SDW and displays a rare commensurate-to-incommensurate transition at the chirality flipping temperature. Combining with first-principles calculations and angle-resolved photoemission spectroscopy, our results support a Fermi surface origin of the helical SDW with intertwined spin, charge, and lattice degrees of freedom in EuAl 4 . Our results reveal an unprecedented spontaneous chirality flipping and lay the groundwork for a new functional manipulation of chirality through momentum-dependent spin-charge-lattice interactions. Published by the American Physical Society 2024

3-dimensional systems↗
DOE OSTI2024

Propagator Zeros and Lattice Chiral Gauge Theories

Symmetric mass generation (SMG) has been advocated as a mechanism to render mirror fermions massive without symmetry breaking, ultimately aiming for the construction of lattice chiral gauge theories. It has been argued that in an SMG phase, the poles in the mirror fermion propagators are replaced by zeros. Using an effective Lagrangian approach, we investigate the role of propagator zeros when the gauge field is turned on, finding that they act as coupled ghost states. In four dimensions, a propagator zero makes an opposite-sign contribution to the one-loop beta function as compared to a normal fermion. In two dimensional Abelian theories, a propagator zero makes a negative contribution to the photon mass squared. In addition, propagator zeros generate the same anomaly as propagator poles. Thus, gauge invariance will always be maintained in an SMG phase, in fact, even if the target chiral gauge theory is anomalous, but unitarity of the gauge theory is lost. Published by the American Physical Society 2024

Physics↗
DOE OSTI2025

A compact catenane with tuneable mechanical chirality

Catenanes are formed by the mechanical interlocking of two or more rings. Enantiomers of a catenane can exist even if the rings themselves are achiral. Here we demonstrate that two achiral rings, each featuring a polarized cavity and two mirror planes, in addition to a two-fold axis of symmetry, can form a catenane with mechanical chirality. The catenane has been designed using an isostructural desymmetrization strategy, enabling the catenane to adopt a compact co-conformation similar to that of its achiral isostructural counterpart. Mechanical chirality in the catenane occurs when its two rings become interlocked in the compact co-conformation, leading to the loss of the two planes of symmetry present in its individual rings. The resulting enantiomers, which both have two-fold axes of symmetry, exist as a racemic modification in the solid state. Dynamic 1 H NMR spectroscopy carried out in acetonitrile-d 3 reveals a barrier of 16.4 kcal mol −1 to racemization between the two enantiomeric catenanes, the equilibrium of which can be influenced by the addition of chiral disulfonate anions, which support induced chirality and exhibit optical activity. One of the salts crystallizes to give only one diastereoisomer in the solid state. Furthermore, this research highlights the potential of using the isostructural desymmetrization strategy to create and study mechanical chirality along with its properties.

Interlocked molecules↗
DOE OSTI2025

Measurement of phonon angular momentum

In condensed matter, angular momentum is intimately related to the emergence of topological quantum states, including chiral superconductivity, quantum spin liquids and various chiral quasiparticles. Recently, it has been predicted that microscopic lattice excitations, known as phonons, can carry finite angular momentum, leading to specific physical properties of materials. However, phonon angular momentum has not yet been observed directly. Here, in this study, we demonstrate that angular momentum conservation results in a macroscopic mechanical torque when applying a time-reversal symmetry-breaking thermal gradient along the chiral axis of single-crystal tellurium. We probe this torque using a cantilever-based device and establish that it changes sign by flipping the chirality or thermal gradient. This behavior disappears in polycrystalline samples that lack a preferred chirality. Our experimental results align well with theoretical calculations. We provide compelling evidence for phonon angular momentum, which might enable quantum states with potential applications in microelectronics.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Structural chirality and related properties in periodic inorganic solids: review and perspectives

Abstract Chirality refers to the asymmetry of objects that cannot be superimposed on their mirror image. It is a concept that exists in various scientific fields and has profound consequences. Although these are perhaps most widely recognized within biology, chemistry, and pharmacology, recent advances in chiral phonons, topological systems, crystal enantiomorphic materials, and magneto-chiral materials have brought this topic to the forefront of condensed matter physics research. Our review discusses the symmetry requirements and the features associated with structural chirality in inorganic materials. This allows us to explore the nature of phase transitions in these systems, the coupling between order parameters, and their impact on the material’s physical properties. We highlight essential contributions to the field, particularly recent progress in the study of chiral phonons, altermagnetism, magnetochirality between others. Despite the rarity of naturally occurring inorganic chiral crystals, this review also highlights a significant knowledge gap, presenting challenges and opportunities for structural chirality mostly at the fundamental level, e.g. chiral displacive phase transitions, possibilities of tuning and switching structural chirality by external means (electric, magnetic, or strain fields), whether chirality could be an independent order parameter, and whether structural chirality could be quantified, etc. Beyond simply summarizing this field of research, this review aims to inspire further research in materials science by addressing future challenges, encouraging the exploration of chirality beyond traditional boundaries, and seeking the development of innovative materials with superior or new properties.

Bousquet, Eric (ORCID:0000000292903463)↗
DOE OSTI2020

Deformation of Lie–Poisson algebras and chirality

Linearization of a Hamiltonian system around an equilibrium point yields a set of Hamiltonian symmetric spectra: If λ is an eigenvalue of the linearized generator, -λ and $\barλ$ (hence, -$\barλ$) are also eigenvalues—the former implies a time-reversal symmetry, while the latter guarantees the reality of the solution. However, linearization around a singular equilibrium point (which commonly exists in noncanonical Hamiltonian systems) works out differently, resulting in breaking of the Hamiltonian symmetry of spectra; time-reversal asymmetry causes chirality. This interesting phenomenon was first found in analyzing the chiral motion of the rattleback, a boat-shaped top having misaligned axes of inertia and geometry [Z. Yoshida et al., Phys. Lett. A 381, 2772–2777 (2017)]. To elucidate how chiral spectra are generated, we study the three-dimensional Lie–Poisson systems and classify the prototypes of singularities that cause symmetry breaking. The central idea is the deformation of the underlying Lie algebra; invoking Bianchi’s list of all three-dimensional Lie algebras, we show that the so-called class-B algebras, which are produced by asymmetric deformations of the simple algebra s o ( 3 ) , yield chiral spectra when linearized around their singularities. The theory of deformation is generalized to higher dimensions, including the infinite-dimensional Poisson manifolds relevant to fluid mechanics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Chirality transfer from chiral perovskite to molecular dopants via charge transfer states

Chiral perovskites are semiconductors with broken mirror symmetries. Their photo responses are often constrained in the UV range. In this work, we demonstrate that doping 2,3,5,6-Tetrafluoro-7,7,8,8-tetracyanoquinodimethane in the chiral perovskite matrix introduces a visible light absorption feature through the emerging charge-transfer electronic states. These charge-transfer states exhibits circular dichroism inherited from the chiral host, indicating effective chirality transfer from host to guest component via electronic coupling. Quantum-chemical modeling identifies a strong wave function overlap between an electron and a hole of the guest-host in a closely packed crystal configuration promoting the charge transfer state’s optical activity. We further integrate the doped chiral perovskite film into photodetectors and demonstrate a selective detection of circularly polarized light in both UV and visible regions. Our results suggest a universal approach of introducing visible photo absorption states to the chiral matrix to broaden the optical active range while enhancing the electrical conductivity.

36 MATERIALS SCIENCE↗