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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Unraveling Emergent Quantum States in Magnetic Topological Insulators using High Pressure Neutron Scattering

This proposal aims to uncover novel quantum phenomena under high pressure and understand the pressure effects on the atomic electronic interactions in magnetic topological materials. This program supports a combined neutron scattering and materials discovery of novel magnetic materials that display the coexistence of magnetism plus other physical phenomena such as a non-trivial electronic band topology under high pressure. The goal of this project is to close a long-standing knowledge gap in quantum materials research by developing a high-pressure neutron scattering (HP-NS) toolbox to systematically determine the magnetic structures and electronic interactions present at high pressure.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Nonlinear optical diode effect in a magnetic Weyl semimetal

Diode effects are of great interest for both fundamental physics and modern technologies. Electrical diode effects (nonreciprocal transport) have been observed in Weyl systems. Optical diode effects arising from the Weyl fermions have been theoretically considered but not probed experimentally. Here, we report the observation of a nonlinear optical diode effect (NODE) in the magnetic Weyl semimetal CeAlSi, where the magnetization introduces a pronounced directionality in the nonlinear optical second-harmonic generation (SHG). We demonstrate a six-fold change of the measured SHG intensity between opposite propagation directions over a bandwidth exceeding 250 meV. Supported by density-functional theory, we establish the linearly dispersive bands emerging from Weyl nodes as the origin of this broadband effect. We further demonstrate current-induced magnetization switching and thus electrical control of the NODE. Our results advance ongoing research to identify novel nonlinear optical/transport phenomena in magnetic topological materials and further opens new pathways for the unidirectional manipulation of light.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Classifying Topology in Photonic Heterostructures with Gapless Environments

Photonic topological insulators exhibit bulk-boundary correspondence, which requires that boundary-localized states appear at the interface formed between topologically distinct insulating materials. However, many topological photonic devices share a boundary with free space, which raises a subtle but critical problem as free space is gapless for photons above the light line. Here, we use a local theory of topological materials to resolve bulk-boundary correspondence in heterostructures containing gapless materials and in radiative environments. In particular, we construct the heterostructure’s spectral localizer, a composite operator based on the system’s real-space description that provides a local marker for the system’s topology and a corresponding local measure of its topological protection; both quantities are independent of the material’s bulk band gap (or lack thereof). Moreover, we show that approximating radiative outcoupling as material absorption overestimates a heterostructure’s topological protection. Importantly, as the spectral localizer is applicable to systems in any physical dimension and in any discrete symmetry class (i.e., any Altland-Zirnbauer class), our results show how to calculate topological invariants, quantify topological protection, and locate topological boundary-localized resonances in topological materials that interface with gapless media in general.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2025

Quantitative measure of topological protection in Floquet systems through the spectral localizer

The standard understanding of topological protection from band theory is that a system's topology cannot change without first closing the bulk band gap. However, in Floquet systems, this typical definition of topological protection is one step removed from the experimentally accessible system parameters, as the relationship between the disorder in a system's instantaneous Hamiltonian and its Floquet Hamiltonian that defines its topology is not straightforward. Here, in this study, we demonstrate that the spectral localizer framework for classifying material topology can be applied to Floquet systems using solely the Floquet Hamiltonian and prove that its associated measure of topological protection can be understood in terms of the disorder across the system's instantaneous Hamiltonians. As such, we have derived a quantitative bound on a Floquet system's topological protection in terms of the instantaneous system. Moreover, we show the utility of these bounds in both ordinary and anomalous Floquet Chern insulators.

Wong, Stephan Manua [Sandia National Laboratories ↗
DOE OSTI2021

Antiferromagnetic Order and Linear Magnetoresistance in Fe-Substituted Shandite Co 3 In 2 S 2

Co 3 In 2 S 2 is a shandite phase closely related to the ferromagnetic Weyl semimetal Co 3 Sn 2 S 2 and contains Co atoms on an ideal kagome net. Elemental substitutions in Co 3 Sn 2 S 2 have been shown to invariably suppress its magnetism, and it remains a rare example of a shandite phase with magnetic order. Here, we report a new magnetic shandite compound discovered by substituting Fe into Co 3 In 2 S 2 . Single crystals of (Co 1–x Fe x ) 3 In 2 S 2 were grown, and neutron diffraction, ac and dc magnetization, and heat capacity measurements reveal long-range antiferromagnetic order with an interesting noncollinear structure and transition temperatures from 11 to 17 K. Partially substituting Fe for Co was inspired by calculated electronic structures, which suggest that Co 3 In 2 S 2 is near a magnetic instability and shows a peak in the density of states that can be approached by hole doping. While the focus of the present work is primarily on magnetism, there is a nodal ring below the Fermi energy in Co 3 In 2 S 2 that may also provide interest from a topological perspective. Potentially related to this, we find large, linear, nonsaturating magnetoresistance in this compound. Furthermore, this work expands the scope of magnetic topological materials among shandites and motivates similar chemical manipulation studies to reveal hidden magnetic instabilities in this important family and other topological systems.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Uniaxial stress effect on the electronic structure of quantum materials

Uniaxial stress has proven to be a powerful experimental tuning parameter for effectively controlling lattice, charge, orbital, and spin degrees of freedom in quantum materials. In addition, its ability to manipulate the symmetry of materials has garnered significant attention. Recent technical progress to combine uniaxial stress cells with quantum oscillation and angle-resolved photoemission techniques allowed to study the electronic structure as function of uniaxial stress. This review provides an overview on experimental advancements in methods and examines studies on diverse quantum materials, encompassing the semimetal WTe 2 , the unconventional superconductor Sr 2 RuO 4 , Fe-based superconductors, and topological materials.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Hydrogenation of Covalent Organic Framework Induces Conjugated π Bonds and Electronic Topological Transition to Enhance Hydrogen Evolution Catalysis

Recently, many topological materials have been discovered as promising electrocatalysts in chemical conversion processes and energy storage. However, it remains unclear how the topological electronic states specifically modulate the catalytic reaction. Here, the two-dimensional metal phthalocyanine-based covalent organic framework (MP c -COF) is studied by ab initio thermodynamic calculations to clearly reveal the promotional effect on the electrochemical hydrogen evolution reaction (HER) induced by topological gapless bands (TGBs). We find that the prehydrogenated (and fluorinated) H 4 CdPc-COF(F) shows the best HER performance, with 0.016 V (near zero) overpotential. By tracking changes to the electronic structure and free energy as the prehydrogenation and HER processes occur, we are able to separately attribute the high HER efficiency in part due to the increase of the electron bath by donating electrons to the conjugated π bonds and also to the existence of TGBs. Specifically, the significant catalytic promotion by TGBs is proven to decrease the free energy by 0.218 eV to near zero. When the TGBs are destroyed, e.g., by replacing N with P and opening a band gap, the HER efficiency is reduced. As a result, this study opens avenues for deterministically harnessing topological band features to improve electrocatalysis.

25 ENERGY STORAGE↗
DOE OSTI2025

Boundary scattering in topological Kondo insulator SmB 6

We have studied the effects of phonon-boundary scattering on the thermal transport of topological Kondo insulator SmB6. The studies have been performed using the 3ω method across a temperature range 3–300 K. Our results indicate that the thermal conductivity of micro-sized SmB 6 is of an order of magnitude smaller than that of a bulk single crystal. Using the Callaway model, we analyzed the low-temperature lattice thermal conductivity of the microcrystal and demonstrated that phonon scattering at the sample boundaries is a major contributor to the thermal resistance in this topological material. Furthermore, our study reveals that the temperature dependence of the lattice thermal conductivity exhibits a double-peak structure, suggesting strong phonon–phonon or phonon–defect interactions in this material, characteristic of resonant scattering. Furthermore, these findings will help in a better understanding of thermal transport in advanced materials and devices at the micro scale.

Physics - Condensed matter physics↗
DOE OSTI2020

Simultaneous material, shape and topology optimization

Using three design fields we develop an optimization environment that can simultaneously optimize material, shape and topology. We use the implicit representation of the boundaries with level-set functions that define the shape and topology. Differentiable R-functions allow us to combine these shapes and topology descriptions with Boolean operations. Additionally, we incorporate design dependent-stiffness materials with another design field. Notably, this framework accommodates design dependent loads, has the ability to introduce holes, and ensures the satisfaction of optimality criteria. It builds upon the fictitious domain, ersatz material, material interpolation and level-set methods. Additionally, it also borrows from parameterized density-based topology optimization methods. Since analytical sensitivities can be computed, we use efficient nonlinear programming algorithms to update the design instead of the Hamilton–Jacobi’s scheme of level-set methods. We illustrate the features of our framework by designing a cantilever beam with octet truss microlattice, a dam with design-dependent loads, and a composite clevis plate.

42 ENGINEERING↗
DOE OSTI2020

Magnetic-field-induced nontrivial electronic state in the Kondo-lattice semimetal CeSb

Synergic effect of electronic correlation and spin-orbit coupling is an emerging topic in topological materials. Central to this rapidly developing area are the prototypes of strongly correlated heavy-fermion systems. Recently, some Ce-based compounds are proposed to host intriguing topological nature, among which the electronic properties of CeSb are still under debate. Herein, we report a comprehensive study combining magnetic and electronic transport measurements, and electronic band-structure calculations of this compound to identify its topological nature. Quantum oscillations are clearly observed in both magnetization and magnetoresistance at high fields, from which one pocket with a nontrivial Berry phase is recognized. Angular-dependent magnetoresistance shows that this pocket is elongated in nature and corresponds to the electron pocket as observed in LaBi. Nontrivial electronic structure of CeSb is further confirmed by first-principle calculations, which arises from spin splitting in the fully polarized ferromagnetic state. These features indicate that magnetic field can induce nontrivial topological electronic states in this prototypical Kondo semimetal.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Electronic Structure, Spectroscopy and Correlation Effects in Novel Materials

This project was targeted on electronic structure, spectroscopic studies, and correlation effects in a variety of novel materials of great current interest. Spectroscopies resolved highly in momentum, energy or spatial dimensions are playing a key role in unraveling the nature of the ground state and excitation properties in wide classes of novel materials. The seminal insights thus obtained are of critical importance not only for answering some of the fundamental questions facing condensed matter physics and materials science today, but also for understanding and thus helping to design and develop new materials with desirable properties, which will continue to be the key to the survival of mankind and its energy needs as a technological society long into the future. However, spectroscopies do not provide a direct map of electronic states, but act as a very complex ‘filter’ or ‘mapping’ of the underlying spectrum. This connection between the electronic states and measured spectra—called the ‘matrix element effect’—is in general an extremely complex function of the phase space of the experiment (e.g. energy/polarization of photons in photoemission), presenting both a challenge and an opportunity. So motivated, this project pursued techniques for realistic treatment of electronic spectra of a wide variety of materials, which served as a prelude to formulating and implementing methodologies for making direct connection with various spectroscopies such as ARPES, STS/STM, and inelastic light scattering. Specific systems are topological materials, including 2D ultrathin films beyond graphene, novel superconductors, and nanocrystals, among others. Our goal was to exploit the strengths of various spectroscopies to piece together the most complete picture of electronic states in systems of current interest, enabling direct and sharpened confrontations with theoretical models, and also to help advance the reach of various spectroscopies.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Growth of Mesoscale Ordered Two-Dimensional Hydrogen-Bond Organic Framework with the Observation of Flat Band

Flat bands (FBs), presenting a strongly interacting quantum system, have drawn increasing interest recently. However, experimental growth and synthesis of FB materials have been challenging and have remained elusive for the ideal form of monolayer materials where the FB arises from destructive quantum interference as predicted in 2D lattice models. Here, we report surface growth of a self-assembled monolayer of 2D hydrogen-bond (H-bond) organic frameworks (HOFs) of 1,3,5-tris(4-hydroxyphenyl)benzene (THPB) on Au(111) substrate and the observation of FB. High-resolution scanning tunneling microscopy or spectroscopy shows mesoscale, highly ordered, and uniform THPB HOF domains, while angle-resolved photoemission spectroscopy highlights a FB over the whole Brillouin zone. Density-functional-theory calculations and analyses reveal that the observed topological FB arises from a hidden electronic breathing-kagome lattice without atomically breathing bonds. In conclusion, our findings demonstrate that self-assembly of HOFs provides a viable approach for synthesis of 2D organic topological materials, paving the way to explore many-body quantum states of topological FBs.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Even–Odd Layer-Dependent Exchange Bias Effect in MnBi 2 Te 4 Chern Insulator Devices

Magnetic topological materials with coexisting magnetism and nontrivial band structures exhibit many novel quantum phenomena, including the quantum anomalous Hall effect, the axion insulator state, and the Weyl semimetal phase. As a stoichiometric layered antiferromagnetic topological insulator, thin films of MnBi 2 Te 4 show fascinating even–odd layer-dependent physics. Here, in this work, we fabricate a series of thin-flake MnBi 2 Te 4 devices using stencil masks and observe the Chern insulator state at high magnetic fields. Upon magnetic field training, a large exchange bias effect is observed in odd but not in even septuple layer (SL) devices. Through theoretical calculations, we attribute the even–odd layer-dependent exchange bias effect to the contrasting surface and bulk magnetic properties of MnBi 2 Te 4 devices. Our findings reveal the microscopic magnetic configuration of MnBi 2 Te 4 thin flakes and highlight the challenges in replicating the zero magnetic field quantum anomalous Hall effect in odd SL MnBi 2 Te 4 devices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Compositional Tuning of Magnetic Properties in a Series of Transition Metal Site-Deficient UCo x Bi 2 and UNi x Bi 2 Phases

Varying the electronic structure of topological materials through aliovalent substitution is a primary approach to tuning their physical properties. Unlike substitution, metal site deficiency intrinsic to some structure types, including HfCuSi 2 -type, has rarely been employed for controlling the properties of topological phases. In this report, we describe the synthesis and characterization of two new series of compounds, UCoxBi 2 and UNixBi 2 , which demonstrate the variation of transition metal content through synthetic conditions. Magnetic measurements reveal the dependence between the extent of transition metal incorporation and the magnetism of the resulting phase. DFT calculations demonstrated the ability to model their formation and predict the stability ranges of transition metal-site deficient compounds.

Crystal structure↗
DOE OSTI2025

Possible Spin-Triplet Excitonic Insulator in the Ultraquantum Limit of HfTe 5

More than 50 years ago, excitonic insulators formed by the pairing of electrons and holes due to Coulomb interactions were first predicted [A. N. Kozlov and L. A. Maksimov, Sov. J. Exp. Theor. Phys. 21, 790 (1965); L. V. Keldysh and Y. V. Kopaev, Sov. Phys. Solid State 6, 2219 (1965); D. Jérome, T. M. Rice, and W. Kohn, Phys. Rev. 158, 462 (1967)]. Since then, excitonic insulators have been observed in various classes of materials, including quantum Hall bilayers, graphite, transition metal chalcogenides, and more recently in moiré superlattices. In these excitonic insulators, an electron and a hole with the same spin bind together, and the resulting exciton is a spin singlet. Here, we report the experimental observation of a spin-triplet excitonic insulator in the ultra-quantum limit of a three-dimensional topological material HfTe 5 . We observe that the spin-polarized zeroth Landau bands dispersing along the field direction cross each other beyond a characteristic magnetic field in HfTe 5 , forming the one-dimensional Weyl mode. Transport measurements reveal the emergence of a gap of about 2⁢5⁢0 μ⁢eV when the field surpasses a critical threshold. By performing the material-specific modeling, we identify this gap as a consequence of a spin-triplet exciton formation, where electrons and holes with opposite spin form bound states, and the translational symmetry is preserved. The system reaches charge neutrality following the gap opening, as evidenced by the zero Hall conductivity over a wide magnetic field range (10–72 T). In conclusion, our finding of the spin-triplet excitonic insulator paves the way for studying novel spin transport including spin superfluidity, spin Josephson currents, and Coulomb drag of spin currents in analogy to the transport properties associated with the layer pseudospin in quantum Hall bilayers.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Discovery of charge density wave in a kagome lattice antiferromagnet

A hallmark of strongly correlated quantum materials is the rich phase diagram resulting from competing and intertwined phases with nearly degenerate ground state energies. A well-known example is the copper oxides, where a charge density wave (CDW) is ordered well above and strongly coupled to the magnetic order to form spin-charge separated stripes that compete with superconductivity. Recently, such rich phase diagrams have also been revealed in correlated topological materials. In two-dimensional kagome lattice metals consisting of corner-sharing triangles, the geometry of the lattice can produce flat bands with localized electrons, non-trivial topology, chiral magnetic order, superconductivity and CDW order. While CDW has been found in weakly electron correlated nonmagnetic AV 3 Sb 5 (A = K, Rb, Cs), it has not yet been observed in correlated magnetic ordered kagome lattice metals. Here we report the discovery of CDW within the antiferromagnetic (AFM) ordered phase of kagome lattice FeGe. The CDW in FeGe occurs at wavevectors identical to that of AV 3 Sb 5 , enhances the AFM ordered moment, and induces an emergent anomalous Hall effect. Furthermore, our findings suggest that CDW in FeGe arises from the combination of electron correlations-driven AFM order and van Hove singularities-driven instability possibly associated with a chiral flux phase, in stark contrast to strongly correlated copper oxides and nickelates, where the CDW precedes or accompanies the magnetic order.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Large magnetoelectric resistance in the topological Dirac semimetal α-Sn

The spin-momentum locking of surface states in topological materials can produce a resistance that scales linearly with magnetic and electric fields. Such a bilinear magnetoelectric resistance (BMER) effect offers a new approach for information reading and field sensing applications, but the effects demonstrated so far are too weak or for low temperatures. This article reports the first observation of BMER effects in topological Dirac semimetals; the BMER responses were measured at room temperature and were substantially stronger than those reported previously. The experiments used topological Dirac semimetal α-Sn thin films grown on silicon substrates. The films showed BMER responses that are 10 6 times larger than previously measured at room temperature and are also larger than those previously obtained at low temperatures. These results represent a major advance toward realistic BMER applications. Significantly, the data also yield the first characterization of three-dimensional Fermi-level spin texture of topological surface states in α-Sn.

36 MATERIALS SCIENCE↗