Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “topological band structure”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Magnetic Properties Tuning via Broad Range Site Deficiency in Square Net Material UCu x Bi 2

HfCuSi 2 -type pnictogen compounds have recently been shown to be a versatile platform for designing materials with topologically nontrivial band structures. However, these phases require strict control over the electron count to tune the Fermi level, which can only be achieved in compositions with A 2+ M 2+ Pn 2 and A 3+ M + Pn 2 (A = lanthanides, M = transition metals, Pn = pnictogens P–Bi) charge distribution. While such lanthanide compounds have been thoroughly studied as candidate magnetic topological materials, their heavy element analogs with uranium and bismuth remain largely underexplored. In this report, we present the synthesis of UCu x Bi 2 single crystals and study their magnetic properties. Detailed structural analysis revealed that flux-grown crystals always form as a site-deficient UCu x Bi 2 composition, where x varies between 0.20 and 0.64. Magnetic property measurements revealed a dependence of the magnetic coupling on the Cu site deficiency, linearly changing the Néel temperature from 51 K for UCu 0.60 Bi 2 to 118 K for UCu 0.30 Bi 2 . Moreover, higher Cu concentration promotes a metamagnetic transition in highly magnetically anisotropic UCu 0.60 Bi 2 single crystals. We show that DFT calculations can successfully model site deficiency in the UCu x Sb 2 and UCu x Bi 2 systems. This work paves the way toward using the site deficiency to tune the Fermi level in more ubiquitous A 3+ M 2+ x Pn 2 phases, which previously have not been considered topological candidate materials due to unfavorable electron count.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Buckled honeycomb antimony: Higher order topological insulator and its relation to the Kekulé lattice

Higher order topological tnsulators are d-spatial dimensional systems featuring topologically protected gapless states at their (d-n)-dimensional boundaries. With the help of ab initio calculations and tight-binding models along with symmetry considerations, we show that monolayer buckled honeycomb structures of group-V elements (Sb, As), which have already been synthesized, belong in this category and have a spinless charge fractionalization of $\frac{e}{2}$ at the corner states as well as weak topological edge states, protected by the S 6 symmetry operation, which classify this system as a quadrupole topological insulator. The robustness of these edge and corner states to perturbations is explicitly demonstrated.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Engineering Small HOMO–LUMO Gaps in Polycyclic Aromatic Hydrocarbons with Topologically Protected States

Topological phases in laterally confined low-dimensional nanographenes have emerged as versatile design tools that can imbue otherwise unremarkable materials with exotic band structures ranging from topological semiconductors and quantum dots to intrinsically metallic bands. The periodic boundary conditions that define the topology of a given lattice have thus far prevented the translation of this technology to the quasi-zero-dimensional (0D) domain of small molecular structures. Here, we describe the synthesis of a polycyclic aromatic hydrocarbon (PAH) featuring two localized zero modes (ZMs) formed by the topological junction interface between a trivial and nontrivial phase within a single molecule. First-principles density functional theory calculations predict a strong hybridization between adjacent ZMs that gives rise to an exceptionally small HOMO–LUMO gap. Scanning tunneling microscopy and spectroscopy corroborate the molecular structure of 9/7/9-double quantum dots and reveal an experimental quasiparticle gap of 0.16 eV, corresponding to a carbon-based small molecule long-wavelength infrared (LWIR) absorber.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2023

Thin-film TaAs: Developing a platform for Weyl semimetal devices

MX monopnictide compounds (M = Nb,Ta, X = As,P) are prototypical 3D Weyl semimetals (WSMs) that have been shown in bulk single crystal form to have potential for a wide variety of novel devices due to topologically protected band structures and high mobilities. However, very little is known about thin-film synthesis, which is essential to enable device applications. We synthesize TaAs(001) epilayers by molecular beam epitaxy on GaAs(001) and provide an experimental phase diagram illustrating conditions for single-phase, single-crystal-like growth. We investigate the relationship between nanoscale defects and electronic structure using angle-resolved photoemission spectroscopy, kelvin probe force microscopy, and transmission electron microscopy. Our results provide a roadmap and platform for developing 3D WSMs for device applications.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Perpendicular in-plane negative magnetoresistance in ZrTe 5

The unique band structure in topological materials frequently results in unusual magneto-transport phenomena, one of which is in-plane longitudinal negative magnetoresistance (NMR) with the magnetic field aligned parallel to the electrical current direction. This NMR is widely considered as a hallmark of chiral anomaly in topological materials. Here we report the observation of in-plane NMR in the topological material ZrTe 5 when the in-plane magnetic field is both parallel and perpendicular to the current direction, revealing an unusual case of quantum transport beyond the chiral anomaly. We find that a general theoretical model, which considers the combined effect of Berry curvature and orbital moment, can quantitatively explain this in-plane NMR. In conclusion, our results provide new insights into the understanding of in-plane NMR in topological materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Molecular beam epitaxy of the magnetic Kagome metal FeSn on LaAlO 3 (111)

Materials with Kagome layers are expected to give rise to rich physics arising from band structures with topological properties, spin liquid behavior, and the formation of Skyrmions. Until now, most work on Kagome materials has been performed on bulk samples due to difficulties in thin film synthesis. Here, by using molecular beam epitaxy, layered Kagome-structured FeSn films are synthesized on the (111) oriented LaAlO3 substrate. Both in situ and ex situ characterizations indicate that these films are highly crystalline and c-axis oriented, with atomically smooth surfaces. The films grow as disconnected islands, with lateral dimensions on the micron meter scale. By patterning Pt electrodes using a focused electron beam, the longitudinal and transverse resistance of single islands have been measured in magnetic fields. Our work opens a pathway for exploring mesoscale transport properties in thin films of Kagome materials and related devices.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Robust giant anomalous Nernst effect in polycrystalline nodal web ferromagnets

The transverse thermoelectric effect based on the anomalous Nernst effect (ANE) has attracted attention, especially for thermoelectric and spintronic applications. Fe3X (X = Ga, Al) is known to exhibit a large ANE at room temperature owing to the topological electronic band structure so-called nodal web. Here, we systematically investigate ANE in the polycrystalline Fe3Ga1−xAlx and Fe3Al1−xSix. Despite significant chemical substitutions, a very robust feature of the large ANE −Syx∼ 5.7 μ V/K is found for Fe3Ga1−xAlx (0≲x≲0.6), exhibiting a striking x independent nodal web contribution. Since aluminum is more low-cost and abundant than gallium, our results indicate Fe3Ga1−xAlx (x∼0.6) should be suitable for large-scale thermoelectric applications.

Physics↗
DOE OSTI2025

Fermi surface and Berry phase analysis for Dirac nodal line semimetals: Cautionary tale from SrGa 2 and BaGa 2

A Berry phase of odd multiples of 𝜋 inferred from quantum oscillations (QOs) has often been treated as evidence for nontrivial reciprocal space topology. However, disentangling the Berry phase values from the Zeeman effect and the orbital magnetic moment is often challenging. In centrosymmetric compounds, the case is simpler as the orbital magnetic moment contribution is negligible. Although the Zeeman effect can be significant, it is usually overlooked in most studies of QOs in centrosymmetric compounds. Here, we present a detailed study on the nonmagnetic centrosymmetric SrGa 2 and BaGa 2 , which are predicted to be Dirac nodal line semimetals based on density functional theory (DFT) calculations. Evidence of the nontrivial topology is found in magnetotransport measurements. The Fermi surface topology and band structure are carefully studied through a combination of angle-dependent QOs, angle-resolved photoemission spectroscopy (ARPES), and DFT calculations, where the nodal line is observed in the vicinity of the Fermi level. Strong de Haas–van Alphen fundamental oscillations associated with higher harmonics are observed in both compounds, which are well fitted by the Lifshitz-Kosevich (LK) formula. However, even with the inclusion of higher harmonics in the fitting, we found that the Berry phases cannot be unambiguously determined when the Zeeman effect is included. We revisit the LK formula and analyze the phenomena and outcomes that were associated with the Zeeman effect in previous studies. Our experimental results confirm that SrGa 2 and BaGa 2 are Dirac nodal line semimetals. Additionally, we highlight the often overlooked role of spin-damping terms in Berry phase analysis.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Topological obstructed atomic limit insulators by annihilating Dirac fermions

We show that annihilating a pair of Dirac fermions implies a topological transition from the critical semimetallic phase to an obstructed atomic limit insulator phase instead of a trivial insulator. This is shown to happen because of branch cuts in the phase of the wave functions, leading to nontrivial Zak phase along certain directions. To this end, we study their ${\mathbb{Z}}_{2}$ invariant and also study the phase transition using entanglement entropy. We use low-energy Hamiltonians and numerical result from model systems to show this effect. These transitions are observed in realistic materials, including strained graphene and buckled honeycomb group V (Sb/As).

36 MATERIALS SCIENCE↗
DOE OSTI2022

Photoinduced band renormalization effects in the topological nodal-line semimetal ZrSiS

Out-of-equilibrium effects provide an elegant pathway for probing and understanding the underlying physics of topological materials. In particular, controlling electronic band structure properties using ultrafast optical pulses has shown promise for creating exotic states of matter. Of recent interest is band renormalization in Dirac and Weyl semimetals as it leads to direct physical observables through the enhancement of the effective mass or in the shift of resonant energies. Here, in this work, we provide experimental and theoretical signatures of photoinduced renormalization of the electronic band structure in the topological nodal-line semimetal ZrSiS. Specifically, we show how the change in the transient reflectivity spectra under femtosecond optical excitations is induced by out-of-equilibrium effects that renormalize the kinetic energy of electrons. We associate the observed spectral features with an enhancement of the effective mass and to a redshift of the resonant frequency as a function of pump field strength. Finally, we show that the transient relaxation dynamics of the reflectivity is primarily an electronic effect with a negligible phononic contribution. Our study presents conclusive modifications of electronic properties in ZrSiS using ultrashort pulses and demonstrates the potential of this approach in creating photoinduced phases in topological quantum matter through an all-optical route.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Light-induced Weyl semiconductor-to-metal transition mediated by Peierls instability

Elemental tellurium is a strongly spin-orbit coupled Peierls-distorted semiconductor whose band structure features topologically protected Weyl nodes. Here, using time-dependent density functional theory calculations, we show that impulsive optical excitation can be used to transiently control the amplitude of the Peierls distortion, realizing a mechanism to switch tellurium between three states: Weyl semiconductor, Weyl metal and non-Weyl metal. Further, we present experimental evidence of this inverse-Peierls distortion using time-resolved optical second harmonic generation measurements. These results provide a pathway to multifunctional ultrafast Weyl devices and introduce Peierls systems as viable hosts of light-induced topological transitions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Observation of a Flat and Extended Surface State in a Topological Semimetal

A flat band structure in momentum space is considered key for the realization of novel phenomena. A topological flat band, also known as a drumhead state, is an ideal platform to drive new exotic topological quantum phases. Using angle-resolved photoemission spectroscopy experiments, we reveal the emergence of a highly localized surface state in a topological semimetal BaAl4 and provide its full energy and momentum space topology. We find that the observed surface state is localized in momentum, inside a square-shaped bulk Dirac nodal loop, and in energy, leading to a flat band and a peak in the density of state. These results imply this class of materials as an experimental realization of drumhead surface states and provide an important reference for future studies of the fundamental physics of correlated quantum effects in topological materials.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Hofstadter Topology: Noncrystalline Topological Materials at High Flux

he Hofstadter problem is the lattice analog of the quantum Hall effect and is the paradigmatic example of topology induced by an applied magnetic field. Conventionally, the Hofstadter problem involves adding ~10 4 T magnetic fields to a trivial band structure. In this work, we show that when a magnetic field is added to an initially topological band structure, a wealth of possible phases emerges. Remarkably, we find topological phases that cannot be realized in any crystalline insulators. We prove that threading magnetic flux through a Hamiltonian with a nonzero Chern number or mirror Chern number enforces a phase transition at fixed filling and that a 2D Hamiltonian with a nontrivial Kane–Mele invariant can be classified as a 3D topological insulator (TI) or 3D weak TI phase in periodic flux. We then study fragile topology protected by the product of twofold rotation and time reversal and show that there exists a higher order TI phase where corner modes are pumped by flux. We show that a model of twisted bilayer graphene realizes this phase. Our results rely primarily on the magnetic translation group that exists at rational values of the flux. The advent of Moiré lattices renders our work relevant experimentally. Due to the enlarged Moiré unit cell, it is possible for laboratory-strength fields to reach one flux per plaquette and allow access to our proposed Hofstadter topological phase.

36 MATERIALS SCIENCE↗
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

Nernst power factor and figure of merit in the compensated semimetal ScSb

Recently, topological semimetals have emerged as strong candidates for solid-state thermomagnetic refrigerators due to their enhanced Nernst effect. This enhancement arises from the combined contributions of the Berry-curvature-induced anomalous Nernst coefficient associated with topological bands and the normal Nernst effect resulting from synergistic electron-hole compensation. Generally, these two effects are intertwined in topological semimetals, making it challenging to evaluate them independently. Here, we report the observation of a high Nernst effect in the electron-hole compensated semimetal ScSb with topologically trivial electronic band structures. Remarkably, we find a high maximum Nernst power factor of 𝑃⁢𝐹 𝑁 ∼ 35 × 10 −4 W m −1 K −2 in ScSb. The Nernst thermopower (𝑆 𝑥⁢𝑦 ) exhibits a peak of ∼ 47 µ⁢V/K at 12 K and 14 T, yielding a Nernst figure of merit (𝑧 𝑁 ) of ∼ 28 × 10 −4 K −1 . Notably, despite its trivial electronic band structure, both the 𝑃⁢𝐹 𝑁 and 𝑧 𝑁 values of ScSb are comparable to those observed in topological semimetals with Dirac band dispersions. In conclusion, the origin of the large Nernst signal in ScSb is explained by compensated electron and hole carriers, through Hall resistivity measurements, angle-resolved photoemission spectroscopy, and density functional theory calculations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Electronic structure of a nodal line semimetal candidate TbSbTe

The 𝐿⁢𝑛⁢SbTe (𝐿⁢𝑛 = Lanthanides) family, like isostructural ZrSiS-type compounds, has emerged as a fertile playground for exploring the interaction of electronic correlations and magnetic ordering with the nodal line band topology. Here, we report on a detailed electronic band structure investigation of TbSbTe, corroborated by electrical transport, thermodynamic, and magnetic studies. Temperature-dependent magnetic susceptibility and thermodynamic transport studies indicate the onset of antiferromagnetic ordering below 𝑇 𝑁 ∼ 5.8K. The electronic band structure study, carried out with high-resolution angle-resolved photoemission spectroscopy measurements aided with density functional theory–based first-principles calculations reveal presence of a nonsymmorphic symmetry-protected Dirac crossing in the Γ-X high-symmetry (HS) direction, which is part of a nodal line along the X-R HS direction. Another Dirac crossing occurs along the Γ-X direction at a relatively higher binding energy, which occurs from $\tilde{𝒞}$ 2⁢𝜈⁢ 𝒫 symmetry which is gapped in the theoretical calculations with the effect of spin-orbit coupling considered. Parallel to this direction, our theoretical calculations and experimental results exhibit strongly momentum-dependent surface bands. In this study, we open an avenue to further uncover the intricate interplay among symmetry-protected topological band structure, spin-orbit coupling, and magnetism in this material and the 𝐿⁢𝑛⁢SbTe family, in general.

Angle-resolved photoemission spectroscopy↗
DOE OSTI2023

Mott insulators with boundary zeros

The topological classification of electronic band structures is based on symmetry properties of Bloch eigenstates of single-particle Hamiltonians. In parallel, topological field theory has opened the doors to the formulation and characterization of non-trivial phases of matter driven by strong electron-electron interaction. Even though important examples of topological Mott insulators have been constructed, the relevance of the underlying non-interacting band topology to the physics of the Mott phase has remained unexplored. Here, we show that the momentum structure of the Green’s function zeros defining the “Luttinger surface" provides a topological characterization of the Mott phase related, in the simplest description, to the one of the single-particle electronic dispersion. Considerations on the zeros lead to the prediction of new phenomena: a topological Mott insulator with an inverted gap for the bulk zeros must possess gapless zeros at the boundary, which behave as a form of “topological antimatter” annihilating conventional edge states. Placing band and Mott topological insulators in contact produces distinctive observable signatures at the interface, revealing the otherwise spectroscopically elusive Green’s function zeros.

36 MATERIALS SCIENCE↗