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At least 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Chirality manipulation of ultrafast phase switches in a correlated CDW-Weyl semimetal

Light engineering of correlated states in topological materials provides a new avenue of achieving exotic topological phases inaccessible by conventional tuning methods. Here we demonstrate a light control of correlation gaps in a model charge-density-wave (CDW) and polaron insulator (TaSe 4 ) 2 I recently predicted to be an axion insulator. Our ultrafast terahertz photocurrent spectroscopy reveals a two-step, non-thermal melting of polarons and electronic CDW gap via the fluence dependence of a longitudinal circular photogalvanic current. This helicity-dependent photocurrent reveals continuous ultrafast phase switches from the polaronic state to the CDW (axion) phase, and finally to a hidden Weyl phase as the pump fluence increases. Additional distinctive attributes aligning with the light-induced switches include: the mode-selective coupling of coherent phonons to the polaron and CDW modulation, and the emergence of a non-thermal chiral photocurrent above the pump threshold of CDW-related phonons. The demonstrated ultrafast chirality control of correlated topological states here holds large potentials for realizing axion electrodynamics and advancing quantum-computing applications.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Semiconductor-compatible topological digital alloys

Recently, GeSn alloys have attracted much interest for direct-gap infrared photonics and as potential topological materials which are compatible with the semiconductor industry. However, for photonics, the high-Sn content required leads to low detectivity, associated with poor material quality, and the (>35 %) Sn required for topological properties have been out of reach experimentally. Here, we demonstrate that by patterning the Sn distribution within Ge, the electronic properties have a far greater tunability than is possible with the random alloy. For the GeSn δ-digital alloy (DA) formed by confining Sn atoms in atomic layer(s) along the [111] direction of Ge, we show that ∼ 10 % Sn can lead to a triple-point semimetal. These findings are understood in terms of Sn ordering causing spatial separation of Sn and Ge band edges, leading to band inversion. This mechanism can also lead to a weak topological insulator, Weyl semimetal, and enables tunable direct bandgaps down to 2 meV, covering the entire infrared range. This DA induced topological properties are also identified in compound semiconductors, such as InAs 1-x Sb x , showing the general applicability of the DA design for realizing topological properties on conventional semiconductor platforms. Furthermore, our findings not only point to a new class of currently unexplored topological systems accessible by epitaxy, but also establish the promise of low-Sn GeSn DAs for application as infrared laser diodes and photodetectors in Si photonic integrated circuits and infrared image sensors.

3D topological semimetal↗
DOE OSTI2022

Quantum Imaging of Magnetic Phase Transitions and Spin Fluctuations in Intrinsic Magnetic Topological Nanoflakes

Topological materials featuring exotic band structures, unconventional current flow patterns, and emergent organizing principles offer attractive platforms for the development of next-generation transformative quantum electronic technologies. The family of MnBi 2 T e4 (Bi 2 Te 3 )n materials is naturally relevant in this context due to their nontrivial band topology, tunable magnetism, and recently discovered extraordinary quantum transport behaviors. Despite numerous pioneering studies, to date, the local magnetic properties of MnBi 2 Te 4 (Bi 2 Te 3 )n remain an open question, hindering a comprehensive understanding of their fundamental material properties. Exploiting nitrogen-vacancy (NV) centers in diamond, we report nanoscale quantum imaging of magnetic phase transitions and spin fluctuations in exfoliated MnBi 2 Te 4 (Bi 2 Te 3 )n flakes, revealing the underlying spin transport physics and magnetic domains at the nanoscale. Furthermore, our results highlight the unique advantage of NV centers in exploring the magnetic properties of emergent quantum materials, opening new opportunities for investigating the interplay between topology and magnetism.

Antiferromagnetic materials↗
DOE OSTI2025

Topological excitonic insulator with tunable momentum order

Correlated topological materials often maintain a delicate balance among physical symmetries. Many topological orders are symmetry protected, whereas most correlated phenomena arise from spontaneous symmetry breaking. Cases where symmetry breaking induces a non-trivial topological phase are rare. Here we demonstrate the presence of two such phases in Ta 2 Pd 3 Te 5 , where Coulomb interactions form excitons that condense below 100 K, one with zero and the other with finite momentum. We observed a full spectral bulk gap, which stems from exciton condensation. This topological excitonic insulator state spontaneously breaks mirror symmetries but involves a weak structural coupling. Scanning tunnelling microscopy shows gapless boundary modes in the bulk insulating phase. Their magnetic field response, together with theoretical modelling, indicates a topological origin. These observations establish Ta 2 Pd 3 Te 5 as a topological excitonic insulator in a three-dimensional crystal. Finally, our results manifest a unique sequence of topological exciton condensations in a bulk crystal, offering exciting opportunities to study critical behaviour and excitations.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Type-II Dirac cones and electron-phonon interaction in monolayer biphenylene from first-principles calculations

In this work, we report a first-principles investigation of electronic structure, topological bands, and electron-phonon interactions in metallic biphenylene sheets. Biphenylene is a recently synthesized sp 2 -bonded carbon allotrope. We find coupling of electrons at the Fermi surface to very high frequency carbon-derived phonons, analogous to superconducting MgB 2 . This leads to low-temperature weak coupling superconductivity due to an unusual combination of exceptionally large logarithmically averaged phonon frequency ω log =1369 K and moderate electron-phonon coupling. The electronic structure shows a two-band Fermi surface dominated by C p z orbitals and a pair of type-II tilted Dirac cones along the Γ-Y line at the Brillouin zone boundary. Berry curvature and edge-state calculations show that monolayer biphenylene is a two-dimensional $\mathbb{Z}$ 2 topological material. Thus, monolayer biphenylene is predicted to be a topological superconductor based on C p orbitals and high-frequency phonons.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Topological Electronic Structure Evolution with Symmetry Breaking Spin Reorientation in (Fe 1–x Co x )Sn

Topological materials hosting kagome lattices have drawn considerable attention due to the interplay between topology, magnetism, and electronic correlations. The (Fe 1–x Co x )Sn system not only hosts a kagome lattice but has a tunable symmetry-breaking magnetic moment with temperature and doping. In this study, angle-resolved photoemission spectroscopy and first-principles calculations are used to investigate the interplay between the topological electronic structure and varying magnetic moment from the planar to axial antiferromagnetic phases. Here, evidence for a theoretically predicted gap at the Dirac point is revealed in the low-temperature axial phase, but no gap opening is observed across a temperature-dependent magnetic phase transition. However, topological surface bands are observed to shift in energy as the surface magnetic moment is reduced or becomes disordered over time during experimental measurements. The shifting surface bands may preclude the determination of a temperature-dependent bulk gap, but this highlights the intricate connections between magnetism and topology with a surface/bulk dichotomy that can affect material properties and their interrogation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Spinor $GW$ Bethe-Salpeter calculations in BerkeleyGW: Implementation, symmetries, benchmarking, and performance

Computing the GW quasiparticle band structure and Bethe-Salpeter equation (BSE) absorption spectra for materials with spin-orbit coupling have commonly been done by treating GW corrections and spin-orbit coupling (SOC) as separate perturbations to density-functional theory. However, accurate treatment of materials with strong spin-orbit coupling (such as many topological materials of recent interest, and thermoelectrics) often requires a nonperturbative approach using spinor wave functions in the Kohn-Sham equation and GW/BSE. Such calculations have only recently become available, in particular for the BSE. Here, we have implemented this approach in the plane-wave pseudopotential GW/BSE code BerkeleyGW, which is highly parallelized and widely used in the electronic-structure community. We present reference results for quasiparticle band structures and optical absorption spectra of solids with different strengths of spin-orbit coupling, including Si, Ge, GaAs, GaSb, CdSe, Au, and Bi 2 Se 3 . The calculated quasiparticle band gaps of these systems are found to agree with experiment to within a few tens of meV. SOC splittings are found to be generally in better agreement with experiment, including quasiparticle corrections to band energies. The absorption spectrum of GaAs is not significantly impacted by the inclusion of spin-orbit coupling due to its relatively small value (0.2 eV) in the Λ direction, while the absorption spectrum of GaSb calculated with the spinor GW/BSE captures the large spin-orbit splitting of peaks in the spectrum. For the prototypical topological insulator Bi 2 Se 3 , we find a drastic change in the low-energy band structure compared to that of DFT, with the spinorial treatment of the GW approximation correctly capturing the parabolic nature of the valence and conduction bands after including off-diagonal self-energy matrix elements. We present the detailed methodology, approach to spatial symmetries for spinors, comparison against other codes, and performance compared to spinless GW/BSE calculations and perturbative approaches to SOC. This work aims to spur further development of spinor GW/BSE methodology in excited-state research software and enables a more accurate and detailed exploration of electronic and optical properties of materials containing elements with large atomic numbers.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Topological band inversion in HgTe(001): Surface and bulk signatures from photoemission

HgTe is a versatile topological material and has enabled the realization of a variety of topological states, including two- and three-dimensional (3D) topological insulators and topological semimetals. Nevertheless, a quantitative understanding of its electronic structure remains challenging, in particular, due to coupling of the Te $5p$-derived valence electrons to Hg $5d$ core states at shallow binding energy. Here, we present a joint experimental and theoretical study of the electronic structure in strained HgTe(001) films in the 3D topological-insulator regime, based on angle-resolved photoelectron spectroscopy and density functional theory. The results establish detailed agreement in terms of: (i) electronic band dispersions and orbital symmetries, (ii) surface and bulk contributions to the electronic structure, and (iii) the importance of Hg $5d$ states in the valence-band formation. Supported by theory, our experiments directly image the paradigmatic band inversion in HgTe, underlying its nontrivial band topology.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Electronic structure of the Si-containing topological Dirac semimetal CaAl 2 Si 2

There has been an upsurge in the discovery of topological quantum materials, where various topological insulators and semimetals have been theoretically predicted and experimentally observed. However, very few of them contain silicon, the most widely used element in the electronics industry. Recently, ternary compound CaA l 2 S i 2 has been predicted to be a topological Dirac semimetal, hosting Lorentz-symmetry-violating quasiparticles with a strongly tilted conical band dispersion. In this work, by using high-resolution angle-resolved photoemission spectroscopy, we investigated the comprehensive electronic structure of CaA l 2 S i 2 . A pair of topological Dirac crossings is observed along the k z direction, in good agreement with the ab initio calculations, confirming the topological Dirac semimetal nature of the compound. Our study expands the topological material family on Si-containing compounds, which have great application potential in realizing low-cost, nontoxic electronic devices with topological quantum states.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Recent progress in MnBi2 n Te3 n +1 intrinsic magnetic topological insulators: crystal growth, magnetism and chemical disorder

ABSTRACT The search for magnetic topological materials has been at the forefront of condensed matter research for their potential to host exotic states such as axion insulators, magnetic Weyl semimetals, Chern insulators, etc. To date, the MnBi2nTe3n+1 family is the only group of materials showcasing van der Waals-layered structures, intrinsic magnetism and non-trivial band topology without trivial bands at the Fermi level. The interplay between magnetism and band topology in this family has led to the proposal of various topological phenomena, including the quantum anomalous Hall effect, quantum spin Hall effect and quantum magnetoelectric effect. Among these, the quantum anomalous Hall effect has been experimentally observed at record-high temperatures, highlighting the unprecedented potential of this family of materials in fundamental science and technological innovation. In this paper, we provide a comprehensive review of the research progress in this intrinsic magnetic topological insulator family, with a focus on single-crystal growth, characterization of chemical disorder, manipulation of magnetism through chemical substitution and external pressure, and important questions that remain to be conclusively answered.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Two-dimensional Dirac semimetal based on the alkaline earth metal CaP 3

Using an evolutionary algorithm in combination with first-principles density-functional theory calculations, we identify a two-dimensional (2D) CaP 3 monolayer as a new Dirac semimetal due to inversion and nonsymmorphic spatial symmetries of the structure. This new topological material, composed of light elements, exhibits high structural stability (higher than the phase known in the literature), which is confirmed by thermodynamic and kinetic stability analysis. Moreover, it satisfies the electron filling criteria, so that its Dirac state is located near the Fermi level. The existence of the Dirac state predicted by the theoretical symmetry analysis is also confirmed by first-principles electronic band structure calculations. We find that the energy position of the Dirac state can be tuned by strain, while the Dirac state is unstable against an external electric field since it breaks the spatial inversion symmetry. In conclusion, our findings should be instrumental in the development of 2D Dirac fermions based on light elements for their application in nanoelectronic devices and topological electronics.

2-dimensional systems↗
DOE OSTI2021

Interface-induced sign reversal of the anomalous Hall effect in magnetic topological insulator heterostructures

The Berry phase picture provides important insights into the electronic properties of condensed matter systems. The intrinsic anomalous Hall (AH) effect can be understood as the consequence of non-zero Berry curvature in momentum space. Here, we fabricate TI/magnetic TI heterostructures and find that the sign of the AH effect in the magnetic TI layer can be changed from being positive to negative with increasing the thickness of the top TI layer. Our first-principles calculations show that the built-in electric fields at the TI/magnetic TI interface influence the band structure of the magnetic TI layer, and thus lead to a reconstruction of the Berry curvature in the heterostructure samples. Based on the interface-induced AH effect with a negative sign in TI/V-doped TI bilayer structures, we create an artificial “topological Hall effect”-like feature in the Hall trace of the V-doped TI/TI/Cr-doped TI sandwich heterostructures. Our study provides a new route to create the Berry curvature change in magnetic topological materials that may lead to potential technological applications.

36 MATERIALS SCIENCE↗
DOE OSTI2020

$\mathcal{PT}$-Symmetric Topological Edge-Gain Effect

In this work, we demonstrate a non-Hermitian topological effect that is characterized by having complex eigenvalues only in the edge states of a topological material, despite the fact that the material is completely uniform. Such an effect can be constructed in any topological structure formed by two gapped subsystems, e.g., a quantum spin-Hall system, with a suitable non-Hermitian coupling between the spins. The resulting complex-eigenvalued edge state is robust against defects due to the topological protection. In photonics, such an effect can be used for the implementation of topological lasers, in which a uniform pumping provides gain only in the edge lasing state. Furthermore, such a topological lasing model is reciprocal and is thus compatible with standard photonic platforms.

42 ENGINEERING↗
DOE OSTI2020

Quantized thermoelectric Hall effect induces giant power factor in a topological semimetal

Abstract Thermoelectrics are promising by directly generating electricity from waste heat. However, (sub-)room-temperature thermoelectrics have been a long-standing challenge due to vanishing electronic entropy at low temperatures. Topological materials offer a new avenue for energy harvesting applications. Recent theories predicted that topological semimetals at the quantum limit can lead to a large, non-saturating thermopower and a quantized thermoelectric Hall conductivity approaching a universal value. Here, we experimentally demonstrate the non-saturating thermopower and quantized thermoelectric Hall effect in the topological Weyl semimetal (WSM) tantalum phosphide (TaP). An ultrahigh longitudinal thermopower $$S_{xx} \sim 1.1 \times 10^3 \, \mu \, {\mathrm{V}} \, {\mathrm{K}}^{ - 1}$$ S x x ~ 1.1 × 1 0 3 μ V K − 1 and giant power factor $$\sim 525 \, \mu \, {\mathrm{W}} \, {\mathrm{cm}}^{ - 1} \, {\mathrm{K}}^{ - 2}$$ ~ 525 μ W cm − 1 K − 2 are observed at ~40 K, which is largely attributed to the quantized thermoelectric Hall effect. Our work highlights the unique quantized thermoelectric Hall effect realized in a WSM toward low-temperature energy harvesting applications.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
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 WTe2, the unconventional superconductor Sr2RuO4, Fe-based superconductors, and topological materials.

FOS: Physical sciences↗
DOE OSTI2024

Edge supercurrent reveals competition between condensates in a Weyl superconductor

In topological materials, the edge states are readily distinguished from the bulk states. The situation where a topological semimetal becomes superconducting so that Cooper pairs occupy both the bulk and the edge states is not well understood. In particular, we do not know if we can force their pairing symmetries to be different. Here we show that, when supercurrent is injected into the superconducting Weyl semimetal MoTe 2 from Nb contacts, the invasive s-wave pairing potential from Nb is incompatible with the intrinsic Cooper pair condensate in MoTe 2 . This incompatibility leads to strong stochasticity in the switching current and an unusual anti-hysteretic behaviour in the current–voltage loops. There is also an asymmetry in the edge oscillations where, as the magnetic field crosses zero, the phase noise switches from one with a noisy spectrum to one that is noise free. Furthermore, using the noise spectrum as a guide, we track the anomalous features to field-induced switching of the device gap function between s-wave symmetry and the unconventional symmetry intrinsic to MoTe 2 . We infer that the behaviour of the gap function along the edges is different from that in the bulk.

Superconducting properties and materials↗
DOE OSTI2024

High-entropy engineering of the crystal and electronic structures in a Dirac material

Dirac and Weyl semimetals are a central topic of contemporary condensed matter physics, and the discovery of new compounds with Dirac/Weyl electronic states is crucial to the advancement of topological materials and quantum technologies. Here we show a widely applicable strategy that uses high configuration entropy to engineer relativistic electronic states. We take the A MnSb 2 ( A = Ba, Sr, Ca, Eu, and Yb) Dirac material family as an example and demonstrate that mixing of Ba, Sr, Ca, Eu and Yb at the A site generates the compound (Ba 0.38 Sr 0.14 Ca 0.16 Eu 0.16 Yb 0.16 )MnSb 2 (denoted as A 5 MnSb 2 ), giving access to a polar structure with a space group that is not present in any of the parent compounds. A 5 MnSb 2 is an entropy-stabilized phase that preserves its linear band dispersion despite considerable lattice disorder. Although both A 5 MnSb 2 and A MnSb 2 have quasi-two-dimensional crystal structures, the two-dimensional Dirac states in the pristine A MnSb 2 evolve into a highly anisotropic quasi-three-dimensional Dirac state triggered by local structure distortions in the high-entropy phase, which is revealed by Shubnikov–de Haas oscillations measurements.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Computers in neutron science

Abstract Neutron scattering provides a sensitive probe for materials structure and dynamics and has had a profound impact on research ranging from quantum topological materials to archaeology to aerospace alloys. These experiments are incredibly data-rich and often challenging to interpret. Computational studies have been integral in the growing success of neutron science. From data collection and reduction to analysis and interpretation, computers are used at every stage of modern neutron experiments. State-of-the-art software allows for a deeper understanding of these powerful unique experiments. This themed issue, guest-edited by Dr. Jeff Armstrong, Dr. Keith T Butler, and Dr. Matthew R Ryder, brings together a collection of research highlighting the state-of-the-art in the application of computers in neutron science.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗