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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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DOE OSTI2021

The Zintl phases A In 2 As 2 (A = Ca, Sr, Ba): new topological insulators and thermoelectric material candidates

Recently, there has been a lot of interest in topological insulators (TIs), being electronic materials, which are insulating in their bulk but with the gapless exotic metallic state on their surface. The surface states observed in such materials behave as a perfect conductor thereby making them more suited for several cutting-edge technological applications such as spintronic devices. Here, we report the synthesis and structural characterization of the Zintl phases AIn 2 As 2 (A = Ca, Sr, Ba), which could become a new class of TIs. Crystal structure elucidation by single-crystal X-ray diffraction reveals that CaIn 2 As 2 and SrIn 2 As 2 are isostructural and crystallize in the EuIn 2 P 2 structure type (space group P6 3 /mmc, no. 194, Z = 2) with unit cell parameters a = 4.1482(6) Å, c = 17.726(4) Å; and a = 4.2222(6) Å, c = 18.110(3) Å, respectively. Their hexagonal structure is made up of alternating [In 2 As 2 ] 2– layers separated by slabs of A 2+ cations. BaIn 2 As 2 on the other hand crystallizes in the monoclinic EuGa 2 P 2 structure type (space group P2/m, no. 10, Z = 4) with unit cell parameters a = 10.2746(11) Å, b = 4.3005(5) Å, c = 13.3317(14) Å and β = 95.569(2)°. This structure is also layered, and it is made up of different type of polyanionic [In 2 As 2 ] 2– units and Ba 2+ cations. The valence electron count for all three compounds adheres to the Zintl-Klemm formalism, and all elements achieve closed-shell electronic configurations. Bulk electronic structure calculations indicate the opening of a bandgap E g ~ 0.03 eV (CaIn 2 As 2 and Sr 2 In 2 As 2 ), and E g ~0.21 eV (BaIn 2 As 2 ) in the absence of strain and spin–orbit coupling (SOC). Furthermore, these results argue in favor of the realization of a nontrivial topological insulator state under the influence of tensile strain and SOC. Preliminary transport properties on BaIn 2 As 2 are suggestive of a degenerate p-type semiconductor—a behavior which is sought after in thermoelectric (TE) materials. Since both TIs and excellent TE materials are known to favor the same material properties such as narrow bandgap, heavy elements, and strong SOC, these three Zintl phases are also projected as candidates TE materials.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Twisted bilayer graphene: topological pumping and switching of topology by current [Slides]

The presentation was prepared for a BLABS seminar and includes various graphical images. The summary given highlighted: Topological pumping can be triggered by interlayer sliding in TBG due to the nontrivial topology associated with the synthetic dimension; Time-reversal symmetry of TBG can be spontaneously broken by Coulomb interaction, that results in the valley-polarized QAH state at 3/4 filling; A large enough current can pump electrons from the valence band to conductance band, that redistributes the electron occupation; and, the redistribution of electron occupation combined with the Coulomb interaction can switch the valley polarization and topology.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Topological Hall Effect in a Topological Insulator Interfaced with a Magnetic Insulator

A topological insulator (TI) interfaced with a magnetic insulator (MI) may host an anomalous Hall effect (AHE), a quantum AHE, and a topological Hall effect (THE). Recent studies, however, suggest that coexisting magnetic phases in TI/MI heterostructures may result in an AHE-associated response that resembles a THE but in fact is not. Here, we report a genuine THE in a TI/MI structure that has only one magnetic phase. The structure shows a THE in the temperature range of T = 2–3 K and an AHE at T = 80–300 K. Over T = 3–80 K, the two effects coexist but show opposite temperature dependencies. Control measurements, calculations, and simulations together suggest that the observed THE originates from skyrmions, rather than the coexistence of two AHE responses. The skyrmions are formed due to a Dzyaloshinskii–Moriya interaction (DMI) at the interface; the DMI strength estimated is substantially higher than that in heavy metal-based systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Chiral-Bubble-Induced Topological Hall Effect in Ferromagnetic Topological Insulator Heterostructures

In this letter, we report compelling evidence of emergent topological Hall effect (THE) from chiral bubbles in a two-dimensional uniaxial ferromagnet, V-doped Sb 2 Te 3 heterostructure. The sign of THE signal is determined by the net curvature of domain walls in different domain configuration, and the strength of THE signal is correlated with the density of nucleation or pinned bubble domains. The experimental results are in good agreement with the integrated linear transport and Monte Carlo simulations, corroborating the emergent gauge field at chiral magnetic bubbles. Lastly, our findings not only reveal a general mechanism of THE in two-dimensional ferromagnets, but also pave the way for the creation and manipulation of topological spin textures for spintronic applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Topological Crystalline Insulator Candidate ErAsS with Hourglass Fermion and Magnetic-Tuned Topological Phase Transition

Topological crystalline insulators (TCIs) with hourglass fermion surface state have attracted a lot of attention and are further enriched by crystalline symmetries and magnetic order. Here, the emergence of hourglass fermion surface state and exotic phases in the newly discovered, air-stable ErAsS single crystals are shown. In the paramagnetic phase, ErAsS is expected to be a TCI with hourglass fermion surface state protected by the nonsymmorphic symmetry. Dirac-cone-like bands and nearly linear dispersions in large energy range are experimentally observed, consistent well with theoretical calculations. Below T N ≈ 3.27 K, ErAsS enters a collinear antiferromagnetic state, which is a trivial insulator breaking the time-reversal symmetry. An intermediate incommensurate magnetic state appears in a narrow temperature range (3.27–3.65 K), exhibiting an abrupt change in magnetic coupling. Overall, the results reveal that ErAsS is an experimentally available TCI candidate and provide a unique platform to understand the formation of hourglass fermion surface state and explore magnetic-tuned topological phase transitions.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Concurrence of quantum anomalous Hall and topological Hall effects in magnetic topological insulator sandwich heterostructures

The quantum anomalous Hall (QAH) effect is a consequence of non-zero Berry curvature in momentum space. The QAH insulator harbours dissipation-free chiral edge states in the absence of an external magnetic field. Yet, the topological Hall (TH) effect, a hallmark of chiral spin textures, is a consequence of real-space Berry curvature. Herein, by inserting a topological insulator (TI) layer between two magnetic TI layers, we realized the concurrence of the TH effect and the QAH effect through electric-field gating. The TH effect is probed by bulk carriers, whereas the QAH effect is characterized by chiral edge states. The appearance of the TH effect in the QAH insulating regime is a consequence of chiral magnetic domain walls that result from the gate-induced Dzyaloshinskii–Moriya interaction and occurs during the magnetization reversal process in the magnetic TI sandwich samples. The coexistence of chiral edge states and chiral spin textures provides a platform for proof-of-concept dis- sipationless spin-textured spintronic applications.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Shot noise and differential conductance as signatures of putative topological superconductivity in FeSe 0.45 ⁢Te 0.55

We present a theory for the differential shot noise, dS/dV, as measured via shot-noise scanning tunneling spectroscopy, and the differential conductance, dI/dV, for tunneling into Majorana zero modes (MZMs) in the putative topological superconductor FeSe 0.45 Te 0.55 . We demonstrate that for tunneling into chiral Majorana edge modes near domain walls, as well as MZMs localized in vortex cores and at the end of defect lines, dS/dV vanishes whenever dI/dV reaches a quantized value proportional to the quantum of conductance. Furthermore, these results are independent of the particular orbital tunneling path, thus establishing a vanishing dS/dV concomitant with a quantized dI/dV, as universal signatures for Majorana modes in two-dimensional topological superconductors, irrespective of the material’s specific complex electronic band structure.

Iron-based superconductors↗
DOE OSTI2023

Possible topological superconductivity in the topological crystalline insulator $\mathrm{(Pb_{1-x} Sn_x)_{1-y}In_yTe}$

Superconductivity in topological insulators is expected to show very unconventional features such as a $p+ip$ order parameter, Majorana fermions, etc. However, intrinsic superconductivity has been observed in a very limited number of materials in which the pairing symmetry is still a matter of debate. Here, we study the topological crystalline insulator (TCI) $\mathrm{(Pb_{1-x} Sn_x)_{1-y}In_yTe}$, for which a peculiar insulator to superconductor transition was previously reported near the gap inversion transition, where the system is nearly a three-dimensional Dirac semimetal. Both the existence of superconductivity near the three-dimensional Dirac semimetal and the occurrence of an insulator to superconductor transition in an isotropic material are highly unusual. We suggest that the observed phenomena are related to the intrinsic instability of a three-dimensional Dirac semimetal state in $\mathrm{(Pb_{1-x} Sn_x)_{1-y}In_yTe}$ and “flattening” of the bulk valence and conduction bands as they acquire a Mexican-hat-like dispersion on the inverted side of the phase diagram. Importantly, this favors the pairing instability if the chemical potential is pinned to these flat regions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Prediction of intrinsic topological superconductivity in Mn-doped GeTe monolayer from first-principles

The recent discovery of topological superconductors (TSCs) has sparked enormous interest. The realization of TSC requires a delicate tuning of multiple microscopic parameters, which remains a great challenge. Here, we develop a first-principles approach to quantify realistic conditions of TSC by solving self-consistently Bogoliubov-de Gennes equation based on a Wannier function construction of band structure, in presence of Rashba spin-orbit coupling, Zeeman splitting and electron-phonon coupling. We further demonstrate the power of this method by predicting the Mn-doped GeTe (Ge 1- x Mn x Te) monolayer—a well-known dilute magnetic semiconductor showing superconductivity under hole doping—to be a Class D TSC with Chern number of -1 and chiral Majorana edge modes. By constructing a first-principles phase diagram in the parameter space of temperature and Mn concentration, we propose the TSC phase can be induced at a lower-limit transition temperature of ~40 mK and the Mn concentration of x ~0.015%. Our approach can be generally applied to TSCs with a phonon-mediated pairing, providing useful guidance for future experiments.

Chemistry↗
DOE OSTI2020

Topological nonmagnetic impurity states in topological Kondo insulators

We examine here the presence of nonmagnetic impurities in a hybridization gap model of a Kondo insulator which has band inversion. The model has been used to predict that SmB 6 is a topological insulator. We show that there are two types of nonmagnetic impurity states in a Kondo insulator. The type of states can be categorized as deep impurity states, similar to the impurity states in an ordinary metal, and impurity states which have energies within the hybridization gap. Unlike the deep impurity states which only form if the impurity potential exceeds a critical value of the order of the conduction bandwidth, the in-gap impurity states form for exceptionally small values of the impurity potential comparable to the hybridization gap. This finding may explain why Kondo insulators are found to be exceptionally sensitive to impurities. We demonstrate that these in-gap states are caused by band inversion and have properties similar to those expected for impurities in a topological insulator.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Investigation of topologically trivial and non-trivial spin textures and their relationships with the topological Hall effect

This proposal has two main goals: (1) to investigate ways to create a variety of spin textures, both topologically trivial and non-trivial, and (2) to establish the relationships between the created spin textures and the topological Hall effect (THE) signal. The approach is achieved by utilizing the van der Waals (vdW) two-dimensional (2D) magnetic materials, such as CrX 3 (X=I, Br, and Cl) and Fe 3 GeTe 2 , transferred onto various substrates with different interactions to create a wide range of spin textures; and utilize Spin helical system, such as Eu metal, and the impact of the thickness.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Nodeless Superconducting Gap in the Candidate Topological Superconductor Sn{sub 1-x}In{sub x}Te for x=0.7.

High-pressure synthesis techniques have allowed for the growth of Sn1-xInxTe samples beyond the ambient In-saturation limit of x = 0.5 (T-c similar to 4.5 K). In this study we present measurements of the temperature dependence of the London penetration depth Delta lambda(T) in this superconducting doped topological insulator for x = 0.7, where T-c(,onset) approximate to 5 K. The results indicate fully gapped BCS-like behavior, ruling out odd-parity A(2u), pairing; however, odd-parity A(1u) in pairing is still possible. Critical field values measured below 1 K and other superconducting parameters are also presented.

Smylie, M. P.↗