We present an optimal field-free protocol for current-induced switching of a perpendicularly magnetized ferromagnetic insulator nanoelement on the surface of a topological insulator. The time dependence of in-plane components of the surface current, which drives the magnetization reversal via the Dirac spin-orbit torque with minimal Joule heating, is derived analytically as a function of the switching time and material properties. Our analysis identifies that energy-efficient switching is achieved for vanishing damping-like torque. The optimal reversal time that balances switching speed and energy efficiency is determined. When we compare topological insulators to heavy-metal systems, we find similar switching costs for the optimal ratio between the spin-orbit torque coefficients. However, topological insulators offer the advantage of tunable material properties. Finally, we propose a robust and efficient simplified switching protocol using a down-chirped rotating current pulse, tailored to realistic ferromagnetic/topological insulator systems.

Understanding the nature of surface states and their exchange gaps in magnetic topological insulator MnBi₂Te₄ (MBT) thin films is crucial for achieving robust topological Chern and axion insulating phases where the quantum anomalous Hall effect and topological magneto-electric effect can be realized. Here we focus on some rather unexplored features of possible surface reconstructions of interstitial-2H and peripheral-2H types, which are likely to occur in experiments. Using first-principles calculations together with molecular dynamics simulations accelerated by a machine learning force field, we demonstrate that interstitial-2H and peripheral-2H type atomic reconstructions play a crucial role in modifying the exchange gap and surface characteristics of MBT thin films, alongside previously reported factors such as surface magnetism, stacking configurations, and native defects. Moreover, these surface reconstructions have important implications for the topological indices and the nature of quasi-one-dimensional side-wall edge states dominating quantum transport. Specifically, the calculation of the energy landscape and barriers for the proposed surface reconstructions indicates that the interstitial-2H reconstruction is thermodynamically more stable than the peripheral-2H reconstruction. The latter case is also hypothesized as providing a plausible explanation for the Rashba surface states observed in angle-resolved photoemission spectroscopy measurements. Our analysis provides a theoretical framework to elucidate the nature and effect of reconstructions in MnBi₂Te₄ thin films, with predictions for the experimental realization of different topological phases.

The topological magnetoelectric effect (TME) is a defining property of three-dimensional Z 2 topological insulators that was predicted on theoretical grounds more than a decade ago, but has still not been directly measured. In this Letter we propose a strategy for direct measurement of the TME and discuss the precision of the effect in real devices with charge and spin disorder.

Quantum anomalous Hall insulators are topologically characterized by non-zero integer Chern numbers, the sign of which depends on the direction of the exchange field that breaks time-reversal symmetry. This feature allows the manipulation of the conducting chiral edge states present at the interface of two magnetic domains with opposite magnetization and opposite Chern numbers. Motivated by this broad understanding, the present study investigates the quantum transport properties of a magnetized Bi2Se3 topological insulator nanoribbon with a domain wall (DW) oriented either parallel or perpendicular to the transport direction. Employing an atomistic tight-binding model and a non-equilibrium Green's function formalism, we calculate the quantum conductance and explore the nature of the edge states. We elucidate the conditions leading to exact conductance quantization and identify the origin of deviations from this behavior. Our analysis shows that although the conductance is quantized in the presence of the horizontal DW, the quantization is absent in the perpendicular DW case. Furthermore, the investigation of the spin character of the edge modes confirms that the conductance in the horizontal DW configuration is spin polarized. This finding underscores the potential of our system as a simple three dimensional spin-filter device.

Enabling highly efficient photocatalytic hydrogen production from solar-driven water splitting is of immense potential and environmental significance. However, the crucial issue of the low utilization efficiency of photogenerated charges in most photocatalysts, such as polymeric graphitic carbon nitride, g-C₃N₄ (CN), hampers the overall photocatalytic activity and hinders practical applications. To surmount this parasitic phenomenon, we develop a heterojunction-based strategy that improves the charge separation efficiency in CN. The heterostructure is constructed between thermally exfoliated CN and liquid phase exfoliated Bi₂O₂Se (BOS) via a solution-phase, electrostatically driven self-assembly process. The properly aligned band positions between the two components create a built-in electric field, which endows the composite with an enhanced charge separation efficiency. The optimized Pt-deposited heterostructure photocatalyst exhibits a hydrogen production rate of 6481 μmol h⁻¹ g⁻¹, and an apparent quantum efficiency of 11.65% at 420 nm, compared to those of Pt-deposited ECN (4595 μmol h⁻¹ g⁻¹, 6.64 %). We validate the efficient charge separation effect and the prolonged lifetime of photogenerated carriers in the heterostructure using a series of comprehensive characterizations across multiple timescales, thus, elucidating the origin of the observed photocatalytic activity. This demonstration offers valuable insights into improving the utilization efficiency of photogenerated charges for photocatalysis by heterostructure engineering with materials of distinct electronic configurations.

Frustrated triangular molecular magnets (MMs) with antiferromagnetic ground states (GSs) are an important class of magnetic systems with potential applications in quantum information processing. The twofold degenerate GS of these molecules, characterized by spin chirality, can be utilized to encode qubits for quantum computing. Furthermore, because of the lack of inversion symmetry in these molecules, an electric field couples directly states of opposite chirality, allowing a very efficient and fast control of the qubits. In this paper we present a theoretical method to calculate the spin-electric coupling for triangular MMs with effective local spins s larger than 1/2, which is amenable to a first-principles implementation based on density functional theory (DFT). In contrast to MMs where the net magnetization at the magnetic atoms is mu(B)/2 (mu(B) is the Bohr magneton), the DFT treatment of frustrated triangular MMs with larger local magnetizations requires a fully noncollinear approach, which we have implemented in the NRLMOL DFT code. As an example, we have used these methods to evaluate the spin-electric coupling for a spin s = 5/2 {Fe-3} triangular MM, where this effect has been observed experimentally for the first time quite recently. Our theoretical and computational methods will help elucidate and further guide ongoing experimental work in the field of quantum molecular spintronics.

We report on the experimental realization of Pb_1-xSn_x Te pentagonal nanowires (NWs) with [110] orientation using molecular beam epitaxy techniques. Using first-principles calculations, we investigate the structural stability of NWs of SnTe and PbTe in three different structural phases: cubic, pentagonal with [001] orientation and pentagonal with [110] orientation. Within a semiclassical approach, we show that the interplay between ionic and covalent bonds favors the formation of pentagonal NWs. Additionally, we find that this pentagonal structure is more likely to occur in tellurides than in selenides. The disclination and twin boundary cause the electronic states originating from the NW core region to generate a conducting band connecting the valence and conduction bands, creating a symmetry-enforced metallic phase. The metallic core band has opposite slopes in the cases of Sn and Te twin boundaries, while the bands from the shell are insulating. We finally study the electronic and topological properties of pentagonal NWs unveiling their potential as a new platform for higher-order topology and fractional charge. These pentagonal NWs represent a unique case of intrinsic core-shell one-dimensional nanostructures with distinct structural, electronic and topological properties between the core and the shell region. (a) Scanning transmission electron microscopy image of a pentagonal nanowire; the inset shows the disclination and core chain (CC). The red bands from the core connect the valence and conduction bands for (b) cation and (c) anion twin-boundaries.

Two-dimensional (2D) transition metal dichalcogenide (TMD) layers are highly promising as field-effect transistor (FET) channels in the atomic-scale limit. However, accomplishing this superiority in scaled-up FETs remains challenging due to their van der Waals (vdW) bonding nature with respect to conventional metal electrodes. Herein, we report a scalable approach to fabricate centimeter-scale all-2D FET arrays of platinum diselenide (PtSe2) with in-plane platinum ditelluride (PtTe2) edge contacts, mitigating the aforementioned challenges. We realized a reversible transition between semiconducting PtSe2 and metallic PtTe2 via a low-temperature anion exchange reaction compatible with the back-end-of-line (BEOL) processes. All-2D PtSe2 FETs seamlessly edge-contacted with transited metallic PtTe2 exhibited significant performance improvements compared to those with surface-contacted gold electrodes, e.g., an increase of carrier mobility and on/off ratio by over an order of magnitude, achieving a maximum hole mobility of similar to 50.30 cm(2) V-1 s(-1) at room temperature. This study opens up new opportunities toward atomically thin 2D-TMD-based circuitries with extraordinary functionalities.

Frustrated triangular molecular magnets are a very important class of magnetic molecules since the absence of inversion symmetry allows an external electric field to couple directly with the spin chirality that characterizes their ground state. The spin-electric coupling in these molecular magnets leads to an efficient and fast method of manipulating spin states, making them an exciting candidate for quantum information processing. The efficiency of the spin-electric coupling depends on the spin-induced electric-dipole moment of the frustrated spin configurations contributing to the chiral ground state. In this paper, we report on first-principles calculations of spin-electric coupling in a {V3} triangular magnetic molecule. We have explicitly calculated the spin-induced charge redistribution within the magnetic centers that is responsible for the spin-electric coupling. Furthermore, we have generalized the method of calculating the strength of the spin-electric coupling to calculate any triangular spin-1/2 molecule with C3 symmetry and have applied it to calculate the coupling strength in {V15} molecular magnets.

We study theoretically the interplay between magnetism and topology in three-dimensional HgTe/MnTe superlattices stacked along the (001) axis. Our results show the evolution of the magnetic topological phases with respect to the magnetic configurations. An axion insulator phase is observed for the antiferromagnetic order with the out-of-plane Néel vector direction below a critical thickness of MnTe, which is the ground state among all magnetic configurations. Defining T as the time-reversal symmetry, this axion insulator phase is protected by a magnetic twofold rotational symmetry C2⋅T. We find that the axion insulator phase evolves into a trivial insulator as we increase the number of the magnetic MnTe layers, and we present an estimate of the critical thickness of the MnTe film above which the axion insulator phase is absent. By switching the Néel vector direction into the ab plane, the system realizes different antiferromagnetic topological insulators depending on the thickness of MnTe. These phases feature gapless surface Dirac cones shifted away from high-symmetry points on surfaces perpendicular to the Néel vector direction of the magnetic layers. In the presence of ferromagnetism, the system realizes a magnetic Weyl semimetal and a ferromagnetic semimetal for out-of-plane and in-plane magnetization directions, respectively. We observe large anomalous Hall conductivity in the presence of ferromagnetism in the three-dimensional superlattice.