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Understanding the electronic transport properties of low-dimensional devices has increased dramatically in recent decades, especially for those with a promising future for application in nanotechnology. Among these nanoscopic systems are molecular systems, particularly organic molecules such as catechol, representing the small piece of a potential conductor assembled through larger biomolecules and inserted between two or more metal contacts. In this work, we present a theoretical description of the electronic transport of catechol, based on its π -conjugated aromatic system, under an external magnetic field stimulus, which is transverse to the alignment of the molecule. Thus, we analyze catechol's spintronic properties through the magnetoresistance generated by this field. We model the molecule using a tight-binding Hamiltonian and Green's functions; the transmission probability is calculated by means of the Fisher-Lee relation, and the characteristic current–voltage, spin polarization, and magnetoresistance curves based on Landauer's approach for two linking models of catechol to the metallic contacts. The results suggest a strong dependence on the spin direction of the charge carriers and the Zeeman energy (E z) on the Fermi level, generating a switch-like mechanism going from conducting to semiconducting material. This behavior opens a potential application of these catechol-based systems in future spintronic devices. [ABSTRACT FROM AUTHOR]

We theoretically study the magnetic phase transition of condensed exciton-polariton microcavities in an applied magnetic field. When the magnetic field is strong, all polariton spins are polarized parallel to the magnetic field as usual. On the contrary, in the weak magnetic-field region, the polariton polarization degree is negative, namely, anti-parallel to the magnetic field. For a strong magnetic field, the magnetic phase of the polaritons arises and leads to a paramagnetic, while around a weak magnetic field, with zero exciton–photon detunings, and weak Rabi splitting the spin polarization of the polaritons leads to a diamagnetic. Thus, magneto-polariton phase transition polarization originates from the competition between the polariton Zeeman effect and polariton–polariton interactions. Moreover, the polariton polarization strongly depends on the exciton–photon detuning and Rabi splitting and has a large negative value as they are both small. At last, we compare our theoretical results with the experiments and find they match each other very well. [ABSTRACT FROM AUTHOR]

Chiral molecules can exhibit strong spin–orbit coupling, which can result in a large spin polarization. This is due to the fact that the energy levels of the electrons in a chiral molecule are strongly influenced by the chiral structure of the molecule, which can result in the separation of the energy levels for electrons with different spin orientations. We report a controlled spin-selective transmission of electrons through 20 base-paired poly-cytosine molecules functionalized with MoS2 flakes on ITO glass via the quantum mechanical tunneling effect. A reversion in spin polarization was observed after the silver ions interact with poly-cytosine due to the strong coordination of Ag(I) with cytosine–cytosine (C–C) mismatches, indicating the formation of duplex structural motifs, as confirmed by the circular dichroism spectroscopy at room temperature. Manipulating the spin of an electron through such a small molecule merely controlled by special cations could pave the way for major advances in spin-independent charge transport, advanced bioanalytical system design, and related applications. [ABSTRACT FROM AUTHOR]

Chiral molecules can exhibit strong spin–orbit coupling, which can result in a large spin polarization. This is due to the fact that the energy levels of the electrons in a chiral molecule are strongly influenced by the chiral structure of the molecule, which can result in the separation of the energy levels for electrons with different spin orientations. We report a controlled spin-selective transmission of electrons through 20 base-paired poly-cytosine molecules functionalized with MoS2 flakes on ITO glass via the quantum mechanical tunneling effect. A reversion in spin polarization was observed after the silver ions interact with poly-cytosine due to the strong coordination of Ag(I) with cytosine–cytosine (C–C) mismatches, indicating the formation of duplex structural motifs, as confirmed by the circular dichroism spectroscopy at room temperature. Manipulating the spin of an electron through such a small molecule merely controlled by special cations could pave the way for major advances in spin-independent charge transport, advanced bioanalytical system design, and related applications. [ABSTRACT FROM AUTHOR]

In connection to the chiral-induced spin selectivity effect, we theoretically analyze the electronic and spin states of edges of a finite p-orbital helical atomic chain with the intra-atomic spin–orbit interaction. This model can host the spin-filtering state in which two up-spins propagate in one direction and two down-spins propagate in the opposite direction without breaking the time-reversal symmetry (TRS). The enhancement of charge modulations concentrated at the edges due to the evanescent states is induced, although the spin density is absent because of the TRS. A Zeeman field at an edge of the atomic chain, which breaks the TRS, yields a finite spin polarization, whose direction depends on the chirality of the molecule. The chirality change induces a reasonable amount of the energy difference, which may provide an insight into the enantioselective adsorption of chiral molecules on the ferromagnetic surface. [ABSTRACT FROM AUTHOR]

The article discusses the chiral induced spin selectivity effect (CISS), which is the finding that the motion of an electron within or through chiral systems depends on the spin of that electron. The article explains that while the effect has been observed experimentally, developing a quantitative theoretical description has been challenging. The article also highlights the different types of experimental measurements that have been used to study CISS, including measurements of spin-dependent transmission, tunneling currents, magnetization, and magnetic domains. The article concludes by discussing the potential applications of CISS in spintronics, electrochemistry, and biology, and expresses optimism that further research will reveal the mechanism behind the CISS effect. [Extracted from the article]

Enantio-discrimination and spin-dependent electrochemistry (SDE), as a manifestation of the chirality-induced spin selectivity (CISS) effect, are important phenomena that can be probed by "chiral" electrochemistry. Here, we prepared chiralized surfaces of gold and nickel, to serve as working electrodes, through effective chemisorption of enantiopure dimethyl-bis(ethylenedithio)-tetrathiafulvalene (DM-BEDT-TTF) 1, tetramethyl-bis(ethylenedithio)-tetrathiafulvalene (TM-BEDT-TTF) 2, and their capped silver nanoparticle (AgNPs) aggregate by simple incubation of the metallic substrates. The effective chemisorption was checked by means of ultrahigh vacuum x-ray photoelectron spectroscopy (XPS) and by electro-desorption experiments, i.e., cyclic voltammetry (CV) scans showing a first electro-desorption peak at about −1.0 V. The Au|1 and Au|2 chiral electrodes were successfully used in CV experiments exploiting chiral redox probes. Finally, the hybrid interfaces Ni|enantiopure 1 or 2|AgNPs served as working electrodes in SDE experiments. In particular, the hybrid chiral interfaces Ni|(R)-2|AgNPs and Ni|(S)-2|AgNPs exhibited a significant spin-filtering ability, as a manifestation of the CISS effect, with average spin polarization values of 15%. [ABSTRACT FROM AUTHOR]

In this paper, we investigated the spin transport properties of binuclear manganese phthalocyanine (M n 2 P c 2) spintronic devices sandwiched between two nickel electrodes using the non-equilibrium Green's function method in combination with density functional theory. Based on the calculation results, the M n 2 P c 2 device exhibited excellent spin-filtering capabilities, demonstrating an exceptionally high spin filter efficiency (SFE). Irrespective of the parallel or antiparallel orientation of magnetization in the electrodes, we observed that when both manganese atoms were in a spin-up state, the SFE of spin-resolved currents under finite bias and the thermoelectric currents induced by temperature gradients at fixed temperatures were both close to 100%. The large spin Seebeck polarization of the M n 2 P c 2 device was also obtained at low reference temperatures. This study explores the potential for developing multifunctional spintronic single-molecule devices using Ni − M n 2 P c 2. [ABSTRACT FROM AUTHOR]

We report on a strategy to indirectly read out the spectrum of an electronic spin via polarization transfer to nuclear spins in its local environment. The nuclear spins are far more abundant and have longer lifetimes, allowing for repeated polarization accumulation in them. Subsequent nuclear interrogation can reveal information about the electronic spectral density of states. We experimentally demonstrate the method by reading out the ESR spectrum of nitrogen vacancy center electrons in diamond via readout of lattice 13C nuclei. Spin-lock control on the 13C nuclei yields a significantly enhanced signal-to-noise ratio for the nuclear readout. Spectrally mapped readout presents operational advantages in being background-free and immune to crystal orientation and optical scattering. We harness these advantages to demonstrate applications in underwater magnetometry. The physical basis for the "one-to-many" spectral map is itself intriguing. To uncover its origin, we develop a theoretical model that maps the system dynamics, involving traversal of a cascaded structure of Landau–Zener anti-crossings, to the operation of a tilted "Galton board." This work points to new opportunities for "ESR-via-NMR" in dilute electronic systems and in hybrid electron–nuclear quantum memories and sensors. [ABSTRACT FROM AUTHOR]

Chiral molecules can act as spin filters, preferentially transmitting electrons with spins polarized along their direction of travel, an effect known as chirality-induced spin selectivity (CISS). In a typical experiment, injected electrons tunnel coherently through a layer of chiral material and emerge spin-polarized. It is also possible that spin polarization arises in radical pairs formed photochemically when electrons hop incoherently between donor and acceptor sites. Here we aim to identify the magnetic properties that would optimise the visibility of CISS polarization in time-resolved electron paramagnetic resonance (EPR) spectra of transient radical pairs without the need to orient or align their precursors. By simulating spectra of actual and model systems, we find that CISS contributions to the polarization should be most obvious when at least one of the radicals has small g-anisotropy and an inhomogeneous linewidth larger than the dipolar coupling of the two radicals. Under these conditions there is extensive cancellation of absorptive and emissive enhancements making the spectrum sensitive to small changes in the individual EPR line intensities. Although these cancellation effects are more pronounced at lower spectrometer frequencies, the spectral changes are easier to appreciate with the enhanced resolution afforded by high-frequency EPR. Consideration of published spectra of light-induced radical pairs in photosynthetic bacterial reaction centres reveals no significant CISS component in the polarization generated by the conventional spin-correlated radical pair mechanism. [ABSTRACT FROM AUTHOR]

We present computational results on electronic, magnetic, and structural properties of CoVMnSb, a quaternary Heusler alloy. Our calculations indicate that this material may crystallize in two energetically close structural phases: inverted and regular cubic. The inverted cubic phase is the ground state, with ferrimagnetic alignment, and around 80% spin polarization. Despite having a relatively large bandgap in the minority-spin channel close to the Fermi level, this phase does not undergo a half-metallic transition under pressure. This is explained by the "pinning" of the Fermi level at the minority-spin states at the Γ point. At the same time, the regular cubic phase is half-metallic and retains its perfect spin polarization under a wide range of mechanical strain. Transition to a regular cubic phase may be attained by applying uniform pressure (but not biaxial strain). In practice, this pressure may be realized by an atomic substitution of non-magnetic atoms (Sb) with another non-magnetic atom (Si) of a smaller radius. Our calculations indicate that 25% substitution of Sb with Si results in a half-metallic regular cubic phase being the ground state. In addition, CoVMnSb0.5Si0.5 retains its half-metallic properties under a considerable range of mechanical pressure, as well as exhibits thermodynamic stability, thus making this alloy attractive for potential spintronic applications. We hope that the presented results will stimulate experimental efforts to synthesize this compound. [ABSTRACT FROM AUTHOR]

Mastering the manipulation of the electron spin plays a crucial role in comprehending the behavior of organic materials in several applications, such as asymmetric catalysis, chiroptical switches, and electronic devices. A promising avenue for achieving such precise control lies in the Chiral Induced Spin Selectivity (CISS) effect, where electrons with a favored spin exhibit preferential transport through chiral assemblies of specific handedness. Chiral supramolecular polymers emerge as excellent candidates for exploring the CISS effect due to their ability to modulate their helical structure through noncovalent interactions. In this context, systems capable of responding to external stimuli are particularly intriguing, sometimes even displaying chirality inversion. This study unveils spin selectivity in chiral supramolecular polymers, derived from single enantiomers, through scanning tunneling microscopy conducted in scanning tunneling spectroscopy mode. Following two distinct sample preparation protocols for each enantiomer, we generate supramolecular polymers with opposite handedness and specific spin transport characteristics. Our primary focus centers on chiral π-conjugated building blocks, with the aim of advancing novel systems that can inspire the organic spintronics community from a supramolecular chemistry level. [ABSTRACT FROM AUTHOR]

Organic solar cells (OSCs) have emerged as a promising technology for renewable energy generation due to their low cost, lightweight, flexibility, and compatibility with roll-to-roll manufacturing. However, OSCs still face challenges in achieving high power conversion efficiency (PCE) due to various factors, including recombination loss. In this study, we investigated the effect of introducing a layer of eight atomic percent gadolinium-doped zinc oxide (Zn0.92Gd0.08O) between the poly(3-hexylthiophene) (P3HT): [6,6]-phenyl butyric acid methyl ester (PCBM) active layer and the fluorine-doped tin oxide (FTO) electrode of the OSC. The reference cell, which has an Au/P3HT:PCBM/ZnO/FTO structure, exhibits a PCE of 0.52%. Remarkably, when the Zn0.92Gd0.08O layer was inserted (Au/P3HT:PCBM/Zn0.92Gd0.08O/FTO), the PCE increased significantly to 3.42%, which is more than six times the increase. Through further analysis, we present that the insertion of the Zn0.92Gd0.08O layer induces spin polarization in the P3HT:PCBM layer, leading to enhanced charge transport and reducing the recombination rate. Based on the findings, it can be concluded that the Zn0.92Gd0.08O film can potentially improve OSC performance. [ABSTRACT FROM AUTHOR]

A gold surface is functionalized by chemisorption of the enantiopure N,N′-bis-[2,2′;5′,2″]tert-thiophene-5-yl methylcyclohexane-1,2-diamine (2T3N), a chiral oligothiophene derivative, via overnight incubation in a 2T3N ethanol solution. The Au|2T3N interface is characterized by x-ray photoelectron circular dichroism and comparing x-ray photoemission spectroscopy and electro-desorption results. Charge transmission at the Au|2T3N| solution interface is characterized by recording the cyclic voltammetry of the Fe(III)/Fe(II) reversible redox couple, finding a charge transfer rate constant, k°, variation from 1 × 10−1 to 3.3 × 10−2 cm s−1, when comparing the bare Au and the Au|2T3N interfaces, respectively. The "anomalous" high value of k° found for the chiral Au|2T3N interface can be rationalized on the basis of the chiral-induced spin selectivity effect, as further proved by magnetic–conductive atomic force microscopy measurements at room temperature. A spin polarization of about 30% is found. [ABSTRACT FROM AUTHOR]

Electron transport through a variety of helical structures has been shown to exhibit high-efficiency spin filtering, which is called chirality-induced spin selectivity (CISS). In this paper, we consider a helical chain of atomic p orbitals, which has been employed as a model in exploring the mechanism of CISS in previous theories, and show that the interatomic hopping along the helical chain induces an effective magnetic field (EMF) acting on the atomic orbital angular momentum (OAM). In chains where the curvature and torsion of the helix are small, we find that the EMF on the binormal component of the atomic OAM is created by the curvature, while that on the tangential component is produced by the torsion. We show that such coupling of the atomic OAM and the interatomic hopping leads to current-induced orbital and spin polarizations. We expect that the present coupling, which is expressed locally, can be used to estimate orbital and spin polarizations locally induced in molecules and solids. [ABSTRACT FROM AUTHOR]

Nonlocal spin polarization phenomena are thoroughly investigated in the devices made of chiral metallic single crystals of CrNb3S6 and NbSi2 as well as of polycrystalline NbSi2. We demonstrate that simultaneous injection of charge currents in the opposite ends of the device with the nonlocal setup induces the switching behavior of spin polarization in a controllable manner. Such a nonlocal spin polarization appears regardless of the difference in the materials and device dimensions, implying that the current injection in the nonlocal configuration splits spin-dependent chemical potentials throughout the chiral crystal even though the current is injected into only a part of the crystal. We show that the proposed model of the spin dependent chemical potentials explains the experimental data successfully. The nonlocal double-injection device may offer significant potential to control the spin polarization to large areas because of the nature of long-range nonlocal spin polarization in chiral materials. [ABSTRACT FROM AUTHOR]

The control of electron spin, crucial to the stability of matter, offers new possibilities for manipulating the properties of molecules and materials with potential applications in spintronics and chemical reactions. Recent experiments have demonstrated that electron transmission through chiral molecules depends on the electron spin orientation, a phenomenon known as chiral-induced spin selectivity (CISS). In this study, we show that CISS can be observed in achiral systems driven by an external circularly polarized laser field in the framework of Floquet engineering. By using the Floquet theory for a time-periodically driven system to investigate spin-dependent electron transport in a two-terminal setup, we demonstrate that the spin polarization can approach unity if the light intensity is sufficiently strong, the rate of dephasing is sufficiently low, and the average chemical potential of the two leads is within an appropriate range of values, which is narrow because of the high frequency of the laser field. To obtain a broader range of energies for large spin polarization, a combination of chiral molecules and light–matter interactions is considered, and the spin polarization of electrons transported through a helical molecule driven by a laser field is evaluated. [ABSTRACT FROM AUTHOR]

It has been demonstrated previously that electrons interact differently with chiral molecules depending on their polarization. For enantiomeric pure monolayers of heptahelicene, opposite asymmetries in spin polarization were reported and attributed to the so-called chirality-induced spin selectivity effect. However, these promising proof-of-concept photoemission experiments lack the angular and energy resolution that could provide the necessary insights into the mechanism of this phenomenon. In order to fill in the missing gaps, we provide a detailed spin- and angle-resolved photoemission spectroscopy study of heptahelicene layers on a Cu(111) substrate. Throughout the large accessible energy and angle range, no chirality induced spin asymmetry in photoemission could be observed. Possible reasons for the absence of signatures of the spin-dependent electron transmission through the chiral molecular layer are briefly discussed. [ABSTRACT FROM AUTHOR]

Different from conventional ferromagnetic methods, producing a spin-polarized current through electrical ways in spintronic devices can greatly increase operating speed, reduce power consumption, and improve device integration. Inspired by recent experimental progress on the synthesis of a heptauthrene molecule, we investigate its spin-dependent transport contacted with Au electrodes through first-principles calculations. By applying a gate voltage, the transmission can be switched between completely spin-up and spin-down polarized states, achieving an electrically controlled dual-spin filter. Furthermore, a fine tuning on the spin polarization, between 100% and − 100%, can also be realized, where the transport with any ratio of spin-up to spin-down electron quantities can be realized beyond the traditional devices. The peculiar transmission spectra and their shift are found to play crucial roles, where transmission peaks distribute on both sides of the Fermi level with opposite spin components. Such a spin-polarization modulating effect is found to be robust to the molecule-electrode contacting site, indicating it is an intrinsic feature of such systems. Moreover, the dimension of the device is at the single-molecule level, suggesting great application potential. [ABSTRACT FROM AUTHOR]

Bio-spinterfaces present numerous opportunities to study spintronics across the biomolecules attached to (ferro)magnetic electrodes. While it offers various exciting phenomena to investigate, it is simultaneously challenging to make stable bio-spinterfaces as biomolecules are sensitive to many factors that it encounters during thin-film growth to device fabrication. The chirality-induced spin-selectivity effect is an exciting discovery, demonstrating an understanding that a specific electron's spin (either up or down) passes through a chiral molecule. The present work utilizes Ustilago maydis Rvb2 protein, an ATP-dependent DNA helicase (also known as Reptin), to fabricate bio-spintronic devices to investigate spin-selective electron transport through the protein. Ferromagnetic materials are well-known for exhibiting spin-polarization, which many chiral and biomolecules can mimic. We report herein spin-selective electron transmission through Rvb2 that exhibits 30% spin polarization at a low bias (+0.5 V) in a device configuration, Ni/Rvb2 protein/indium tin oxide measured under two different magnetic configurations. Our findings demonstrate that biomolecules can be put in circuit components without any expensive vacuum deposition for the top contact. The present study holds a remarkable potential to advance spin-selective electron transport in other biomolecules, such as proteins and peptides, for biomedical applications. [ABSTRACT FROM AUTHOR]

Second-order Møller-Plesset perturbation theory (MP2) often breaks down catastrophically in small-gap systems, leaving much to be desired in its performance for myriad chemical applications such as noncovalent interactions, thermochemistry, and dative bonding in transition metal complexes. This divergence problem has reignited interest in Brillouin-Wigner perturbation theory (BWPT), which is regular at all orders but lacks size consistency and extensivity, severely limiting its application to chemistry. In this work, we propose an alternative partitioning of the Hamiltonian that leads to a regular BWPT perturbation series that, through the second order, is size-extensive, size-consistent (provided its Hartree–Fock reference is also), and orbital invariant. Our second-order size-consistent Brillouin-Wigner (BW-s2) approach can describe the exact dissociation limit of H2 in a minimal basis set, regardless of the spin polarization of the reference orbitals. More broadly, we find that BW-s2 offers improvements relative to MP2 for covalent bond breaking, noncovalent interaction energies, and metal/organic reaction energies, although rivaling coupled-cluster with single and double substitutions for thermochemical properties. [ABSTRACT FROM AUTHOR]

An experimental and computational optical pump-probe model is constructed, which utilizes two ultrafast pump pulses within the repetition period of a mode-locked laser to generate electron spin polarization. This report focuses on the effects of resonant spin amplification induced by an infinite train of the two-pump pulses. The first pump pulse is used to generate ordinary resonant spin amplification spectra, while the second pump pulse is used to manipulate the generated spectra. This model gives control of the accumulation of spin polarized electrons along a magnetic field by selecting the temporal separation of the two-pump pulses. The computational model accurately predicts and agrees with the experimental results, which shows manipulation of resonant spin peaks that are no longer entirely dependent on the external magnetic field. This two-pump model and the associated manipulations of resonant spin peaks can be used as a platform to construct and conceptualize resonant spin amplification-based optospintronic devices and applications. [ABSTRACT FROM AUTHOR]

The theory of the magnetic coupling between the localized spins, mediated by the mobile excess electron, is generalized to the case of a trigonal, six-center, four-electron molecule with partial valence delocalization. The combination of the electron transfer occurring within the valence-delocalized subsystem and the interatomic exchange producing coupling of the spin of the mobile electron of valence-delocalized fragment with the three localized spins forming the valence-localized subsystem leads to the appearance of a special kind of double exchange (DE), termed the "external core double exchange" (ECDE), in order to distinguish such DE from the conventional "internal core double exchange" for which the mobile electron is coupled with the spin-cores on the same center via the intra-atomic exchange. The effect of the ECDE on the ground spin state of the considered trigonal molecule is compared with earlier reported effect produced by DE in the four-electron, mixed-valence (MV) trimer. A high diversity of the ground spin states is revealed, depending on the relative magnitudes and signs of the electron transfer and interatomic exchange parameters, with part of these states not appearing to be the ground states in a trigonal trimer exhibiting DE. We briefly discuss some examples of trigonal MV systems from the point of view of the possibility to have different combinations of signs of the transfer and exchange parameters and, accordingly, different ground spin states. The tentative role of the considered systems in molecular electronics and spintronics is also noticed. [ABSTRACT FROM AUTHOR]

In this paper, we outline a physically motivated framework for describing spin-selective recombination processes in chiral systems, from which we derive spin-selective reaction operators for recombination reactions of donor–bridge–acceptor molecules, where the electron transfer is mediated by chirality and spin–orbit coupling. In general, the recombination process is selective only for spin-coherence between singlet and triplet states, and it is not, in general, selective for spin polarization. We find that spin polarization selectivity only arises in hopping-mediated electron transfer. We describe how this effective spin-polarization selectivity is a consequence of spin-polarization generated transiently in the intermediate state. The recombination process also augments the coherent spin dynamics of the charge separated state, which is found to have a significant effect on the recombination dynamics and to destroy any long-lived spin polarization. Although we only consider a simple donor–bridge–acceptor system, the framework we present here can be straightforwardly extended to describe spin-selective recombination processes in more complex systems. [ABSTRACT FROM AUTHOR]

Photoexcitable donor–bridge–acceptor (D–B–A) molecules that support intramolecular charge transfer are ideal platforms to probe the influence of chiral induced spin selectivity (CISS) in electron transfer and resulting radical pairs. In particular, the extent to which CISS influences spin polarization or spin coherence in the initial state of spin-correlated radical pairs following charge transfer through a chiral bridge remains an open question. Here, we introduce a quantum sensing scheme to measure directly the hypothesized spin polarization in radical pairs using shallow nitrogen–vacancy (NV) centers in diamond at the single- to few-molecule level. Importantly, we highlight the perturbative nature of the electron spin–spin dipolar coupling within the radical pair and demonstrate how Lee–Goldburg decoupling can preserve spin polarization in D–B–A molecules for enantioselective detection by a single NV center. The proposed measurements will provide fresh insight into spin selectivity in electron transfer reactions. [ABSTRACT FROM AUTHOR]

Spin polarization in the multiphoton above-threshold ionization of 5p3/2- and 5p1/2-electrons of Xe with intense 395nm, circularly polarized laser pulses, is investigated theoretically. For this purpose, we solve the time-dependent Schrödinger equation on the basis of spherical spinors. We, thus, simultaneously propagate the spin-up and spin-down single-active-electron wave packets, driven by the laser pulses in the ionic potential, which includes the spin–orbit interaction explicitly. The present theoretical results are in good agreement with the recent experimental results [D. Trabert et al., Phys. Rev. Lett. 120, 043202 (2018)]. [ABSTRACT FROM AUTHOR]

Valleytronics has attracted much attention due to its potential applications in information progress and data storage. In this paper, monolayer Cr2S3 is proven to be a ferromagnetic (FM) semiconductor by using first-principles calculations. Moreover, monolayer Cr2S3 exhibits a perpendicular magnetic anisotropy energy of 30 μeV/f.u. Surprisingly, monolayer Cr2S3 presents spontaneous valley polarization, which means that it will be nonvolatile for data storage. Notably, monolayer Cr2S3 changes to an antiferromagnetic (AFM) state from the original FM state under biaxial tensile strain, and its easy axis will be reorientated from out-of-plane to in-plane when the compressive strain is larger than −2%. Importantly, for AFM monolayer Cr2S3, the valley polarization reversion can be realized by an external electric field along the z direction. In brief, valley polarization has been achieved in both FM and AFM monolayer Cr2S3, which is very rare in other valleytronics research. The present research provides a tantalizing candidate for realizing and manipulating valley and spin physics. [ABSTRACT FROM AUTHOR]

High spin-injection-efficiency (SIE) and thermal spin-filter-effect (SFE) from a magnetic material to a barrier material are crucial to the high performance of a spintronic device and a spin caloritronic device, respectively. By performing a nonequilibrium Green's function combined with first-principles calculations, we study the voltage-driven and temperature-driven spin transport properties of a half Heusler alloy RuCrAs based spin valve with different atom-terminated interfaces. The spin valve with a CrAs-top (or Ru-top) interface structure has an ultrahigh equilibrium magnetoresistance (MR) ratio of ∼1.56 × 109% (or ∼5.14 × 108%), ∼100% SIE, a large MR ratio, and high spin current intensity under bias voltage, suggesting that it has a great potential application in spintronic devices. The spin valve with the CrAs-top (or CrAs-bri) interface structure has a perfect SFE due to its very high spin polarization of temperature-driven currents, and it is useful in spin caloritronic devices. [ABSTRACT FROM AUTHOR]

Two-dimensional (2D) intrinsic ferromagnetic (FM) materials with high Curie temperatures (Tc), large perpendicular magnetic anisotropy (PMA), and large spin polarization are desirable for atomically thin spintronic devices. Herein, we propose a 2D intrinsic FM material Mn2GeI2 monolayer with thermodynamical stability and outstanding FM properties using first-principles calculations. Our calculations show that Mn2GeI2 monolayer is a half-metal with a spin gap of 1.76 eV, which ensures 100% spin polarization ratio at the Fermi level. Importantly, Mn2GeI2 monolayer has a large PMA energy of 2.90 meV and a high Tc of 648 K, ideal for practical applications at room temperature. Further in-depth investigation of microscopic coupling in the Mn2GeI2 monolayer reveals that the robust ferromagnetism mainly resulted from the synthetic effect of Ruderman–Kittel–Kasuya–Yosida exchange interaction between the Mn ion layers and superexchange interaction within the Mn ion layers. Our results give insights into the structure and electronic and magnetic properties of Mn2GeI2 monolayer and provide a promising candidate for 2D spintronic devices. [ABSTRACT FROM AUTHOR]

This study investigates the structural, mechanical, electronic, magnetic, and thermoelectric properties of ZrMnX (X = As, Sb, Te) half Heusler alloys using spin‐polarized density functional theory (SPDFT) with WIEN2K code using full potential linearized augmented plane wave(FP‐ LAPW) technique. Results indicate the ferromagnetic phase's stability over the non‐magnetic phase in all three alloys. Band structures and density of states highlight the half‐metallic nature of ZrMnX. These alloys exhibit mechanical stability, ductility, and directional properties. Magnetic moments align with the Slater–Pauling rule. Thermoelectric properties, including Seebeck coefficient, electrical and thermal conductivity, and thermoelectric figure of merit, are evaluated using semi‐classical Boltzmann theory. The Seebeck coefficient values for ZrMnX (X = As, Sb, Te) are 144.7, 123.3, and −182.6 µV K−1, respectively at 1200 K with corresponding highest figure of merit 1.0, 0.7, and 1.78. These findings suggest the suitability of these alloys for spintronic devices and high‐temperature thermoelectric applications due to their observed spin‐polarized character and high figure of merit. [ABSTRACT FROM AUTHOR]

Herein, we investigate the effect of tilt mismatch on the quantum oscillations of spin transport properties in two-dimensional asymmetrically tilted Dirac cone systems. This study involves the examination of conductance oscillation in two distinct junction types: transverse- and longitudinal-tilted Dirac cones (TTDCs and LTDCs). Our findings reveal an unusual quantum oscillation of spin-polarized conductance within the TTDC system, characterized by two distinct anomaly patterns within a single period, labeled as the linear conductance phase and the oscillatory conductance phase. Interestingly, these phases emerge in association with tilt-induced orbital pseudo-magnetization and exchange interaction. Our study also demonstrates that the structure of the LTDC can modify the frequency of spin conductance oscillation, and the asymmetric effect within this structure results in a quantum beating pattern in oscillatory spin conductance. We note that an enhancement in the asymmetric longitudinal tilt velocity ratio within the structure correspondingly amplifies the beating frequency. Our research potentially contributes valuable insights for detecting the asymmetry of tilted Dirac fermions in type-I Dirac semimetal-based spintronics and quantum devices. [ABSTRACT FROM AUTHOR]

We investigate collisionless shock acceleration of spin-polarized 3 He for laser pulses with normalized vector potentials in the range a 0 = 100 − 200 . The setup utilized in the 2D-particle-in-cell simulations consists of a solid carbon foil that is placed in front of the main Helium target. The foil is heated by the laser pulse and shields the Helium from the highly oscillating fields. In turn, a shock wave with more homogeneous fields is induced, leading to highly polarized ion beams. We observe that the inclusion of radiation reaction into our simulations leads to a higher beam charge without affecting the polarization degree to a significant extent. [ABSTRACT FROM AUTHOR]

Based on the density functional theory (DFT) calculations, the structural, electronic, optical and thermoelectric properties of the MnFeTe Heuslerene compound have been investigated. The total energy change curve in terms of volume refers to the ground state point and equilibrium volume. By applying mBJ approximation, this compound has perfect half-metallic behavior of 100% spin polarization at the Fermi level with 7 μ B magnetic moment. Optical calculations show that the semiconductor behavior with an optical absorption gap occurred by incident light perpendicular to the MnFeTe Heuslerene plane. The figure of merit coefficient (ZT) has reached 3.5 at 50 K temperature, which makes it an excellent candidate for thermoelectric applications. Also, the power factor (PF) of this compound has reached its maximum value at room temperature. [ABSTRACT FROM AUTHOR]

Photocatalytic sterilization technology is a strategy that is environmentally friendly for killing drug-resistant bacteria using solar energy. The role of reactive oxygen species (ROS) required for sterilization depends on the charge separation properties of the photocatalyst. Therefore, we modified the photocatalytic performance of CuIn5S8 by fabricating S-vacancies based on the work function (Φ) theory. The spin state density calculations show that S-vacancies lead to spin polarization, and it is easier to separate electrons and holes when their spin directions change. Electron paramagnetic resonance (EPR) results show that Vs-CuIn5S8-3 can produce more ROS. Under visible light irradiation, Vs-CuIn5S8-3 killed 99% of E. coli and MRSA in natural water within 30 minutes. The work adopted S-vacancies to regulate spin polarization and improve photocatalytic activity, which has great potential in natural water disinfection. [ABSTRACT FROM AUTHOR]

Metabolism is a fundamental process that underlies human health and diseases. Nuclear magnetic resonance (NMR) techniques offer a powerful approach to identify metabolic processes and track the flux of metabolites at the molecular level in living systems. An in vitro study through in-cell NMR tracks metabolites in real time and investigates protein structures and dynamics in a state close to their most natural environment. This technique characterizes metabolites and proteins involved in metabolic pathways in prokaryotic and eukaryotic cells. In vivo magnetic resonance spectroscopy (MRS) enables whole-organism metabolic monitoring by visualizing the spatial distribution of metabolites and targeted proteins. One limitation of these NMR techniques is the sensitivity, for which a possible improved approach is through isotopic enrichment or hyperpolarization methods, including dynamic nuclear polarization (DNP) and parahydrogen-induced polarization (PHIP). DNP involves the transfer of high polarization from electronic spins of radicals to surrounding nuclear spins for signal enhancements, allowing the detection of low-abundance metabolites and real-time monitoring of metabolic activities. PHIP enables the transfer of nuclear spin polarization from parahydrogen to other nuclei for signal enhancements, particularly in proton NMR, and has been applied in studies of enzymatic reactions and cell signaling. This review provides an overview of in-cell NMR, in vivo MRS, and hyperpolarization techniques, highlighting their applications in metabolic studies and discussing challenges and future perspectives. [ABSTRACT FROM AUTHOR]

In this paper, we have explored the electronic and magnetic properties of MS2(M = Co , Ni) using first-principles calculations. Our data show rather high tunability of the electronic and magnetic properties of the alloy Co 1 − x NixS2 (0. 0 ≤ x ≤ 1. 0) with the emergence of half-metallicity that persisted up to the intermediate doping concentration. The half-metallic ground state is characterized by large spin polarization at the Fermi level ( E F ). Beyond the critical doping concentration x ∼ 0. 6 , we obtained a metallic solution followed by an antiferromagnetic ground state at a larger doping concentration. This study provides the underlying physics to understand the low-energy Hilbert space and reports the role of the Fermi surface in controlling the electron transport and thus elucidating the anomalous electronic and magnetic behavior of Co 1 − x NixS2. [ABSTRACT FROM AUTHOR]

Achieving broad light absorption and high carrier separation efficiency is crucial for wide‐bandgap semiconductors to enable broadband photodetection applications. Here, amorphous gallium oxide nanosheets feature with broad absorption and spin polarization Wis synthesized, and assembled with graphene and p‐Si, realizing UV‒vis‒NIR photodetection. Extended X‐ray absorption fine structure reveals that a‐GaOx NSs possess lower tetrahedral Ga occupation (10%) compared to crystalline β‐Ga2O3 (50%). UV‒vis‒NIR diffuse reflectance spectra and magnetic hysteresis loops demonstrate broad absorption and weak ferromagnetism of a‐GaOx NSs, respectively. Density functional theory calculation further reveals sub‐gap states and spin polarization in a‐GaOx NSs. Moreover, combined with Mott–Schottky curves, photoluminescence and time‐resolved photoluminescence spectra inferred the effective suppression of carrier recombination via spin polarization of a‐GaOx NSs. The graphene/a‐GaOx NSs/p‐Si photodetector incorporates a back‐to‐back rectifying junction, acquiring a dark current as low as 63 pA. All photogenerated carriers are in the depletion region of the photodetector favouring efficient charge separation. This photodetector exhibits a response time of τrise<60 ms and τfall<120 ms, and high specific detectivity 1013 Jones over 254–1064 nm light. [ABSTRACT FROM AUTHOR]

Electron spinning polarization has garnered increased attention for its potential to enhance device properties. However, its application in life health, specifically in anti‐infection and tissue repair, remains under‐explored. In this study, a ferromagnetic heterojunction CF (Fe3O4/TiO2) is constructed with spin‐polarized electrons, demonstrating efficient antibiosis performance with ultrasound (US) assistance. The antibacterial mechanism is elucidated as follows: spin‐polarized metallic states of Fe3O4 induce an asymmetric distribution in the electron spin state of TiO2, increasing the density of states of spin‐polarized electrons near the Fermi level of CF. Under US treatment, the built‐in electric field and spin‐polarized electrons in CF synergistically suppress the recombination of sono‐activated carriers, promoting reactive oxygen species (ROS) production. Simultaneously, the bacterial membrane is influenced by the micromagnetic field induced by spin‐polarized electrons, causing a severe disturbance in the bacterial respiratory chain. The combined damage from ROS and disturbed respiratory chain results in bacterial death. Fortunately, the micromagnetic field built by CF activates specific mechanosensitive ion channels, including TREK1, Piezo1, and related pathways, enhancing osteoblast differentiation. Sonotherapy using CF exhibits an excellent therapeutic effect in treating osteomyelitis. This study provides novel insights into manipulating spin electrons for applications in life health. [ABSTRACT FROM AUTHOR]

Colloidal semiconductor nanoplatelets (NPLs) have emerged as low‐cost and free‐standing alternates of traditional quantum wells. The giant heavy‐ and light‐hole splitting in NPLs allows for efficient optical spin injection. However, the electron spin lifetimes for prototypical CdSe NPLs are within a few picoseconds, likely limited by strong electron‐hole exchange in these quantum‐ and dielectric‐confined materials. Here how this hurdle can be overcome with engineered NPL‐heterostructures is demonstrated. By constructing type‐I CdSe/ZnS core/shell NPLs, dielectric screening inside the core is strongly enhanced, prolonging the electron spin polarization time (τesp) to over 30 ps (or 60 ps electron spin‐flip time). Alternatively, by growing type‐II CdSe/CdTe core/crown NPLs to spatially separate electron and hole wavefunctions, the electron‐hole exchange is strongly suppressed, resulting in τesp as long as 300 ps at room temperature. This study not only exemplifies how the well‐established synthetic chemistry of colloidal heterostructures can aid in spin dynamics control but also establishes the feasibility of room‐temperature coherent spin manipulation in colloidal NPLs. [ABSTRACT FROM AUTHOR]

Spin‐polarized donor radicals based on tetrathiafulvalene (TTF) derivatives and nitronyl nitroxide (NN) radicals in which one‐electron oxidation involves the HOMO instead of the SOMO are well known for exhibiting magnetoresistance. In particular, BTBN consists of one dibromo‐TTF and one NN radical, which are linked by a phenyl coupler group. One of the key factors driving magnetoresistance is the presence of intramolecular ferromagnetic (FM) coupling between the oxidized π‐donor (TTF+⋅, D unit) and NN (R unit). Here, a theoretical study is carried out to assess suitable candidates with enhanced FM coupling with respect BTBN, which is thus used as a reference. The study is conducted via in silico chemical modification of the substituents of the BTBN basic functional units (D and R radicals, C coupler) to benefit from the spin polarization mechanism to boost the intramolecular FM coupling, aiming to distort the BTBN radical arrangement within the molecular crystal as little as possible, in the event the material can be synthesized. NICSiso(1) and Wiberg's Bond Order are analyzed to further assist in identifying promising potential candidates, since the decrease in aromaticity is expected to enhance the diradical character and give rise to a larger magnetic coupling value. The most favorable diradical building block to replace the BTBN moiety results from using a hydroxyl‐ethylene (−(H)C=C(OH)−) as a coupler preserving BTBN original radicals, namely, NN and TTF+⋅ units. This study aims at illustrating the feasibility of improving the intramolecular FM interaction between radical moieties, which is fully realized, as a first step towards the synthesis of new materials with (possibly) enhanced magnetoresistance properties. [ABSTRACT FROM AUTHOR]

Multiferroic van der Waals (vdW) heterostructures offer an exciting route toward the nanoelectronics and spintronics device technology. How to realize the mutual regulation between ferroelectric and magnetic materials has attracted extensive research. In this work, based on the density functional theory, we simulate a vdW multiferroic heterostructure based on the bipolar magnetic semiconductor material graphone and ferroelectric monolayer In2Te3 and further investigate its electronic properties. We find that direct contact between In2Te3 and graphone induces a transition in graphone from a ferromagnetic state to a non-magnetic state. Fortunately, the magnetic properties of graphone are preserved by using graphene as an intercalation layer, and the graphone monolayer changes from its original semiconductor to a half-metal in the graphone/graphene/In2Te3 vdW heterostructure for P↓ state. Furthermore, by adjusting the layer spacing of the heterostructure, the spin polarization states of graphone at the Fermi level (EF) are regulated between spin-up (S↑) and spin-down (S↓) with the reversal of ferroelectric polarization states. Our results not only provide a promising way to realize the half-metallicity in 2D magnetic materials but also computationally predict the ferroelectric control of the spin polarization state, which has great application potential in the next-generation nonvolatile electrically controlled spintronic devices. [ABSTRACT FROM AUTHOR]

Emergent phenomena such as two-dimensional electron gas (2DEG) and interfacial superconductivity and ferromagnetism are generally built on the interface between insulating oxide thin films and substrates, e.g., LaAlO3/SrTiO3, where the 2D profiles of these electronic states are precisely confined at the interface of two insulators. Herein we report a high-mobility electron gas state with unusual symmetry at the interface of the Sr2CrMoO6/SrTiO3 (110) heterostructures, the fermiology of which follows the cubic crystallographic symmetry rather than the two-dimensional interface itself, resulting in the identical Shubnikov-de Haas oscillations with applied magnetic field along all the twelve equivalent [110] crystallographic directions of SrTiO3, distinctly different from the 2D nature of the electron gas reported previously. Neutron diffraction verifies the predicted ferrimagnetic ordering between Cr and Mo moments. This, together with the magnetic hysteresis loops and negative magnetoresistance in low-field region, suggests possible spin polarization of itinerant electrons. Therefore, a quasi-3D profile, high mobility (up to 104 cm2 V−1 s−1) and possibly spin polarized electronic state is observed in the double-perovskite-based oxide heterostructures. This finding of the electronic properties in Sr2CrMoO6/SrTiO3 (110) heterostructure expands the knowledge of interfacial physics, as well as shines light on oxide-based electronics and spintronics research. The existence of electron gas at the interfaces of oxide-based heterostructures with broken spatial inversion symmetry gives rise to various interesting physical phenomena. Here, the authors report a new type quasi-three-dimensional electron gas state at the interface of ferrimagnetic semiconductor-strontium titanate heterostructures, which show high mobility, high valley degeneracy and possible spin polarization. [ABSTRACT FROM AUTHOR]

Solar‐to‐chemical energy conversion thorugh photocatalytic technology has garnered significant attention due to its potential for clean hydrogen pro duction, pollutant degradation, and carbon dioxide reduction. However, its relatively low solar‐to‐chemical conversion efficiency hinders its industrial development. External fields have currently emerged as a supplementary energy source to augment the overall catalytic efficiency. Recently, the photocatalytic performance has been considerably enhanced through magnetic field modulation, which promotes the separation and transfer of photoexcited charge carriers. This article systematically reviews the recent research progress of magnetic field–assisted photocatalysis, discussing phenomena such as the negative magnetoresistance effect, Lorentz force, and spin polarization. It comprehensively analyzes the effect of magnetic fields on critical processes in photocatalysis: light absorption, charge‐carrier separation, and surface reactions. In particular, this review focuses on the spin‐relaxation mechanism, explains how the electron lifetime is extended through spin polarization, and proposes design strategies for spin‐polarized materials. Finally, this review discusses the challenges and potential opportunities for enhancing photocatalytic efficiency. The ultimate objective of this review is to offer notable theoretical and experimental insights that can guide the design and development of high‐performance photocatalysts and photocatalytic systems. [ABSTRACT FROM AUTHOR]

Graphene, with spin and valley degrees of freedom, fosters unexpected physical and chemical properties for the realization of next‐generation quantum devices. However, the spin‐symmetry of graphene is rather robustly protected, hampering manipulation of the spin degrees of freedom for the application of spintronic devices such as electric gate‐tunable spin filters. It is demonstrated that a hybrid heterostructure composed of graphene and LaCoO3 epitaxial thin film exhibits an electrically tunable spin‐exchange splitting. The large and adjustable spin‐exchange splitting of 155.9 – 306.5 meV is obtained by the characteristic shifts in both the spin‐symmetry‐broken quantum Hall states and the Shubnikov–de Haas oscillations. Strong hybridization‐induced charge transfer across the hybrid heterointerface has been identified for the observed spin exchange splitting. The substantial and facile controllability of the spin exchange splitting provides an opportunity for spintronics applications with the electrically‐tunable spin polarization in hybrid heterostructures. [ABSTRACT FROM AUTHOR]

Polarization and spin correlations have been studied in detail for top quarks at the LHC, but have been explored very little for the other flavors of quarks. In this paper we consider the processes pp → with q = b, c or s. Utilizing the partial preservation of the quark's spin information in baryons in the jet produced by the quark, we examine possible analysis strategies for ATLAS and CMS to measure the quark polarization and spin correlations. We find polarization measurements for the b and c quarks to be feasible, even with the currently available datasets. Spin correlation measurements for are possible using the CMS Run 2 parked data, while such measurements for will become possible with higher integrated luminosity. For the s quark, we find the measurements to be challenging with the standard triggers. We also provide leading-order QCD predictions for the polarization and spin correlations expected in the and samples with the cuts envisioned for the above analyses. Apart from establishing experimentally the existence of spin correlations in and systems produced in pp collisions, the proposed measurements can provide new information on the polarization transfer from quarks to baryons and might even be sensitive to physics beyond the Standard Model. [ABSTRACT FROM AUTHOR]

The recent successes of superconducting qubits and the demonstration of quantum supremacy over classical bits herald a new era for information processing. Yet, the field is still in its infancy and there exist viable alternative candidates that can also store quantum information. In this review, we will highlight ideas, attempts, and the experimental progress to address nuclear spins in graphene, a readily available Dirac semimetal that consists of a single layer of carbon atoms. Carbon isotopes with a nuclear spin are rare in natural graphene. However, it is possible to enrich the spin-bearing 13C isotopes to produce large-scale graphene sheets, which constitute the testbed to store, transport, and retrieve spin information, or to engineer nanostructures. Here, the hyperfine interaction between the electron spins and the nuclear spins serves as an experimental control knob and mediator to address nuclear polarization and nuclear spin coherence times through electrical measurements. The exploitation of nuclear spins in graphene is thus an alluring perspective. We will discuss methods to synthesize 13C graphene and show experimental approaches and challenges to exploit the relatively weak hyperfine interaction in two-dimensional 13C graphene devices. The ultimate purpose, i.e., the exploitation of nuclear spins in graphene for information processing, is not within reach, but its potential for future applications merits a revisit of the current state-of-the-art. [ABSTRACT FROM AUTHOR]

The present study focuses on the spin-dependent vibrational properties of HKUST-1, a metal–organic framework with potential applications in gas storage and separation. Employing density functional theory (DFT), we explore the consequences of spin couplings in the copper paddle wheels (as the secondary building units of HKUST-1) on the material's vibrational properties. By systematically screening the impact of the spin state on the phonon bands and densities of states in the various frequency regions, we identify asymmetric -COO- stretching vibrations as being most affected by different types of magnetic couplings. Notably, we also show that the DFT-derived insights can be quantitatively reproduced employing suitably parametrized, state-of-the-art machine-learned classical potentials with root-mean-square deviations from the DFT results between 3 cm−1 and 7 cm−1. This demonstrates the potential of machine-learned classical force fields for predicting the spin-dependent properties of complex materials, even when explicitly considering spins only for the generation of the reference data used in the force-field parametrization process. [ABSTRACT FROM AUTHOR]

The spin superconductor state is the spin-polarized triplet exciton condensate, which can be viewed as a counterpart of the charge superconductor state. As an analogy of the charge Josephson effect, the spin Josephson effect can be generated in the spin superconductor/normal metal/spin superconductor junctions. Here we study the spin supercurrent in the Josephson junctions consisting of two spin superconductors with noncollinear spin polarizations. For the Josephson junctions with out-of-plane spin polarizations, the possible π -state spin supercurrent appears due to the Fermi momentum-splitting Andreev-like reflections at the normal metal/spin superconductor interfaces. For the Josephson junctions with in-plane spin polarizations, the anomalous spin supercurrent appears and is driven by the misorientation angle of the in-plane polarizations. The symmetry analysis shows that the appearance of the anomalous spin Josephson current is possible when the combined symmetry of the spin rotation and the time reversal is broken. [ABSTRACT FROM AUTHOR]

Half-metallic ferromagnetic Heusler alloys attracted much attention in the last few decades due to their significant physical properties as well as its potential applications in spintronic devices. To explore and predict the various physical properties of Co-based Heusler alloy, Co2MnSi (CMS), First principles calculations are of interest and has been used in the present study. Optimized E–V curves represent that CMS alloy is most stable in its magnetic L21 structural phase. The electronic charge density plot represents the ionic bonding along with co-valent character for the compound. DOS and BS calculations shows 100% spin polarization at Fermi level (EF) which confirms the half metallic character of the compound. DOS exhibited the prominent role of Co-3d and Mn-3d electronic states along with Si-2p electronic states. Estimated magnetic moment of Co2MnSi Heusler alloy was found to be ~ 5μB per f. u. which is in line with the Slater-Pauling behaviour. Dynamical stability of Co2MnSi Heusler alloy has also been verified by the phonon dispersion curves which revealed that compound is dynamically stable. Additionally, the physical properties have also been explored as a consequence of SOC and significant changes in electronic and optical properties were observed. The observed significant results of electronic, magnetic, and optical properties of CMS Heusler alloy makes it promising towards potential application in optical and spintronic devices. [ABSTRACT FROM AUTHOR]

The emergence of magnetic transition metal dichalcogenides has significantly advanced the development of valleytronics due to the spontaneous breaking of time-reversal symmetry and space-inversion symmetry. However, the lack of regulation methods has prevented researchers from exploring their potential applications. Herein, we propose to use strain engineering to control the spin-valley coupling in the sliding ferroelectric bilayer 2H-VX2 (X = S, Se, Te). Four multiferroic states are constructed by combining the sliding ferroelectricity and antiferromagnetism in the R-stacking bilayer VX2, where the spin and valley polarizations are coupled together from the layer-dependent spin-polarized band structures. By applying a small external strain or pressure on the out-of-plane van der Waals direction, we predicted that there is an antiferromagnetic to magnetic transition in the bilayer VX2, leading to the interesting spin-polarized and chiral circularly polarized radiation at K+ and K- valleys, similar to those found in the magnetic monolayer. To comprehend the coupling between various degrees of freedom in these multiferroic systems, we have developed an effective k·p model. This model unveils a linear relationship between the electric polarization generated by interlayer sliding and the energy difference of the valence band maximum at K+ and K- valleys. Thus, providing an alternate method to measure the electric polarization in the sliding ferroelectrics. Based on the strong coupling between the strain, spin-valley, and electric polarization, it is likely to use the strain to control the interesting emerging properties of 2H-VX2 such as the anomalous valley Hall effect. [ABSTRACT FROM AUTHOR]