Search

Chiral structures, breaking spatial inversion symmetry, exhibit non-zero chiroptical activity (COA) due to the coupling between their electric and magnetic responses under external electromagnetic fields, an effect absent in achiral systems. Non-magnetic chiral structures also exhibit Chiral-Induced Spin Selectivity (CISS), primarily detected in two terminal measurements in the linear regime, where spin selection emerges without external magnetic influence. Despite the different origins of these physical phenomena, our model captures the relevant physics required to address CISS as an intrinsic molecular effect with the basic ingredients: (i) chirality/inversion asymmetry, (ii) meV atomic spin–orbit coupling, and (iii) decoherence as a source of reciprocity breaking. In this work, we derived how the electronic system couples with polarized electromagnetic radiation to yield a spin-dependent polarization rotation power, quantified through the Rosenfeld tensor, predicting characteristic spin signatures in the COA. The model also predicts that a net spin polarization manifests in the molecular terminations that have been surmised as an explanation for chiral species separation of racemic mixtures and interactions with surface magnetic domains. A recent sensitive spectroscopic measurement of electron transfer in donor–acceptor complexes is consistent with the standalone CISS effect. [ABSTRACT FROM AUTHOR]

This study reports light narrowing in paraffin-coated vapor cells from room temperature 27 to 59 °C, where spin-exchange relaxation is suppressed. By means of a coating lock and eliminating the reservoir effect, an ultra-narrow magnetic resonance linewidth of 0.36 Hz and an atomic coherence lifetime of T 2 = 0.9 s are achieved. In cells free of buffer gas, the narrow linewidth over this broad temperature range is a result of enhanced spin polarization, which is facilitated by the effective suppression of radiation trapping benefiting from the stability of the vapor density. Using such cells in atomic magnetometers, the photon shot noise limit is estimated as 0.2 fT / Hz 1 / 2 and the spin-projection noise limit is estimated as 1.1 fT / Hz 1 / 2 . Also, a magnetometer system with the stable coated cell is identified, which demonstrates the potential for achieving relatively stable magnetometer sensitivity without precisely controlling the cell temperature. The long coherence lifetime and the broad operating temperature range expand the potential applications of quantum memory and other quantum sensors such as atomic clocks. [ABSTRACT FROM AUTHOR]

We have observed a transition from single to double hysteresis of nuclear spin polarization (NSP) with increasing magnetic field in a single InAlAs self-assembled quantum dot, which means the birth of a third stable branch that depends on the field strength. This NSP transition behavior could not be reproduced by standard model calculations using a fixed electron–nuclear spin correlation time τ c under different external field conditions. By introducing the field dependence of τ c , we were able to successfully reproduce the observed NSP transition. This finding on the phenomenological description of the magnetic field dependence will be a future highlight of τ c . [ABSTRACT FROM AUTHOR]

The second-order nonlinear Hall effect in 8-Pmmn monolayer borophene under the influence of an out-of-plane electric field and intrinsic spin–orbit interaction is reported. This unconventional response sensitive to the breaking of discrete and crystal symmetries can be tuned by the applied electric field, which can vary the bandgap induced by spin–orbit coupling. It is described by a Hall conductivity tensor that depends quadratically on the applied electric field. We find that the nonlinear Hall effect strongly depends on the spin polarization. In particular, it exhibits out of the phase character for spin-up and spin-down states. Remarkably, it undergoes a phase flip in the spin-up state at a large out-of-plane electric field that generates a staggered sublattice potential greater than the spin–orbit interaction strength. It is shown that the nonlinear Hall effect in the system originates from the broken inversion symmetry that plays an indispensable role in developing finite Berry curvature and its relevant dipole moment. It is found that at zero temperature, the nonlinear Hall response is maximal when the Fermi energy is twice the bandgap parameter and vanishes at large Fermi energies. Notably, the peak of nonlinear Hall response shifts to lower Fermi energies at finite temperature. [ABSTRACT FROM AUTHOR]

High-performance and stable spintronic devices have garnered considerable attention in recent years. Based on first-principle and Monte Carlo calculations, we demonstrate that under reasonable carrier doping, H-VSe2 exhibits 100% spin polarization, a magnetic anisotropy energy of 581 μeV, a tunable easy-axis, and a Curie temperature of 330 K. Moreover, Dzyaloshinskii–Moriya interactions in H-VSe2 and magnetic hysteresis loops are determined theoretically for the first time, which provides more precise and comprehensive descriptions of its magnetic properties under finite temperatures and external magnetic field. This work suggests that H-VSe2 is a powerful candidate for spintronic devices, and it provides solid theoretical support for future experiments. [ABSTRACT FROM AUTHOR]

The interactions between the electronic magnetic moment and the nuclear spin moment, i.e., magnetic hyperfine (HF) interactions, play an important role in understanding electronic properties of magnetic systems and in realizing platforms for quantum information science applications. We investigate the HF interactions for atomic systems and small molecules, including Ti or Mn, by using Fermi–Löwdin orbital (FLO) based self-interaction corrected (SIC) density-functional theory. We calculate the Fermi contact (FC) and spin-dipole terms for the systems within the local density approximation (LDA) in the FLO-SIC method and compare them with the corresponding values without SIC within the LDA and generalized-gradient approximation (GGA), as well as experimental data. For the moderately heavy atomic systems (atomic number Z ≤ 25), we find that the mean absolute error of the FLO-SIC FC term is about 27 MHz (percentage error is 6.4%), while that of the LDA and GGA results is almost double that. Therefore, in this case, the FLO-SIC results are in better agreement with the experimental data. For the non-transition-metal molecules, the FLO-SIC FC term has the mean absolute error of 68 MHz, which is comparable to both the LDA and GGA results without SIC. For the seven transition-metal-based molecules, the FLO-SIC mean absolute error is 59 MHz, whereas the corresponding LDA and GGA errors are 101 and 82 MHz, respectively. Therefore, for the transition-metal-based molecules, the FLO-SIC FC term agrees better with experiment than the LDA and GGA results. We observe that the FC term from the FLO-SIC calculation is not necessarily larger than that from the LDA or GGA for all the considered systems due to the core spin polarization, in contrast to the expectation that SIC would increase the spin density near atomic nuclei, leading to larger FC terms. [ABSTRACT FROM AUTHOR]

Magnetic materials with high negative spin polarization have been sought as a building block to increase the design freedom and performance of spintronics devices. In this paper, we investigate negative spin polarization of Mn2VGa Heusler alloy in current-perpendicular-to-plane giant magnetoresistance (CPP-GMR) devices. We fabricated an epitaxial CPP-GMR stack consisting of Mn2VGa/Ag/CoFe with L21 ordering in the Mn2VGa layer and observed negative magnetoresistance (MR), which provided evidence of negative spin polarization. The MR ratio depended on thermal treatments (deposition at an elevated temperature and post-annealing), because these processes affected the ordering, roughness, and magnetic properties of Mn2VGa. The maximum MR ratio reached −1.8% at room temperature and −3.0% at low temperatures, representing the highest among the negative MR values in pseudo-spin-valve CPP-GMR devices despite the underestimation due to an incomplete antiparallel magnetization configuration. These findings demonstrate the potential of Mn2VGa for a material with high negative spin polarization. [ABSTRACT FROM AUTHOR]

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]

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]

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]

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]

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]

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]

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]

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]

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]

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]

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]

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]

The experimental efficiency has been a central concern for time-consuming experiments. Spin- and angle-resolved photoemission spectroscopy (spin-resolved ARPES) is renowned for its inefficiency in spin-detection, despite its outstanding capability to directly determine the spin-polarized electronic properties of materials. Here, we investigate the potential enhancement of the efficiency of spin-resolved ARPES experiments through the integration of measurement informatics. We focus on a representative topological insulator Bi 2 Te 3 , which has well-understood spin-polarized electronic states. We employ Gaussian process regression (GPR) to assess the accumulation of spin polarization information using an indicator known as the GPR score. Our analyses based on the GPR model suggest that the GPR score can serve as a stopping criterion for spin-resolved ARPES experiments. This criterion enables us to conduct efficient spin-resolved ARPES experiments, significantly reducing the time costs by 5-10 times, compared to empirical stopping criteria. [ABSTRACT FROM AUTHOR]

Using low and optimized magnetic field along with electric field is a novel strategy to facilitate electrochemical nitrite reduction reaction (NO2RR). Herein, the magnetic field assisted electrocatalytic ammonia synthesis employing spin‐thrusted β‐MnPc at 95 mT magnetic field is explored. The calculated rate of ammonia generation is 16603.4 µg h−1 mgcat−1, which is almost twice that of the nonpolarized manganese phthalocyanine (MnPc) catalyst. Additionally, the Faradaic efficiency (FE) at –0.9 V versus RHE is found to be 92.9%, significantly higher compared to the nonpolarized MnPc catalyst. In presence of external magnetic field, MnPc catalysts provide a better electron transfer channel which results in a lower charge transfer resistance and hence better electrochemical performances. Density functional theory (DFT) result further verifies that magnetic field induced β‐MnPc has a lower potential barrier (0.51 eV) for the protonation of NO* than nonpolarized β‐MnPc (1.08 eV), which confirms the enhanced electrochemical nitrite reduction to ammonia. [ABSTRACT FROM AUTHOR]

In this study, we present results of a comprehensive computational and experimental study of CoFeVAl and CoFeV0.5Mn0.5Al Heusler alloys. It is shown that while CoFeVAl exhibits a fairly large degree of spin polarization, this material is not half-metallic due to the presence of the vanadium spin-down states at the Fermi level. However, replacing 50% of vanadium with manganese results in a nearly half-metallic transition, largely due to the shift of the Fermi level towards occupied states. Moreover, the half-metallicity of CoFeV0.5Mn0.5Al is rather robust in a wide range of considered mechanical strain and under experimentally observed B2-type atomic disorder, thus making this alloy potentially suitable for practical spintronic applications. Both considered alloys exhibit ferromagnetic alignment at larger lattice constants, aside from a relatively small magnetic moment of vanadium which is anti-aligned with the magnetic moments of Co, Fe and Mn. We have synthesized both CoFeVAl and CoFeV0.5Mn0.5Al alloys in cubic structure with some structural disorder using arc melting and annealing. The structural and magnetic properties of the synthesized CoFeV0.5Mn0.5Al alloy are in good agreement with the theoretical calculations but vary slightly from the parent compound. [ABSTRACT FROM AUTHOR]

Two-dimensional (2D) ferromagnetic and antiferromagnetic second-order topological insulators (SOTIs) coexisting with valley polarization have received increasing attention recently, while 2D valley-polarized ferrimagnetic (ferri-valley) SOTI has not been reported yet. In this work, we propose an effective six-band tight-binding model based on structural symmetry to confirm the possibility of coexistence of ferrimagnetism, second-order topological corner states, and valley polarization in 2D systems, and predict Mo2CSCl monolayer as the robust 2D ferri-valley SOTI with good structural stability, considerable Curie temperature estimated to be 100 K, and distinct valley polarization up to 109 meV under out-of-plane exchange field based on our model and first-principles calculations. Also, we find that the spin polarization direction of corner states combined with valley polarization can be controlled by switching the direction of the magnetization direction using an external magnetic field. These findings of the combination of intrinsic ferrimagnetism, second-order topological properties, and valley polarization in single 2D materials provide an ideal platform for practical applications in multifield-control spintronic devices. [ABSTRACT FROM AUTHOR]

ABSTRACT This investigation explores the characteristics of electrostatic surface plasma waves within the framework of a spin‐polarized quantum plasma. Utilizing the spin‐polarized quantum hydrodynamic model and incorporating essential elements like Fermi pressure and Bohm potential, we derive the dispersion relation governing surface plasma waves at a plasma–vacuum interface. Through Fourier decomposition of the hydrodynamic model, we establish the dispersion relation that outlines the behavior of surface plasmons under conditions of small amplitude. Quantum effects, encompassing degenerate pressure, and Bohm potential are considered with specific attention given to the spin polarization effect, treating spin up, and spin down electrons as distinct species. The resulting dispersion relation demonstrates that, regardless of the degree of spin matching, Bohm potential significantly alters the phase speed in the limit of a large wave vector. Increasing spin mismatch in the quantum plasma leads to a decrease in the phase speed of the surface mode for a fixed value of the plasmonic coupling parameter H$$ H $$. Our findings bear relevance to graphene‐based plasmonic systems, aligning with some of the observations reported in Gao et al. (2013) and Guo et al. (2019). [ABSTRACT FROM AUTHOR]

In this work, the effects of magnetic proximity coupling on electronic structures, valley polarization and magneto-crystal anisotropy of VI3/WSe2 heterostructure are studied in detail based on density functional theory. The results show that the spin-valley polarization characters of WSe2 monolayer can be induced by the proximity effect of ferromagnetic VI3 monolayer. Based on the effective Hamiltonian k ⋅ p model, a large valley polarization of 8.7 meV is observed, which is mainly contributed by the SOC effect and not magnetic exchange field. Meanwhile, the magneto-crystal anisotropy of VI3 layer is also obviously altered from the [100] to [001] magnetic axis compared to the isolated VI3 monolayer. The reduction in the interlayer space strengths the W–V atomic coupling, resulting in a significant increase in the spin and valley polarization. Compression strain shows weakening effect on the valley polarization, while the tensile strain largely enhances the valley polarization of VI3/WSe2 heterostructure, which can reach the maximum value of 29.1 meV at the tensile strain of 8%. The V spin direction (θ) has significant effect on valley polarization of WSe2 layer, which is positively correlated with the magnetization strength of V atom in the vertical direction. Furthermore, constructing the VI3/WSe2/VI3 sandwich heterostructure can induce a larger valley polarization, which can reach a maximum value of 32.4 meV. These results indicate that the VI3/WSe2 heterostructure is a potential candidate for valleytronics. [ABSTRACT FROM AUTHOR]

The Rashba spin–orbit coupling (RSOC) effect on the polarization and shot noise properties in a strained WSe2 multiple barrier structure is studied by transfer-matrix technique. The results indicate that the spin-dependent Fano factor depends on the strain and RSOC strength with oscillatory evolution. Thus, the value of Fano factor with spin rotation can be tuned mechanically and by an external electric field. Also, Fano factor shows high sensitivity to the number of electrostatic barriers in strained WSe2 multiple barrier structure. Meanwhile, in a strained WSe2 multiple barrier structure both sign and value of the valley and spin polarizations could be adjusted by tuning both RSOC and strain strength. These findings show that a WSe2 multiple barrier structure under strain and RSOC can be useful for future spintronics, straintronic and valleytronic devices. [ABSTRACT FROM AUTHOR]

Magnetic field effects have received widespread attention due to their ability to enhance the process of water splitting at multiple scales. However, a systematic and comprehensive understanding of the source of the magnetic effect and the magnetic modulation of magnetic catalysts is lacking. This perspective focuses on recent advancements in harnessing external magnetic field to improve electrocatalytic water splitting and suggests future directions. First, the mechanism of several magnetic effects and their effects on water splitting are elaborated in detail, including the magnetohydrodynamic effect, magnetothermal effect, spin polarization effect, and magnetoresistance effect. Then, the classification and construction strategies of magnetic effect catalysts are summarized, primarily divided into single metal/alloy catalysts, metal oxide-based catalysts, and other magnetic catalysts. Finally, the challenges and potential perspective of magnetic field-enhanced water splitting are discussed, including mechanism study, in situ characterization, and multi-field synergy effects. [ABSTRACT FROM AUTHOR]

Electron spin polarization (ESP) refers to the alignment of electron spins in a specified direction, with burgeoning research underscoring its pivotal role in enhancing rechargeable batteries. This review delves into the theoretical underpinnings of ESP and its intricate connection to the performance of rechargeable batteries, elucidating its potential to augment charge/discharge efficiency, elevate energy density, and refine overall battery functionality. The review further encompasses an overview of experimental methodologies employed to probe ESP in rechargeable battery systems, spotlighting seminal discoveries from contemporary studies and evaluating the hurdles and prospects linked to its practical applications. The profound advantages of ESP for rechargeable batteries are underscored, suggesting that harnessing this phenomenon can empower researchers and engineers to develop batteries with superior energy storage capacities, swifter charging rates, and extended cycle lifespans. Such advancements can expedite the adoption of electric vehicles and the seamless integration of renewable energy sources into power grids, among other high‐energy‐demand applications. In conclusion, this review offers invaluable perspectives on rechargeable batteries through the lens of ESP, with the insights presented here expected to catalyze further research and innovation in the energy storage sector, thereby advancing the development of sustainable and efficient rechargeable battery technologies. [ABSTRACT FROM AUTHOR]

Ab initio calculations based on density functional theory with the PBEsol method were utilized to examine the influence of hydrogen passivation, vacancies, and dopants on the electronic and magnetic properties of zigzag MgO nanoribbons with a width of w = 6 (6Z-MgONR). Calculations suggested that the 6Z-MgONR–2H configuration, which lacked magnetism and exhibited metallic characteristics, was the most stable configuration. Herein, this configuration with intrinsic defects and impurities were deeply considered. Finds revealed that individual VMg and VO vacancies induced magnetic moments of 0.624 μB and 0 μB, respectively. The calculated formation energy indicated that the occurrence of a single VMg was energetically favored than a single VO. Moreover, the three oxygen atoms adjacent to vacancy displayed inconsistent spin polarization directions, resulting in smaller magnetic moments than bulk MgO. Upon the introduction of Li or N impurities, LiMg under O-rich conditions exhibited the lowest formation energy. This was accompanied by an increase in total magnetic moments to 1.435 μB, which was significantly higher in the case of Mg vacancy. The corresponding spin-resolved charge density clearly demonstrated that the spin polarization was strongly localized at the right edge passivation of H atoms, with a minor contribution from the O atoms closest to the right edge H atoms. The NO/6Z-MgONR–2H configuration also exhibited total magnetic moments of 1.872 μB, but it had a substantially higher defect formation energy compared to the LiMg/6Z-MgONR–2H system. [ABSTRACT FROM AUTHOR]

Nanoscale-engineered surfaces induce regulated strain in atomic layers of 2D materials that could be useful for unprecedented photonics applications and for storing and processing quantum information. Nevertheless, these strained structures need to be investigated extensively. Here, we present texture-induced strain distribution in single-layer WS2 (1L-WS2) transferred over Si/SiO2 (285 nm) substrate. The detailed nanoscale landscapes and their optical detection are carried out through Atomic Force Microscopy, Scanning Electron Microscopy, and optical spectroscopy. Remarkable differences have been observed in the WS2 sheet localized in the confined well and at the periphery of the cylindrical geometry of the capped engineered surface. Raman spectroscopy independently maps the whole landscape of the samples, and temperature-dependent helicity-resolved photoluminescence (PL) experiments (off-resonance excitation) show that suspended areas sustain circular polarization from 150 K up to 300 K, in contrast to supported (on un-patterned area of Si/SiO2) and strained 1L-WS2. Our study highlights the impact of the dielectric environment on the optical properties of two-dimensional (2D) materials, providing valuable insights into the selection of appropriate substrates for implementing atomically thin materials in advanced optoelectronic devices. [ABSTRACT FROM AUTHOR]

The strongly interacting system created in ultrarelativistic nuclear collisions behaves almost as an ideal fluid with rich patterns of the velocity field exhibiting strong vortical structure. Vorticity of the fluid, via spin-orbit coupling, leads to particle spin polarization. Due to the finite orbital momentum of the system, the polarization on average is not zero. It depends on the particle momenta reflecting the spatial variation of the local vorticity. In the last few years, this field experienced a rapid growth due to experimental discoveries of the global and local polarizations. Recent measurements triggered further development of the theoretical description of the spin dynamics and suggestions of several new mechanisms for particle polarization. In this review, we focus mostly on the experimental results. We compare the measurements with the existing theoretical calculations but try to keep the discussion of possible underlying physics at the qualitative level. Future measurements and how they can help to answer open theoretical questions are also discussed. We pay a special attention to the employed experimental methods, as well as to the detector effects and associated corrections to the measurements. [ABSTRACT FROM AUTHOR]

The intricate lithium polysulfides (LiPSs) shuttle and uncontrollable lithium dendrite growth critically hinder the commercialization of lithium−sulfur (Li−S) batteries. The rational and orderly assignment of multi‐electron induced flow is the critical link in sulfer redox reaction. Herein, the yolk‐shell Fe3O4/FeP@C heterostructure nanoreactors are fabricated to modulate electronic structure, including spin‐related charge behavior and orbital orientation control, which can demonstrate the interaction between catalytic activity and spin‐state conformation. The orbital spin splitting of Fe3O4/FeP@C induces the electron transition from low‐spin to high‐spin, where the non‐degenerate orbitals contribute to energy level up‐shift, guiding electron migration from FeP to Fe3O4, and activating more electronic states in 3d orbitals. Spin polarization guides electron flow and induces sulfur closed‐loop conversion, which are confirmed by DFT simulations and in situ Raman. Hence, the electrochemical performances are remarkable at ultra‐high current density and sulfur loading. Even an initial specific capacity of 928.5 mAh g−1 of a Li−S pouch cell reveals the practical prospect of Fe3O4/FeP@C/PP separator. The Li//Li symmetric cell cycles steadily for 4000 h, confirming the interlayer simultaneously promotes sulfur evolution kinetics and sieves lithium ions. This work deciphers the principles of spin‐orbit coupling, achieving the topological modulation of “charge−spin−orbit” toward electrocatalysts. [ABSTRACT FROM AUTHOR]

Although the ultrahigh theoretical energy density and cost‐effectiveness, lithium–sulfur (Li‐S) batteries suffer from sluggish conversion kinetics and the shuttling effect of soluble lithium polysulfides (LiPSs). Herein, conductive hexagonal cobalt‐organic framework (Co‐HTP) nanosheets are anchored in situ on carboxyl graphene (CG) substrates and serve as host catalysts to modulate the polysulfide redox. Substantial characterizations identify that the local coordination environment of the quadrilateral Co–N4 units transforms into an asymmetric penta‐coordinated O–Co–N4 with axial Co─O coordination, which triggers spin polarization and remarkable electron delocalization of Co 3d orbital. The higher spin state and lower local electron density of the O–Co–N4 sites induce more active electronic states in Co‐HTP/CG and facilitate orbital hybridization with polysulfides to form more stable bond orders. Such optimized electronic structure significantly accelerates redox kinetics and enhances the adsorption strength of polysulfides. These merit the lithium–sulfur battery based on Co‐HTP/CG with a high reversible capacity, impressive rate capability, and prolonged cycling performance over 500 cycles. This work will enrich the design philosophy of modulating the spintronic structure of electrocatalysts for advanced Li–S batteries and beyond. [ABSTRACT FROM AUTHOR]

Transition metal oxides (TMOs) are promising cathode materials for aqueous zinc ion batteries (ZIBs), however, their performance is hindered by a substantial Hubbard gap, which limits electron transfer and battery cyclability. Addressing this, we introduce a heteroatom coordination approach, using triethanolamine to induce axial N coordination on Mn centers in MnO2, yielding N‐coordinated MnO2 (TEAMO). This approach leverages the change of electronegativity disparity between Mn and ligands (O and N) to disrupt spin symmetry and augment spin polarization. This enhancement leads to the closure of the Hubbard gap, primarily driven by the intensified occupancy of the Mn eg orbitals. The resultant TEAMO exhibit a significant increase in storage capacity, reaching 351 mAh g−1 at 0.1 A g−1. Our findings suggest a viable strategy for optimizing the electronic structure of TMO cathodes, enhancing the potential of ZIBs in energy storage technology. [ABSTRACT FROM AUTHOR]

Transition metal oxides (TMOs) are promising cathode materials for aqueous zinc ion batteries (ZIBs), however, their performance is hindered by a substantial Hubbard gap, which limits electron transfer and battery cyclability. Addressing this, we introduce a heteroatom coordination approach, using triethanolamine to induce axial N coordination on Mn centers in MnO2, yielding N‐coordinated MnO2 (TEAMO). This approach leverages the change of electronegativity disparity between Mn and ligands (O and N) to disrupt spin symmetry and augment spin polarization. This enhancement leads to the closure of the Hubbard gap, primarily driven by the intensified occupancy of the Mn eg orbitals. The resultant TEAMO exhibit a significant increase in storage capacity, reaching 351 mAh g−1 at 0.1 A g−1. Our findings suggest a viable strategy for optimizing the electronic structure of TMO cathodes, enhancing the potential of ZIBs in energy storage technology. [ABSTRACT FROM AUTHOR]

Quantum technologic and spintronic applications require reliable material platforms that enable significant and long‐living spin polarization of excitations, the ability to manipulate it optically in external fields, and the possibility to implement quantum correlations between spins, i.e., entanglement. Here it is demonstrated that these conditions are met in bulk crystals of lead halide perovskites. A giant optical orientation of 85% of excitons, approaching the ultimate limit of unity, in FA0.9Cs0.1PbI2.8Br0.2 crystals is reported. The exciton spin orientation is maintained during the exciton lifetime of 55 ps resulting in high circular polarization of the exciton emission. The optical orientation is robust to detuning of the excitation energy up to 0.3 eV above the exciton resonance and remains larger than 20% up to detunings of 0.9 eV. It evidences pure chiral selection rules and suppressed spin relaxation of electrons and holes, even with large kinetic energies. The exciton and electron–hole recombinations are distinguished by means of the spin dynamics detected via coherent spin quantum beats in magnetic field. Further, electron–hole spin correlations are demonstrated through linear polarization beats after circularly polarized excitation. These findings are supported by atomistic calculations. All‐in‐all, the results establish lead halide perovskite semiconductors as suitable platform for quantum technologies. [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]

Manipulation of the magnetization by spin‐orbit torque (SOT) stands as a crucial advancement in spintronics due to its merits in energy‐efficient and high‐speed operation. However, the conventional SOT devices involving a heavy metal/ferromagnet cannot deterministically switch the perpendicularly magnetized ferromagnet without an external magnetic field, which hinders its practical implementation. Here, room temperature field‐free switching for perpendicularly magnetized ferromagnets is demonstrated using spin currents with the out‐of‐plane spin polarization induced by noncollinear antiferromagnets L12‐Mn3Ir. Both in‐plane and out‐of‐plane spin polarizations are observed, and the tilting angle of the spin polarization is estimated to be ≈10°. The spin Hall conductivity of out‐of‐plane spin is 1.43 × 104 ћ/2e·Ω−1m−1, which is the largest among several 2D and antiferromagnetic materials, including WTe2, RuO2, and Mn3GaN. Furthermore, field‐free SOT switching is demonstrated with an ns‐current pulse, and the current density is comparable with the reported values of the field‐assisted pulse switching. This work paves the way for employing noncollinear antiferromagnets for wafer‐scale spintronic device applications. [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]

The present study explored the impacts of dysprosium (Dy³⁺) doping on the structure, optical, and magnetic characteristics of CuDy x Fe 2-x O 4 nanospinel ferrites synthesized via a hydrothermal method. X-ray diffraction revealed a tetragonal spinel matrix with increasing Dy³⁺ content, accompanied by a secondary Dy 2 O 3 phase at higher dopant levels for x ≥ 0.1. Crystallite size and microstrain increased with doping, while infrared spectroscopy confirmed the spinel structure and distinct vibrational modes. Interestingly, saturation magnetization displayed a non-monotonic trend, first rising due to spin polarization and cation redistribution, then decreasing with higher Dy³⁺ content attributable to the Dy 2 O 3 phase and larger grains. Coercivity exhibited a maximum at x = 0.2, reflecting the interplay between magnetocrystalline anisotropy, canting angles, and domain wall pinning. These findings highlight the complex interplay between Dy³⁺ doping and the resulting properties, paving the way for tailored CuDy x Fe 2-x O 4 nanospinel ferrites functionalities.. Further research involving advanced techniques and targeted dopant levels holds promise for optimizing properties for diverse technological applications such as magnetic storage, microwave devices, sensors, and hyperthermia treatment. [ABSTRACT FROM AUTHOR]

This research paper explores the structural, electronic, magnetic, elastic, dynamic, and thermoelectric properties of sp-based half-Heusler (HH) RbBaX (X = Si and Ge) compounds using density functional theory (DFT) and the full-potential linearized augmented plane wave (FP-LAPW) method within the WIEN2k software package. We evaluate the exchange correlation potential using two different approaches: The generalized gradient approximation (GGA) and the modified Becke–Johnson approach. We observe that RbBaX (X = Si and Ge) adopts a ferromagnetic configuration based on the analysis of total energy against volume. We establish that these alloys possess a genuine half-metallic character because of the full spin polarization observed at the Fermi level in their electronic spectrum. Both compounds under investigation have a total magnetic moment of 1.00 μ B, in agreement with the Slater–Pauling principle. The Born stability criteria for cubic structures and phonon dispersion patterns confirm the mechanical and dynamic stability of RbBaX (X = Si and Ge) alloys. The thermoelectric properties reveal a p-type semiconductor nature, characterized by significant positive Seebeck values. The thermoelectric figure of merit (ZT) calculated for both alloys at 300 K approaches unity, highlighting their remarkable thermoelectric efficiency. [ABSTRACT FROM AUTHOR]

The link of an antenna dye with an electron spin converter, in this case naphthalenediimide and C60, produces a system with a rich photophysics including the detection of more than one triplet state on the long timescale (tens of μs). Beside the use of optical spectroscopies in the ns and in the fs time scale, we used time‐resolved Electron Paramagnetic Resonance (TREPR) to study the system evolution following photoexcitation. TREPR keeps track of the formation path of the triplet states through specific spin polarization patterns observed in the spectra. The flexibility of the linker and solvent polarity play a role in favouring either electron transfer or energy transfer processes. [ABSTRACT FROM AUTHOR]

Hyperpolarization has become a powerful tool to enhance the sensitivity of magnetic resonance. A universal tool to hyperpolarize small molecules in solution, however, has not yet emerged. Transferring hyperpolarized, labile protons between molecules is a promising approach towards this end. Therefore, hydrogenative parahydrogen-induced polarization (PHIP) was recently proposed as a source to polarize exchanging protons (PHIP-X). Here, we identified four key components that govern PHIP-X: adding the spin order, polarizing the labile proton, proton exchange, and polarization of the target nucleus. We investigated the last two steps experimentally and using simulations. We found optimal exchange rates and field cycling methods to polarize the target molecules. We also investigated the influence of spin relaxation of exchanging protons on the target polarization. It was found experimentally that transferring the polarization from protons directly bound to the target X-nucleus (here 13C) of lactate and methanol using a pulse sequence was more efficient than applying a corresponding sequence to the labile proton. Furthermore, varying the concentrations of the transfer and target molecules yielded a distinct maximum 13C polarization. We believe this work will further help to understand and optimize PHIP-X towards a broadly applicable hyperpolarization method. Hyperpolarization has become a powerful tool to enhance the sensitivity of NMR analyses, whereby hydrogenative parahydrogen-induced polarization with exchanging protons could broaden its applicability. Here, the authors identify four key components that govern the polarization of exchanging protons, and propose optimal exchange rates and field cycling methods to polarize target molecules. [ABSTRACT FROM AUTHOR]