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The present study probes the effect of cation distributions in the structural, optical, electronic, and magnetic properties of mixed-valent inverse-spinel NiCo2O4 (NCO) nanoparticles (NPs). NCO NPs were prepared using the sol–gel combustion method and the grain size was obtained in the magnetic exchange length range assumed to be from single-ion anisotropy. The Raman and photoluminescence spectroscopies confirm the presence of an inverse-spinel structure with different oxidation states, and vibrating sample magnetometry clarifies the existence of ferromagnetism with the presence of magnetic anisotropy among the cations. These NPs annealed at a higher grain-growth temperature accumulate ferrimagnetic properties and produce magneto-crystalline anisotropy making NCO an assuring material for spintronic applications. A detailed x-ray absorption spectroscopy and x-ray magnetic circular dichroism studies reveal an indestructible correlation between the distribution of the present cations and the element-specific origin of ferrimagnetic behavior. Ni is found to be accountable for the magnetic moment and electronic conduction, whereas Co is associated mainly with the generation of the magnetic anisotropy even in the polycrystalline NP form. This describes the anti-ferromagnetic coupling between Co and Ni ions that is pivotal in demonstrating the exchange interaction between these cations. The above result signifies the site-dependent cation valence states for the magnetic properties, and the extent of growing conditions are related to such cation-site dysfunction. This depicts further tunability in NCO as a functional oxide material. [ABSTRACT FROM AUTHOR]

The burgeoning fields of spintronics and topological electronics require materials possessing a unique combination of properties: ferromagnetism, metallicity, and chemical stability. SrRuO3 (SRO) stands out as a compelling candidate due to its exceptional combination of these attributes. However, understanding its behavior under tensile strain, especially its thickness-dependent changes, remains elusive. This study employs machine-learning-assisted molecular beam epitaxy to investigate tensile-strained SRO films with thicknesses from 1 to 10 nm. This work complements the existing focus on compressive-strained SRO, opening a new avenue for exploring its hitherto concealed potential. Using soft x-ray magnetic circular dichroism, we uncover an intriguing interplay between film thickness, electronic structure, and magnetic properties. Our key findings reveal an intensified localization of Ru 4d t2g-O 2p hybridized states at lower thicknesses, attributed to the weakened orbital hybridization. Furthermore, we find a progressive reduction of magnetic moments for both Ru and O ions as film thickness decreases. Notably, a non-ferromagnetic insulating state emerges at a critical thickness of 1 nm, marking a pivotal transition from the metallic ferromagnetic phase. These insights emphasize the importance of considering thickness-dependent properties when tailoring SRO for next-generation spintronic and topological electronic devices. [ABSTRACT FROM AUTHOR]

In this work, we combine the concepts of magnetic circular dichroism, nanocavities, and magneto-optical hyperbolic metamaterials (MO-HMMs) to demonstrate an approach for sensing down to a few molecules. Our proposal comprises a multilayer MO-HMM with a square, two-dimensional arrangement of nanocavities. The magnetization of the system is considered in polar configuration, i.e., in the plane of polarization and perpendicular to the plane of the multilayer structure. This allows for magneto-optical chirality to be induced through the polar magneto-optical Kerr effect, which is exhibited by reflected light from the nanostructure. Numerical analyses under the magnetization saturation condition indicate that magnetic circular dichroism peaks can be used instead of reflectance dips to monitor refractive index changes in the analyte region. Significantly, we obtained a relatively high sensitivity value of S = 40 nm/RIU for the case where refractive index changes are limited to the volume inside nanocavities, i.e., in the limit of a few molecules (or ultralow concentrations), while a very large sensitivity of S = 532 nm/RIU is calculated for the analyte region distributed along the entire superstrate layer. [ABSTRACT FROM AUTHOR]

Pointed magnetic elements are introduced as an improvement upon rectangular strips currently employed in composite element magnetic barcodes. The coercivity of these elements, as measured using the magneto-optic Kerr effect, is found to strictly adhere to a single power law relationship with the element width, where the power law exponent is dependent on the length of the pointed region and takes values between − 0.98 and − 0.91. The steeper gradients here, along with the absence of the crossover region seen in rectangular devices, present these structures as a strict improvement in terms of potential device applications. These improvements are found to be present for all structures where the pointed region is as long as, or longer than, the magnetic element is wide. The remanent magnetization configuration, imaged using photo-emission microscopy with contrast from x-ray magnetic circular dichroism (XMCD-PEEM), is compared to the results of micromagnetic simulations. It is found to cant inward in the pointed section of the strip, aligning with the edges of the point, pinning the magnetization and giving a consistent magnetization reversal behavior for all element widths investigated. [ABSTRACT FROM AUTHOR]

Correlated band theory implemented as a combination of the relativistic density functional theory with exact diagonalization [DFT+U(ED)] of the Anderson impurity term with Coulomb repulsion U in the 5f shell is applied to the magnetic field polarized state of . We demonstrate that the DFT+U(ED) approach provides a good agreement with very recent x-ray absorbtion near edge structure (XANES) and x-ray magnetic circular dichroism (XMCD) experiments. The branching ratio for the edge transitions of uranium, and the valence spin-orbit interaction per hole were evaluated in a perfect agreement with the XANES. The orbital-to-spin moment ratio is calculated with DFT+U(ED) within the range of values extracted from XMCD data. The uranium atom 5f-shell ground state with 33 of and 58 of configurations is determined. Both XMCD and DFT+U(ED) point out the intermediate valence of uranium as well as itinerant-localized dichotomy in . [ABSTRACT FROM AUTHOR]

Structural chirality and magnetism, when intertwined, can have profound implications on materials properties. Using X-ray imaging and spectroscopic measurements that leverage the natural and magnetic circular dichroic effects present in magnetized chiral crystal structures, we probe the interplay between chirality and magnetism across the field-induced spin-flop transition of Dy ferroborate, DyFe 3 ( BO 3 ) 4 . Deconvolution of natural and magnetic circular dichroic signals at the Fe K and Dy L 2 , 3 absorption edges of the non-centrosymmetric structure was enabled by use of tunable temperature and magnetic field, providing access to element-specific magnetic information across the spin-flop transition. The magnetic response of Fe and Dy sublattices was found to be independent of domain chirality. The chiral domains were robust against both the (chirality preserving) R32 to P3 1 21/P3 2 21 structural phase transition at 280 K, and application of magnetic field up to 4 Tesla. A third flavor of X-ray dichroism, magneto-chiral dichroism, was not detected within the accuracy of our measurements. The absence of significant Fe magnetization along the screw, c-axis for the magnetic field strength used in this study, together with non-linear coupling of magnetic field to electric polarization across the spin-flop transition, may hinder observation of magneto-chiral dichroic effects in this system. [ABSTRACT FROM AUTHOR]

Multiferroic materials have been intensively pursued to achieve the mutual control of electric and magnetic properties. The breakthrough progress in 2D magnets and ferroelectrics encourages the exploration of low-dimensional multiferroics, which holds the promise of understanding inscrutable magnetoelectric coupling and inventing advanced spintronic devices. However, confirming ferroelectricity with optical techniques is challenging in 2D materials, particularly in conjunction with antiferromagnetic orders in single- and few-layer multiferroics. Here, we report the discovery of 2D vdW multiferroic with out-of-plane ferroelectric polarization in trilayer NiI2 device, as revealed by scanning reflective magnetic circular dichroism microscopy and ferroelectric hysteresis loops. The evolution between ferroelectric and antiferroelectric phases has been unambiguously observed. Moreover, the magnetoelectric interaction is directly probed by magnetic control of the multiferroic domain switching. This work opens up opportunities for exploring multiferroic orders and multiferroic physics at the limit of single or few atomic layers, and for creating advanced magnetoelectronic devices. The authors find the coexistence of ferroelectric and antiferroelectric states induced by chiral degeneracy in helical magnetic order in trilayer NiI2, along with the emergence of exotic magnetoelectric coupling. [ABSTRACT FROM AUTHOR]

ZnO films grown on a glass substrate through the magnetron sputtering were subjected to ion implantation of Ni+ and Ag+with different irradiation doses. The resulting ZnO: Ag and ZnO: Ni films were studied using optical and magneto-optical spectroscopy. Magnetic circular dichroism (MCD) spectra for the samples were analyzed along with MCD spectra for nickel and silver nanoparticles (NPs). The MCD data for Co-doped ZnO films was also considered. It has been found that MCD spectrum shape reflects different polarization states of charge carriers in the samples, as well as their magnetic behavior. In addition, it has been established that MCD spectroscopy can serve as a tool for the detection of Ni and Ag nanoparticles in matrices of ZnO: Ni and ZnO: Ag solid solutions. The general pattern of the MCD spectra observed for doped ZnO films in various magnetic and polarized states is expected to apply to other dilute oxides. [ABSTRACT FROM AUTHOR]

The present work reports the magnetic and structural behavior of [Gd/Co]10 multilayers with different Co thickness values, prepared by magnetron sputtering, as a function of thermal annealing. Intermixing is observed with thermal annealing for all the samples; however, complete intermixing is not observed even after annealing at 773 K. Antiparallel alignment of Gd and Co layer magnetization is observed for pristine samples from room temperature X-ray magnetic circular dichroism measurements. Magnetic compensation temperature is found to vary depending on the thickness of Co layers. Temperature-dependent magneto-optical Kerr effect (MOKE) measurements depict the inversion of loops across magnetic compensation temperature for all the pristine samples. However, no signatures of magnetic compensation are observed in the low-temperature MOKE loops for the annealed samples. MOKE loops of the annealed samples exhibit double hysteresis loops. The results are explained in terms of intermixing with annealing. [ABSTRACT FROM AUTHOR]

Magnetic circularly polarized luminescence (MCPL) is a technique based on the differential emission of left and right circularly polarized light induced by a magnetic field. This technique is the emission counterpart of to the widely explored magnetic circular dichroism. In this work, the first demonstration of MCPL is presented in heterometallic lanthanide(III) systems by using two molecular cluster aggregates, {Eu1Tb19} and {Eu3Tb17}. The results presented here indicate the potential that MCPL holds for obtaining highly tuned magneto‐optical materials for various applications, such as anti‐counterfeiting materials. Additionally, the findings suggest that magnetic interactions between the ions modulate the dissymmetry factor, opening the possibility of the development of highly tunable MCPL materials. [ABSTRACT FROM AUTHOR]

Room temperature and solution‐processible spin‐light emitting diodes (spin‐LEDs) are of practical importance since electronic spins act as information carriers for circularly polarized electroluminescence (CP‐EL) generation. The recent boost of quasi‐2D chiral hybrid perovskites (CHPs) has gained unprecedented attention because of the possible spin manipulation via innate chiral‐induced spin‐orbit coupling (CISOC) without involving cumbersome spin injection from ferromagnets. Herein, a unique method is developed using chiral ionic liquids (CILs) as antisolvents for fabricating highly reproducible and stable lead‐bromide thin films based single junction spin‐LEDs. With this, the chirality is successfully transferred into the perovskites with outstanding chiroptical properties and improved film crystallinities. More than 75% photoluminescent quantum yields (PLQY) and 13% CP‐EL have been achieved. The existence of chiral‐induced spin selectivity (CISS) is proved and a large degree of polarized spin current (Pspin${{{\bm{P}}}_{{{\bf spin}}}}$) of ≈80% with a long spin lifetime exceeding 1.0 ns is attained. Further their magneto‐chiroptical effects are explored through magnetic circular dichroism (MCD) and magneto‐photoluminescence (MPL). The method opens a new avenue for the development of CHPs and high‐performance single junction spin‐LEDs. [ABSTRACT FROM AUTHOR]

The present study is focused on the investigation at 400 K of the tetragonal-rutile phase of Cr-doped VO2 (CVO) thin films grown by pulsed laser deposition. Synchrotron-based x-ray measurements of both the surface-sensitive total electron yield (TEY) and bulk-sensitive total fluorescence yield (TFY) modes were used to investigate the pristine and Cr-doped VO2 (5%, 10%, 20%, and 30% of atomic weight). The structural analysis and purity of the crystalline phase of the as-deposited films are manifested via grazing incidence x-ray diffraction patterns, which confirm the tetragonal-rutile phase. The purity of the phase is also confirmed by the presence of Eg-mode phonons in the Raman spectra and its deconvolution reflects on the oxygen-mediated electronic/vibrational transitional effect. A clear hysteretic behavior obtained through vibrating sample magnetometry strongly suggests the ferromagnetic interaction in the thin films of CVO. The local-electronic property of the samples is examined using x-ray absorption spectroscopy (XAS) in TEY and TFY modes where the difference in the configured helicity photons resulted in the fine spectra of x-ray magnetic circular dichroism (XMCD). XAS and XMCD measurements performed at V L2,3 and Cr L2,3 edges explicitly demonstrate the ferromagnetism in the thin films of CVO. The strong hybridization between V 3d and Cr 3d states with O 2p states is evident from the spectra of the O K-edge, resulting in the onset of the cation-pair formation V5+–Cr3+, which is ferromagnetic by means of double-exchange interaction. The theoretical calculation of density functional theory made upon Vienna ab initio simulation package suggests that CVO is in a mixed state of a ferromagnetic-insulator and a half-metallic ferromagnet. [ABSTRACT FROM AUTHOR]

NiCo2O4 (NCO) films grown on MgAl2O4 (001) substrates have been studied using magnetometry and x-ray magnetic circular dichroism based on x-ray absorption spectroscopy and spin-polarized inverse photoemission spectroscopy with various thicknesses down to 1.6 nm. The magnetic behavior can be understood in terms of a layer of optimal NCO and an interfacial layer (1.2 ± 0.1 nm), with a small canting of magnetization at the surface. The thickness dependence of the optimal layer can be described by the finite-scaling theory with a critical exponent consistent with the high perpendicular magnetic anisotropy. The interfacial layer couples antiferromagnetically to the optimal layer, generating exchange-spring styled magnetic hysteresis in the thinnest films. The non-optimal and measurement-speed-dependent magnetic properties of the interfacial layer suggest substantial interfacial diffusion. [ABSTRACT FROM AUTHOR]

In this work, we present a computational approach that is able to incorporate vibrational effects in the computations of magnetic circular dichroism (MCD) spectra. The method combines our previous implementations to model absorption as well as fluorescence and phosphorescence spectra in the framework of excited state dynamics with a new technique to calculate MCD intensities, where molecular orientational averages are treated via semi-numerical quadrature. The implementation relies on a path integral approach that is employed to compute nuclear dynamics under the harmonic oscillator approximation (accounting for the nuclear potential energy surface) together with quasi-degenerate perturbative theory (to include the perturbation of an external magnetic field). We evaluate our implementation with a selected molecular set consisting of five aromatic organic molecules, namely, 1,4-benzoquinone, naphthalene, 2-naphthylamine, 2-naphthaldehyde, and benzene; we also included the MnO4− and the [Co(NH3)6]3+ transition metal complexes. This set is used to validate the ability of the approach to compute MCD A- and B-terms in conjunction with time-dependent density functional theory. The computed intensities are discussed in terms of the overall quality of the electronic structure treatments, vibrational modes, and the quality of the nuclear Hessians. It is shown that in the cases in which the potential energy surface is accurately represented, electric dipole-forbidden transitions are vibrationally activated, producing intensities relative to the dipole-allowed transitions in the same order of magnitude as the experimental measurements. [ABSTRACT FROM AUTHOR]

Mn4N/(Mn,Cu)4N epitaxial bilayer structures with (Mn,Cu)4N compositions below and above the magnetization compensation composition were prepared on SrTiO3(001) substrates by molecular beam epitaxy. The thickness of the (Mn,Cu)4N layer was fixed at approximately 20 nm, while that of the Mn4N layer was changed from 7.5 to 19.6 nm. Cross-sectional elemental mapping proved that the diffusion of Cu from the (Mn,Cu)4N layer to the Mn4N layer was negligible. The magnetization curves showed that the magnetic moments of Mn4N and (Mn,Cu)4N were antiferromagnetically coupled, independent of the Mn4N film thickness, indicating a synthetic ferrimagnetic structure. The dependence of magnetic order on Mn4N film thickness was confirmed by surface-sensitive measurements using polar magneto-optical Kerr effect and x-ray magnetic circular dichroism. This is due to the change in the layer with dominant magnetization and the strength of the antiferromagnetic coupling. The temperature dependence of the anomalous Hall effect showed that the antiferromagnetic coupling was retained in the Mn4N(7.5 nm)/(Mn,Cu)4N(22.4 nm) structure over a wide temperature range of 10–350 K. [ABSTRACT FROM AUTHOR]

The energetic disorder induced by fluctuating liquid environments acts in opposition to the precise control required for coherence-based sensing. Overcoming fluctuations requires a protected quantum subspace that only weakly interacts with the local environment. We report a ytterbium complex that exhibited an ultranarrow absorption linewidth in solution at room temperature with a full width at half maximum of 0.625 milli–electron volts. Using spectral hole burning, we measured an even narrower linewidth of 410 pico–electron volts at 77 kelvin. Narrow linewidths allowed low-field magnetic circular dichroism at room temperature, used to sense Earth-scale magnetic fields. These results demonstrated that ligand protection in lanthanide complexes could substantially diminish electronic state fluctuations. We have termed this system an “atomlike molecular sensor” (ALMS) and proposed approaches to improve its performance. [ABSTRACT FROM AUTHOR]

Correlating data from optical, structural, and theoretical methods allows the properties of highly faceted Cd2SnO4 (CTO) inverted spinel plasmonic semiconductor nanocrystals (PSNCs) to be fully evaluated. The use of Sn(II) in the colloidal reaction for CTO results in reproducible octahedral PSNCs with an aspect ratio of 1.30. Correlating extinction spectra with magnetic circular dichroism yields a carrier density (n = 5.19 × 1019 cm−3) and carrier effective mass (m* = 0.022me) respectively. 113Cd and 119Sn solid‐state NMR experiments show clear evidence of metallic‐like carriers in CTO NCs based upon the observation of Knight shifts. These data suggest that carrier formation in CTO arises from Sn antisite occupation of octahedral Cd sites (SnCd). From a broader perspective, the results point to wide‐bandgap spinels as being an important but understudied class of plasmonic PSNCs. [ABSTRACT FROM AUTHOR]

Cytochrome c (CytC), a one-electron carrier, transfers electrons from complex bc1 to cytochrome c oxidase (CcO) in the electron-transport chain. Electrostatic interaction with the partners, complex bc1 and CcO, is ensured by a lysine cluster near the heme forming the Universal Binding Site (UBS). We constructed three mutant variants of mitochondrial CytC with one (2Mut), four (5Mut), and five (8Mut) Lys->Glu substitutions in the UBS and some compensating Glu->Lys substitutions at the periphery of the UBS for charge compensation. All mutants showed a 4–6 times increased peroxidase activity and accelerated binding of cyanide to the ferric heme of CytC. In contrast, decomposition of the cyanide complex with ferrous CytC, as monitored by magnetic circular dichroism spectroscopy, was slower in mutants compared to WT. Molecular dynamic simulations revealed the increase in the fluctuations of Cα atoms of individual residues of mutant CytC compared to WT, especially in the Ω-loop (70–85), which can cause destabilization of the Fe...S(Met80) coordination link, facilitation of the binding of exogenous ligands cyanide and peroxide, and an increase in peroxidase activity. It was found that only one substitution K72E is enough to induce all these changes, indicating the significance of K72 and the Ω-loop (70–85) for the structure and physiology of mitochondrial CytC. In this work, we also propose using a ferro-ferricyanide buffer as a substrate to monitor the peroxidase activity of CytC. This new approach allows us to determine the rate of peroxidase activity at moderate (200 µM) concentrations of H2O2 and avoid complications of radical formation during the reaction. [ABSTRACT FROM AUTHOR]

The rapidly emerging field of 2D magnetic materials has garnered significant attention due to its fascinating physical properties and wide‐ranging potential applications. This review highlights the importance of magneto‐optical interactions as a crucial tool for both studying and modulating 2D magnets. It offers a comprehensive survey of current research concerning magneto‐optical interactions in 2D magnetic materials, encompassing the magneto‐optical Kerr effect, reflection magnetic circular dichroism, second‐harmonic generation, photoluminescence, inelastic light scattering, and time‐resolved spectroscopy. This review discusses how these techniques provide insights into the properties of 2D magnets, enabling exploration of magnetic phase transitions, lattice alterations, spin dynamics, as well as their responses to external fields. Moreover, it emphasizes the modulation of magnetic properties by photo‐stimulation and offers a brief outlook on this swiftly developing field. [ABSTRACT FROM AUTHOR]

Time-resolved X-ray magnetic circular dichroism under the effects of ferromagnetic resonance (FMR), known as X-ray ferromagnetic resonance (XFMR) measurements, enables direct detection of precession dynamics of magnetic moment. Here we demonstrated XFMR measurements and Bayesian analyses as a quantitative probe for the precession of spin and orbital magnetic moments under the FMR effect. Magnetization precessions in two different Pt/Ni-Fe thin film samples were directly detected. Furthermore, the ratio of dynamical spin and orbital magnetic moments was evaluated quantitatively by Bayesian analyses for XFMR energy spectra around the Ni L 2 , 3 absorption edges. Our study paves the way for a microscopic investigation of the contribution of the orbital magnetic moment to magnetization dynamics. [ABSTRACT FROM AUTHOR]

Nanoscale structural and electronic heterogeneities are prevalent in condensed matter physics. Investigating these heterogeneities in 3D has become an important task for understanding material properties. To provide a tool to unravel the connection between nanoscale heterogeneity and macroscopic emergent properties in magnetic materials, scanning transmission X‐ray microscopy (STXM) is combined with X‐ray magnetic circular dichroism. A vector tomography algorithm has been developed to reconstruct the full 3D magnetic vector field without any prior noise assumptions or knowledge about the sample. Two tomographic scans around the vertical axis are acquired on single‐crystalline Nd2Fe14B pillars tilted at two different angles, with 2D STXM projections recorded using a focused 120 nm X‐ray beam with left and right circular polarization. Image alignment and iterative registration have been implemented based on the 2D STXM projections for the two tilts. Dichroic projections obtained from difference images are used for the tomographic reconstruction to obtain the 3D magnetization distribution at the nanoscale. [ABSTRACT FROM AUTHOR]

Quintet oxoiron(IV) intermediates are often invoked in nonheme iron enzymes capable of performing selective oxidation, while most well-characterized synthetic model oxoiron(IV) complexes have a triplet ground state. These differing spin states lead to the proposal of a two-state reactivity model, where the complexes cross from the triplet to an excited quintet state. However, the energy of this quintet state has never been measured experimentally. Here, magnetic circular dichroism is used to assign the singlet and triplet excited states in a series of triplet oxoiron(IV) complexes. These transition energies are used to determine the energies of the quintet state via constrained fitting of 2p3d resonant inelastic x-ray scattering. This allowed for a direct correlation between the quintet energies and substrate C─H oxidation rates. [ABSTRACT FROM AUTHOR]

Superparamagnetic CoPt alloy nanoparticles were synthesized via a wet chemical method and exhibited intense magnetic circular dichroism (MCD) in the UV–visible range. The dissymmetry factor of MCD, gMCD, for the CoPt nanoparticles was 0.034 at room temperature in a magnetic field of ±1.6 T. The MCD responses may be due to plasmonic circular currents generated in the metallic CoPt nanoparticles by circularly polarized light. The responses were higher than those of the Co nanoparticles, likely due to the chemical stability and spin–orbit coupling. [ABSTRACT FROM AUTHOR]

Various noncollinear spin textures and magnetic phases have been predicted in twisted two-dimensional CrI3 due to competing ferromagnetic (FM) and antiferromagnetic (AFM) interlayer exchange from moiré stacking—with potential spintronic applications even when the underlying material possesses a negligible Dzyaloshinskii–Moriya or dipole–dipole interaction. Recent measurements have shown evidence of coexisting FM and AFM layer order in small-twist-angle CrI3 bilayers and double bilayers. Yet, the nature of the magnetic textures remains unresolved and possibilities for their manipulation and electrical readout are unexplored. Here, we use tunneling magnetoresistance to investigate the collective spin states of twisted double-bilayer CrI3 under both out-of-plane and in-plane magnetic fields together with detailed micromagnetic simulations of domain dynamics based on magnetic circular dichroism. Our results capture hysteretic and anisotropic field evolutions of the magnetic states and we further uncover two distinct non-volatile spin textures (out-of-plane and in-plane domains) at ≈1° twist angle, with a different global tunneling resistance that can be switched by magnetic field. Twisted 2D magnets provide a rich playground for potential spintronic device architectures. Here, the authors use tunneling magnetoresistance measurements to investigate the collective spin states of twisted double bilayer CrI3 in various configurations, providing evidence of non-volatile spin textures. [ABSTRACT FROM AUTHOR]

We present the synthesis and magneto-thermal properties of carborane-based lanthanide metal-organic frameworks (MOFs) with the formula {[(Ln)3(mCB-L)4(NO3)(DMF)n]·Solv}, where Ln = Dy or Tb, characterized by dc and ac susceptibility, X-ray absorption spectroscopy (XAS), X-ray magnetic circular dichroism (XMCD) and heat capacity measurements. The MOF structure is formed by polymeric 1D chains of Ln ions with three different coordination environments (Ln1, Ln2, Ln3) running along the b-axis, linked by carborane-based linkers thus to provide a 3D structure. Static magnetic measurements reveal that these MOFs behave at low temperature as a system of S* = 1/2 Ising spins, weakly interacting ferromagnetically along the 1D polymeric chain (J*/kB = +0.45 K (+0.5 K) interaction constant estimated for Dy-MOF (Tb-MOF)) and coupled to Ln ions in adjacent chains through dipolar antiferromagnetic interactions. The Dy MOF exhibits slow relaxation of magnetization through a thermally activated process, transitioning to quantum tunneling of the magnetization at low temperatures, while both compounds exhibit field-induced relaxation through a very slow, direct process. The maximum magnetic entropy changes (-ΔSmaxm) for an applied magnetic field change of 2-0 T are 5.71 J kg-1 K-1 and 4.78 J kg-1 K-1, for Dy and Tb MOFs, respectively, while the magnetocaloric effect (MCE) peak for both occurs at T ~ 1.6 K, approximately double that for the Gd counterpart. [ABSTRACT FROM AUTHOR]

We present herein the synthesis of novel pseudo‐metalla‐carbaporphyrinoid species (1M: M=Pd and Pt) achieved through the inner coordination of palladium(II) and platinum(II) with an acyclic N‐confused tetrapyrrin analogue. Despite their tetrapyrrole frameworks being small, akin to well‐known porphyrins, these species exhibit an unusually narrow HOMO–LUMO gap, resulting in an unprecedentedly low‐energy absorption in the second near‐infrared (NIR‐II) region. Density functional theory (DFT) calculations revealed unique dπ‐pπ‐conjugated electronic structures involving the metal dπ‐ligand pπ hybridized molecular orbitals of 1M. Magnetic circular dichroism (MCD) spectroscopy confirmed distinct electronic structures. Remarkably, the complexes feature an open‐metal coordination site in the peripheral NN dipyrrin site, forming hetero‐metal complexes (1Pd‐BF2 and 1Pt‐BF2) through boron difluoride complexation. The resulting hetero metalla‐carbaporphyrinoid species displayed further redshifted NIR‐II absorption, highly efficient photothermal conversion efficiencies (η; 62–65 %), and exceptional photostability. Despite the challenges associated with the theoretical and experimental assessment of dπ‐pπ‐conjugated metalla‐aromaticity in relatively larger (more than 18π electrons) polycyclic ring systems, these organometallic planar tetrapyrrole systems could serve as potential molecular platforms for aromaticity‐relevant NIR‐II dyes. [ABSTRACT FROM AUTHOR]

Human alphaherpesvirus 1 (HSV-1) is a significantly widespread viral pathogen causing recurrent infections that are currently incurable despite available treatment protocols. Studies have highlighted the potential of antimicrobial peptides sourced from Vespula lewisii venom, particularly those belonging to the mastoparan family, as effective against HSV-1. This study aimed to demonstrate the antiviral properties of mastoparans, including mastoparan-L [I5, R8], mastoparan-MO, and [I5, R8] mastoparan, against HSV-1. Initially, Vero cell viability was assessed in the presence of these peptides, followed by the determination of antiviral activity, mechanism of action, and dose-response curves through plaque assays. Structural analyses via circular dichroism and nuclear magnetic resonance were conducted, along with evaluating membrane fluidity changes induced by [I5, R8] mastoparan using fluorescence-labeled lipid vesicles. Cytotoxic assays revealed high cell viability (>80%) at concentrations of 200 µg/mL for mastoparan-L and mastoparan-MO and 50 µg/mL for [I5, R8] mastoparan. Mastoparan-MO and [I5, R8] mastoparan exhibited over 80% HSV-1 inhibition, with up to 99% viral replication inhibition, particularly in the early infection stages. Structural analysis indicated an α-helical structure for [I5, R8] mastoparan, suggesting effective viral particle disruption before cell attachment. Mastoparans present promising prospects for HSV-1 infection control, although further investigation into their mechanisms is warranted. [ABSTRACT FROM AUTHOR]

We present an implementation of the B term of Magnetic Circular Dichroism (MCD) within the Algebraic Diagrammatic Construction (ADC) scheme of the polarization propagator and its Intermediate State Representation. As illustrative results, the MCD spectra of the ADC variants ADC(2), ADC(2)-x, and ADC(3) of the molecular systems uracil, 2-thiouracil, 4-thiouracil, purine, hypoxanthine 1,4-naphthoquinone, 9,10-anthraquinone, and 1-naphthylamine are computed and compared with results obtained by using the Resolution-of-Identity Coupled-Cluster Singles and Approximate Doubles method, with literature Time-Dependent Density Functional Theory results, and with available experimental data. [ABSTRACT FROM AUTHOR]

The spectroscopic g-factor of epitaxial thin film Yttrium Iron Garnet (YIG) has been studied using a combination of ferromagnetic resonance spectroscopy and x-ray magnetic circular dichroism. The values obtained by the two techniques are found, within experimental error, to be in agreement using Kittel's original derivation for the g-factor. For an insulating material with an entirely Fe3+ configuration, a spin mixing correction to Kittel's derivation of the spectroscopic g-factor, as recently shown by Shaw et al. [Phys. Rev. Lett. 127, 207201 (2021)] for metallic systems, is not required and demonstrates that the spin mixing parameter is small in YIG due to negligible spin–orbit coupling. [ABSTRACT FROM AUTHOR]

The appropriate arrangement of near‐infrared (NIR) chromophores allows for the modification of the peak wavelength in the NIR region and efficient use of NIR light. However, the preparation of novel NIR chromophores using simple procedures remains a formidable challenge. Herein, we report the synthesis of ball‐shaped ruthenium complex oligomers. The metal complexes can be synthesized in a single step and interact strongly with NIR light. Alkyne‐substituted low‐symmetry ball‐shaped ruthenium complexes were synthesized and subjected to Eglinton coupling to obtain dehydro[12] and [18]annulene‐fused dimers and trimers. Fine‐tuning of the reaction conditions led to the selective synthesis of the target oligomers. NMR spectroscopy confirmed that the 18π‐aromatic and 12π‐antiaromatic properties of the annulene influenced the ruthenium complex chromophore, and magnetic circular dichroism spectroscopy showed changes in the electronic structure of their excited state owing to molecular‐symmetry differences. The absorption coefficient in the NIR region of the absorption spectra of the oligomers increased significantly, supporting the efficient use of light by oligomerization. The formation of oligomers using ball‐shaped metal complexes is a simple and effective strategy for controlling NIR optical properties. [ABSTRACT FROM AUTHOR]

Magneto-ionic gating, a procedure that enables the modulation of materials' magnetic properties by voltage-driven ion motion, offers alternative perspectives for emerging low-power magnetic storage and spintronic applications. Most previous studies in all-solid-state magneto-ionic systems have focused on the control of interfacial magnetism of ultrathin (i.e., 1–3 nm) magnetic films, taking advantage of an adjacent ionic conducting oxide, usually GdOx or HfOx, that transports functional ionic species (e.g., H+ or O2−). Here, we report on room-temperature OFF–ON ferromagnetism by solid-state magneto-ionics in relatively thick (25 nm) patterned CoOx films grown on an yttria-stabilized zirconia (YSZ) layer, which acts as a dielectric to hold electric field and as an O2− ion reservoir. Upon negatively biasing, O2− ions from the CoOx tend to migrate toward the YSZ gate electrode, leading to the gradual generation of magnetization (i.e., OFF-to-ON switching of a ferromagnetic state). X-ray absorption and magnetic circular dichroism studies reveal subtle changes in the electronic/chemical characteristics, responsible for the induced magnetoelectric effects in such all-oxide heterostructures. Recovery of the initial (virtually non-magnetic) state is achieved by application of a positive voltage. The study may guide future development of all-solid-state low-power CMOS-compatible magneto-ionic devices. [ABSTRACT FROM AUTHOR]

The article discusses the use of ultrafast photoemission spectroscopy and photon engineering techniques in the study of quantum materials. These techniques allow scientists to observe the development of electronic band structures and their occupancy over time, providing insights into non-equilibrium characteristics. The National Synchrotron Radiation Research Center in Taiwan is working on enhancing time-resolved spectroscopic methodologies, including the development of a time-resolved photoemission spectroscopy system and a time-resolved angle-resolved photoemission spectroscopy system. These systems aim to deepen our understanding of the electronic and dynamic characteristics of substances and their relationship with fundamental physical attributes. The article highlights the design and specifications of the Tr-ARPES setup, including the laser source, optics, and photon flux generation. The system offers high energy and temporal resolution, making it a powerful tool for studying quantum materials and driving innovation in various scientific and technological fields. [Extracted from the article]

We theoretically demonstrate a scheme to generate circularly polarized (CP) isolated attosecond pulses (IAPs) with tunable helicity using a polarization gating laser field interacting with the CO molecule. The results show that a broadband CP supercontinuum is produced from the oriented CO molecule, which supports the generation of an IAP with an ellipticity of 0.98 and a duration of 90 as. Furthermore, the helicity of the generated harmonics and IAP can be effectively controlled by modulating the laser field and the orientation angle of the CO molecule. Our method will advance research on chiral-specific dynamics and magnetic circular dichroism on the attosecond timescale. [ABSTRACT FROM AUTHOR]

The present study is focused on the investigation of the distorted tetragonal phase of mixed spinel oxides, due to their technological relevance in the field of electronics, spintronics, magnetism, catalysis, and electrochemical energy storage. Herein, we report on solgel synthesized multivalent cobalt manganites, CoMn2O4 (CMO), and subjected them to a comprehensive analysis to elucidate their physicochemical characteristics at room temperature. Analysis employing powder x-ray diffraction patterns and electron microscopy (including field-emission scanning electron microscopy and high-resolution transmission electron microscopy) results confirmed the formation of a pure and exceptionally crystalline, distorted tetragonal phase of mixed CMO. Synchrotron-based x-ray absorption spectroscopic (XAS) measurements in the total electron yield mode examined local electronic structures affirming the formation of CMO with uncompensated electronic states involving Co2+, Co3+, Mn2+, Mn3+, and Mn4+ cations. Concurrently, XAS and x-ray magnetic circular dichroism analyses revealed antiferromagnetic coupling within Co and Mn sublattices in CMO, indicating the presence of uncompensated electronic states. Vibrating sample magnetometry results demonstrated clear hysteresis behavior, explicitly indicating the coexistence of super-paramagnetic and canted antiferromagnetic characteristics in CMO, as validated through the Langevin function fitting and x-ray magnetic circular dichroism results. The noticeable absence of saturated magnetization confirmed the high degree of spin canting, primarily stemming from the presence of the Yafet–Kittel spin arrangement. [ABSTRACT FROM AUTHOR]

In this work, we introduce a concept to enable dynamic beamforming of terahertz (THz) wavefronts using applied magnetic fields (B). The proposed system exploits the magnetically switchable hyperbolic dispersion of the InSb semiconductor. This phenomenology, combined with diffractive surfaces and magnetic tilting of scattered fields, allows the design of a metasurface that works with either circularly or linearly polarized wavefronts. In particular, we demonstrate numerically that the transmitted beam tilting can be manipulated with the direction and magnitude of B. Numerical results, obtained through the finite element method, are qualitatively supported by semi-analytical results from the generalized dipole theory. Motivated by potential applications in future Tera-WiFi active links, a metasurface is simulated for the working frequency f = 300 GHz. The results indicate that the transmitted field can be actively tuned to point in five different directions with beamforming of ± 45 ∘ , depending on the magnitude and direction of B. In addition to magnetic beamforming, we also demonstrate that our proposal exhibits magnetic circular dichroism, which can also find applications in magnetically tunable THz isolators for one-way transmission/reflection. [ABSTRACT FROM AUTHOR]

Background: Biogeochemical processing of metals including the fabrication of novel nanomaterials from metal contaminated waste streams by microbial cells is an area of intense interest in the environmental sciences. Results: Here we focus on the fate of Ce during the microbial reduction of a suite of Ce-bearing ferrihydrites with between 0.2 and 4.2 mol% Ce. Cerium K-edge X-ray absorption near edge structure (XANES) analyses showed that trivalent and tetravalent cerium co-existed, with a higher proportion of tetravalent cerium observed with increasing Ce-bearing of the ferrihydrite. The subsurface metal-reducing bacterium Geobacter sulfurreducens was used to bioreduce Ce-bearing ferrihydrite, and with 0.2 mol% and 0.5 mol% Ce, an Fe(II)-bearing mineral, magnetite (Fe(II)(III)2O4), formed alongside a small amount of goethite (FeOOH). At higher Ce-doping (1.4 mol% and 4.2 mol%) Fe(III) bioreduction was inhibited and goethite dominated the final products. During microbial Fe(III) reduction Ce was not released to solution, suggesting Ce remained associated with the Fe minerals during redox cycling, even at high Ce loadings. In addition, Fe L2,3 X-ray magnetic circular dichroism (XMCD) analyses suggested that Ce partially incorporated into the Fe(III) crystallographic sites in the magnetite. The use of Ce-bearing biomagnetite prepared in this study was tested for hydrogen fuel cell catalyst applications. Platinum/carbon black electrodes were fabricated, containing 10% biomagnetite with 0.2 mol% Ce in the catalyst. The addition of bioreduced Ce-magnetite improved the electrode durability when compared to a normal Pt/CB catalyst. Conclusion: Different concentrations of Ce can inhibit the bioreduction of Fe(III) minerals, resulting in the formation of different bioreduction products. Bioprocessing of Fe-minerals to form Ce-containing magnetite (potentially from waste sources) offers a sustainable route to the production of fuel cell catalysts with improved performance. [ABSTRACT FROM AUTHOR]

Ferritins are multimeric cage‐forming proteins that play a crucial role in cellular iron homeostasis. All H‐chain‐type ferritins harbour a diiron site, the ferroxidase centre, at the centre of a 4 α‐helical bundle, but bacterioferritins are unique in also binding 12 hemes per 24 meric assembly. The ferroxidase centre is known to be required for the rapid oxidation of Fe2+ during deposition of an immobilised ferric mineral core within the protein's hollow interior. In contrast, the heme of bacterioferritin is required for the efficient reduction of the mineral core during iron release, but has little effect on the rate of either oxidation or mineralisation of iron. Thus, the current view is that these two cofactors function in iron uptake and release, respectively, with no functional overlap. However, rapid electron transfer between the heme and ferroxidase centre of bacterioferritin from Escherichia coli was recently demonstrated, suggesting that the two cofactors may be functionally connected. Here we report absorbance and (magnetic) circular dichroism spectroscopies, together with in vitro assays of iron‐release kinetics, which demonstrate that the ferroxidase centre plays an important role in the reductive mobilisation of the bacterioferritin mineral core, which is dependent on the heme‐ferroxidase centre electron transfer pathway. [ABSTRACT FROM AUTHOR]

In a superconductor/ferromagnet hybrid, a magnetically controlled singlet-to-triplet Cooper pair conversion can modulate the superconducting critical temperature. In these triplet superconducting spin valves, such control usually requires inhomogeneous magnetism. However, in the presence of spin–orbit coupling from an interfacial heavy metal layer, the singlet/triplet conversion rate and, thus, critical temperature can be controlled via the magnetization direction of a single homogeneous ferromagnet. Here, we report significantly enhanced controllable pair conversion to a triplet state in a Nb/Pt/Co/Pt superconducting spin valve in which Pt/Co/Pt is homogenously magnetized and proximity-coupled to a superconducting layer of Nb. The Co/Pt interface furthest away from Nb is modified by a sub-nanometer-thick layer of Cu or Au. We argue that the enhancement is most likely associated from an improvement of the Co/Pt interface due to the insertion of Cu and Au layers. Additionally, the higher normalized orbital moments in Au measured using x-ray magnetic circular dichroism shows that increasing spin–orbit coupling enhances the triplet proximity effect—an observation supported by our theoretical calculations. Our results provide a pathway to enhancing triplet pair creation by interface engineering for device development in superspintronics. [ABSTRACT FROM AUTHOR]

In this study, using the Pt/Cr2O3/Pt epitaxial trilayer, we demonstrate the giant voltage modulation of the antiferromagnetic spin reversal and the voltage-induced 180° switching of the Néel vector in maintaining a permanent magnetic field. We obtained a significant modulation efficiency of the switching field, Δμ0HSW/ΔV (Δμ0HSW/ΔE), reaching a maximum of −500 mT/V (−4.80 T nm/V); this value was more than 50 times greater than that of the ferromagnetic-based counterparts. From the temperature dependence of the modulation efficiency, X-ray magnetic circular dichroism measurements and first-principles calculations, we showed that the origin of the giant modulation efficiency relied on the electric field modulation of the net magnetization due to the magnetoelectric effect. From the first-principles calculation and the thickness effect on the offset electric field, we found that the interfacial magnetoelectric effect emerged. Our demonstration reveals the energy-efficient and widely applicable operation of an antiferromagnetic spin based on a mechanism distinct from magnetic anisotropy control. We demonstrate the magnetic-field induced reversal of antiferromagnetic spins and the electric field modulation of the switching field. The modulation efficiency is significantly high, greater than 4 T nm/V, and this giant modulation efficiency is attributed to the magnetoelectric effect of the antiferromagnetic Cr2O3. The magnetoelectric (ME) based mechanism provides a scheme for the energy-efficient, nonvolatile, deterministic 180° switching of the magnetic state in the pure antiferromagnetic (AFM) component. This study represents a great advancement in the AFM-based ME random access memory with ultralow writing power, an inherently fast switching speed and superior robustness to the magnetic state. [ABSTRACT FROM AUTHOR]

The origin of magnetic anisotropy in magnetic compounds is a longstanding issue in materials science, and nonmagnetic ligand ions are considered to contribute little to magnetic anisotropy. Here, we introduce the concept of ligand-driven magnetic anisotropy in a complex transition-metal oxide. We conducted x-ray magnetic circular dichroism spectroscopies at the Ru and O edges in the 4d ferromagnetic metal SrRuO3. Systematic variation of the sample thickness in the range of ≤10 nm allowed us to control the localization of Ru 4d t2g states, which affects the magnetic coupling between the Ru and O ions. We observe that the orbital magnetic moment of the ligand O 2p orbitals induced through the charge transfer to the Ru 4d t2g states becomes anisotropic first, and the anisotropic magnetic moment of Ru and, therefore, the entire system is induced via magnetic coupling between Ru 4d and O 2p orbitals. [ABSTRACT FROM AUTHOR]

The exchange bias effect, pivotal in magnetic data storage and sensing devices, has been observed not only in interfacial regions but also in intrinsic ferromagnetic materials. Here, we have uncovered a robust and stable exchange bias effect within the layered van der Waals (vdW) ferromagnet VI3 employing magnetic circular dichroism microscopy. At 10 K, we observed a significant exchange field of approximately 0.1 T, accompanied by random shifts (positive or negative relative to zero magnetic field) after zero-field cooling. Notably, this effect is effectively controllable after field cooling, with shift direction opposing the applied magnetic field. The presence of strong magnetic anisotropic energy within VI3 results in larger coercivity-bound magnetic domains. These domains dictate the neighboring ferromagnetic alignment and induce shifts in the hysteresis loop. Our study not only contributes to comprehending fundamental nanoscale magnetic interactions but also sheds light on emergent phenomena within layered van der Waals magnets. [ABSTRACT FROM AUTHOR]

2D magnets have recently drawn enormous interest. As an air‐stable A‐type van der Waals antiferromagnet (AFM), CrSBr has attracted great attention but has also led to controversies about its large‐span ordering temperatures. Herein, a systematic study of the magnetic phase transition in single‐crystalline CrSBr with ultrahigh‐quality through surface‐sensitive X‐ray magnetic linear dichroism and X‐ray magnetic circular dichroism measurements combined with vibrating sample magnetometry for characterization of bulk magnetization is reported. The interlayer AFM order of both surface and bulk CrSBr is revealed to maintain a similar Néel temperature within the range of 132–142 K. However, the intralayer ferromagnetic (FM) order of surface CrSBr is found to sustain up to ≈238 K, 70 K higher than the value obtained from the bulk CrSBr, demonstrating a dramatically different surface and bulk Curie temperature in CrSBr. Moreover, a half‐filled t2g electronic state for Cr3+ ions with magnetic moment of ≈3 µB/Cr in CrSBr is clearly identified. These results enrich the understanding of the electronic structure and magnetism in CrSBr, providing this material as a promising building block for future spintronic devices. [ABSTRACT FROM AUTHOR]

Co bis(benzenedithiolate) type complexes have captivated chemists for decades for their interesting geometric and electronic structures and more recently, for their impressive ability to mediate the hydrogen evolution reaction (HER) both photo- and electrocatalytically. However, these complexes have nearly exclusively been characterized in their air-stable Co(III) oxidation states. In this work, Co(II) bis(benzenedichlorodithiolate) was prepared by chemical and electrochemical one-electron reduction. This reduced Co(II) complex was characterized by X-ray crystallography and in-depth spectroscopic studies—including UV-Vis, magnetic circular dichroism, and electron paramagnetic resonance spectroscopy. [Co(II)(Cl2bdt)2]2− is thereby shown to be a square planar complex, with a primarily metal-centered reduction, and an St = 1/2 spin state. This study informs our understanding of the first step in the HER catalytic cycle of Co bis(benzenedithiolate) type complexes and paves the way for future mechanistic studies on this catalyst family. [ABSTRACT FROM AUTHOR]

This work presents a detailed analysis of the performance of X-ray magnetic circular dichroism photoemission electron microscopy (XMCD-PEEM) as a tool for vector reconstruction of magnetization. For this, 360° domain wall ring structures which form in a synthetic antiferromagnet are chosen as the model to conduct the quantitative analysis. An assessment is made of how the quality of the results is affected depending on the number of projections that are involved in the reconstruction process, as well as their angular distribution. For this a self-consistent error metric is developed which allows an estimation of the optimum azimuthal rotation angular range and number of projections. This work thus proposes XMCD-PEEM as a powerful tool for vector imaging of complex 3D magnetic structures. [ABSTRACT FROM AUTHOR]

Orbital currents play a fundamental role in a wide range of transport phenomena. Recently, the discovery of a novel chiral orbital current state in the ferrimagnetic nodal-line semiconductor Mn3Si2Te6 has attracted significant interest, supported by anomalous I–V characteristics and time-dependent bistable switching. However, the direct experimental verifications, combining electrical transport and magnetic measurement, that detect the variation of the magnetic properties vs the current are still rare. Here, we investigate the transport properties of Mn3Si2Te6 and track the current-induced dynamics of the magnetic moment. Reflective magnetic circular dichroism reveals that significant alterations in Mn3Si2Te6 magnetoresistance in response to an electric field are necessarily coupled with a magnetic phase transition, establishing a rare correlation. Our findings indicate the predominance of magnetic chiral orbital currents in the colossal angular magnetoresistance effect, offering a unique platform for advanced studies in orbital magnetism. [ABSTRACT FROM AUTHOR]

Orbital currents play a fundamental role in a wide range of transport phenomena. Recently, the discovery of a novel chiral orbital current state in the ferrimagnetic nodal-line semiconductor Mn3Si2Te6 has attracted significant interest, supported by anomalous I–V characteristics and time-dependent bistable switching. However, the direct experimental verifications, combining electrical transport and magnetic measurement, that detect the variation of the magnetic properties vs the current are still rare. Here, we investigate the transport properties of Mn3Si2Te6 and track the current-induced dynamics of the magnetic moment. Reflective magnetic circular dichroism reveals that significant alterations in Mn3Si2Te6 magnetoresistance in response to an electric field are necessarily coupled with a magnetic phase transition, establishing a rare correlation. Our findings indicate the predominance of magnetic chiral orbital currents in the colossal angular magnetoresistance effect, offering a unique platform for advanced studies in orbital magnetism. [ABSTRACT FROM AUTHOR]

In this work, a time-dependent density functional theory (TD-DFT) scheme for computing optical spectroscopic properties in the framework of linearly and circularly polarized light is presented. The scheme is based on a previously formulated theory for predicting optical absorption and magnetic circular dichroism (MCD) spectra. The scheme operates in the framework of the full semi-classical field–matter interaction operator, thus generating a powerful and general computational scheme capable of computing the absorption, circular dichroism (CD), and MCD spectra. In addition, our implementation includes the treatment of relativistic effects in the framework of quasidegenerate perturbation theory, which accounts for scalar relativistic effects (in the self-consistent field step) and spin–orbit coupling (in the TD-DFT step), as well as external magnetic field perturbations. Hence, this formalism is also able to probe spin-forbidden transitions. The random orientations of molecules are taken into account by a semi-numerical approach involving a Lebedev numerical quadrature alongside analytical integration. It is demonstrated that the numerical quadrature requires as few as 14 points for satisfactory converged results, thus leading to a highly efficient scheme, while the calculation of the exact transition moments creates no computational bottlenecks. It is demonstrated that at zero magnetic field, the CD spectrum is recovered, while the sum of left and right circularly polarized light contributions provides the linear absorption spectrum. The virtues of this efficient and general protocol are demonstrated on a selected set of organic molecules where the various contributions to the spectral intensities have been analyzed in detail. [ABSTRACT FROM AUTHOR]

The intermetallic compound Fe 1 − x Co x Si has a helical magnetic order for 0.05 < x < 0.8 , whereas its orbital angular momentum contributing to the occurrence of a Dzyaloshinskii–Moriya interaction has not yet been verified. We applied soft x-ray magnetic circular dichroism spectroscopy on the Fe L 2 , 3 and Co L 2 , 3 edges below T c for Fe 0.75 Co 0.25 Si such that their orbital magnetic moments m orb were evaluated independently. The dichroic signals provide direct experimental evidence that m orb for both Fe and Co is coupled in a parallel manner with each spin counterpart m spin . The ratio of m orb to m spin is independently estimated as m orb / m spin ∼ 3 % for Fe and 9% for Co. By comparing the average of the two m spin values with the saturated magnetization using a commercial superconducting quantum interference device (SQUID) magnetometer, the hole number in the d bands for both Fe and Co is roughly estimated as approximately 1.5. This suggests that Fe and Co should be arranged closely for stabilizing the ferromagnetic moments. [ABSTRACT FROM AUTHOR]