Determination Of Magnetic Structure Research Articles

Classification of second harmonic generation effect in magnetically ordered materials

The relationship between magnetic order and the second harmonic generation (SHG) effect is a fundamental area of study in condensed matter physics with significant practical implications. In order to gain a clearer understanding of this intricate relation, this study presents a comprehensive classification scheme for the SHG effect in magnetically ordered materials. This framework offers a straightforward approach to connecting magnetic order and the SHG effect. The characteristics of the SHG tensors in all magnetic point groups are studied using the isomorphic group method, followed by a comprehensive SHG effect classification scheme that includes seven types based on the symmetries of the magnetic phases and their corresponding parent phases. In addition, a tensor dictionary containing the SHG and linear magneto-optic (LMO) effect is established. Furthermore, an extensive SHG database of magnetically ordered materials is also built up. This classification strategy exposes an anomalous SHG effect with even characteristics (i.e., invariant) under time-reversal symmetry, which is solely contributed by magnetic structure. Moreover, the proposed classification scheme facilitates the determination of magnetic structures through the SHG effect.

Pmu1a, a novel spider toxin with dual inhibitory activity at pain targets hNaV 1.7 and hCaV 3 voltage-gated channels.

Venom-derived peptides targeting ion channels involved in pain are regarded as a promising alternative to current, and often ineffective, chronic pain treatments. Many peptide toxins are known to specifically and potently block established therapeutic targets, among which the voltage-gated sodium and calcium channels are major contributors. Here, we report on the discovery and characterization of a novel spider toxin isolated from the crude venom of Pterinochilus murinus that shows inhibitory activity at both hNaV 1.7 and hCaV 3.2 channels, two therapeutic targets implicated in pain pathways. Bioassay-guided HPLC fractionation revealed a 36-amino acid peptide with three disulfide bridges named μ/ω-theraphotoxin-Pmu1a (Pmu1a). Following isolation and characterization, the toxin was chemically synthesized, and its biological activity was further assessed using electrophysiology, revealing Pmu1a to be a toxin that potently blocks both hNaV 1.7 and hCaV 3. NMR structure determination of Pmu1a shows an inhibitor cystine knot (ICK) fold that is characteristic of many spider peptides. Combined, these data show the potential of Pmu1a as a basis for the design of compounds with dual activity at the therapeutically relevant hCaV 3.2 and hNaV 1.7 voltage-gated channels.

Determination of Magnetic Structures in Magnetic Microwires with Longitudinally Distributed Magnetic Anisotropy.

We studied the magnetic properties of a glass-covered amorphous microwire that was stress-annealed at temperatures distributed along the microwire length. The Sixtus-Tonks, Kerr effect microscopy and magnetic impedance techniques have been applied. There was a transformation of the magnetic structure across the zones subjected to annealing at different temperatures. The annealing temperature distribution induces the graded magnetic anisotropy in the studied sample. The variety of the surface domain structures depending on the longitudinal location has been discovered. Spiral, circular, curved, elliptic and longitudinal domain structures coexist and replace each other in the process of magnetization reversal. The analysis of the obtained results was carried out based on the calculations of the magnetic structure, assuming the distribution of internal stresses.

A mechanism of platelet integrin αIIbβ3 outside-in signaling through a novel integrin αIIb subunit–filamin–actin linkage

AbstractThe communication of talin-activated integrin αIIbβ3 with the cytoskeleton (integrin outside-in signaling) is essential for platelet aggregation, wound healing, and hemostasis. Filamin, a large actin crosslinker and integrin binding partner critical for cell spreading and migration, is implicated as a key regulator of integrin outside-in signaling. However, the current dogma is that filamin, which stabilizes inactive αIIbβ3, is displaced from αIIbβ3 by talin to promote the integrin activation (inside-out signaling), and how filamin further functions remains unresolved. Here, we show that while associating with the inactive αIIbβ3, filamin also associates with the talin-bound active αIIbβ3 to mediate platelet spreading. Fluorescence resonance energy transfer–based analysis reveals that while associating with both αIIb and β3 cytoplasmic tails (CTs) to maintain the inactive αIIbβ3, filamin is spatiotemporally rearranged to associate with αIIb CT alone on activated αIIbβ3. Consistently, confocal cell imaging indicates that integrin α CT–linked filamin gradually delocalizes from the β CT–linked focal adhesion marker-vinculin likely because of the separation of integrin α/β CTs occurring during integrin activation. High-resolution crystal and nuclear magnetic resonance structure determinations unravel that the activated integrin αIIb CT binds to filamin via a striking α-helix→β-strand transition with a strengthened affinity that is dependent on the integrin-activating membrane environment containing enriched phosphatidylinositol 4,5-bisphosphate. These data suggest a novel integrin αIIb CT–filamin-actin linkage that promotes integrin outside-in signaling. Consistently, disruption of such linkage impairs the activation state of αIIbβ3, phosphorylation of focal adhesion kinase/proto-oncogene tyrosine kinase Src, and cell migration. Together, our findings advance the fundamental understanding of integrin outside-in signaling with broad implications in blood physiology and pathology.

Antiferromagnetism and Structure of Sr1−xBaxFeO2F Oxyfluoride Perovskites

Recently, a series of oxyfluorides, Sr1−xBaxFeO2F with x = 0, 0.25, 0.50, and 0.75 obtained through a novel synthesis route, were characterized by X-ray and neutron powder diffraction (NPD), magnetization measurements, and 57Fe Mössbauer spectroscopy (MS). The diffraction data revealed random occupancy of Sr and Ba atoms at the A-cation site, and a statistical distribution of O and F at the anionic sublattice of the perovskite-like structure specified in space group Pm-3m. MS spectra analysis consistently indicated the presence of Fe3+ ions at B-site, confirming the Sr1−xBaxFeO2F stoichiometry. Magnetic structure determination from the NPD data at room temperature established G-type antiferromagnetic arrangement in all compositions with Fe3+ moments of about 3.5 μB oriented along the c axis. In this study, we present and analyze additional NPD data concerning the low-temperature chemical and magnetic structure of Sr0.5Ba0.5FeO2F (x = 0.5) and SrFeO2F (x = 0). Basically, the three-dimensional G-type magnetic structure is maintained down to 2 K, where it is fully developed with an ordered magnetic moment of 4.25(5) μB/Fe at this temperature for x = 0.5 and 4.14(3) μB/Fe for x = 0. The data processing is complemented with a new approach to analyze the temperature dependence of the magnetic order TN on the lattice parameters, based on the magnetic hyperfine fields extracted from the temperature-dependent MS data.

Machine learning magnetism classifiers from atomic coordinates

SummaryThe determination of magnetic structure poses a long-standing challenge in condensed matter physics and materials science. Experimental techniques such as neutron diffraction are resource-limited and require complex structure refinement protocols, while computational approaches such as first-principles density functional theory (DFT) need additional semi-empirical correction, and reliable prediction is still largely limited to collinear magnetism. Here, we present a machine learning model that aims to classify the magnetic structure by inputting atomic coordinates containing transition metal and rare earth elements. By building a Euclidean equivariant neural network that preserves the crystallographic symmetry, the magnetic structure (ferromagnetic, antiferromagnetic, and non-magnetic) and magnetic propagation vector (zero or non-zero) can be predicted with an average accuracy of 77.8% and 73.6%. In particular, a 91% accuracy is reached when predicting no magnetic ordering even if the structure contains magnetic element(s). Our work represents one step forward to solving the grand challenge of full magnetic structure determination.

Polar magnetization unveiled by polarized neutron diffraction

Polar magnetism is present when ions occupy sites that are not centres of inversion symmetry. Fortunately, such magnetization contributes to neutron scattering that is the bedrock of magnetic structure determinations. Experiments in which the scattered neutron polarization is analysed are not a novelty. Simulations of polarized neutron scattering amplitudes for room temperature haematite (alpha-Fe2O3) demonstrate the wealth of information on offer. Two magnetic motifs distinguished by the orientation of their bulk ferromagnetism are considered. Additionally, the symmetry-inspired simulations challenge a recent claim to have determined the absolute direction of the Dzyaloshinskii-Moriya (D-M) interaction.

Revealing the Symmetry of Materials through Neutron Diffraction

Magnetic materials are used in many devices in everyday life. To control their properties, we must first understand how they are ordered. This can be accomplished through neutron diffraction measurements. However, in many cases, there are too many parameters to determine the structure uniquely. Fortunately, symmetry can greatly constrain the number of parameters. Symmetry can also allow us to determine which physical properties are possible. In this review, I discuss the role of symmetry in magnetic structure determination using neutron diffraction. In this review, I will discuss both representational analysis as well as the magnetic superspace formalism. I will also discuss where the magnetic structure has been critical to understanding the fundamental science of the problem.

Magnetism and magnetic structure determination of a selected (Mn,Co)23B6-compound

The vast compositional space in cubic Cr23C6-type compounds (space group Fm3¯m) opens up possibilities to tune properties by performing substitutions. In this study, the magnetic properties have been explored in a selected (Mn,Co)23B6-compound by the means of synchrotron X-ray diffraction, neutron powder diffraction, magnetometry and electronic structure calculations. Refinements of a structural model based on combined X-ray and neutron diffraction data revealed mixed metal occupancies at all metal positions. However, two sites were richer in Co and the other two showed an abundance of Mn. The magnetic characteristics showed a ferrimagnetic structure below 550 K, with the magnetic moments aligned along the crystallographic c-direction and the magnetic moments on corner atoms having an opposite direction compared to the rest, within the magnetic space group I4∕mm′m′. The total magnetic moments extracted from magnetometry and neutron diffraction data gave similar values at 6 K, 20.1 and 18.2 μB/f.u., respectively. Results from electronic structure calculations are in reasonable agreement with the experimental findings.

Magnetic structure determination of high-moment rare-earth-based laminates

The laminate (Mo${}_{2/3}$Gd${}_{1/3}$)${}_{2}$AlC, based on high-moment Gd, grows as pristine crystals and might exfoliate or be etched into two-dimensional magnets, but its properties are unknown since Gd is a strong neutron absorber. Bypassing this difficulty, the authors succeed in determining the magnetic structure by combining neutron diffraction studies on isostructural compounds with muon spin rotation studies including first-principles site calculations and, most importantly, initial muon spin polarization variations.

GLYCO: a tool to quantify glycan shielding of glycosylated proteins.

Glycans play important roles in protein folding and cell-cell interactions-and, furthermore, glycosylation of protein antigens can dramatically impact immune responses. While there have been attempts to quantify the glycan shielding or coverage of a protein surface, none of the publicly available tools analyzes glycan shielding computationally at an atomistic level. Here, we developed an in silico approach, GLYCO (GLYcan COverage), to quantify the glycan shielding of a protein surface. The software provides insights into glycan-dense/sparse regions of the entire protein surface or a subset of the protein surface. GLYCO calculates glycan shielding from a single coordinate file or from multiple coordinate files, for instance, as obtained from molecular dynamics simulations or by nuclear magnetic resonance spectroscopy structure determination, enabling analysis of glycan dynamics. Overall, GLYCO provides fundamental insights into the glycan shielding of glycosylated proteins. GLYCO is freely available at GitHub (https://github.com/myungjinlee/GLYCO). Supplementary data are available at Bioinformatics online.

MagStREXS: crystallographic software for magnetic structure determination through resonant X-ray magnetic diffraction data

<i>MagStREXS</i>: crystallographic software for magnetic structure determination through resonant X-ray magnetic diffraction data

Developments in FULLPROF for magnetic structure determination in superspace

Developments in <i>FULLPROF</i> for magnetic structure determination in superspace

Relationship between A-site cation and magnetic structure in 3d−5d−4f double perovskite iridates Ln2NiIrO6 ( Ln=La , Pr, Nd)

We report a comprehensive investigation of $L{n}_{2}{\mathrm{NiIrO}}_{6}$ ($Ln=\text{La}$, Pr, Nd) using thermodynamic and transport properties, neutron powder diffraction, resonant inelastic x-ray scattering, and density-functional theory (DFT) calculations to investigate the role of A-site cations on the magnetic interactions in this family of hybrid $3d\text{\ensuremath{-}}5d\text{\ensuremath{-}}4f$ compositions. Magnetic structure determination using neutron diffraction reveals antiferromagnetism for ${\mathrm{La}}_{2}{\mathrm{NiIrO}}_{6}$, a collinear ferrimagnetic Ni and Ir state that is driven to long-range antiferromagnetism upon the onset of Nd ordering in ${\mathrm{Nd}}_{2}{\mathrm{NiIrO}}_{6}$, and a noncollinear ferrimagnetic Ni and Ir sublattice interpenetrated by a ferromagnetic Pr lattice for ${\mathrm{Pr}}_{2}{\mathrm{NiIrO}}_{6}$. For ${\mathrm{Pr}}_{2}{\mathrm{NiIrO}}_{6}$, heat-capacity results reveal the presence of two independent magnetic sublattices, and transport resistivity indicates insulating behavior and a conduction pathway that is thermally mediated. A first principles DFT calculation elucidates the existence of the two independent magnetic sublattices within ${\mathrm{Pr}}_{2}{\mathrm{NiIrO}}_{6}$ and offers insight into the behavior in ${\mathrm{La}}_{2}{\mathrm{NiIrO}}_{6}$ and ${\mathrm{Nd}}_{2}{\mathrm{NiIrO}}_{6}$. Resonant inelastic x-ray scattering is consistent with spin-orbit coupling splitting the ${t}_{2g}$ manifold of octahedral ${\mathrm{Ir}}^{4+}$ into a ${J}_{\mathrm{eff}}=\frac{1}{2}$ and ${J}_{\mathrm{eff}}=\frac{3}{2}$ state for all members of the series considered.

High-resolution time of flight neutron diffraction and magnetization studies of spin reorientation and polar transitions in SmCrO3

Rare-earth chromates have always been of interest due to temperature-induced magnetization reversal and spin-reorientation phase transitions (SRPTs). In orthochromates containing magnetic rare earths, the spin configuration is supposed to undergo a characteristic changeover across the SRPT followed by an independent ordering of rare-earth moments leading to polar order. However, due to the presence of nearly 14% of highly neutron-absorbing isotope $^{149}\mathrm{Sm}$ in natural Sm based compounds, correct magnetic structure determination of ${\mathrm{SmCrO}}_{3}$ through neutron diffraction measurements has been a challenge. In the present study we investigate the pre- and post-SRPT spin configurations in well characterized ${\mathrm{SmCrO}}_{3}$ through time of flight neutron diffraction measurements carried out in zero field at the high-resolution high-flux WISH beam line of ISIS, in the United Kingdom. Magnetization measurement shows a canted antiferromagnetic phase transition at ${T}_{N1}=192\phantom{\rule{0.16em}{0ex}}\mathrm{K}$, giving rise to a weak ferromagnetism, which undergoes a SRPT at 37 K. Rietveld analysis of the neutron powder diffraction data shows that below ${T}_{N1}=192\phantom{\rule{0.16em}{0ex}}\mathrm{K}$ the ${\mathrm{Cr}}^{3+}$ and ${\mathrm{Sm}}^{3+}$ moments order in a $P{b}^{\ensuremath{'}}{n}^{\ensuremath{'}}m$:${\mathrm{\ensuremath{\Gamma}}}_{4}$(${\mathbit{G}}_{\mathbit{x}},{A}_{y},{F}_{Z};{F}_{Z}^{R}$) spin configuration with their tiny ferromagnetic components ${F}_{Z}$ and $\phantom{\rule{0.28em}{0ex}}{F}_{Z}^{R},$ giving rise to weak ferromagnetism. Below 37 K the $P{b}^{\ensuremath{'}}{n}^{\ensuremath{'}}m$:${\mathrm{\ensuremath{\Gamma}}}_{4}$(${\mathbit{G}}_{\mathbit{x}},{A}_{y},{F}_{Z};{F}_{Z}^{R}$) configuration transforms to $Pb{n}^{\ensuremath{'}}{m}^{\ensuremath{'}}:{\mathrm{\ensuremath{\Gamma}}}_{2}$(${F}_{x},{C}_{y},{\mathbit{G}}_{\mathbit{Z}};{F}_{x}^{R},\phantom{\rule{0.16em}{0ex}}{\mathbit{C}}_{\mathbit{y}}^{\mathbit{R}}$) as a result of continuous rotation of ${\mathrm{Cr}}^{3+}$ moments, while approaching SRPT below ${T}_{N1}$. At still lower temperatures the $Pb{n}^{\ensuremath{'}}{m}^{\ensuremath{'}}:{\mathrm{\ensuremath{\Gamma}}}_{2}$(${F}_{x},{C}_{y},{\mathbit{G}}_{\mathbit{Z}};{F}_{x}^{R},\phantom{\rule{0.16em}{0ex}}{\mathbit{C}}_{\mathbit{y}}^{\mathbit{R}}$) phase transforms to polar phases, either the $P{2}_{1}^{\ensuremath{'}}{2}_{1}^{\ensuremath{'}}{2}_{1}:{\mathrm{\ensuremath{\Gamma}}}_{26}$(${C}_{x},{\mathbit{G}}_{\mathbit{y}},{F}_{z};{\mathbit{C}}_{\mathbit{x}}^{\mathbit{R}},\phantom{\rule{0.16em}{0ex}}{A}_{y}^{R},\phantom{\rule{0.16em}{0ex}}{F}_{z}^{R}$) or the $P{n}^{\ensuremath{'}}a{2}_{1}^{\ensuremath{'}}:{\mathrm{\ensuremath{\Gamma}}}_{27}$(${F}_{x},{C}_{y},{\mathbit{G}}_{\mathbit{z}};{F}_{x}^{R},\phantom{\rule{0.16em}{0ex}}{\mathbit{C}}_{\mathbit{y}}^{\mathbit{R}},{G}_{z}^{R}$) phase, as a result of independent antiferromagnetic ordering of ${\mathrm{Sm}}^{3+}$ moments at ${T}_{N2}l4\phantom{\rule{0.16em}{0ex}}\mathrm{K}$ through ${\mathrm{Sm}}^{3+}\text{\ensuremath{-}}{\mathrm{Sm}}^{3+}$ direct interaction. Our result of the transformation of ${\mathrm{SmCrO}}_{3}$ from ${\mathrm{\ensuremath{\Gamma}}}_{4}$ to ${\mathrm{\ensuremath{\Gamma}}}_{2}$ below SRPT is in contradiction with the ${\mathrm{\ensuremath{\Gamma}}}_{1}$(${A}_{x},{\mathbit{G}}_{\mathbit{y}},{C}_{Z};{C}_{z}^{R}$) spin configuration as reported in Tripathi et al. [Phys. Rev. B 96, 174421 (2017)]. This issue has been independently settled through ground-state energy calculation using spin-dependent density functional theory confirming the ${\mathrm{\ensuremath{\Gamma}}}_{2}$ spin configuration to be of lower energy as compared to that of the ${\mathrm{\ensuremath{\Gamma}}}_{1}$. The role of magnetocrystalline anisotropy in the occurrence of SRPT has been discussed.

Helimagnetism in MnBi2Se4 Driven by Spin-Frustrating Interactions Between Antiferromagnetic Chains

We report the magnetic properties and magnetic structure determination for a linear-chain antiferromagnet, MnBi2Se4. The crystal structure of this material contains chains of edge-sharing MnSe6 octahedra separated by Bi atoms. The magnetic behavior is dominated by intrachain antiferromagnetic (AFM) interactions, as demonstrated by the negative Weiss constant of −74 K obtained by the Curie–Weiss fit of the paramagnetic susceptibility measured along the easy-axis magnetization direction. The relative shift of adjacent chains by one-half of the chain period causes spin frustration due to interchain AFM coupling, which leads to AFM ordering at TN = 15 K. Neutron diffraction studies reveal that the AFM ordered state exhibits an incommensurate helimagnetic structure with the propagation vector k = (0, 0.356, 0). The Mn moments are arranged perpendicular to the chain propagation direction (the crystallographic b axis), and the turn angle around the helix is 128°. The magnetic properties of MnBi2Se4 are discussed in comparison to other linear-chain antiferromagnets based on ternary mixed-metal halides and chalcogenides.

Magnetic properties and magnetic structures in R3Ni2In4 (R = Tb–Tm)

The R 3 Ni 2 In 4 (R = Tb–Tm) ternary indides have been investigated by X-ray and neutron powder diffraction as well as magnetometric measurements. The compounds crystallize in the hexagonal Lu 3 Co 2 In 4 -type structure (a lower-symmetry derivative of the ZrNiAl-type one). Er 3 Ni 2 In 4 has been found paramagnetic down to 1.6 K while all other samples order antiferromagnetically below 23.3 K (R = Tb), 9.7 K (R = Dy), 3.3 K (R = Ho) and 3.2 K (R = Tm). The magnetic unit cell in R 3 Ni 2 In 4 (R = Tb, Dy) is doubled along the c-axis with respect to the crystal one (propagation vector k → = [ 0,0 , 1 2 ] ). The magnetic moments lie in the basal plane and form a “triangular” magnetic structure as often found in geometrically frustrated antiferromagnets. The magnetic order in Ho 3 Ni 2 In 4 consists of two components: a commensurate one which is described above ( k → = [ 0,0 , 1 2 ] ) and an incommensurate one ( k → = [ 1 3 , 1 3 , k z ] where k z = 0.271 ( 11 ) at 1.6 K). The magnetic moments of the incommensurate component are inclined at a small angle with respect to the basal plane and form a non-collinear magnetic structure. The magnetic structure in Tm 3 Ni 2 In 4 is a commensurate one ( k → = [ 1 3 , 1 3 , 1 2 ] ) with magnetic moments within the basal plane forming a non-collinear “triangular” structure. A determination of magnetic structures is supported by detailed symmetry analysis. • R 3 Ni 2 In 4 (R = Tb–Tm), except Er 3 Ni 2 In 4 , are found antiferromagnetic at low temperatures. • Er 3 Ni 2 In 4 remains paramagnetic down to 1.6 K. • Only rare earth atoms carry magnetic moments. • In most cases the magnetic moments are confined to the basal plane. • “Triangular” magnetic structures, typical of geometrical frustration, are observed.

Determination of fine magnetic structure of magnetic multilayer with quasi antiferromagnetic layer by using polarized neutron reflectivity analysis

We carried out polarized neutron reflectivity (PNR) analysis to determine the fine magnetic structure of magnetic multilayers with quasi-antiferromagnetic (quasi-AFM) layers realized by 90-deg coupling using two Co90Fe10 layers, and quantitatively evaluated the magnetization of quasi-AFM layers. Two types of samples with different buffer layers, Ru buffer and a NiFeCr buffer, were investigated and the average angles between the respective magnetization of the two Co90Fe10 layers were estimated to be +/− 39 degrees and +/− 53 degrees. In addition, less roughness was found in the NiFeCr buffer sample resulting stronger 90-deg coupling. A perfect quasi-AFM is expected to be realized by a flat interface of the magnetic multilayer.

A new mathematical approach to finding global solutions of the magnetic structure determination problem

Determination of magnetic structure is an important analytical procedure utilized in various fields ranging from fundamental condensed-matter physics and chemistry to advanced manufacturing. It is typically performed using a neutron diffraction technique; however, finding global solutions of the magnetic structure optimization problem represents a significant challenge. Generally, it is not possible to mathematically prove that the obtained magnetic structure is a truly global solution and that no solution exists when no acceptable structure is found. In this study, the global optimization technique called semidefinite relaxation of quadratic optimization, which has attracted much interest in the field of applied mathematics, is proposed to use as a new analytical method for the determination of magnetic structure, followed by the application of polarized neutron diffraction data. This mathematical approach allows avoiding spurious local solutions, decreasing the amount of time required to find a tentative solution and finding multiple solutions when they exist.

On the Robustness of the MnSi Magnetic Structure Determined by Muon Spin Rotation

Muon spin rotation ( μ SR) spectra recorded for manganese silicide MnSi and interpreted in terms of a quantitative analysis constrained by symmetry arguments were recently published. The magnetic structures of MnSi in zero-field at low temperature and in the conical phase near the magnetic phase transition were shown to substantially deviate from the expected helical and conical structures. Here, we present material backing the previous results obtained in zero-field. First, from simulations of the field distributions experienced by the muons as a function of relevant parameters, we confirm the uniqueness of the initial interpretation and illustrate the remarkable complementarity of neutron scattering and μ SR for the MnSi magnetic structure determination. Second, we present the result of a μ SR experiment performed on MnSi crystallites grown in a Zn-flux and compare it with the previous data recorded with a crystal obtained from Czochralski pulling. We find the magnetic structure for the two types of crystals to be identical within experimental uncertainties. We finally address the question of a possible muon-induced effect by presenting transverse field μ SR spectra recorded in a wide range of temperature and field intensity. The field distribution parameters perfectly scale with the macroscopic magnetization, ruling out a muon-induced effect.