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At least 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Low-temperature magnetic structure and lattice response in SmCuAs 2

We investigated the structural and magnetic properties of single-crystalline SmCuAs 2 using high-resolution synchrotron x-ray diffraction and x-ray resonant magnetic scattering (XRMS) at the Sm 𝐿 2 and 𝐿 3 edges. Temperature-dependent diffraction measurements confirm that SmCuAs2 maintains its tetragonal symmetry from room temperature down to 8 K, with lattice parameters showing anomalous behavior below the resistivity minimum (𝑇≈30K). Notably, the c-axis lattice parameter exhibits a plateau and subsequent increase near the Néel temperature, indicating magnetoelastic coupling. XRMS measurements reveal a commensurate antiferromagnetic structure with a propagation vector 𝒒=(0,0,0.5). Our measurement shows that the Sm moments are aligned within the 𝒂𝒃 plane and arranged in a ++−− stacking along the 𝒄 axis. Comparison with related 𝑅⁢𝐸⁢CuAs 2 compounds (RE = Pr, Nd, and Gd) suggests that in-plane moment orientation and associated magnetic frustration play a key role in the emergence of the resistivity minimum. Differences in spin-orbit and magnetoelastic coupling across the series highlight their importance in governing low-temperature transport behavior.

36 MATERIALS SCIENCE↗
NASA NTRS2012

High-Resolution X-Ray Spectroscopy of the Galactic Supernova Remnant Puppis A with the XMM-Newton RGS

We present high-resolution X-ray spectra of cloud-shock interaction regions in the eastern and northern rims of the Galactic supernova remnant Puppis A, using the Reflection Grating Spectrometer onboard the XMM-Newton satellite. A number of emission lines including K(alpha) triplets of He-like N, O , and Ne are clearly resolved for the first time. Intensity ratios of forbidden to resonance lines in the triplets are found to be higher than predictions by thermal emission models having plausible plasma parameters. The anomalous line ratios cannot be reproduced by effects of resonance scattering, recombination, or inner-shell ionization processes, but could be explained by charge-exchange emission that should arise at interfaces between the cold/warm clouds and the hot plasma. Our observations thus provide observational support for charge-exchange X-ray emission in supernova remnants.

Katsuda, Satoru↗
DOE OSTI2026

From Serendipity to Exploration: Synthesis and Properties of PtSiSb

PtSiSb is a compound with covalent Si–Sb bonds, which are relatively rare instances in solid-state materials. The original report on PtSiSb indicates synthetic challenges for the isolation of single-phase samples, as well as potential discrepancies in the predicted electronic structure and experimental transport properties. In this work, we considered PtSiSb as a case study with the objective of demonstrating the importance of synthesis as a bridge between theoretical predictions and experimental properties. Using guidance from in situ powder X-ray diffraction, the synthesis of single-phase polycrystalline samples was developed, allowing further experimental characterization of transport and catalytic properties. Thermal conductivity and heat capacity demonstrated anomalous behavior, indicating an unconventional phonon scattering mechanism in PtSiSb. Charge transport measurements indicated semimetallic behavior. Hydrogen evolution reaction (HER) tests in acidic electrolyte revealed that the PtSiSb cathode needs an overpotential η 10 = 120 mV to achieve a current density j = −10 mA/cm 2 . This is lower activity than elemental Pt but comparable to known and active transition-metal phosphide HER catalysts, such as CoP, with η 10 = 93 mV when measured at identical conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Chiral spin-liquid-like state in pyrochlore iridate thin films

The pyrochlore iridates have become ideal platforms to unravel fascinating correlated and topological phenomena that stem from the intricate interplay among strong spin-orbit coupling, electronic correlations, lattice with geometric frustration, and itinerancy of the 5d electrons. The all-in-all-out antiferromagnetic state, commonly considered as the magnetic ground state, can be dramatically altered in reduced dimensionality, leading to exotic or hidden quantum states inaccessible in bulk. Here, by means of magnetotransport, resonant elastic and inelastic x-ray scattering experiments, we discover an emergent quantum disordered state in (111) Y 2 Ir 2 O 7 thin films (thickness ≤30 nm) persisting down to 5 K, characterized by dispersionless magnetic excitations. The anomalous Hall effect observed below an onset temperature near 125 K corroborates the presence of chiral short-range spin configurations expressed in non-zero scalar spin chirality, breaking the macroscopic time-reversal symmetry. The origin of this chiral state is ascribed to the restoration of magnetic frustration on the pyrochlore lattice in lower dimensionality, where the competing exchange interactions together with enhanced quantum fluctuations suppress any long-range order and trigger spin-liquid-like behavior with degenerate ground-state manifold.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Exploring a New Regime of Molecular Orbital Physics in 4⁢d Cluster Magnets with Resonant Inelastic X-Ray Scattering

Molecular orbital systems with clusters of heavy transition metal (TM) ions are one of the most important classes of model materials for studying the interplay between local physics and effects of itinerancy. Despite a large number of candidates identified in the family of 4⁢d TM materials, an understanding of their physics from competing microscopic energy scales is still missing. Here, we bridge this gap by reporting the first resonant inelastic x-ray scattering (RIXS) measurement on a well-known series of Ru cluster magnets with a 6⁢H-perovskite structure Ba 3 ⁢M⁢Ru 2 ⁢O 9 (M 3+ = In 3+ , Y 3+ , La 3+ ) comprised of Ru dimers. In addition to providing a microscopic explanation for their anomalous magnetic properties, our RIXS measurements combined with theoretical modeling uncover a new regime of molecular orbital physics where the combined effect of large hopping and small spin-orbit coupling results in highly fragile electronic states in the Ru-dimer compounds directly manifested as an abrupt change in the RIXS spectrum accompanying a tiny change in the local structure tuned by the M-site ion. This unique combination of energy scales found only in the 4⁢d but not the 5⁢d cluster magnets highlights the value of these materials as a new platform for studying quantum phase transition involving molecular orbitals.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Orbital inversion and emergent lattice dynamics in infinite layer CaCoO 2

The layered cobaltate CaCoO 2 exhibits a unique herringbone-like structure. Serving as a potential prototype for a new class of complex lattice patterns, we study the properties of CaCoO 2 using X-ray absorption spectroscopy (XAS) and resonant inelastic X-ray scattering (RIXS). Our results reveal a significant inter-plane hybridization between the Ca 4s- and Co 3d- orbitals, leading to an inversion of the textbook orbital occupation of a square planar geometry. Further, our RIXS data reveal a strong low energy mode, with anomalous intensity modulations as a function of momentum transfer close to a quasi-static response. These findings indicate that the newly discovered herringbone structure exhibited in CaCoO 2 may serve as a promising laboratory for the design of materials having strong electronic, orbital and lattice correlations.

Electronic properties and materials↗
NASA NTRS2001

Chandra X-Ray Observations of the Anomalous X-Ray Pulsar 1E 2259+58.6

We present X-ray imaging, timing, and phase resolved spectroscopy of the anomalous X-ray pulsar 1E 2259+58.6 using the Chandra X-ray Observatory. Time resolved X-ray spectra show no significant variation as a function of pulsar spin phase. The phase averaged spectrum is well described by a powerlaw plus blackbody model; we find no evidence for spectral features. We derive a spin period. We have detected a halo beyond the central source, possibly due to dust scattering in the ISM (interstellar matter).

Patel, Sandeep K.↗
DOE OSTI2024

Influence of extended interactions on spin dynamics in one-dimensional cuprates

Quasi-one-dimensional (1D) materials provide a unique platform for understanding the importance and influence of extended interactions on the physics of strongly correlated systems due to their relative structural simplicity and the existence of powerful theoretical tools well-adapted to one spatial dimension. Recently, this was highlighted by anomalous observations in the single-particle spectral function A(q, ω) of 1D cuprate chain compounds, measured by angle-resolved photoemission spectroscopy (ARPES), which were explained by the presence of a long-range attractive interaction. Such an extended interaction should leave its fingerprints on other observables, notably the dynamical spin structure factor S(q, ω), measured by neutron scattering or resonant inelastic x-ray scattering (RIXS). Starting from a simple Hubbard Hamiltonian in 1D and using time-dependent density matrix renormalization group (tDMRG) methods, we show that the presence of long-range attractive coupling, directly through an instantaneous Coulomb interaction V or retarded electron phonon (el-ph) coupling, can introduce significant spectral weight redistribution in S(q, ω) across a wide range of doping. Here, this underscores the significant impact that extended interactions can have on dynamical correlations among particles, and the importance of properly incorporating this influence in modeling. Our results demonstrate that S(q, ω) can provide a sensitive experimental constraint, which complements ARPES measurements, in identifying key interactions in 1D cuprates, beyond the standard Hubbard model.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS2012

On the Extended Emission of the Anomalous X-ray Pulsar IE 1547.0-5408

We present an analysis of the extended emission around the anomalous X-ray pulsar IE 1547.0-5408 using four XMM-Newton observations taken with the source in varying states of outburst as well as in quiescence. We find that the extended emission flux is highly variable and strongly correlated with the flux of the magnetar. Based on this result, as well as on spectral and energetic considerations, we conclude that the extended emission is dominated by a dust-scattering halo and not a pulsar wind nebula (P-VVN), as has been previously argued. We obtain an upper limit on the 2-10 keV flux of a possible PWN of 4.7 x 10(exp -14) erg/s/sq cm, three times less than the previously claimed value, implying an efficiency for conversion of spin-down energy into nebular luminosity of <9 x 10(exp -4) .

Olausen, S. A.↗
NASA NTRS1999

X-Ray Spectral Studies of AGN with the ASCA Satellite

This project involved the interpretation of Advanced Satellite for Cosmology and Astrophysics (ASCA) observations of Active Galactic Nuclei (AGN), with emphasis on four different aspects of the AGN phenomenon: (1) Absorption by hot gas in blazars: This anomalous absorption was detected in several objects, notably the BL Lacertae (BL Lac) object 1426+428. (2) Separation of blazar and Seyfert components in superluminal radio galaxies and quasars: Both components were found in the radio galaxies samples, but with no clear trend in which dominates. (3) Detection of high energy Compton components in blazars: Both BL Lacs and quasars show hard X-ray spectra that represent the onset of the Compton-scattered gamma-ray component. (4) Correlation of X- and gamma-ray emission in blazars: Several multiwavelength monitoring campaigns showed a correlation between X- and gamma-rays in blazars.

Urry, C. Megan↗
DOE OSTI2025

Nickel Binding to the c-Src SH3 Domain Facilitates Crystallization

Introduction: Numerous X-ray crystal structures of the c-Src SH3 domain have provideda large sampling of atomic-level information for this important signaling domain. Multiple crystalforms have been reported, with variable crystal lattice contacts and chemical crystallizationconditions. Materials and Methods: We crystallized the c-Src SH3 domain in a crystallization buffercontaining NiCl2. Results: A unique crystal structure of the Src SH3 domain in the trigonal space group H32 isdetermined to 1.45 Å resolution. Crystal packing and anomalous scattering reveal that this crystalform is mediated by two ordered nickel ions provided by the crystallization buffer. Nickelcoordination occurs in a 2:2 stoichiometry, which dimerizes two SH3 domain monomers across apseudo-twofold rotation axis and involves the native N-terminal c-Src SH3 amino acid sequence, asurface-exposed histidine residue, and ordered water molecules. Discussion: This study provides an example of metal-mediated crystallization and metal binding byN-terminal protein residues, contrasting with the Amino-Terminal Copper and Nickel Binding(ATCUN) motif. Conclusion: Alternative avenues help widen the potential for future crystallography-based studiesof the c-Src SH3 domain.

Biochemistry & Molecular Biology↗
DOE OSTI2024

Defect-Limited Mobility and Defect Thermochemistry in Mixed A-Cation Tin Perovskites: (CH3NH3)1-xCsxSnBr3

Hybrid organic-inorganic semiconductors crystallizing in the perovskite structure present a significant opportunity for realizing defect-tolerant semiconductors. In this work, we examine the solid solution, (CH3NH3)1-xCsxSnBr3, and identify the thermochemistry dictating the intrinsic carrier concentrations and how local structural distortions influences this electronic behavior. This family of compounds exhibits the expected systematic trend in decreasing optical gap with the cesium to methylammonium A-site mixing ratio, x, in the visible region. However, the carrier mobility, as determined from time-resolved microwave conductivity measurements, trends opposite to that expected from first-principles calculations combined with Boltzmann scattering theory calculations of the carrier mobility. We propose that this is a result of increasing carrier scattering with x in (CH3NH3)1-xCsxSnBr3 due to a significant increase in the carrier density with x. By examining the dependence of the carrier density as a function of x, we infer the compositional-dependence of the average enthalpy and nonconfigurational entropy per defect. While diffraction reveals a cubic aristotypic perovskite structure as a function of x at room temperature, the pair distribution functions obtained from synchrotron X-ray total scattering from these materials are better described by symmetry-adapted displacement modes of the Pm3m crystal structure, which we attribute to a large degree of anharmonic dynamics of the atom positions. This analysis shows that CH3NH3+-rich compositions retain mostly linear Sn-Br-Sn bonding environments through the displacements, while Cs+-rich compositions lead to more significantly bent Sn-Br-Sn environments. We propose that these bent bonding arrangements in Cs-rich compositions yield a higher propensity for defect formation. This also provides a rationale for carrier trapping that gives rise to anomalous microwave transients. Together, these results provide insight into the structure-dynamics-properties relationships in this highly anharmonic system with high amplitude atomic motions and low defect formation energies.

defect thermochemistry↗
DOE OSTI2024

Anomalous lattice thermal conductivity increase with temperature in cubic GeTe correlated with strengthening of second-nearest neighbor bonds

Understanding thermal transport mechanisms in phase change materials is critical to elucidating the microscopic picture of phase transitions and advancing thermal energy conversion and storage. Experiments consistently show that cubic phase germanium telluride (GeTe) has an unexpected increase in lattice thermal conductivity with rising temperature. Despite its ubiquity, resolving its origin has remained elusive. In this work, we carry out temperature-dependent lattice thermal conductivity calculations for cubic GeTe through efficient, high-order machine-learned models and additional corrections for coherence effects. We corroborate the calculated phonon properties with our inelastic X-ray scattering measurements. Our calculated lattice thermal conductivity values agree well with experiments and show a similar increasing trend. Through additional bonding strength calculations, we propose that a major contributor to the increasing lattice thermal conductivity is the strengthening of second-nearest neighbor interactions. The findings herein serve to deepen our understanding of thermal transport in phase-change materials.

36 MATERIALS SCIENCE↗
NASA NTRS2002

Chandra Observations of the Anomalous X-ray Pulsar 4U 0142+61

We present X-ray imaging, timing, and phase resolved spectroscopy of the anomalous X-ray pulsar 4U 0142+61 using the Chandra X-ray Observatory. The spectrum is well described by a power law plus blackbody model with Gamma = 3.35(2), kT=0.458(3) keV, and N-H = 0.91(2) x 10(exp 22)/sq cm); we find no significant evidence for spectral features (0.5 - 7.0 keV). Time resolved X-ray spectroscopy shows evidence for evolution in phase in either Gamma, or kT or some combination thereof as a function of pulse phase. We derive a precise X-ray position for the source and determine its spin period, P=8.68866(30) s. We have detected emission beyond 4 arcsec from the central source and extending beyond 100 arcsec, likely due to dust scattering in the interstellar medium.

Patel, Sandeep K.↗
NASA NTRS1989

X-ray spectroscopy of the ultrasoft transient 4U 1543 - 47

The X-ray transient 4U 1543 - 47 was observed in August 1983 by the Exosat observatory near the maximum of an outburst. The X-ray spectrum was measured using a gas scintillation proportional counter (GSPC) and a transmission grating spectrometer (TGS). A broad (FWHM about 2.7 keV) line at 5.9 keV is detected in the GSPC, which is interpreted as a redshifted and broadened iron K-alpha line. The line broadening and redshift may arise from either Compton scattering in a cool plasma with small optical depth and/or from Droppler and relativistic effects in the vicinity of compact object. The spectrum below 2 keV, obtained with the TGS, shows evidence for a broad emission feature at 0.74 keV, which may be an iron L-transition complex. However, such an emission feature could be an artifact caused by an anomalously low interstellar absorption by neutral oxygen. The contimuum emission is extremely soft and is well described by an unsaturated Comptonized spectrum from very cool plasma (kT = 0.84 keV) with large scattering depth.

Van Der Woerd, H.↗
DOE OSTI2026

Signatures of Thermoreversible Associations in X-ray and Neutron Scattering from Dilute Polyzwitterion Solutions

In aqueous solutions of polyzwitterions (PZs), an interplay between dipole–dipole interactions and hydration of zwitterionic groups can lead to thermoreversible associations, which have been difficult to detect in experiments. Here, in this study, we investigated dilute aqueous solutions of poly(1-(3-sulphonatopropyl)-2-vinylpyridinium) (P2VPPS) using small-angle X-ray and neutron scattering (SAXS and SANS) to probe the structure and neutron spin-echo (NSE) spectroscopy to probe dynamics. The SAXS and SANS data show that the correlation length increases with an increase in the concentration of P2VPPS for three different molecular weights. The addition of 0.1 M NaCl to one of the solutions led to almost no dependence of the correlation length on the concentration. Such a concentration dependence of the correlation length suggests the formation of clusters driven by thermoreversible associations in the solutions. The NSE measurements show that the solutions with a larger correlation length display slower relaxation, reflecting the reduced mobility of larger clusters. These results should be considered as signatures of thermoreversible associations in the solutions of P2VPPS. To establish a quantitative link between local structure (clusters) and dynamics in dilute solutions of P2VPPS, we combined a thermoreversible gelation theory for the structure of PZ solutions (Li, S.-F.; Muthukumar, M. Theory of Thermoreversible Gelation and Anomalous Concentration Fluctuations in Polyzwitterion Solutions. J. Chem. Phys. 2024, 161, 024903) with a model for the dynamics of the clusters (generalized Zimm model), developed in this work. Using such a theoretical framework, we have predicted the distribution of clusters in the solutions probed with SANS and SAXS. With the distributions, the generalized Zimm model has been used to extract the diffusion constant of the clusters and their characteristic size from the NSE data, where the latter agrees with the values estimated from the SAXS/SANS data. These findings confirm the presence of thermoreversible associations and establish a quantitative link between local structure (clusters) and dynamics in dilute solutions of P2VPPS. Furthermore, with growing interest in technological applications, this work can provide useful insights into the structural and dynamical properties of other PZ solutions.

field theory↗
DOE OSTI2025

Enhanced Néel Temperature and Unusual Thermal Expansion in Flux-Grown FeCrAs Crystals

Here, we report results from our experimental investigation of the distorted kagome compound FeCrAs. We used tin metal as a flux to produce needlelike crystals, which we characterized using single-crystal X-ray diffraction as well as measurements of magnetization, electrical transport, and heat capacity. The physical behaviors differ in two notable ways from those of previously studied crystals grown from a stoichiometric melt. First, the Néel temperature is found to be 150 K, about 25 K higher than in previous reports. Second, the Sommerfeld coefficient, a measure of the electronic heat capacity, is found to be significantly smaller than the previously reported value. These differences indicate stronger magnetic interactions and fewer charge carriers in the flux-grown crystals, which may be related to differences in stoichiometry or disorder. In addition, we find unusual thermal expansion behavior, with an anomaly at the Néel temperature and nearly temperature-independent thermal expansion along the hexagonal c-axis above this transition. This suggests significant spin–lattice coupling, which may provide insight into nonmetallic transport properties that have been associated with anomalous charge carrier scattering. The flux growth presented here may provide a useful approach for tuning crystal chemistry to explore magnetism, transport, and spin–lattice coupling in this interesting material.

McGuire, Michael A. [Oak Ridge National Laboratory↗
DOE OSTI2026

Spin reorientations in structurally metastable, disordered, and hexagonal Cr 7 ⁢Te 8

Vapor deposited two-dimensional Cr 7 ⁢Te 8 displays unusual temperature dependent Hall effect properties, including a room-temperature anomalous Hall effect, sign reversals of the Hall resistivity on cooling, and a peak in the Hall resistivity at low temperatures. The two-dimensional Cr 7⁢ Te 8 heterostructures that form the basis of these measurements are hexagonal in structure. We study the magnetic and structural properties of bulk Cr 7 ⁢Te 8 synthesized by quenching from 1000⁢°C with the goal of relating the magnetic, structural, and electronic properties. This quenched phase is metastable, hexagonal, and displays different magnetic properties from the slow-cooled and more thermodynamically stable monoclinic phase. High-resolution x-ray diffraction of the quenched hexagonal phase finds a first-order transition to a lower symmetry monoclinic phase on heating above ∼550 K. Magnetic susceptibility measurements of the quenched hexagonal phase reveal ferromagnetic ordering above room temperature, along with the two distinct transitions at ∼220 K and ∼70 K. Through neutron diffraction studies, we find the ∼220 K anomaly is a spin reorientation transition of the ferromagnetically aligned magnetic moments and the ∼70K feature represents a transition from a high-temperature ferromagnet to a low-temperature antiferromagnet. We suggest that these magnetic transitions are related to changes in the unit-cell dimensions and are connected to the temperature-dependent Hall resisitivity studied in two-dimensional heterostructures. This implies a link between structural, magnetic, and electronic properties in the “pseudo” two-dimensional chromium tellurides.

Chemical synthesis↗