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At least 739 records · Page 41
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Charge-density-wave quantum critical point under pressure in 2 H -TaSe 2

The presence of a quantum-critical point (QCP) at which a nearby ordered phase is suppressed to zero temperature is often invoked to explain emergent quantum phases, e.g. superconductivity. Yet, identifying a QCP and establishing its correlation with superconductivity remains challenging. Materials featuring charge-density-wave (CDW) order and superconductivity offer a clear scenario as both states can be associated with electron-phonon coupling. Here, we uncover a CDW-QCP and demonstrate its interrelation with superconductivity in the prototypical transition-metal dichalcogenide 2 H -TaSe 2 . We determine the evolution of the CDW state up to and beyond its suppression at the critical pressure p c = 19.9(1) GPa by means of X-ray diffraction and inelastic X-ray scattering measurements providing a full crystallographic refinement of the commensurate CDW superstructure. The pressure-induced CDW-QCP in close vicinity to the maximum superconducting transition temperature. Ab-initio lattice dynamical calculations corroborate that 2 H -TaSe 2 features order-parameter fluctuation enhanced superconductivity and can serve as a paradigm to investigate superconductivity near a CDW-QCP.

critical phenomena↗
DOE OSTI2020

Pseudospin versus magnetic dipole moment ordering in the isosceles triangular lattice material K 3 Er(VO 4 ) 2

Spin- 1 / 2 antiferromagnetic triangular lattice models are paradigms of geometrical frustration, revealing very different ground states and quantum effects depending on the nature of anisotropies in the model. Due to strong spin orbit coupling and crystal field effects, rare-earth ions can form pseudospin- 1 / 2 magnetic moments with anisotropic single-ion and exchange properties. Thus, rare-earth-based triangular lattices enable the exploration of this interplay between frustration and anisotropy. Here we study one such case, the rare-earth double vanadate glaserite material K 3 Er ( VO 4 ) 2 , which is a quasi-two-dimensional (2D) isosceles triangular antiferromagnet. Our specific heat and neutron powder diffraction data from K 3 Er ( VO 4 ) 2 reveal a transition to long range magnetic order at T N = 155 ± 5 mK which accounts for all R ln 2 entropy. Furthermore, we observe what appears to be a coexistence of three-dimensional (3D) and quasi-2D order below T N . The quasi-2D order leads to an anisotropic Warren-like peak profile for ( h k 0 ) reflections, while the 3D order is best-described by layers of antiferromagnetic b -aligned moments alternating with layers of zero moment. Our magnetic susceptibility data reveal that Er 3 + takes on a strong X Y single-ion anisotropy in K 3 Er ( VO 4 ) 2 , leading to vanishing moments when pseudospins are oriented along c . Thus, the magnetic structure, when considered from the pseudospin point of view could comprise of alternating layers of b -axis and c -axis aligned antiferromagnetism.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Challenges and opportunities in attosecond and XFEL science

In 2009, the world’s first hard X-FEL brought a ten-billion-fold gain in X-ray peak brightness. This fuelled the avidly pursued, but still elusive, dream of single-shot imaging of non-crystalline samples with near-atomic resolution. The overarching concept of ‘diffract-before-destroy’ imaging is that a powerful burst of ultrafast X-rays can produce a coherent diffraction pattern of a nanoscale object — before the object explodes due to Coulomb repulsion caused by a massively parallel ionization of the atoms in the sample. A collection of snapshots of identical objects in random orientations then provide information from which a 3D structure can be retrieved.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Fermi surface reconstruction due to orthorhombic distortion in the Dirac semimetal YbMnSb 2

A Dirac semimetal with magnetic atoms as constituents delivers an interesting platform to investigate the interplay of Fermi surface (FS) topology, electron correlation, and magnetism. One such family of semimetals is YbMn⁢ 𝑃⁢𝑛 2 (𝑃⁢𝑛 = Sb,Bi), which is being actively studied due to the intertwined spin and charge degrees of freedom. Here, in this study, we investigate the relationship between the magnetic/crystal structures and FS topology of YbMnSb 2 using single crystal x-ray diffraction, neutron scattering, magnetic susceptibility, magnetotransport measurements, and complimentary density functional theory (DFT) calculations. Contrary to previous reports, the x-ray and neutron diffraction reveal that YbMnSb 2 crystallizes in an orthorhombic 𝑃⁢𝑛⁢𝑚⁢𝑎 structure with a notable antiphase displacement of the magnetic Mn ions that increases in magnitude upon cooling. As a result of this orthorhombicity, first-principles DFT calculation reveals a reduced Brillouin zone and more anisotropic FS of YbMnSb 2 compared to YbMnBi 2 . Moreover, the hole-type carrier density drops by two orders of magnitude as YbMnSb 2 orders antiferromagnetically, indicating band folding in a magnetic ordered state. In addition, the Landau level fan diagram yields a nontrivial nature of the Shubnikov–de Haas quantum oscillation frequency arising from the Dirac-like Fermi pocket. These results imply that YbMnSb 2 is an ideal platform to explore the interplay of subtle lattice distortion, magnetic order, and topological transport arising from relativistic quasiparticles.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Comprehensive Magnetic Study of Nanostructured Mesoporous Manganese Oxide Materials and Implications for Catalytic Behavior

Magnetic behavior of nanostructured mesoporous manganese oxide materials, designated UCT-1 and UCT-18, were studied using a combination of superconducting quantum interference device (SQUID) magnetometry and 55 Mn zero-field spin–echo nuclear magnetic resonance (NMR). Curie–Weiss fits to the magnetic susceptibility for the UCT-1 and UCT-18 samples calcined at 550 °C yielded paramagnetic moment values consistent with spin-only Mn 3+ ions in the α-Mn 2 O 3 phase ( S = 2, 4.90 μ B ). However, the magnetization and NMR results reported here clearly identify a small amount of the Mn 3 O 4 second phase (ferrimagnetic with T C ≈ 43 K) that does not appear in X-ray diffraction (XRD). We report the study resulted in the observation of fascinating magnetic behavior: (1) exchange bias, which occurs in cases where a ferromagnetic (or ferrimagnetic) phase forms a boundary with an antiferromagnetic phase and (2) a magnetic contribution attributed to uncompensated spins on the surfaces of the α-Mn 2 O 3 nanoparticles. The presence of Mn 3 O 4 and the interplay of Mn 3+ and Mn 2+ impact the catalytic properties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Spontaneous Hall effect enhanced by local Ir moments in epitaxial Pr 2 Ir 2 O 7 thin films

Rare-earth pyrochlore iridates ( RE 2 Ir 2 O 7 ) consist of two interpenetrating cation sublattices, the RE with highly frustrated magnetic moments, and the iridium with extended conduction orbitals significantly mixed by spin-orbit interactions. The coexistence and coupling of these two sublattices create a landscape for discovery and manipulation of quantum phenomena such as the topological Hall effect, massless conduction bands, and quantum criticality. Thin films allow extended control of the material system via symmetry-lowering effects such as strain. While bulk Pr 2 Ir 2 O 7 shows a spontaneous hysteretic Hall effect below 1.5 K, we observe the effect at elevated temperatures up to 15 K in epitaxial thin films on (111) yttria-stabilized zirconia (YSZ) substrates synthesized via solid-phase epitaxy. Similar to the bulk, the lack of observable long-range magnetic order in the thin films points to a topological origin. We use synchrotron-based element-specific x-ray diffraction and x-ray magnetic circular dichroism to compare powders and thin films to attribute the spontaneous Hall effect in the films to localization of the Ir moments. Further, we link the thin-film Ir local moments to lattice distortions absent in the bulklike powders. We conclude that the elevated-temperature spontaneous Hall effect is caused by the topological effect originating either from the Ir or Pr sublattice, with interaction strength enhanced by the Ir local moments. This spontaneous Hall effect with weak net moment highlights the effect of vanishingly small lattice distortions as a means to discover topological phenomena in metallic frustrated magnetic materials.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Polarization-Dependent Second Harmonic Diffraction from Resonant GaAs Metasurfaces

Resonant semiconductor metasurfaces are an emerging versatile platform for nonlinear photonics. Here, we investigate second-harmonic generation from metasurfaces consisting of two-dimensional square arrays of gallium arsenide nanocylinders as a function of the polarization of the fundamental wave. To this end, we perform nonlinear second harmonic microscopy, where the pump wavelength is tuned to the resonances of the metasurfaces. Furthermore, imaging the generated nonlinear signal in Fourier space allows us to analyze the spatial properties of the generated second harmonic. Our experiments reveal that the second harmonic is predominantly emitted into the first diffraction orders of the periodic arrangements, and that its intensity varies with the polarization angle of the fundamental wave. While this can be expected from the structure of the GaAs nonlinear tensor, the characteristics of this variation itself are found to depend on the pump wavelength. Interestingly, we show that the metasurface can reverse the polarization dependence of the second harmonic with respect to an unstructured GaAs wafer. These general observations are confirmed by numerical simulations using a simplified model for the metasurface. In conclusion, our results provide valuable input for the development of metasurface-based classical and quantum light sources based on parametric processes.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Simultaneous 8.2 keV phase-contrast imaging and 24.6 keV X-ray diffraction from shock-compressed matter at the LCLS

In this paper, we demonstrate simultaneous phase-contrast imaging (PCI) and X-ray diffraction from shock compressed matter at the Matter in Extreme Conditions endstation, at the Linac Coherent Light Source (LCLS). We utilize the chromaticity from compound refractive X-ray lenses to focus the 24.6 keV 3rd order undulator harmonic of the LCLS to a spot size of 5 μm on target to perform X-ray diffraction. Simultaneous PCI from the 8.2 keV fundamental X-ray beam is used to visualize and measure the transient properties of the shock wave over a 500 μm field of view. Furthermore, we demonstrate the ability to extend the reciprocal space measurements by 5 Å –1 , relative to the fundamental X-ray energy, by utilizing X-ray diffraction from the 3rd harmonic of the LCLS.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Observation of Iso-Symmetric Structural and Lifshitz Transitions in Quasi-One-Dimensional CrNbSe 5

Chalcogenides-rich transition metal compounds host a rich landscape of emergent quantum phenomena that are intimately governed by their quasi-onedimensional chemical-bonding frameworks and their response to external perturbations such as pressure. Here, we report a pressure-induced iso-symmetric structural transition in the quasi-one-dimensional compound CrNbSe 5 , in which the electronic ground state is controlled not by symmetry breaking but by a continuous reorganization of local bonding interactions. Applied pressure reversibly tunes CrNbSe 5 between semiconducting and semimetallic states, enabling access to low- and high-carrier electronic regimes through direct modulation of metal−chalcogen bonding. High-pressure singlecrystal X-ray diffraction directly resolves the evolution of Cr−Se and Nb−Se bond distances, coordination polyhedra, and connectivity, revealing a fully reversible semimetal−semiconductor−semimetal transition driven by gradual yet cooperative bond rearrangements within a preserved crystallographic symmetry. In contrast to chemical substitution, which irreversibly alters composition and introduces disorder, pressure acts as a clean, continuous control parameter that reshapes the bonding landscape without disrupting structural symmetry. These results establish CrNbSe 5 as a model system for electronically driven phase switching via tunable chemical bonding, highlighting iso-symmetric bond reorganization as a powerful design principle for pressure-controlled electronic and spintronic functionalities.

Compression↗
DOE OSTI2021

Ultrathin epitaxial NbN superconducting films with high upper critical field grown at low temperature

Ultrathin (5–50 nm) epitaxial superconducting niobium nitride (NbN) films were grown on AlN-buffered c-plane Al 2 O 3 by an industrial scale physical vapor deposition technique at 400°C. Both X-ray diffraction and scanning electron microscopy analysis show high crystallinity of the (111)-oriented NbN films, with a narrow full-width-at-half-maximum of the rocking curve down to 0.030°. The lattice constant decreases with decreasing NbN layer thickness, suggesting lattice strain for films with thicknesses below 20 nm. The superconducting transition temperature, the transition width, the upper critical field, the irreversibility line, and the coherence length are closely correlated to the film thickness. This work realized high quality ultrathin epitaxial NbN films by an industry-scale PVD technology at low substrate temperature, which opens up new opportunities for quantum devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

On the Effect of Confinement on the Structure and Properties of Small-Molecular Organic Semiconductors

Many typical organic optoelectronic devices, such as light-emitting diodes, field-effect transistors, and photovoltaic cells, use an ultrathin active layer where the organic semiconductor is confined within nanoscale dimensions. However, the question of how this spatial constraint impacts the active material is rarely addressed, although it may have a drastic influence on the phase behavior and microstructure of the active layer and hence the final performance. Here, the small-molecule semiconductor p-DTS(FBTTh 2 ) 2 is used as a model system to illustrate how sensitive this class of material can be to spatial confinement on device-relevant length scales. It is also shown that this effect can be exploited; it is demonstrated, for instance, that spatial confinement is an efficient tool to direct the crystal orientation and overall texture of p-DTS(FBTTh 2 ) 2 structures in a controlled manner, allowing for the manipulation of properties including photoluminescence and charge transport characteristics. This insight should be widely applicable as the temperature/confinement phase diagrams established via differential scanning calorimetry and grazing-incidence X-ray diffraction are used to identify specific processing routes that can be directly extrapolated to other functional organic materials, such as polymeric semiconductors, ferroelectrics or high-refractive-index polymers, to induce desired crystal textures or specific (potentially new) polymorphs.

14 SOLAR ENERGY↗
DOE OSTI2019

Magnetic correlations and structure in bixbyite across the spin-glass transition

Magnetic frustration in atomically ordered crystals gives rise to a broad range of quantum phenomena. The mineral bixbyite, F e 2 - x M n x O 3 , has magnetic frustration induced by atomic disorder. The end-members M n 2 O 3 and β - F e 2 O 3 both have magnetically ordered ground states, but the bixbyite crystal studied here, with a composition F e 1.12 M n 0.88 O 3 , instead undergoes a spin-glass-like transition near 32 K. Here, the magnetic correlations and atomic structure of bixbyite are followed across the spin-glass transition using powder and single-crystal neutron scattering. Refinement of Bragg intensities from neutron diffraction data allows precise determination of the average Fe and Mn concentration on the different crystallographic sites of the structure. No structural transitions occur in bixbyite upon cooling. Using the three-dimensional magnetic difference pair distribution function (3D-mΔPDF), the magnetic correlations are resolved spatially and their temperature dependence determined. The results demonstrate that the spin-spin correlations are strong well above the glass transition temperature, consistent with the spin-glass nature of the magnetism in bixbyite.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Orientation microscopy–assisted grain boundary analysis for protonic ceramic cell electrolytes

Abstract Grain boundaries in protonic ceramic cell (PCC) electrolytes hinder proton transport, reducing interfacial conductivity. In multicomponent PCC electrolytes, the inclusion of sintering aids further accentuates the complexity of grain boundaries. In this study, we synthesize nanocrystalline BaCe 0.4 Zr 0.4 Y 0.1 Yb 0.1 O 3− δ thin films via pulsed laser deposition and analyze their grain boundary character distributions using orientation data collected by precession electron diffraction technique. The results reveal an anisotropic distribution of grain boundary characters, with notably high populations of 180°‐tilt and twist grain boundaries. These findings provide critical insights into identifying the predominant grain boundaries in this PCC electrolyte material, assessing the vast five‐dimensional grain boundary space.

Patel, Sooraj [School of Aerospace and Mechanical ↗
DOE OSTI2025

Flat-band tuning and emergent itinerant magnetism in Sr(Co 1− x Pd x ) 2 As 2

The interplay between magnetism and flat-band (FB) instability is a central theme in quantum materials research. A striking example is the emergence of magnetic order in a nominally nonmagnetic compound when a flat band is tuned near the Fermi energy (E F ). Here, in this study, we investigate this phenomenon in the Pauli paramagnet SrCo 2 As 2 , where an FB associated with Co e g orbitals lies close to E F . Remarkably, a minute substitution of the nonmagnetic element Pd onto the Co site (~2%) induces antiferromagnetic order with a transition temperature as high as T N = 25 K. Temperature- and magnetic-field-dependent magnetic and transport measurements, complemented by zero-field neutron diffraction, reveal a helical magnetic order for x ≤ 0.10 in Sr(Co 1−x Pd x ) 2 As 2 , transitioning to a complex ferromagnetic state at higher Pd concentrations. Spectroscopic evidence and theoretical band structure calculations demonstrate that electron doping shifts the flat band closer to E F , significantly enhancing the Stoner parameter. This enhancement drives a strong ferromagnetic instability, leading to helical magnetic ordering dominated by in-plane ferromagnetic interactions. The emergence of robust magnetic ordering through substitution with nonmagnetic elements is a unique phenomenon that underscores the pivotal role of flat-band instability in tuning magnetism in itinerant systems.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Magnetic properties of the honeycomb oxide Na 2 Co 2 TeO 6

We have studied the magnetic properties of Na 2 Co 2 TeO 6 , which features a honeycomb lattice of magnetic Co 2 + ions, through macroscopic characterization and neutron diffraction on a powder sample. We also show that this material orders in a zigzag antiferromagnetic structure. Additionally by allowing a linear magnetoelectric coupling, this magnetic arrangement displays very peculiar spatial magnetic correlations, larger in the honeycomb planes than between the planes, which do not evolve with the temperature. We have investigated this behavior by classical Monte Carlo calculations using the J 1 - J 2 - J 3 model on a honeycomb lattice with a small interplane interaction. Furthermore, our model reproduces the experimental neutron structure factor, although its absence of temperature evolution must be due to additional ingredients, such as chemical disorder or quantum fluctuations enhanced by the proximity to a phase boundary.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Decorated Honeycomb Lattice and Successive Magnetic Transitions of the Delafossite Derivative K 4 Ni 5 Te 3 O 16

Here, we report the synthesis and characterization of the delafossite derivative K 4 Ni 5 Te 3 O 16 , which hosts a decorated honeycomb Ni 2+ lattice. Single-crystal X-ray diffraction, electron microscopy, and neutron diffraction establish a noncentrosymmetric Pmm2 crystal structure that combines regular honeycomb units with elongated motifs formed by Ni 2+ trimers along extended edges. Magnetic susceptibility reveals strong antiferromagnetic interactions, while heat capacity measurements identify two successive magnetic transitions at 30 and 12 K. Neutron diffraction shows that these transitions correspond to a progression from partial to full long-range magnetic order on distinct Ni sites, reflecting competition among the various exchange interactions. The resulting magnetic point group, mm2.1′, inherits the lattice polarity and permits high-order magnetoelectric coupling. Consistent with this symmetry, a quadratic magnetic-field-induced polarization is experimentally observed below the magnetic ordering temperature, likely arising from exchange-driven magnetostriction coupled to the polar lattice. These results establish K 4 Ni 5 Te 3 O 16 as an interesting platform for engineering B-site ordering in delafossite derivatives to realize complex quantum magnetism and functional responses.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Molecular structure retrieval directly from laboratory-frame photoelectron spectra in laser-induced electron diffraction

Ubiquitous to most molecular scattering methods is the challenge to retrieve bond distance and angle from the scattering signals since this requires convergence of pattern matching algorithms or fitting methods. This problem is typically exacerbated when imaging larger molecules or for dynamic systems with little a priori knowledge. Here, we employ laser-induced electron diffraction (LIED) which is a powerful means to determine the precise atomic configuration of an isolated gas-phase molecule with picometre spatial and attosecond temporal precision. We introduce a simple molecular retrieval method, which is based only on the identification of critical points in the oscillating molecular interference scattering signal that is extracted directly from the laboratory-frame photoelectron spectrum. The method is compared with a Fourier-based retrieval method, and we show that both methods correctly retrieve the asymmetrically stretched and bent field-dressed configuration of the asymmetric top molecule carbonyl sulfide (OCS), which is confirmed by our quantum-classical calculations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2019

Structure and Magnetism of Co2Ge Nanoparticles

The structural and magnetic properties of Co2Ge nanoparticles (NPs) prepared by the cluster-beam deposition (CBD) technique have been investigated. As-made particles with an average size of 5.5 nm exhibit a mixture of hexagonal and orthorhombic crystal structures. Thermomagnetic measurements showed that the as-made particles are superparamagnetic at room temperature with a blocking temperature (TB) of 20 K. When the particles are annealed at 823 K for 12 h, their size is increased to 13 nm and they develop a new orthorhombic crystal structure, with a Curie temperature (TC) of 815 K. This is drastically different from bulk, which are ferromagnetic at cryogenic temperatures only. X-ray diffraction (XRD) measurements suggest the formation of a new Co-rich orthorhombic phase (OP) with slightly increased c/a ratio in the annealed particles and this is believed to be the reason for the drastic change in their magnetic properties.

36 MATERIALS SCIENCE↗