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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

WE-AB-BRA-11: Improved Imaging of Permanent Prostate Brachytherapy Seed Implants by Combining an Endorectal X-Ray Sensor with a CT Scanner

Purpose: To test feasibility of the use of a digital endorectal x-ray sensor for improved image resolution of permanent brachytherapy seed implants compared to conventional CT. Methods: Two phantoms simulating the male pelvic region were used to test the capabilities of a digital endorectal x-ray sensor for imaging permanent brachytherapy seed implants. Phantom 1 was constructed from acrylic plastic with cavities milled in the locations of the prostate and the rectum. The prostate cavity was filled a Styrofoam plug implanted with 10 training seeds. Phantom 2 was constructed from tissue-equivalent gelatins and contained a prostate phantom implanted with 18 strands of training seeds. For both phantoms, an intraoral digital dental x-ray sensor was placed in the rectum within 2 cm of the seed implants. Scout scans were taken of the phantoms over a limited arc angle using a CT scanner (80 kV, 120–200 mA). The dental sensor was removed from the phantoms and normal helical CT and scout (0 degree) scans using typical parameters for pelvic CT (120 kV, auto-mA) were collected. A shift-and add tomosynthesis algorithm was developed to localize seed plane location normal to detector face. Results: The endorectal sensor produced images with improved resolution compared to CT scans. Seed clusters and individual seed geometry were more discernable using the endorectal sensor. Seed 3D locations, including seeds that were not located in every projection image, were discernable using the shift and add algorithm. Conclusion: This work shows that digital endorectal x-ray sensors are a feasible method for improving imaging of permanent brachytherapy seed implants. Future work will consist of optimizing the tomosynthesis technique to produce higher resolution, lower dose images of 1) permanent brachytherapy seed implants for post-implant dosimetry and 2) fine anatomic details for imaging and managing prostatic disease compared to CT images. Funding: LSU Faculty Start-up Funding. Disclosure: XDR Radiography has loaned our research group the digital x-ray detector used in this work. CoI: None.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2018

Peculiarities of the Self-Action of Inclined Wave Beams Incident on a Discrete System of Optical Fibers

Based on a discrete nonlinear Schrödinger equation (DNSE), we studied analytically and numerically the peculiarities of the self-action of one-dimensional quasi-optic wave beams injected into a spatially inhomogeneous medium consisting of a set of equidistant mutually coupled optical fibers. A variational approach allowing the prediction of the global evolution of localized fields with the initially plane phase front was developed. The self-consistent equations are obtained for the main parameters of such beams (the position of the center of mass, the effective width, and linear and quadratic phase-front corrections) in the aberrationless approximation. The case of radiation incident on a periodic system of nonlinear optical fibers at an angle to the axis oriented along them is analyzed in detail. It is shown that for the radiation power exceeding a critical value, the self-focusing of the wave field is observed, which is accompanied by the shift of the intensity maximum followed by the concentration of the main part of radiation only in one of the structural elements of the array under study. In this case, the beams propagate along paths considerably different from linear and the direction of their propagation changes compared to the initial direction. Asymptotic expressions are found that allow us to estimate the self-focusing length and to determine quite accurately the final position of a point with the maximum field amplitude after radiation trapping a channel. The results of the qualitative study of the possible self-channeling regimes for wave beams in a system of weakly coupled optical fibers in the aberrationless approximation are compared with the results of direct numerical simulations within the DNSE framework.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Measurement of the electric potential and the magnetic field in the shifted analysing plane of the KATRIN experiment

The projected sensitivity of the effective electron neutrino-mass measurement with the KATRIN experiment is below 0.3 eV (90 % CL) after 5 years of data acquisition. The sensitivity is affected by the increased rate of the background electrons from KATRIN’s main spectrometer. A special shifted-analysing-plane (SAP) configuration was developed to reduce this background by a factor of two. The complex layout of electromagnetic fields in the SAP configuration requires a robust method of estimating these fields. We present in this paper a dedicated calibration measurement of the fields using conversion electrons of gaseous 83m Kr, which enables the neutrino-mass measurements in the SAP configuration.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

VZr_BCC_SolidSolution_128atoms_VASP6

We performed density functional theory (DFT) calculations for body-centered-cubic (BCC) structures with 128 lattices sites of solid solution binary alloys vanadium-zirconium (V-Zr). The electronic structures of alloys have been calculated using Vienna Ab initio Simulation Package (VASP). Within this package the DFT approach is used to reduce many-body Schrodinger equation to set of single particle Kohn-Sham (KS) equations. The generalized electronic exchange-correlation functional is described by generalized gradient approximation with the Perdew-Burke-Ernzerhof parametrization. The electron-ion interactions is described by pseudopotentials developed within the plane-wave basis projector augmented-wave (PAW) approach \cite{PAW}. These pseudopotentials are available at the VASP portal (http://cms.mpi.univie.ac.at/vasp/). Our calculations have been run with the pseudopotentials treating s and p semi-core states as valence in case for the elements V and Zr. The electronic densities and potentials are expanded over plane-waves with energy cutoff of 350 eV. 2x2x2 k-mesh and normal precision were used. The alloys were modeled by supercell containing 128 randomly distributed atoms. At initial step the atoms occupy perfect bcc lattice cites. This initial structure was optimized until energy changes less than 1e-6 eV, while forces acting on atoms don't exceed 1e-2 eV/angstrom. The electron-ion interaction is described by PAW pseudopotentials. The calculations have been collected by sampling chemical compositions across the entire compositional range. The chemical compositions have been sampled by progressively changing the number of atoms per constituent by 4. For each chemical composition of binaries and ternaries, the first-principle calculations have been run for 100 randomized arrangements of the constituents on the BCC lattice sites. We collected data for a total of 3,100 randomized atomic structures over 31 chemical compositions.

36 MATERIALS SCIENCE↗
DOE OSTI2025

TaTi_BCC_SolidSolution_128atoms_VASP6

We performed density functional theory (DFT) calculations for body-centered-cubic (BCC) structures with 128 lattices sites of solid solution binary alloys tantalum-titanium (Ta-Ti). The electronic structures of alloys have been calculated using Vienna Ab initio Simulation Package (VASP). Within this package the DFT approach is used to reduce many-body Schrodinger equation to set of single particle Kohn-Sham (KS) equations. The generalized electronic exchange-correlation functional is described by generalized gradient approximation with the Perdew-Burke-Ernzerhof parametrization. The electron-ion interactions is described by pseudopotentials developed within the plane-wave basis projector augmented-wave (PAW) approach. These pseudopotentials are available at the VASP portal (http://cms.mpi.univie.ac.at/vasp/). Our calculations have been run with the pseudopotentials treating s and p semi-core states as valence in case for the elements Hf and Nb. The electronic densities and potentials are expanded over plane-waves with energy cutoff of 350 eV. 2x2x2 k-mesh and normal precision were used. The alloys were modeled by supercell containing 128 randomly distributed atoms. At initial step the atoms occupy perfect bcc lattice cites. This initial structure was optimized until energy changes less than 1e-6 eV, while forces acting on atoms don't exceed 1e-2 eV/angstrom. The electron-ion interaction is described by PAW pseudopotentials. The calculations have been collected by sampling chemical compositions across the entire compositional range. The chemical compositions have been sampled by progressively changing the number of atoms per constituent by 4. For each chemical composition of binaries and ternaries, the first-principle calculations have been run for 100 randomized arrangements of the constituents on the BCC lattice sites. We collected data for a total of 3,100 randomized atomic structures over 31 chemical compositions. The calculations have been collected on Air Force HPC11 cluster using the VASP 6.5.1. Additional methodology and file structure information is available in the dataset README.txt file.

36 MATERIALS SCIENCE↗
DOE OSTI2025

HfNb_BCC_SolidSolution_128atoms_VASP6

We performed density functional theory (DFT) calculations for body-centered-cubic (BCC) structures with 128 lattices sites of solid solution binary alloys hafnium-niobium (Hf-Nb). The electronic structures of alloys have been calculated using Vienna Ab initio Simulation Package (VASP). Within this package the DFT approach is used to reduce many-body Schrodinger equation to set of single particle Kohn-Sham (KS) equations. The generalized electronic exchange-correlation functional is described by generalized gradient approximation with the Perdew-Burke-Ernzerhof parametrization. The electron-ion interactions is described by pseudopotentials developed within the plane-wave basis projector augmented-wave (PAW) approach. These pseudopotentials are available at the VASP portal (http://cms.mpi.univie.ac.at/vasp/). Our calculations have been run with the pseudopotentials treating s and p semi-core states as valence in case for the elements Hf and Nb. The electronic densities and potentials are expanded over plane-waves with energy cutoff of 350 eV. 2x2x2 k-mesh and normal precision were used. The alloys were modeled by supercell containing 128 randomly distributed atoms. At initial step the atoms occupy perfect BCC lattice cites. This initial structure was optimized until energy changes less than 1e-6 eV, while forces acting on atoms don't exceed 1e-2 eV/angstrom. The electron-ion interaction is described by PAW pseudopotentials. The calculations have been collected by sampling chemical compositions across the entire compositional range. The chemical compositions have been sampled by progressively changing the number of atoms per constituent by 4. For each chemical composition of binaries and ternaries, the first-principle calculations have been run for 100 randomized arrangements of the constituents on the BCC lattice sites. We collected data for a total of 3,029 randomized atomic structures over 31 chemical compositions. Further methodological and structural information is contained in the dataset README.txt file.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Ni and CoO spin cantings induced by Fe layer in Ni/CoO/Fe/vicinal MgO(001)

Using element-resolved x-ray magnetic circular dichroism and x-ray magnetic linear dichroism measurements, we studied Ni/CoO/vicinal MgO(001) and Ni/CoO/Fe/vicinal MgO(001) systems at 350 and 78 K. Above the CoO Néel temperature, the Ni magnetization is fully in plane and parallel to the atomic steps in both systems due to step-induced magnetic anisotropy. Below the CoO Néel temperature, the CoO spins in Ni/CoO/vicinal MgO(001) are fully in plane and parallel to the atomic steps and the Ni magnetization is fully in plane and perpendicular to the atomic steps due to the 90° Ni/CoO magnetic coupling. The CoO spins in Ni/CoO/Fe/vicinal MgO(001), however, develop an out-of-plane canted spin component in addition to the in-plane component parallel to the atomic steps. Consequently, the Ni magnetization is canted towards the out-of-plane direction by an appreciable angle. Finally, photoemission electron microscopy imaging shows a 90° interfacial magnetic coupling at both the Ni/CoO and the CoO/Fe interfaces and an absence of a direct interlayer coupling, showing that the Ni spin canting is due to its coupling to the canted CoO spin components which is caused by the underlying ferromagnetic Fe layer in Ni/CoO/Fe/vicinal MgO(001).

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

High-speed Focal Plane Wave Front Sensing with an Optical Chopper

Focal plane wave front sensing and control is a critical approach to reducing noncommon path errors between a conventional astronomical adaptive optics (AO) wave front sensor (WFS) detector and a science camera. However, in addition to mitigating noncommon path errors, recent focal plane wave front sensing techniques have been developed to operate at speeds fast enough to enable "multi-WFS" AO, where residual atmospheric errors are further corrected by a focal plane WFS. Although a number of such techniques have been recently developed for coronagraphic imaging, here we present one designed for noncoronagraphic imaging. Utilizing conventional AO system components, this concept additionally requires (1) a detector imaging the focal plane of the WFS light source and (2) a pupil plane optical chopper device that is the noncommon path to the first WFS and is synchronized to the focal plane imager readout. These minimal hardware requirements enable the temporal amplitude modulation to resolve the sine ambiguity of even wave-front modes for low, mid, and high wave front spatial frequencies. Similar capabilities have been demonstrated with classical phase diversity by defocusing the detector, but such techniques are incompatible with simultaneous science observations. This optical chopping technique, however, enables science imaging at up to 50% duty cycle. In conclusion, we present both simulations and laboratory validation of this concept on SEAL, the Santa Cruz Extreme AO Laboratory testbed.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Frustrated magnetism in the layered triangular lattice materials K 2 Co(SeO 3 ) 2 and Rb 2 Co(SeO 3 ) 2

A study of the layered triangular lattice materials K 2 Co(SeO 3 ) 2 and Rb 2 Co(SeO 3 ) 2 is reported here. These isostructural compounds crystallize in the trigonal space group R-3m (No. 166). The magnetic Co 2+ ions form a spin-1/2 triangular lattice and display strongly frustrated magnetism. We find no evidence in the susceptibility or heat capacity for in-plane ordering of the spins; rather the in-plane inverse susceptibility is typical of that seen for frustrated magnets. At around 10 K, a ferromagnetic component appears in the magnetic susceptibility perpendicular to the triangular planes. The heat capacity at low applied fields does not show sharp features, but in larger applied fields a sharp ferromagneticlike transition appears. Field- and direction-dependent magnetization measurements at 2 K indicate that both materials have a magnetic easy axis perpendicular to the triangular planes. The magnetic properties are sensitive to the field applied perpendicular to the triangular planes, which induces a metamagnetization transition at 0.75 T. Spin polarization develops along with the increasing out-of-plane field, resulting in a saturated ferromagnetic state at high fields. In contrast, the magnetic properties are resistant to the in-plane field. Our results suggest that these materials are embodiments of Ising spins on triangular lattices with easy-axis anisotropy.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Spin Frustration and Unconventional Surface Spin Canting State in Van der Waals Ferromagnet/Antiferromagnet Heterostructures

Atomically flat surfaces of van der Waals (vdW) materials pave an avenue for addressing a long-standing fundamental issue of how a compensated antiferromagnet (AFM) surface frustrates a ferromagnetic (FM) overlayer in FM/AFM heterostructures. We investigate Fe5GeTe2/NiPS3 vdW heterostructures by characterizing AFM and FM spins separately. We find that in-plane zig-zag AFM NiPS3 develops three equivalent AFM domains, which are robust against external magnetic field and magnetic coupling with Fe5GeTe2. Moreover, evidence is provided of in-plane-AFM-induced perpendicular magnetic anisotropy (PMA) in adjacent Fe5GeTe2, and an unconventional out-of-plane surface spin canting state with the Fe5GeTe2 spins spatially turn from out-of-plane direction near the interface to in-plane direction away from the interface in Fe5GeTe2/NiPS3. The out-of-plane surface spin canting is a unique property of spin frustration in vdW magnetic heterostructures.

Wang, Tianye↗
DOE OSTI2022

Probing the Contribution of Lateral Pathways to Out–of–Plane Charge Transport in Organic Bulk Heterojunctions

The nanoscale interpenetrating electron donor–acceptor network in organic bulk heterojunction (BHJ) solar cells results in efficient charge photogeneration but creates complex 3D pathways for charge transport. At present, little is known about the extent to which out-of-plane charge flow relies on lateral electrical connectivity. In this work, a procedure, based on conductive atomic force microscopy, is introduced to quantify lateral current spreading during out-of-plane charge transport. Using the developed approach, the dependence of lateral spreading on BHJ phase separation, composition, and molecule type (small molecule vs polymer) is studied. In the small-molecule BHJ, 7,7'-(4,4-bis(2-ethylhexyl)-4H-silolo[3,2-b:4,5-b']dithiophene-2,6-diyl)bis(6-fluoro-4-(5'-hexyl-[2,2'-bithiophen]-5-yl)benzo[c]-[1,2,5]thiadiazole):(6,6)-Phenyl-C 71 -butyric acid methyl ester (p-DTS(FBTTh 2 ) 2 :PC 71 BM), an increase is observed in lateral hole current spreading as the population of donor crystallites, bearing an edge-on molecular orientation, is increased. When integrated into BHJs, the polymer donor poly(3-hexylthiophene-2,5-diyl) (P3HT) leads to greater lateral hole current spreading and more spatially uniform charge transport than the small-molecule donor, owing to in-plane charge transport along the polymer backbone. Finally, through the newly introduced electrical characterization scheme, these experiments bring to light the role of lateral electrical connectivity in assisting charge navigation across BHJs.

14 SOLAR ENERGY↗
DOE OSTI2018

Prediction of Half-Metallic Properties in Non-transition Metal-based Binary Compounds X Bi (X = Ba, Sr and Ca) with Zinc-Blende and Wurtzite Structures

In this study, structural, electronic and magnetic properties of non-transition metal-based binary compounds X Bi (X = Ba, Sr and Ca) in five different phases: rock salt, NiAs, wurtzite, zinc blende and CsCl, are investigated in order to find new sp magnetic materials used for real spintronic and other related applications. The calculations are performed by a developed full-potential augmented plane wave plus local orbitals (FP-L/APW + lo) method within the spin density functional theory. As exchange-correlation potential, we used the generalized gradient approximation of Perdew, Burke, and Ernzerhof (GGA-PBE) and the modified Becke-Johnson potential mBJ-GGA-PBE form. It is found that the magnetic moment in these compounds is mainly contributed by the spin-polarized p orbitals of Bi atoms. The WZ XBi are true half-metallic ferromagnet with opposite spin direction at Fermi energy having a magnetic moment of 2.00 μ B per formula unit.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Effects of Zn and Ca on the deformation texture evolution of Mg–Zn–Ca alloys at elevated temperatures

This work utilized crystal plasticity simulations and experimental thermo-mechanical processing to examine how Zn and Ca content affects texture evolution in Mg–Zn–Ca alloys during simulated hot rolling. Four different compositions were studied: unalloyed Mg and three Mg alloys of ZX0p50 (Mg- 0.5 wt% Zn- 0.1 wt% Ca), ZX30 (Mg-3 wt% Zn- 0.1 wt% Ca), and ZX31 (Mg-3 wt% Zn- 0.3 wt% Ca). Multi-pass Gleeble experiments simulated hot rolling using plane strain conditions. Unalloyed Mg developed a strong basal texture, while the addition of Zn and Ca significantly weakened the texture in ZX30 and ZX31; this reduction was not seen in ZX0p50. Notably, ZX31 exhibited a split basal texture aligned with the rolling direction. Crystal plasticity simulations revealed that the weaker basal texture in ZX30 and ZX31 resulted from reduced activation of basal and twinning modes compared to unalloyed Mg and Zx0p50. Increased Zn and Ca content raised the ratios of basal to pyramidal critical resolved sheer stress (CRSS) and twin to pyramidal CRSS, enhancing pyramidal slip activity and weakening the basal texture. Extension twinning played a critical role in texture development during the first deformation pass. In unalloyed Mg and ZX0p50, twinning led to a strong basal texture, while ZX30 and ZX31 had weak basal textures that increased only slightly with further deformation. The split basal poles simulated in ZX31 were consistent with the experimental findings, highlighting the interplay between alloy composition and texture evolution.

Crystal plasticity finite element↗
DOE OSTI2021

Radiation-Induced Solid-State Transformations of Uranyl Peroxides

Single-crystal X-ray diffraction studies of pristine and γ-irradiated Ca 2 [UO 2 (O 2 ) 3 ]·9H 2 O reveal site-specific atomic-scale changes during the solid-state progression from a crystalline to X-ray amorphous state with increasing dose. Following γ-irradiation to 1, 1.5, and 2 MGy, the peroxide group not bonded to Ca 2+ is progressively replaced by two hydroxyl groups separated by 2.7 Å (with minor changes in the unit cell), whereas the peroxide groups bonded to Ca 2+ cations are largely unaffected by irradiation prior to amorphization, which occurs by a dose of 3 MGy. The conversion of peroxide to hydroxyl occurs through interaction of neighboring lattice H 2 O molecules and ionization of the peroxide O–O bond, which produces two hydroxyls, and allows isolation of the important monomer building block, UO 2 (O 2 ) 2 (OH) 2 4– , that is ubiquitous in uranyl capsule polyoxometalates. Steric crowding in the equatorial plane of the uranyl ion develops and promotes transformation to an amorphous phase. In contrast, γ-irradiation of solid Li 4 [(UO 2 )(O 2 ) 3 ]·10H 2 O results in a solid-state transformation to a well-crystallized peroxide-free uranyl oxyhydrate containing sheets of equatorial edge and vertex-sharing uranyl pentagonal bipyramids with likely Li and H 2 O in interlayer positions. The irradiation products of these two uranyl triperoxide monomers are compared via X-ray diffraction (single-crystal and powder) and Raman spectroscopy, with a focus on the influence of the Li + and Ca 2+ countercations. Highly hydratable and mobile Li+ yields to uranyl hydrolysis reactions, while Ca 2+ provides lattice rigidity, allowing observation of the first steps of radiation-promoted transformation of uranyl triperoxide.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Signatures of chiral superconductivity in rhombohedral graphene

Chiral superconductors are unconventional superconducting states that break time-reversal symmetry spontaneously and typically feature Cooper pairing at non-zero angular momentum. Such states may host Majorana fermions and provide an important platform for topological physics research and fault-tolerant quantum computing. Despite intensive search and prolonged studies of several candidate systems, chiral superconductivity has remained elusive so far. Here we report the discovery of robust unconventional superconductivity in rhombohedral tetralayer and pentalayer graphene without moiré superlattice effects. We observed two superconducting states in the gate-induced flat conduction bands with T c up to 300 mK and charge density n e down to 2.4 ×10 11 cm −2 in five devices. Spontaneous time-reversal-symmetry breaking (TRSB) owing to orbital motion of the electron is found and several observations indicate the chiral nature of these superconducting states, including: (1) in the superconducting state, R xx shows magnetic hysteresis in varying out-of-plane magnetic field B ⊥ —absent from all other superconductors; (2) the superconducting states are robust against in-plane magnetic field and are developed within a spin-polarized and valley-polarized quarter-metal (QM) phase; (3) the normal states show anomalous Hall signals at zero magnetic field and magnetic hysteresis. Here, we also observed a critical B ⊥ of 1.4 T, higher than any graphene superconductivity, which indicates a strong-coupling superconductivity close to the Bardeen–Cooper–Schrieffer (BCS)–Bose–Einstein condensate (BEC) crossover. Our observations establish a pure carbon material for the study of topological superconductivity, with the promise to explore Majorana modes and topological quantum computing.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Structural, electronic and optical properties of well-known primary explosive: Mercury fulminate

Mercury Fulminate (MF) is one of the well-known primary explosives since 17th century and it has rendered invaluable service over many years. However, the correct molecular and crystal structures are determined recently after 300 years of its discovery. In the present study, we report pressure dependent structural, elastic, electronic and optical properties of MF. Non-local correction methods have been employed to capture the weak van der Waals interactions in layered and molecular energetic MF. Among the non-local correction methods tested, optB88-vdW method works well for the investigated compound. The obtained equilibrium bulk modulus reveals that MF is softer than the well known primary explosives Silver Fulminate (SF), silver azide and lead azide. MF exhibits anisotropic compressibility (b > a > c) under pressure, consequently the corresponding elastic moduli decrease in the following order: C{sub 22} > C{sub 11} > C{sub 33}. The structural and mechanical properties suggest that MF is more sensitive to detonate along c-axis (similar to RDX) due to high compressibility of Hg⋯O non-bonded interactions along that axis. Electronic structure and optical properties were calculated including spin-orbit (SO) interactions using full potential linearized augmented plane wave method within recently developed Tran-Blaha modified Becke-Johnson (TB-mBJ) potential. The calculated TB-mBJ electronic structures of SF and MF show that these compounds are indirect bandgap insulators. Also, SO coupling is found to be more pronounced for 4d and 5d-states of Ag and Hg atoms of SF and MF, respectively. Partial density of states and electron charge density maps were used to describe the nature of chemical bonding. Ag—C bond is more directional than Hg—C bond which makes SF to be more unstable than MF. The effect of SO coupling on optical properties has also been studied and found to be significant for both (SF and MF) of the compounds.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Evolution of charge density wave soft phonon modes in Pd 𝑥 ⁢ErTe 3

Here, we investigated the lattice dynamics of quasi-two-dimensional Pd-intercalated ErTe 3 in relation to its charge-density-wave (CDW) transitions by means of x-ray diffuse and meV-resolution inelastic x-ray scattering. In pristine ErTe 3 , CDW order develops at orthogonal in-plane wave vectors q$^𝑐_1$ =(0,0,0.29) (the 𝑐−CDW ) and q$^𝑎_2 $= (0.31,0,0) (the 𝑎−CDW ), with transition temperatures $𝑇^𝑐_1$ = 270K and $𝑇^𝑎_2$ = 160K, respectively. Remarkably, we observe diffuse x-ray scattering already near the higher transition temperature $𝑇^𝑐_1$ along 𝑎−CDW but at a slightly different wave vector q$^𝑎_1$ = (0.29,0,0). Inelastic x-ray scattering for Pd 0.01 ⁢ErTe 3 shows that a partial phonon softening at q$^𝑎_1$, underscoring the strong competition between ordering tendencies along the nearly equivalent in-plane axes of the orthorhombic lattice. For intercalation levels 𝑥 ≥ 0.02, the 𝑎−CDW state is suppressed. Nevertheless, a similar correlation between phonon softening and diffuse scattering persists along the [100] direction, again observed at q$^𝑎_1$ = (0.29,0,0) and $𝑇^𝑐_1$. These findings suggest that the 𝑎−CDW is fully suppressed for 𝑥 ≥ 0.02, and that the residual diffuse scattering at originates from the partial phonon softening associated with the 𝑐−CDW, reflected by the near equality of the absolute size of q$^𝑐_1$ and q$^𝑎_1$.

Maity, Avishek [Technische Univ. München, Garching↗
DOE OSTI2020

Ultrafast Enhancement of Ferromagnetic Spin Exchange Induced by Ligand-to-Metal Charge Transfer

Here, we theoretically predict and experimentally demonstrate a nonthermal pathway to optically enhance superexchange interaction energies in a material based on exciting ligand-to-metal charge-transfer transitions, which introduces lower-order virtual hopping contributions that are absent in the ground state. We demonstrate this effect in the layered ferromagnetic insulator CrSiTe 3 by exciting Te-to-Cr charge-transfer transitions using ultrashort laser pulses and detecting coherent phonon oscillations that are impulsively generated by superexchange enhancement via magneto-elastic coupling. This mechanism kicks in below the temperature scale where short-range in-plane spin correlations begin to develop and disappears when the excitation energy is tuned away from the charge-transfer resonance, consistent with our predictions.

36 MATERIALS SCIENCE↗