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At least 289 records · Page 16

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DOE OSTI2026

Charge correlations and magnetoelastic coupling in intercalated transition metal dichalcogenides

The large van der Waals gap in transition metal dichalcogenides (TMDs) offers an avenue to tune the ground state of 2D materials through the intercalation of magnetic atoms. Here, we investigate the charge correlations in Fe 1/3 ⁢TaS 2 , Co 1/3 ⁢TaS 2 , and Fe 0.35 ⁢NbS 2 by combining angle-resolved photoemission spectroscopy (ARPES), x-ray scattering, magnetometry, and density functional theory (DFT). We find that, while short-range charge fluctuations develop in Ta-based compounds, Fe 0.35 ⁢NbS 2 exhibits long-range charge order which is strongly coupled with magnetic order and tunable by external magnetic field. Our electronic structure analysis reveals that intercalation reconstructs the Fermi surface via charge transfer and band renormalization, yet does not generate the nesting conditions compatible with the observed ordering vectors. Complementary phonon calculations further exclude a conventional electron-phonon origin of charge order. Together, these results establish magnetoelastic coupling as the dominant mechanism behind charge ordering in Fe 0.35 ⁢NbS 2 and highlight the contrasting role of Nb and Ta hosts in stabilizing correlated ground states in intercalated TMDs.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Extraordinary frequency stabilization by resonant nonlinear mode coupling

Here, we show that a self-sustained oscillator with a frequency-selective element operating with two nonlinearly coupled modes can achieve a level of frequency stability well beyond that available using single-mode operation. The system of interest consists of a self-sustained oscillator based on a nonlinear primary mode that is coupled via an internal resonance to a passive secondary mode. Analysis of a generic model for this resonance with both additive and multiplicative noises reveals that the stability improvements accrue from two sources: (i) nonlinear frequency veering in the primary mode, a classical analogue to quantum-level repulsion, that eliminates amplitude-to-frequency noise conversion; and (ii) phase cleaning of the oscillator through an intrinsic phase constraint arising from synchronization of the modes. This latter effect can significantly reduce the effects of intrinsic frequency fluctuations of the primary mode, which are not accessible by any known strategy using single-mode operation. The theoretical predictions are supported by experimental measurements of a microelectromechanical systems-based oscillator that demonstrate a reduction in oscillator line width of several orders of magnitude. This approach offers a means of optimizing frequency stability in self-sustained oscillators, which has direct implications for applications in timekeeping and sensing.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Electron-phonon coupling in M⁢n 1−𝑥 ⁢F⁡e 𝑥⁢ Si

We present a study of the lattice dynamical properties of M⁢n 1−𝑥⁢ F⁡e 𝑥 ⁢Si with 0≤𝑥≤0.22. Employing time-of-flight neutron spectroscopy and inelastic x-ray scattering, we investigate the doping dependence of phonon energies, 𝐸 ph , and linewidths, Γ ph . We find anomalous softening and broadening of a phonon mode propagating along the direction. Ab initio lattice dynamical calculations link this softening to an enhanced electron-phonon coupling due to the doping-dependent changes of the Fermi surface. In conclusion, we discuss an interplay of increased electron-phonon coupling and reduced ordered magnetic moments in M⁢n 1−𝑥⁢ F⁡e 𝑥 ⁢Si.

Density functional theory↗

DOE OSTI2024

Unitary coupled-channel three-body amplitude with pions and kaons

Three-body dynamics above threshold is required for the reliable extraction of many amplitudes and resonances from experiment and lattice QCD. The S-matrix principle of unitarity can be used to construct dynamical coupled-channel approaches in which three particles scatter off each other, rearranging two-body subsystems by particle exchange. This paper reports the development of a three-body coupled-channel, amplitude including pions and kaons. The unequal-mass amplitude contains two-body S- and P-wave subsystems (“isobars”) of all isospins, 𝐼 = 0,1/2,1,3/2,2 , and it also allows for transitions within a given isobar. The 𝑓 0 ⁡(500)⁢(𝜎),𝑓 0 ⁡(980),𝜌⁡(700),𝐾$^{*}_{0}$⁡(700)⁢(𝜅), and 𝐾*⁡(892) resonances are included, apart from repulsive isobars. Different methods to evaluate the amplitude for physical momenta are discussed. Production amplitudes for 𝑎 1 quantum numbers are shown as a proof of principle for the numerical implementation.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2024

Spin-Charge-Lattice Coupling across the Charge Density Wave Transition in a Kagome Lattice Antiferromagnet

Understanding spin and lattice excitations in a metallic magnetic ordered system forms the basis to unveil the magnetic and lattice exchange couplings and their interactions with itinerant electrons. Kagome lattice antiferromagnet FeGe is interesting because it displays a rare charge density wave (CDW) deep inside the antiferromagnetic ordered phase that interacts with the magnetic order. Here, we use neutron scattering to study the evolution of spin and lattice excitations across the CDW transition 𝑇 CDW in FeGe. While spin excitations below ∼100 meV can be well described by spin waves of a spin-1 Heisenberg Hamiltonian, spin excitations at higher energies are centered around the Brillouin zone boundary and extend up to ∼180 meV consistent with quasiparticle excitations across spin-polarized electron-hole Fermi surfaces. Furthermore, 𝑐-axis spin wave dispersion and Fe-Ge optical phonon modes show a clear hardening below 𝑇 CDW due to spin-charge-lattice coupling but with no evidence of a phonon Kohn anomaly. By comparing our experimental results with density functional theory calculations in absolute units, we conclude that FeGe is a Hund’s metal in the intermediate correlated regime where magnetism has contributions from both itinerant and localized electrons arising from spin polarized electronic bands near the Fermi level.

charge density waves↗

DOE OSTI2025

Microscopic origin of temperature-dependent magnetism in spin-orbit-coupled transition metal compounds

A few 4 d and 5 d transition metal compounds with various electron fillings were recently found to exhibit magnetic susceptibilities χ and magnetic moments that deviate from the well-established Kotani model. This model has been considered for decades to be the canonical expression for descriing the temperature dependence of magnetism in systems with nonnegligible spin-orbit coupling effects. In this paper, we uncover the origin of such discrepancies and determine the applicability and limitations of the Kotani model by calculating the temperature dependence of the magnetic moments of a series of 4 d (Ru-based) and 5 d (W-based) systems at different electron fillings. For this purpose, we perform exact diagonalization of -derived relativistic multiorbital Hubbard models on finite clusters and compute their magnetic susceptibilities. Comparison with experimentally measured magnetic properties indicates that contributions such as a temperature-independent χ 0 background, crystal field effects, Coulomb and Hund's couplings, and intersite interactions—not included in the Kotani model—are especially crucial for correctly describing the temperature dependence of χ and magnetic moments at various electron fillings in these systems. Based on our results, we propose a generalized approach beyond the Kotani model to accurately describe their magnetism. Published by the American Physical Society 2025

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2026

Lattice-Charge Coupling in a Trilayer Nickelate with Intertwined Density Wave Order

Intertwined charge and spin correlations are ubiquitous in a wide range of transition metal oxides and are often perceived as intimately related to unconventional superconductivity. Theoretically envisioned as driven by strong electronic correlations, the intertwined order is usually found to be strongly coupled to the lattice as signaled by pronounced phonon softening. Recently, both charge and spin density waves (CDW and SDW) and superconductivity have been discovered in several Ruddlesden-Popper (RP) nickelates, in particular trilayer nickelates 𝑅⁢𝐸 4⁢ Ni 3 ⁢O 10 (𝑅⁢𝐸 = Pr, La). The nature of the intertwined order and the role of lattice-charge coupling are at the heart of the debate about these materials. Using inelastic x-ray scattering, we mapped the low-energy phonon dispersions in 𝑅⁢𝐸 4⁢ Ni 3 ⁢O 10 and found no evidence of softening near the CDW wave vector over a wide temperature range, which contrasts with the pronounced anomalies frequently observed in cuprate superconductors. Calculations of the electronic susceptibility revealed a peak at the observed SDW ordering vector but not at the CDW wave vector. Our experimental and theoretical findings highlight the crucial role of the spin degree of freedom and establish a foundation for understanding the interplay between superconductivity and density-wave transitions in RP nickelate superconductors and beyond.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Anomalous dispersion in coupled surface plasmons and excitons

We studied dispersion in Rhodamine laser dyes in the Kretschmann geometry and found (i) multi-branch “staircase” dispersion curves in singly doped and double doped PMMA polymer, (ii) emergence of the new dispersion “fork” branch, (iii) unparallel dispersion and coupling in the mixture of two different dyes, and (iv) effect of high dye concentration on strong coupling without metal.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Towards machine-learning a fully-coupled constitutive model for thermal-hydraulic fracture in geothermal systems: phase I (Final Report)

This project, entitled “Towards machine-learning a fully-coupled constitutive model for thermal-hydraulic fracture in geothermal systems: phase I,” addresses challenges in understanding and controlling subsurface fracture networks, which are crucial for applications like deep geothermal heat mining and deep-crustal minerals/metals/hydrogen extraction. The research focuses on advancing the understanding of coupled thermal-hydro-mechanical-chemical (THMC) processes in geologic materials, particularly under the high temperature and pressure conditions found in the deep crust. This seed grant focused specifically on thermal cracking and the development of new constitutive models. Significant progress was made in both experimental and theoretical domains. To study micro-scale fracture formation, the project demonstrated the ability to create thermal cracking under stress in granite samples using a Paterson Gas-medium Deformation Apparatus.

15 GEOTHERMAL ENERGY↗

DOE OSTI2024

Coupling of Infrared Active Colloidal Quantum Dots and Amorphous Selenium for Fast and Sensitive Photodetection

Colloidal quantum dot (CQD) based infrared (IR) photodetectors offer facile wavelength tunability in the IR and low-cost fabrication. However, owing to their large surface areas, CQDs intrinsically have significant surface traps critically affecting the speed of CQD photodetectors, typically mediated through tedious surface passivation efforts. In this report, an alternative strategy involving coupling of near-IR photoactive lead sulfide CQDs with a thermally evaporated amorphous selenium (a-Se) hole transport layer is proposed. By separating the detector into a photon absorbing CQD region and a charge transport a-Se region, the study takes advantage of the extremely low noise, predominantly hole-only transport process in a-Se. Here, a high 3 dB bandwidth of 2.5 MHz and a competitive specific detectivity of 2.5 × 10 11 Jones at room temperature are demonstrated at 980 nm. This report serves as a first demonstration of strong coupling between an IR active CQD absorber and a-Se, which paves the path to obtain fast and highly photoresponsive IR photodetection in the future.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Strain‐Driven Stabilization of a Room‐Temperature Chiral Multiferroic with Coupled Ferroaxial and Ferroelectric Order

Noncollinear ferroic materials are sought after as testbeds to explore the intimate connections between topology and symmetry, which result in electronic, optical, and magnetic functionalities not observed in collinear ferroic materials. For example, ferroaxial materials have rotational structural distortions that break mirror symmetry and induce chirality. When ferroaxial order is coupled with ferroelectricity arising from a broken inversion symmetry, it offers the prospect of electric-field-control of the ferroaxial distortions and opens up new tunable functionalities. However, chiral multiferroics, especially ones stable at room temperature, are rare. A strain-stabilized, room-temperature chiral multiferroic phase in single crystals of BaTiS 3 is reported here. Using first-principles calculations, the stabilization of this multiferroic phase having P6 3 space group for biaxial tensile strains exceeding 1.5% applied on the basal ab-plane of the room temperature P6 3 cm phase of BaTiS 3 is predicted. The chiral multiferroic phase is characterized by rotational distortions of TiS 6 octahedra around the long c-axis and polar displacement of Ti atoms along the c-axis. Furthermore, the ferroaxial and ferroelectric distortions and their domains in P6 3 -BaTiS 3 are directly resolved using atomic resolution scanning transmission electron microscopy. Landau-based phenomenological modeling predicts a strong coupling between the ferroelectric and the ferroaxial order making P6 3 -BaTiS 3 an attractive test bed for achieving electric-field-control of chirality.

Chalcogenide↗

DOE OSTI2025

Interfacial Strong Coupling and Negative Dispersion of Propagating Polaritons in Freestanding Oxide Membranes

Membranes of complex oxides like perovskite SrTiO3 extend the multi-functional promise of oxide electronics into the nanoscale regime of 2D materials. Here, it is demonstrated that freestanding oxide membranes supply a reconfigurable platform for nano-photonics based on propagating surface phonon polaritons. Infrared near-field imaging and spectroscopy enabled by a tunable ultrafast laser are applied to study pristine nano-thick SrTiO3 membranes prepared by hybrid molecular beam epitaxy. As predicted by coupled mode theory, it is found that strong coupling of interfacial polaritons realizes symmetric and antisymmetric hybridized modes with simultaneously tunable negative and positive group velocities. By resolving reflection of these propagating modes from membrane edges, defects, and substrate structures, their dispersion is quantified with position-resolved nano-spectroscopy. Remarkably, polariton negative dispersion is found to be both robust and tunable through choice of membrane dielectric environment and thickness, and proposes a novel design for in-plane Veselago lensing harnessing this control. This work lays the foundation for tunable transformation optics at the nanoscale using polaritons in a wide range of freestanding complex oxide membranes.

freestanding oxide membranes↗

DOE OSTI2025

Selective Recovery of Critical Minerals from Simulated Electronic Wastes Via Reaction‐Diffusion Coupling

Abstract Atom‐ and energy‐efficient chemical separations are urgently needed to meet the surging demand for critical materials that has strained supply chains and threatened environmental damage. In this study, we used reaction‐diffusion coupling to separate iron, neodymium, and dysprosium ions from model feedstocks of permanent magnets, which are typically found in electronic wastes. Feedstock solutions were placed in contact with a hydrogel loaded with potassium hydroxide and/or dibutyl phosphate, resulting in complex precipitation patterns as the various metal ions diffused into the reaction medium. Specifically, we observed the precipitation of up to 40 mM of iron from the feedstock, followed by the enrichment of 73 % dysprosium, and the extraction of >95 % neodymium product at a further distance from the solution‐gel interface. We designed a series of experiments and simulations to determine the relevant ion diffusivities, D Nd =5.4×10 −10 and D Dy =5.1×10 −10 m 2 /s, and precipitation rates, k Nd =1.0×10 −5 and k Dy =5.0×10 −3 m 9 mol −3 s −1 , which enabled a numerical model to be established for predicting the distribution of products in the reaction medium. Our proof‐of‐concept study validates reaction‐diffusion coupling as an effective and versatile approach for critical materials separations, without relying on ligands, membranes, resins, or other specialty chemicals.

Wang, Qingpu [Physical and Computational Sciences ↗

DOE OSTI2024

Enhanced Interfacial Electron Transfer in Photocatalyst-Natural Enzyme Coupled Artificial Photosynthesis System: Tuning Strategies and Molecular Simulations

Laccase is capable of catalyzing a vast array of reactions, but its low redox potential limits its potential applications. The use of photocatalytic materials offers a solution to this problem by converting absorbed visible light into electrons to facilitate enzyme catalysis. Herein, MIL-53(Fe) and NH 2 -MIL-53(Fe) serve as both light absorbers and enzyme immobilization carriers, and laccase is employed for solar-driven chemical conversion. Electron spin resonance spectroscopy results confirm that visible light irradiation causes rapid transfer of photogenerated electrons from MOF excitation to T1 Cu(II) of laccase, significantly increasing the degradation rate constant of tetracycline (TC) from 0.0062 to 0.0127 min -1 . Conversely, there is only minimal or no electron transfer between MOF and laccase in the physical mixture state. Theoretical calculations demonstrate that the immobilization of laccase's active site and its covalent binding to the metal-organic framework surface augment the coupled system's activity, reducing the active site accessible from 27.8 to 18.1 Å. In conclusion, the constructed photo-enzyme coupled system successfully combines enzyme catalysis’ selectivity with photocatalysis's high reactivity, providing a promising solution for solar energy use.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Multipoint Aerostructural Optimization of Wind Turbine Rotors Using a Coupled Blade‐Resolved Aerostructural Solver

Physics‐based design optimization workflows thread the needle between computational cost limitations and simulation complexity, often compromising between modeling detail and the range of operating design conditions. Multipoint aerostructural optimization of wind turbine rotors has so far been confined to low‐fidelity analyses or to high‐fidelity studies with simplified structural models, leaving the most complex design trade‐offs unexplored. We close this gap by performing the first tightly coupled gradient‐based multipoint aerostructural rotor optimization using 3D aerodynamic and structural solvers with discrete coupled adjoints. The optimizer simultaneously varies blade planform, airfoil shapes, and structural thickness through more than 270 design variables, minimizing a weighted combination of rotor mass and power across multiple wind speeds. Applied to a modified DTU 10‐MW benchmark under conservative structural and aerodynamic constraints, our multipoint optimization reduces rotor mass by up to 36% and increases power by 12%–15% across the main operating conditions; biasing the objective toward power yields power gains up to 18% and a 17% mass reduction. For a nominal wind distribution, 3‐point rotor designs accounting for low RPM and high thrust conditions capture dominant trade‐offs and outperform single‐point designs. Adding two off‐design points changes individual‐condition power by less than 3% but leaves the weighted average within 0.5%, and the mass‐power bias has a stronger effect on the final design than the operating‐point weighting itself. Our framework extends naturally to richer load cases and site‐specific wind distributions, providing a basis for high‐fidelity multipoint design earlier in industrial workflows.

17 WIND ENERGY↗

DOE OSTI2024

Universal fine grained asymptotics of free and weakly coupled quantum field theory

We give a rigorous proof that in any free quantum field theory with a finite group global symmetry G, on a compact spatial manifold, at sufficiently high energy, the density of states ρ α (E) for each irreducible representation α of G obeys a universal formula as conjectured by Harlow and Ooguri. We further prove that this continues to hold in a weakly coupled quantum field theory, given an appropriate scaling of the coupling with temperature. This generalizes similar results that were previously obtained in (1 + 1)-D to higher spacetime dimension. We discuss the role of averaging in the density of states, and we compare and contrast with the case of continuous group G, where we prove a universal, albeit different, behavior.

Discrete Symmetries↗

DOE OSTI2026

Measurement of the Zγ production cross section and search for anomalous neutral triple gauge couplings in pp collisions at $ \sqrt{s}=13 $ TeV

A measurement of the fiducial cross section of the associated production of a Z boson and a high-p$_{T}$ photon, where the Z decays to two neutrinos, and a search for anomalous triple gauge couplings are reported. The results are based on data collected by the CMS experiment at the LHC in proton-proton collisions at $ \sqrt{s}=13 $ TeV during 2016-2018, corresponding to an integrated luminosity of 138 fb$^{−1}$. The fiducial Zγ cross section, where a photon with a p$_{T}$ greater than 225 GeV is produced in association with a Z, and the Z decays to a $ \upnu \overline{\upnu} $ pair $ \left(\mathrm{Z}\left(\upnu \overline{\upnu}\right)\upgamma \right) $, is measured to be $ {23.3}_{-1.3}^{+1.4} $ fb, in agreement, within uncertainties, with the standard model prediction. The differential cross section as a function of the photon p$_{T}$ has been measured and compared with standard model predictions computed at next-to-leading and at next-to-next-to-leading order in perturbative quantum chromodynamics. Constraints have been placed on the presence of anomalous couplings that affect the ZZγ and Zγγ vertex using the p$_{T}$ spectrum of the photons. The observed 95% confidence level intervals for CP-conserving $ {h}_3^{\upgamma} $ and $ {h}_4^{\upgamma} $ are determined to be (−3.4, 3.5)×10$^{−4}$ and (−6.8, 6.8)×10$^{−7}$, and for $ {h}_3^{\mathrm{Z}} $ and $ {h}_4^{\mathrm{Z}} $ they are (−2.2, 2.2)×10$^{−4}$ and (−4.1, 4.2)×10$^{−7}$, respectively. These are the strictest limits to date on $ {h}_3^{\upgamma} $, $ {h}_3^{\mathrm{Z}} $ and $ {h}_4^{\mathrm{Z}} $.[graphic not available: see fulltext]

Hayrapetyan, Aram [Yerevan Phys. Inst.]↗

DOE OSTI2024

Accidental suppression of Wilson coefficients in Higgs coupling

Higgs couplings are essential probes for physics beyond the Standard Model (BSM) since they can be modified by new physics, such as through the Higgs portal interaction |H| 2 Ο. These modifications influence Higgs interactions via dimension-6 operators of the form (∂|H| 2 ) 2 and |H| 6 , which are generally expected to be of comparable size. This paper discusses a phenomenon of accidental suppression, where the |H| 6 coupling is significantly smaller than (∂|H| 2 ) 2 . This suppression, arising from the truncation of the tree-level effective potential, lacks a clear symmetry explanation but persists in portal models. This paper aims to inspire further studies on additional instances of accidental suppression without symmetry explanations or a general framework to characterize such suppression. We also discuss constraints, at the HL-LHC and future colliders, on the Wilson coefficients of the two dimension-6 operators for various benchmark scenarios of the concrete model.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗