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All sourcesNASA NTRSDOE OSTI
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 OSTI2020

Study of the magnetic interface and its effect in Fe/NiFe bilayers of alternating order

We present a comprehensive study on the magnetization reversal in the Fe/NiFe bilayer system by alternating the order of the magnetic layers. All the samples show growth-induced uniaxial magnetic anisotropy due to the oblique angle deposition technique. Strong interfacial exchange coupling between the Fe and NiFe layers leads to single-phase hysteresis loops in the bilayer system. The strength of coupling being dependent on the interface changes upon alternating the order of magnetic layers. The magnetic parameters such as coercivity H C , and anisotropy field H K become almost doubled when a NiFe layer is grown over the Fe layers. This enhancement in the magnetic parameters is primarily dependent on the increase of the thickness and magnetic moment of the Fe–NiFe interfacial layer as revealed from the polarized neutron reflectivity (PNR) data of the bilayer samples. The difference in the thickness and magnetization of the Fe–NiFe interfacial layer indicates the modification of the microstructure by alternating the order of the magnetic layers of the bilayers. The interfacial magnetic moment increased by almost 18% when the NiFe layer was grown over the Fe layer. In spite of the different values of anisotropy fields and modified interfacial exchange coupling, the Gilbert damping constant values of the ferromagnetic bilayers remain similar to the single NiFe layer.

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

Rapid Prototyping for Nanoparticle-Based Photonic Crystal Fiber Sensors

The advent of nanotechnology has motivated a revolution in the development of miniaturized sensors. Such sensors can be used for radiation detection, temperature sensing, radio-frequency sensing, strain sensing, and more. At the nanoscale, integrating the materials of interest into sensing platforms can be a common issue. One promising platform is photonic crystal fibers, which can draw in optically sensitive nanoparticles or have its optical properties changed by specialized nanomaterials. However, testing these sensors at scale is limited by the the need for specialized equipment to integrate these photonic crystal fibers into optical fiber systems. Having a method to enable rapid prototyping of new nanoparticle-based sensors in photonic crystal fibers would open up the field to a wider range of laboratories that could not have initially studied these materials in such a way before. This manuscript discusses the improved processes for cleaving, drawing, and rapidly integrating nanoparticle-based photonic crystal fibers into optical system setups. The method proposed in this manuscript achieved the following innovations: cleaving at a quality needed for nanoparticle integration could be done more reliably (≈100% acceptable cleaving yield versus ≈50% conventionally), nanoparticles could be drawn at scale through photonic crystal fibers in a safe manner (a method to draw multiple photonic crystal fibers at scale versus one fiber at a time), and the new photonic crystal fiber mount was able to be finely adjusted when increasing the optical coupling before inserting it into an optical system (before, expensive fusion splicing was the only other method).

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

A Multidisciplinary Approach to Integrated Energy Systems: Advanced Nuclear Plants with Thermal Storage for Dynamic and Flexible Operation in Diverse Markets

Energy supply, distribution, and demand are continuously evolving in accordance with the integration of new power generation sources. In the United States, there is a progressive shift toward incorporating fluctuating energy sources such as wind and solar into the energy mix, alongside the distributed generation. Simultaneously, we are seeing a revolution in consumer technologies such as electric vehicles, energy devices for both residential and commercial use, and industrial processes—all contributing to a fundamental change in energy consumption dynamics. These scenarios have led to huge demand for enhanced flexibility from nuclear power plants (NPPs), requiring them to operate with unprecedented adaptability. Furthermore, advanced NPPs (A-NPPs) could potentially apply to scenarios in which power generation flexibility is prioritized over its current and conventional baseload generation capacity for traditional demand patterns. The present work covers several configurations for coupling nuclear energy production with thermal energy storage (TES). Previous work evaluated systems entailing a simple nuclear-TES configuration that used steam as a heat source for the TES of three different advanced reactors (ARs), but its heat diversion ratio (HDR) for charging was limited. The present work proposes a new configuration that features full decoupling of the nuclear reactor and the power cycle, using reactor coolant (i.e., gas) as a heat source for the TES and offering a theoretically unlimited HDR. This configuration is, however, more complex, as both high- and low-temperature TES (HT-TES and LT-TES) systems are required in order to cover the extended temperature range. Although this configuration imposes certain limitations on the discharge system configuration, it also presents the opportunity to design a more efficient system. For this case in particular, a steam reheat cycle is advantageous. Conventional TES systems take advantage of nominal efficiency when discharging, whereas the reheat cycle in the fully decoupled TES system affords a significant efficiency increase over conventional cases. Material selection, component/equipment sizing, and costing analyses were performed, followed by economic dispatch and size optimization. Dynamic models were developed for the decoupled system in order to generate insights into aspects of off design operation (e.g., drops in cycle efficiency), and these models enable exploration of potential mitigation strategies for addressing such drops. The models also highlight the need to design fail-safes that ensure continuous operational stability and minimize the impact of power ramping on the reactor parameters.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2026

First ARM Mobile Facility (AMF1) Aerosol Observing System (AOS01) Instrument Handbook

The U.S. Department of Energy Atmospheric Radiation Measurement (ARM) user facility Mobile Aerosol Observing System – Aerosols (MAOS-A), designated AOS01, entered service in March of 2012 at the Los Alamos National Laboratory for the Pajarito Aerosol Coupling to Ecosystems (PACE) field campaign. The Aerosol Observing System is meant to be a standalone, completely autonomous, aerosol sampling system. It requires only power, 208VAC 1φ or 440 VAC 1φ, and an internet connection to be operational. The physical structure is a standard-sized shipping container, 20 feet long by 8 feet wide. Inside, the walls, ceiling, and floor are insulated using >3.5” of spray polyurethane foam with an R-value of 6.2/inch of insulation. The interior walls, floor and ceiling are lined with ¾” plywood for durability and have integrated unistrut for mounting equipment.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Flash radiotherapy accelerator

Methods, devices and systems for ultra-high dose radiotherapy are disclosed. The described techniques rely in-part on active switching control of a photoconductive switch during the time the accelerator is accelerating charged particles to produce the output radiation at the desired dose rates. One flash radiotherapy system includes an induction accelerator, and a controllable switch coupled to the induction accelerator. The switch is operable to produce a plurality of voltage pulses to drive the induction accelerator. The radiotherapy system also includes a radiation measurement device to measure output radiation produced by the radiotherapy system and provide feedback to the controllable switch. The controllable switch is operable to, based on the received feedback, modify an amplitude, shape, spacing, number or width of the voltage pulses that are supplied to the particle accelerator to deliver the desired output radiation.

Sampayan, Stephen E.↗
DOE OSTI2020

Assessment of Survey Results from Advanced Reactor Industry Domain Experts on Nonlinear Soil-Structure Interaction Analysis Software Verification and Validation

The seismic load case has a significant impact on the design and cost of nuclear power plants. Given the need to substantially reduce cost, advanced reactor designers are looking to leverage numerical tools that enable seismic analysis of an integrated vessel/support/structure/soil system. Modern nonlinear analysis tools provide a solution, capturing dynamic coupling between components (including soil-structure interaction (SSI)) concurrent with nonlinear behavior in one or more parts of the system. Although these methods have a rich history of technical development and implementation, software quality assurance (SQA) following nuclear industry standards remains a significant burden for those wishing to adopt such methods for advanced reactor design and licensing. To reduce the SQA burden, this project will develop the guidance for SQA verification and validation (V&V) of coupled nonlinear SSI analysis tools, to include a test matrix of software features and test problems to support commercial grade dedication (CGD). The guidance is intended to be technology-neutral: supporting designers of all advanced reactors. To maximize the value of the project to reactor designers, the project team performed focused surveys of and interviews with advanced reactor designers. Additionally, the project surveyed members of the broader industry involved in reactor design and licensing. The aggregated industry feedback consists of written survey responses, live polling responses, focused interviews, and informal feedback provided after outreach presentations, collectively referred to as “survey results”. Herein, the survey results are reported, reviewed, and assessed to inform follow-on project activities. The survey results confirmed the familiarity of the industry with the coupled nonlinear SSI analysis. They also affirm the project need based upon the expressed intent to (1) incorporate nonlinear features and (2) pursue the coupled nonlinear SSI analysis to reduce seismic demands and construction costs. All reactor designers indicated their intent to incorporate two or more nonlinear features, and all reactor designer respondents opined that the coupled nonlinear SSI analysis would allow for the optimization of the reactor design and construction. However, the programmatic challenges, whether real or perceived, present a significant barrier to reactor designers. The barrier most commonly identified by the reactor designer population was regulatory risk, with 70% citing this as a reason not to pursue the approach. The perceived regulatory risk identified by the reactor designers underscores the importance of regulator engagement and dialogue in this project. Additionally, half of the reactor designers identified cost and lack of guidance as a deterrent. The survey results also provide insights to tailor specific aspects of the guidance document and test matrix. The project plans to prepare both a formal referenceable guidance document and a collaborative, web-based test matrix and problem set. The project will focus on more complete test problem definitions for the prioritized nonlinear features over shallower problem descriptions for a larger set of features. The nonlinearities prioritized as high based upon survey feedback include fluid-structure interaction and seismic isolation and energy dissipation devices. The nonlinearities prioritized as intermediate include nonlinear geomaterials, nonlinear concrete, nonlinear steel, and interface/contact nonlinearity. Deep embedment and the associated nonlinear phenomena are assigned the lowest priority based upon survey feedback.

42 ENGINEERING↗
DOE OSTI2022

Kuramoto synchronization of quantum tunneling polarons for describing the dynamic structure in cuprate superconductors

A major open topic in cuprates is the interplay between the lattice and electronic dynamics and the importance of their coupling to the mechanism of high-temperature superconductivity (HTSC). As evidenced by extended x-ray absorption fine structure (EXAFS) experiments, anharmonic structural effects are correlated with the charge dynamics and the transition to a superconducting phase in different HTSC compounds. Here, in this paper, we describe how structural anharmonic effects can be coupled to electronic and lattice dynamics in cuprate systems by performing the exact diagonalization of a prototype anharmonic many-body Hamiltonian on a relevant 6-atom cluster and show that the EXAFS results can be understood as a Kuramoto synchronization transition between coupled internal quantum tunneling of polarons associated with the two-site distribution of the copper–apical oxygen (Cu-O ap ) pair in the dynamic structure. The transition is driven by the anharmonicity of the lattice vibrations and promotes the pumping of charge, initially stored at the apical oxygen reservoirs, into the copper-oxide plane. Simultaneously, a finite projection of the internal quantum tunneling polaron extends to the copper–planar oxygen (Cu-O pl ) pair. All these findings allow an interpretation based on an effective quantum-mechanical triple-well potential associated with the oxygen sites of the 6-atom cluster, which accurately represents the phase synchronization of apical oxygens and lattice-assisted charge transfer to the CuO 2 plane.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Coupled Microbial-Conversion and Computational-Fluid-Dynamics (CFD) Models for Butanediol Production in Micro-Aerated Reactors

Microbial conversion of substrates to macromolecules has been widely used in the synthesis of value-added products in pharmaceutical and biotechnology industries. These bioreactions are also being investigated in the production of low-value commodities such as biofuels [1]. Gas-liquid mass-transfer and transport-reaction coupling are important challenges when designing and scaling up these reactor systems. Experiments in wellmixed small-scale reactors have enabled characterization of microbial reactivity, while their coupling with macroscale transport remains relatively unexplored. In this work, we use a coupled metabolic-CFD model to study the action of a genetically engineered microbe Zymomonas mobilis [2] on sugars to produce 2,3-Butanediol (BDO). BDO is an important hydrocarbon intermediate that can be catalytically upgraded to several fuels and chemicals [3]. An important aspect to this particular microbial conversion is the need for micro-aerated environments as opposed to traditional aerobic fermentation. Slight variations in oxygen concentration can result in competing reaction pathways that disable BDO production. Hence, gas-liquid mass transfer and transport need to be optimized in large-scale reactors to maximize BDO production, for which CFD is a valuable tool. The aerobic-fermentation CFD model previously developed by the authors [5] for simulating bubble-column and airlift reactors at scale was used in this study. The Reynolds-averaged mass, momentum and energy transport equations for interpenetrating gas and liquid phase are solved in this model along with the transport and interphase mass transfer of oxygen. Our previous work used a phenomenological model for microbial oxygen uptake that neglected microbial growth and other reaction pathways. In this work, a detailed metabolic model enabled prediction of product formation and inhibition pathways. In order to manage computational cost, we used a subcycling technique [6] that takes advantage of the clear separation in transport (~ 200 sec) and reaction (~ 2-3 hours) timescales. The CFD model is first solved to steady state, after which the metabolic model is advanced at every cell in the computational domain using the local oxygen concentration. The CFD model is then run to achieve a new steady state that provides a new oxygen distribution for the metabolic model. This process, where reaction and fluid updates are interleaved together, is iterated until reactants are completely exhausted. This work will examine the performance of different reactor designs such as bubble column and airlift reactors at scale (250-500 m3). Oxygen mass-transfer coefficient and distribution are critically analyzed among reactors, and optimization studies pertaining to aeration is presented. Furthermore, it has been observed in experiments that high BDO production may be achieved by manipulating the aerobic environment over the course of reaction, such that oxygen concentration is high during the growth phase, and very low as sugar is depleted. This characteristic will be addressed by our simulations for which a timedependent scheduling strategy for aeration is presented that maximizes BDO production. [1] Humbird, D., Davis, R., and McMillan, J., Aeration costs in stirred-tank and bubble column bioreactors, Biochemical Engineering Journal, 127, 161—166, 2017 [2] Yang, S., Mohagheghi, A., Franden, M. A., Chou, Y.-C., Chen, X., Dowe, N., Himmel, M. E., and Zhang, M., Metabolic engineering of zymomonas mobilis for 2, 3-butanediol production from lignocellulosic biomass sugars. Biotechnology for biofuels, 9(1):189, 2016 [3] Kim, S. J., Sim, H. J., Kim, J. W., Lee, Y. G., Park, Y. C., and Seo, J. H., Enhanced production of 2,3-butanediol from xylose by combinatorial engineering of xylose metabolic pathway and cofactor regeneration in pyruvate decarboxylase-deficient Saccharomyces cerevisiae. Bioresource Technology, 245:1551–1557, 2017 [4] Weller, H., Tabor, G., Jasak, H. and Fureby, C., A tensorial approach to computational continuum mechanics using object-oriented techniques, Computers in physics, 12, 6, 620--631, 1998

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2024

Exploring interlayer coupling in the twisted bilayer PtTe 2

We have investigated interlayer interactions in the bilayer PtTe 2 system, which influence the electronic energy bands near the Fermi level. Our diffusion Monte Carlo (DMC) calculations for the high-symmetry bilayer stackings (AA, AB, AC) manifest distinct interlayer binding characteristics among the stacking modes by revealing significantly different interlayer separations depending on the stacking, which is critical to understanding the interlayer coupling of the twisted bilayers consisting of various local stacking arrangements. Furthermore, a comparison between the interlayer separations obtained from DMC and density functional theory (DFT) shows that meta-generalized gradient approximation (GGA)-based van der Waals–DFT results agree with DMC for different layer stackings, including twisted bilayers, but only the ground-state AA stacking matches well with GGA-based DFT predictions. This underscores the importance of accurate exchange-correlation potentials even for capturing the stacking-dependent interlayer binding properties. We further show that the variability in DFT-predicted interlayer separations is responsible for the large discrepancy of band structures in the 21 . 79 ∘ twisted bilayer PtTe 2 , affecting its classification as metallic or insulating. These results demonstrate the importance of obtaining a correct description of stacking-dependent interlayer coupling in modeling delicate bilayer systems at finite twists. Published by the American Physical Society 2024

36 MATERIALS SCIENCE↗
DOE OSTI2026

Measurement of the top-quark Yukawa coupling from $t\overline{t}$ production in the lepton+jets final state using pp collisions at $\sqrt{s}=13$ TeV with the ATLAS detector

The top-quark Yukawa coupling is extracted from the distribution of the top-quark pair ($t\overline{t}$) invariant mass in proton-proton collisions using 140 fb −1 of data at $\sqrt{s}=13$ TeV collected in 2015–2018 by the ATLAS experiment at the Large Hadron Collider. In the region near the production threshold, the $t\overline{t}$ invariant mass spectrum is sensitive to electroweak virtual corrections, including contributions from Higgs boson exchange, thereby providing sensitivity to the top-quark Yukawa coupling. This is the first measurement in ATLAS that aims to obtain this coupling exploiting this approach. The $t\overline{t}$ system is reconstructed in the single-lepton final state, requiring exactly one isolated electron or muon and at least four jets with at least two identified as originating from b-quarks. The measured Yukawa coupling is found to be in good agreement with the Standard Model prediction. An upper limit on the top-quark Yukawa coupling strength of Y t < 2.1 relative to the Standard Model prediction is observed at 95% confidence level, consistent with the expected sensitivity.

Hadron-Hadron Scattering↗
DOE OSTI2024

Capabilities Development at the University of Texas at El Paso for Hydrogen Generation Research and Education

Gasification-based systems have recently received much attention due to their capability of converting wastes into useful fuels. The gasification of biomass, municipal solid waste (MSW), plastics, and other sustainable resources has shown promise in hydrogen production. When coupled to a CCU or CCS unit, these systems have the potential to achieve carbon neutrality or carbon-negative emissions. In addition, these systems have an edge over conventional incineration or landfill systems by reducing greenhouse gas emissions and recovering useful energy. However, the gasification of MSW and other wastes is still in its early stages. In particular, co-gasification of wastes with biomass has significant unknowns in optimizing the reaction kinetics, operability, design and performance improvements. Currently, Supercritical Water Gasifiers (SCWG) and Plasma Gasifiers are the major systems that are capable of producing high hydrogen amounts from Biomass and MSW, respectively. However, both systems have high capital and operating costs, adversely affecting efficiency and the hydrogen production cost. Additionally, due to lower temperatures, SCWGs are prone to tar formation and fouling in the heat exchangers. Hence, there is a need to look for alternative solutions for MSW and biomass gasifications, particularly in co-gasification. The current effort aims to develop a strategic plan to establish a sustainable gasification facility for hydrogen research at the University of Texas at El (UTEP). A major part of this effort involves an extensive literature survey to identify technological gaps and potential areas of interest. Several concepts were developed in accordance with the current demands from the literature survey. Based on the concepts, a center-wide capability assessment was conducted to measure the current capacity and feasibility of establishing hydrogen research. Afterward, a strategic research plan was developed, and a list of required resources was made for the expansion of hydrogen research at UTEP. In addition, successful partnerships with the local county and the city were developed to pursue hydrogen research. The strategic goal setting and planning of UTEP Aerospace Center resulted in securing $2.5 million in external support to expand the hydrogen research during the project performance period. In addition, during the project period, a course in Hydrogen Energy Systems was developed to expand the energy curriculum at the UTEP Aerospace and Mechanical Engineering Department. The course focused on hydrogen production, storage, supply and delivery and application. The cross-listed course was offered at both undergraduate and graduate levels during the Spring 2024 semester and had 27 enrolled students. Moreover, the students supported under this award were trained in gasification process modeling, CAD, CFD and FEA during the project period. The training enabled the students to move into new projects to support gasification design, integrated gasification combined cycle process plant analysis, gasifier structural and operational analysis, and digitally threading the systems.

08 HYDROGEN↗
DOE OSTI2020

Mott and generalized Wigner crystal states in WSe 2 /WS 2 moiré superlattices

Moiré superlattices can be used to engineer strongly correlated electronic states in two-dimensional van der Waals heterostructures, as recently demonstrated in the correlated insulating and superconducting states observed in magic-angle twisted-bilayer graphene and ABC trilayer graphene/boron nitride moiré superlattices. Transition metal dichalcogenide moiré heterostructures provide another model system for the study of correlated quantum phenomena because of their strong light–matter interactions and large spin–orbit coupling. However, experimental observation of correlated insulating states in this system is challenging with traditional transport techniques. Here we report the optical detection of strongly correlated phases in semiconducting WSe 2 /WS 2 moiré superlattices. We use a sensitive optical detection technique and reveal a Mott insulator state at one hole per superlattice site and surprising insulating phases at 1/3 and 2/3 filling of the superlattice, which we assign to generalized Wigner crystallization on the underlying lattice. Furthermore, the spin–valley optical selection rules of transition metal dichalcogenide heterostructures allow us to optically create and investigate low-energy excited spin states in the Mott insulator. We measure a very long spin relaxation lifetime of many microseconds in the Mott insulating state, orders of magnitude longer than that of charge excitations. Here, our studies highlight the value of using moiré superlattices beyond graphene to explore correlated physics.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Coupled cluster theory on modern heterogeneous supercomputers

This study examines the computational challenges in elucidating intricate chemical systems, particularly through ab-initio methodologies. This work highlights the Divide-Expand-Consolidate (DEC) approach for coupled cluster (CC) theory—a linear-scaling, massively parallel framework—as a viable solution. Detailed scrutiny of the DEC framework reveals its extensive applicability for large chemical systems, yet it also acknowledges inherent limitations. To mitigate these constraints, the cluster perturbation theory is presented as an effective remedy. Attention is then directed towards the CPS (D-3) model, explicitly derived from a CC singles parent and a doubles auxiliary excitation space, for computing excitation energies. The reviewed new algorithms for the CPS (D-3) method efficiently capitalize on multiple nodes and graphical processing units, expediting heavy tensor contractions. As a result, CPS (D-3) emerges as a scalable, rapid, and precise solution for computing molecular properties in large molecular systems, marking it an efficient contender to conventional CC models.

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

The Integrated Reference Region Analysis for Parallel DFIGs’ Interfacing Inductors

Although the traditional design of doubly-fed induction generators (DFIGs)’ interfacing inductors consider the peak ripple of the grid-side converter (GSC)’s output current, it does not consider the inductors’ impact on DFIGs’ smallsignal stability. Located in series between the GSC and the stator, the inappropriate selection of the interfacing inductor can easily result to system instability. Therefore, this paper first proposes the integrated reference region analysis for small wind farm's interfacing inductors to improve the traditional design method. Firstly, a new detailed parallel DFIGs’ smallsignal model that considers output currents’ coupling is built in d-q coordinate system with state-space approach. The model focuses on representing the operating states of parallel DFIGs in wind farm. Secondly, the linearized state-space matrix of parallel DFIGs is decomposed into nominal-value matrix and location matrix. Considering the traditional design requirements, the integrated reference region for interfacing inductor is proposed through spectral radius and bialternate matrix sum (BMS). Furthermore, it can provide better guidance for parameter selecting and stabilization method researches. Finally, the simulation and experimental results show that the proposed integrated reference region for parallel DFIGs’ interfacing inductors is accurate and instructive.

47 OTHER INSTRUMENTATION↗
DOE OSTI2024

Cobalt-based pyroxenes: A new playground for Kitaev physics

Recent advances in the study of cobaltites have unveiled their potential as a promising platform for realizing Kitaev physics in honeycomb systems and the Ising model in weakly coupled chain materials. In this manuscript, we explore the magnetic properties of pyroxene SrCoGe 2 O 6 using a combination of neutron scattering, ab initio methods, and linear spin-wave theory. Through careful examination of inelastic neutron scattering powder spectra, we propose a modified Kitaev model to accurately describe the twisted chains of edge-sharing octahedra surrounding Co 2+ ions. The extended Kitaev–Heisenberg model, including a significant anisotropic bond-dependent exchange term with K/|J| = 0.96, is identified as the key descriptor of the magnetic interactions in SrCoGe 2 O 6 . Furthermore, our heat capacity measurements reveal an effect of an external magnetic field (approximately 13 T) which shifts the system from a fragile antiferromagnetic ordering with T N = 9 K to a field-induced state. We argue that pyroxenes, particularly those modified by substituting Ge with Si and its less extended p orbitals, emerge as a platform for the Kitaev model. This opens up possibilities for advancing our understanding of Kitaev physics.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Pattern formation in a coupled membrane-bulk reaction-diffusion model for intracellular polarization and oscillations

Reaction-diffusion systems have been widely used to study spatio-temporal phenomena in cell biology, such as cell polarization. Coupled bulk-surface models naturally include compartmentalization of cytosolic and membrane-bound polarity molecules. Here we study the distribution of the polarity protein Cdc42 in a mass-conserved membrane-bulk model, and explore the effects of diffusion and spatial dimensionality on spatio-temporal pattern formation. We first analyze a one-dimensional (1-D) model for Cdc42 oscillations in fission yeast, consisting of two diffusion equations in the bulk domain coupled to nonlinear ODEs for binding kinetics at each end of the cell. In 1-D, our analysis reveals the existence of symmetric and asymmetric steady states, as well as anti-phase relaxation oscillations typical of slow-fast systems. We then extend our analysis to a two-dimensional (2-D) model with circular bulk geometry, for which species can either diffuse inside the cell or become bound to the membrane and undergo a nonlinear reaction-diffusion process. We also consider a nonlocal system of PDEs approximating the dynamics of the 2-D membrane-bulk model in the limit of fast bulk diffusion. In all three model variants we find that mass conservation selects perturbations of spatial modes that simply redistribute mass. In 1-D, only anti-phase oscillations between the two ends of the cell can occur, and in-phase oscillations are excluded. In higher dimensions, no radially symmetric oscillations are observed. Instead, the only instabilities are symmetry-breaking, either corresponding to stationary Turing instabilities, leading to the formation of stationary patterns, or to oscillatory Turing instabilities, leading to traveling and standing waves. Codimension-two Bogdanov—Takens bifurcations occur when the two distinct instabilities coincide, causing traveling waves to slow down and to eventually become stationary patterns. Our work clarifies the effect of geometry and dimensionality on behaviors observed in ma.ss-conserved cell polarity models.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Exchange bias and interface-related effects in two-dimensional van der Waals magnetic heterostructures: Open questions and perspectives

The exchange bias (EB) effect is known as a fundamentally and technologically important magnetic property of a magnetic bilayer film. It is manifested as a horizontal shift in a magnetic hysteresis loop of a film subject to cooling in the presence of a magnetic field. The EB effect in van der Waals (vdW) heterostructures offers a novel approach for tuning the magnetic properties of the newly discovered single-layer magnets, as well as adds a new impetus to magnetic vdW heterostructures. Indeed, intriguing EB effects have recently been reported in a variety of low-dimensional vdW magnetic systems ranging from a weakly interlayer-coupled vdW magnet (e.g., Fe 3 GeTe 2 ) to a bilayer composed of two different magnetic vdW materials (e.g., Fe 3 GeTe 2 /CrCl 3 , Fe 3 GeTe 2 /FePS 3 , Fe 3 GeTe 2 /MnPS 3 , Fe 3 GeTe 2 /CrSe, Fe 3 GeTe 2 /CrOCl, Fe 3 GeTe 2 /CoPc, Fe 5 GeTe 2 /FePS 3 ), to bilayers of two different vdW defective magnets (e.g., VSe 2 /MoS 2 ), or to metallic ferromagnet/vdW defective magnet interfaces (e.g., Fe/MoS 2 ). Despite their huge potential in spintronic device applications, the physical origins of the observed EB effects have remained elusive to researchers. Here, we present here a critical review of the EB effect and associated phenomena such as magnetic proximity (MP) in various vdW heterostructure systems and propose approaches to addressing some of the emerging fundamental questions.

2D magnets↗