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DOE OSTI2024

High- and Mid-Fidelity Modeling Comparison for a Floating Marine Turbine System

There is a lack of suitable numerical tools, particularly open-source tools, that can be used for designing and optimizing marine turbine systems. The National Renewable Energy Laboratory has added features to their widely used mid-fidelity wind turbine modeling code, OpenFAST, to enable modeling of axial-flow marine turbines. This necessitated the addition of several physical effects relevant to marine turbines that are neglected for wind turbines. These include buoyancy, added mass and inertial loads, wave-current superposition, and changes to the coordinate systems. This updated version of OpenFAST allows for the modeling of both fixed and floating marine turbines at a speed comparable to real time. While efficient for large sets of load cases and design studies, mid-fidelity codes make simplifying assumptions that may impact their accuracy. High-fidelity computational fluid dynamics (CFD) simulations can capture more flow effects with fewer assumptions and provide detailed body pressure mapping and flow-field information. It is important to compare predictions between mid-fidelity and high-fidelity codes, both to verify the models and to understand the limitations. A floating marine turbine system was modeled both with OpenFAST and with the commercial CFD code STAR-CCM+. The CFD model used a three-dimensional unsteady Reynolds-averaged Navier-Stokes solver for a volume-of-fluid numerical wave and current tank. The blade-resolved simulations used the sliding-interface technique for the spinning rotor and an overset grid to accommodate the rigid-body motion of the floating system. The mooring system was modeled with a custom coupling of the CFD solver with the open-source code MoorDyn. This improves upon the existing quasi-static catenary solver in STAR-CCM+, which lacks seabed contact or line-to-line connections. Simulation results for a floating marine turbine are compared between OpenFAST and CFD, highlighting the capabilities of the mid-fidelity code and identifying the areas where a high-fidelity approach is needed.

CFD↗

DOE OSTI2023

Quantum beats in two-color photoionization to the spin-orbit split continuum of Ar

We report a study of the quantum beats in two-color photoionization of argon. An attosecond extreme ultraviolet pulse train prepares an electronic wave packet of definite odd parity, with total angular momentum J = 1, targeting the states between 14.0 and 14.5 eV from the ground state. Two-photon ionization of this wave packet with a tunable infrared probe pulse makes the constituent states interfere in both continuum channels, corresponding to the core angular momenta j c = 1/2 and 3/2, respectively. We analyze photoelectron spectrograms as a function of the time delay of the probe pulse and identify oscillations due to several pairs of states through Fourier decomposition. We observe phase differences between the corresponding beat signals in the two spin-orbit split continua. Comparison of theoretical simulations with the experimental measurements allows us to interpret the amplitudes and phases of ionization signals. Furthermore, we express the observed phase differences in terms of the off-diagonal elements of the short-range scattering matrix and the dipole matrix elements to the continuum eigenchannels.

74 ATOMIC AND MOLECULAR PHYSICS↗

NASA NTRS2004

Electron-Spin Filters Based on the Rashba Effect

Semiconductor electron-spin filters of a proposed type would be based on the Rashba effect, which is described briefly below. Electron-spin filters more precisely, sources of spin-polarized electron currents have been sought for research on, and development of, the emerging technological discipline of spintronics (spin-based electronics). There have been a number of successful demonstrations of injection of spin-polarized electrons from diluted magnetic semiconductors and from ferromagnetic metals into nonmagnetic semiconductors. In contrast, a device according to the proposal would be made from nonmagnetic semiconductor materials and would function without an applied magnetic field. The Rashba effect, named after one of its discoverers, is an energy splitting, of what would otherwise be degenerate quantum states, caused by a spin-orbit interaction in conjunction with a structural-inversion asymmetry in the presence of interfacial electric fields in a semiconductor heterostructure. The magnitude of the energy split is proportional to the electron wave number. The present proposal evolved from recent theoretical studies that suggested the possibility of devices in which electron energy states would be split by the Rashba effect and spin-polarized currents would be extracted by resonant quantum-mechanical tunneling. Accordingly, a device according to the proposal would be denoted an asymmetric resonant interband tunneling diode [a-RITD]. An a-RITD could be implemented in a variety of forms, the form favored in the proposal being a double-barrier heterostructure containing an asymmetric quantum well. It is envisioned that a-RITDs would be designed and fabricated in the InAs/GaSb/AlSb material system for several reasons: Heterostructures in this material system are strong candidates for pronounced Rashba spin splitting because InAs and GaSb exhibit large spin-orbit interactions and because both InAs and GaSb would be available for the construction of highly asymmetric quantum wells. This mate-rial system affords a variety of energy-band alignments that can be exploited to obtain resonant tunneling and other desired effects. The no-common-atom InAs/GaSb and InAs/AlSb interfaces would present opportunities for engineering interface potentials for optimizing Rashba spin splitting.

Ting, David Z.-Y.↗

NASA NTRS1983

Simulations of beam excited minor species gyroharmonics in the Porcupine experiment

An active experiment for the study of wave particle interaction in the presence of a perpendicular beam type distribution is considered. The experiment involves the injection of a beam perpendicular to the magnetic field. Beam parameters can then be varied while local plasma parameters and associated wave phenomena are measured. Such an experiment was conducted as part of the Porcupine project. The present investigation has the objective to explain theoretically and by means of plasma particle simulations, some of the wave observations obtained. In the experiment, a main rocket payload and four subpayloads were employed. The subpayloads were ejected radially in different directions at an altitude of 240 km. One of the spinning subpayloads contained a plasma gun which emitted a beam of 200 eV xenon ions toward the main payload. The data recorded on the main payload revealed the existence of electrostatic waves with peaks at hydrogen gyroharmonics. A series of computer simulations approximating the xenon experiment was performed. The interpretation of the data is discussed.

Roth, I.↗

NASA NTRS1980

An ab initio calculation of the zero-field splitting parameters of the 3A-double prime state of formaldehyde

The spin dipole-dipole and spin-orbit contributions to the zero-field splitting of the 3A-double prime state of formaldehyde have been evaluated at the excited state experimental geometry. Ab initio CI wave functions were generated from a Dunning double zeta plus polarization bases set using 3A-double prime rhf orbitals. Twelve states of each symmetry were used to evaluate the second-order spin-orbit effect. The resulting values of D and E were 0.19 and 0.03 kayser with the principal magnetic axes rotated 36 deg from the CO bond. The values of alpha and beta relative to the inertial axes were calculated to be 0.03 and 0.01 kayser compared to the experimental values of 0.05 plus or minus 0.01 and 0.02 plus or minus 0.02 kayser.

Davidson, E. R.↗

NASA NTRS2018

Juno at Jupiter: The Mission and Its Path to Unveiling Secrets of the History of the Solar System

The Juno mission is described, focusing on its orbits at Jupiter, how the plan evolved, and science return so far. Juno is a NASA New Frontiers spacecraft in a near-polar highly elliptical 53-day orbit at Jupiter. Since arrival in July 2016, it has used 9 science investigations to study the planet’s atmospheric composition and structure, magnetic and gravity fields, and polar and extended magnetosphere. A radiation monitoring investigation contributes to our understanding of Jupiter’s environment. Juno’s primary science goal is to understand the origin and evolution of Jupiter, to shed light on how the Earth and other planets formed. Baseline objectives will be satisfied with 32 science orbits, a spin-stabilized solar powered spacecraft, an electronics vault for radiation shielding, and a robust payload with microwave receivers, X- and Ka-band radio science hardware, vector magnetometers, high- and low-energy charged particle detectors, radio and plasma wave antennas, UV and IR spectroscopic imagers, and a visible light camera for public outreach. Observations are made in a limited number of orientations, including Gravity Science (spin axis and main antenna pointing to Earth), and microwave atmospheric sounding (spin plane passing through Jupiter’s center). Prime science data are collected near closest approach (perijove), plus calibrations, occasional remote sensing, and continued magnetospheric observations in the outer parts of the orbit. Juno’s mission plan has evolved since the 2005 proposal due to design and ops choices, e.g., mission design (cruise or early orbital trajectory), orbit period (11, 14, then 53 days), perijove attitudes (2 or more), and DSN coverage (34- and 70-m stations). Choices were partly motivated by the effect on science return. Selected preliminary science results are summarized, including the benefits of decisions as the plan evolved. Juno has begun to unveil Jupiter – peeling apart its interior by measuring gravity and magnetic fields, using microwaves to probe its atmosphere down to 100s of km, exploring its polar and extended magnetosphere, and imaging the poles for the first time. In doing so, it is revealing secrets of the history of the Earth and solar system.

Stephens, Stuart K.↗

DOE OSTI2022

Discovery of charge density wave in a kagome lattice antiferromagnet

A hallmark of strongly correlated quantum materials is the rich phase diagram resulting from competing and intertwined phases with nearly degenerate ground state energies. A well-known example is the copper oxides, where a charge density wave (CDW) is ordered well above and strongly coupled to the magnetic order to form spin-charge separated stripes that compete with superconductivity. Recently, such rich phase diagrams have also been revealed in correlated topological materials. In two-dimensional kagome lattice metals consisting of corner-sharing triangles, the geometry of the lattice can produce flat bands with localized electrons, non-trivial topology, chiral magnetic order, superconductivity and CDW order. While CDW has been found in weakly electron correlated nonmagnetic AV 3 Sb 5 (A = K, Rb, Cs), it has not yet been observed in correlated magnetic ordered kagome lattice metals. Here we report the discovery of CDW within the antiferromagnetic (AFM) ordered phase of kagome lattice FeGe. The CDW in FeGe occurs at wavevectors identical to that of AV 3 Sb 5 , enhances the AFM ordered moment, and induces an emergent anomalous Hall effect. Furthermore, our findings suggest that CDW in FeGe arises from the combination of electron correlations-driven AFM order and van Hove singularities-driven instability possibly associated with a chiral flux phase, in stark contrast to strongly correlated copper oxides and nickelates, where the CDW precedes or accompanies the magnetic order.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Pseudospin-triplet pairing in iron-chalcogenide superconductors

Abstract Understanding the pairing symmetry is a crucial theoretical aspect in the study of unconventional superconductivity for interpreting experimental results. Here we study superconductivity of electron systems with both spin and pseudospin-1/2 degrees of freedom. By solving linearized gap equations, we derive a weak coupling criterion for the even-parity spin-singlet pseudospin-triplet pairing. It can generally mix with the on-site s -wave pairing since both of them belong to the same symmetry representation ( A 1 g ) and their mixture could naturally give rise to anisotropic intra-band pairing gap functions with or without nodes. This may directly explain why some of the iron-chalcogenide superconductors are fully gapped (e.g. FeSe thin film) and some have nodes (e.g. LaFePO and LiFeP). We also find that the anisotropy of gap functions can be enhanced when the principal rotation symmetry is spontaneously broken in the normal state such as nematicity, and the energetic stabilization of pseudospin-triplet pairings indicates the coexistence of nematicity and superconductivity. This could be potentially applied to bulk FeSe, where gap anisotropy has been experimentally observed.

Physics↗

DOE OSTI2022

A new generation of effective core potentials from correlated and spin–orbit calculations: Selected heavy elements

We introduce new correlation consistent effective core potentials (ccECPs) for the elements I, Te, Bi, Ag, Au, Pd, Ir, Mo, and W with 4d, 5d, 6s, and 6p valence spaces. These ccECPs are given as a sum of spin-orbit averaged relativistic effective potential (AREP) and effective spin–orbit (SO) terms. The construction involves several steps with increasing refinements from more simple to fully correlated methods. The optimizations are carried out with objective functions that include weighted many-body atomic spectra, norm-conservation criteria, and SO splittings. Transferability tests involve molecular binding curves of corresponding hydride and oxide dimers. The constructed ccECPs are systematically better and in a few cases on par with previous effective core potential (ECP) tables on all tested criteria and provide a significant increase in accuracy for valence-only calculations with these elements. Our study confirms the importance of the AREP part in determining the overall quality of the ECP even in the presence of sizable spin–orbit effects. The subsequent quantum Monte Carlo calculations point out the importance of accurate trial wave functions that, in some cases (mid-series transition elements), require treatment well beyond a single-reference.

Wang, Guangming (ORCID:0000000231327925)↗

DOE OSTI2024

Disentangling the physics of the attractive Hubbard model as a fully interacting model of fermions via the accessible and symmetry-resolved entanglement entropies

The complicated ways in which electrons interact in many-body systems such as molecules and materials have long been viewed through the lens of local electron correlation and associated correlation functions. However, quantum information science has demonstrated that more global diagnostics of quantum states like the entanglement entropy can provide a complementary and clarifying lens on electronic behavior. One particularly useful measure that can be used to distinguish between quantum and classical sources of entanglement is the accessible entanglement, the entanglement available as a quantum resource for systems subject to conservation laws, such as fixed particle number, due to superselection rules. In this work, we introduce an algorithm and demonstrate how to compute accessible and symmetry-resolved entanglements for interacting fermion systems. This is accomplished by combining an incremental version of the swap algorithm with a recursive auxiliary field quantum Monte Carlo algorithm recently developed by the authors. We apply these tools to study the pairing and charge density waves exhibited in the paradigmatic attractive Hubbard model via entanglement. We find that the particle and spin symmetry-resolved entanglements and their related full probability distribution functions show very clear—and unique—signatures of the underlying electronic behavior even when those features are less pronounced in conventional correlation functions. Altogether, this work provides a systematic means of characterizing the entanglement within quantum systems that can grant a deeper understanding of the complicated electronic behavior that underlies quantum phase transitions and crossovers in many-body systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2020

Hyperon III: $$K^{-}p - \pi \varSigma $$ coupled-channel dynamics in the $$\varLambda (1405)$$ mass region

Abstract Low-energy data on the three charge states in $$\gamma p \rightarrow K^+(\varSigma \pi )$$ γ p → K + ( Σ π ) from CLAS at JLab, on $$K^-p\rightarrow \pi ^0\pi ^0\varLambda $$ K - p → π 0 π 0 Λ and $$\pi ^0\pi ^0\varSigma $$ π 0 π 0 Σ from the Crystal Ball at BNL, bubble chamber data on $$K^-p\rightarrow \pi ^-\pi ^+\pi ^{\pm }\varSigma ^{\mp }$$ K - p → π - π + π ± Σ ∓ , low-energy total cross sections on $$K^-$$ K - induced reactions, and data on the $$K^-p$$ K - p atom are fitted with the BnGa partial-wave-analysis program. We find that the data can be fitted well with just one isoscalar spin-1/2 negative-parity pole, the $$\varLambda (1405)$$ Λ ( 1405 ) , and background contributions. In a fit with one isocsalar state, the $$\varLambda (1405)$$ Λ ( 1405 ) structure can be determined as a dominantly SU(3) singlet state. A fit with two isoscalar singlet states, with imposed properties of the low-mass state, is, however, also not incompatible with data.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

NASA NTRS1985

Short-wavelength electrostatic waves in the earth's magnetosheath

Recent observations with the ISEE-1 spacecraft have found electric field emissions in the dayside magnetosheath whose frequency spectrum is modulated at twice the spacecraft spin period. The upper frequency cut-off in the frequency-time spectrum of the emissions has a characteristic parabola shape or festoon shape. The low frequency cutoff ranges from 100 Hz to 400 Hz, while the high frequency limit ranges from about 1 kHz to 4 kHz. The bandwidth is found to minimize for antenna orientations parallel to the wave vectors. The wave vector does not appear to be related to either the local magnetic field direction of the plasma flow velocity. The spacecraft observed frequency spectrum results from the spacecraft antenna response to the Doppler shifted wave vector spectrum which exists in the plasma. Imposed constraints on the plasma restframe wave vectors and frequencies indicate that the emissions occur within the frequency range from about 150 Hz to 1 kHz, with wavelengths between about 30 meters and 600 meters. These constraints strongly suggest that the festoon-shaped emissions are ion-acoustic waves. The small group velocity and k direction of the ion-acoustic mode are consistent with wave generation upstream at the bow shock and convection downstream to locations within the outer dayside magnetosheath.

Gallagher, D. L.↗

DOE OSTI2024

Time-reversal invariant topological moiré flat band: A platform for the fractional quantum spin Hall effect

Motivated by recent observation of the quantum spin Hall effect in monolayer germanene and twisted bilayer transition-metal-dichalcogenides (TMDs), we study the topological phases of moir twisted bilayers with time-reversal symmetry and spin sz conservation. By using a continuum model description which can be applied to both germanene and TMD bilayers, we show that at small twist angles the emergent moir flat bands can be topologically nontrivial due to inversion symmetry breaking. Each of these flat bands admits a lowest-Landau-level description for each spin projection in the chiral limit and at magic twist angle. Furthermore, this allows for the construction of a many-body Laughlin state with time-reversal symmetry which can be stabilized by a short-range pseudopotential, and therefore serves as an ideal platform for realizing the so-far elusive fractional quantum spin Hall effect with emergent spin-1/2 U(1) symmetry.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2026

Anomalous Spin‐Optical Helical Effect in Ti‐Based Kagome Metal

The kagome lattice stands as a rich platform for hosting a wide array of correlated quantum phenomena, ranging from charge density waves and superconductivity to electron nematicity and loop current states. Direct detection of loop currents in kagome systems has remained a formidable challenge due to their intricate spatial arrangements and the weak magnetic field signatures they produce, and this has made their identification experimentally subtle. This has left their existence and underlying mechanisms a topic of intense debate. In this work, we uncover signatures compatible with loop currents: spin handedness-selective signals that surpass conventional dichroic, spin, and spin-dichroic responses. We observe this phenomenon in the kagome metal CsTi 3 ⁢Bi 5 and we call it the anomalous spin-optical helical effect. This effect arises from the coupling of light's helicity with spin-orbital electron correlations, thereby providing an indirect yet sensitive approach to probe loop-current–related electronic correlations in quantum materials. Our discovery not only enriches the debate surrounding loop currents but also offers new experimental strategies to exploit the electronic phases of quantum materials via light–matter interaction.

anomalous spin-optical helical effect↗

DOE OSTI2022

Supercurrent-Induced Weyl Superconductivity

Here, we show that Weyl superconductivity can be induced by finite supercurrent in noncentrosymmetric spin–orbit-coupled superconductors with line nodes. We introduce a three-dimensional tight-binding model of a tetragonal superconductor in a D+p-wave pairing state with a finite center-of-mass momentum, and elucidate that a line-nodal to point-nodal spectral transition occurs by applying an infinitesimal supercurrent. We also clarify that the higher-order effect in spin–orbit coupling is particularly important for this phenomenon. The point nodes are protected by topologically nontrivial Weyl charges, and therefore gapless arc states appear on the surface of the superconductor. Furthermore, both the positions and the Weyl charges of the point nodes depend on the direction of the current. In addition, a quantized Berry phase defined on high-symmetry planes characterizes the Weyl nodes when the in-plane supercurrent is considered. Our proposition paves a new way for controlling the superconducting gap structures by using an external field.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2023

Proximity-enhanced valley Zeeman splitting at the WS 2 /graphene interface

The valley Zeeman physics of excitons in monolayer transition metal dichalcogenides provides valuable insight into the spin and orbital degrees of freedom inherent to these materials. Being atomically-thin materials, these degrees of freedom can be influenced by the presence of adjacent layers, due to proximity interactions that arise from wave function overlap across the 2D interface. Here, we report 60 T magnetoreflection spectroscopy of the A- and B- excitons in monolayer WS 2 , systematically encapsulated in monolayer graphene. While the observed variations of the valley Zeeman effect for the A- exciton are qualitatively in accord with expectations from the bandgap reduction and modification of the exciton binding energy due to the graphene-induced dielectric screening, the valley Zeeman effect for the B- exciton behaves markedly different. We investigate prototypical WS 2 /graphene stacks employing first-principles calculations and find that the lower conduction band of WS 2 at the <?CDATA $K/K^{^{\prime}}$?> K / K ′ valleys (the <:tex-math><?CDATA $\mathrm{CB}^-$?> C B − band) is strongly influenced by the graphene layer on the orbital level. Specifically, our detailed microscopic analysis reveals that the conduction band at the Q point of WS 2 mediates the coupling between <?CDATA $\mathrm{CB}^-$?> C B − and graphene due to resonant energy conditions and strong coupling to the Dirac cone. This leads to variations in the valley Zeeman physics of the B- exciton, consistent with the experimental observations. Our results therefore expand the consequences of proximity effects in multilayer semiconductor stacks, showing that wave function hybridization can be a multi-step energetically resonant process, with different bands mediating the interlayer interactions. Such effects can be further exploited to resonantly engineer the spin-valley degrees of freedom in van der Waals and moiré heterostructures.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Single-ion properties of the transverse-field Ising model material CoNb 2 O 6

We report CoNb 2 O 6 is one of the few materials that is known to approximate the one-dimensional transverse-field Ising model (1D-TFIM) near its quantum critical point. It has been inferred that Co 2+ acts as a pseudospin 1/2 with anisotropic exchange interactions that are largely Ising-like, enabling the realization of the TFIM. However, the behavior of CoNb 2 O 6 is known to diverge from the ideal TFIM under transverse magnetic fields that are far from the quantum critical point, requiring the consideration of additional anisotropic, bond-dependent (Kitaev-like) terms in the microscopic pseudospin-1/2 Hamiltonian. These terms are expected to be controlled in part by single-ion physics, namely the wave function for the pseudospin-1/2 angular momentum doublet. Here, we present the results of both inelastic neutron scattering measurements and electron paramagnetic resonance spectroscopy on CoNb 2 O 6 , which elucidate the single-ion physics of Co 2+ in CoNb 2 O 6 for the first time. We find that the system is well-described by an intermediate spin-orbit coupled Hamiltonian, and the ground state is a well-isolated Kramers doublet with an anisotropic g tensor. We provide the approximate wave functions for this doublet, which we expect will be useful in theoretical investigations of the anisotropic exchange interactions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2024

Origin of spin-driven ferroelectricity and effect of external pressure on the complex magnetism of the 6⁢ H perovskite Ba 3 ⁢Ho⁢Ru 2⁢ O 9

The compound Ba 3 HoRu 2 O 9 magnetically orders at 50 K (T N1 ), followed by another complex magnetic ordering at 10.2 K (T N2 ). The second magnetic phase transition was characterized by the coexistence of two competing magnetic ground states associated with two different magnetic wave vectors (K 1 = 0.5 0 0 and K 2 = 0.25 0.25 0). The multiferroicity and magnetoelectric coupling were predicted below T N2 in these 4d-based materials. Here, in this work, we have discussed the origin of spin-driven ferroelectricity, which is not known yet, and the nature of magnetoelectric domains. We have investigated the compound through time-of-flight neutron diffraction, synchrotron x-ray diffraction (XRD), ac susceptibility, frequency-dependent complex dielectric spectroscopy, and dc magnetization under external pressure. We have demonstrated that the noncollinear structure involving two different magnetic ions, Ru (4d) and Ho (4f), breaks the spatial inversion symmetry via inverse Dzyaloshinskii-Moriya (DM) interaction through strong 4d-4f magnetic correlation, which shifts the oxygen atoms and results in nonzero polarization. Such an observation of inverse DM interaction from two different magnetic ions which cause ferroelectricity is rarely observed. The stronger spin-orbit coupling of 4d orbital might play a major role in creating DM interaction of noncollinear spins. We have systematically studied the spin and dipolar dynamics, which exhibit intriguing behavior with shorter coherence lengths of second magnetic phase associated with the k 2 wave vector. The results manifest the development of finite-size magnetoelectric domains instead of true long-range ordering, which justifies the experimentally obtained low value of ferroelectric polarization. The lattice parameters and volume show a sharp anomaly at T N2 obtained by analyzing the temperature-dependence XRD, which is consistent with the ferroelectric transition, predicting a noncentrosymmetric space group, $P\bar{6}2c$, for this compound. Furthermore, we have investigated the effect of external pressure on this complex magnetism. The result reveals an enhancement of ordering temperature by the application of external pressure (~1.6 K/GPa). The external pressure might favor stabilizing the magnetic ground state associated with second magnetic phase. Our study shows an unconventional mechanism of spin-driven ferroelectricity involving inverse DM interaction between Ru (4d) and Ho (4f) magnetic ions due to strong 4d-4f cross coupling.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗