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DOE OSTI2023

Uncovering spin-orbit coupling-independent hidden spin polarization of energy bands in antiferromagnets

Abstract Many textbook physical effects in crystals are enabled by some specific symmetries. In contrast to such ‘apparent effects’, ‘hidden effect X’ refers to the general condition where the nominal global system symmetry would disallow the effect X, whereas the symmetry of local sectors within the crystal would enable effect X. Known examples include the hidden Rashba and/or hidden Dresselhaus spin polarization that require spin-orbit coupling, but unlike their apparent counterparts are demonstrated to exist in non-magnetic systems even in inversion-symmetric crystals. Here, we discuss hidden spin polarization effect in collinear antiferromagnets without the requirement for spin-orbit coupling (SOC). Symmetry analysis suggests that antiferromagnets hosting such effect can be classified into six types depending on the global vs local symmetry. We identify which of the possible collinear antiferromagnetic compounds will harbor such hidden polarization and validate these symmetry enabling predictions with first-principles density functional calculations for several representative compounds. This will boost the theoretical and experimental efforts in finding new spin-polarized materials.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Aqueous processing of organic semiconductors enabled by stable nanoparticles with built-in surfactants

The introduction of oligoether side chains onto a polymer backbone can help to stabilise polymeric dispersions in water without the necessity of surfactants or additives when conjugated polymer nanoparticles are prepared. A series of poly(3-hexylthiophene) (P3HT) derivatives with different content of a polar thiophene derivative 3-((2-methoxyethoxy)methyl)thiophene was interrogated to find the effect of the polar chains on the stability of the formed nanoparticles, as well as their structural, optical, electrochemical, and electrical properties. Findings indicated that incorporation of 10–20 percent of the polar side chain led to particles that are stable over a period of 42 days, with constant particle size and polydispersity, however the particles from the polymer with 30 percent polar side chain showed aggregation effects. The polymer dispersions showed a stronger solid-like behaviour in water with decreasing polar side chain content, while thin film deposition from water was found to afford globular morphologies and crystallites with more isotropic orientation compared to conventional solution-processed films. As a proof-of-principle, field-effect transistors were fabricated directly from the aqueous dispersions demonstrating that polymers with hydrophilic moieties can be processed in water without the requirement of surfactants.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

KELT-9 b’s Asymmetric TESS Transit Caused by Rapid Stellar Rotation and Spin–Orbit Misalignment

KELT-9 b is an ultra-hot Jupiter transiting a rapidly rotating, oblate early-A-type star in a polar orbit. We model the effect of rapid stellar rotation on KELT-9 b’s transit light curve using photometry from the Transiting Exoplanet Survey Satellite to constrain the planet’s true spin–orbit angle and to explore how KELT-9 b may be influenced by stellar gravity darkening. We constrain the host star’s equatorial radius to be 1.089 ± 0.017 times as large as its polar radius and its local surface brightness to vary by ∼38% between its hot poles and cooler equator. We model the stellar oblateness and surface brightness gradient and find that it causes the transit light curve to lack the usual symmetry around the time of minimum light. We take advantage of the light-curve asymmetry to constrain KELT-9 b’s true spin–orbit angle (87{sup ∘}{sub −11{sup ∘+10{sup {sup ∘}}}}), agreeing with Gaudi et al. that KELT-9 b is in a nearly polar orbit. We also apply a gravity-darkening correction to the spectral energy distribution model from Gaudi et al. and find that accounting for rapid rotation gives a better fit to available spectroscopy and yields a more reliable estimate for the star’s polar effective temperature.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2020

Vortices with magnetic field inversion in noncentrosymmetric superconductors

Superconducting materials with noncentrosymmetric lattices lacking space inversion symmetry exhibit a variety of interesting parity-breaking phenomena, including the magneto-electric effect, spin-polarized currents, helical states, and the unusual Josephson effect. In this paper, we demonstrate, within a Ginzburg-Landau framework describing noncentrosymmetric superconductors with O point group symmetry, that vortices can exhibit an inversion of the magnetic field at a certain distance from the vortex core. In stark contrast to conventional superconducting vortices, the magnetic-field reversal in the parity-broken superconductor leads to non-monotonic intervortex forces, and, as a consequence, to the exotic properties of the vortex matter such as the formation of vortex bound states, vortex clusters, and the appearance of metastable vortex/anti-vortex bound states.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2020

Observation of the p η ' Cusp in the New Precise Beam Asymmetry Σ Data for γ p → p η

Data on the beam asymmetry Σ in the photoproduction of η mesons off protons are reported for tagged photon energies from 1130 to 1790 MeV (mass range from W = 1748 MeV to W = 2045 MeV). The data cover the full solid angle that allows for a precise moment analysis. For the first time, a strong cusp effect in a polarization observable has been observed that is an effect of a branch-point singularity at the pη' threshold [E γ = 1447 MeV (W = 1896 MeV)]. Here, the latest BnGa partial wave analysis includes the new beam asymmetry data and yields a strong indication for the N(1895)1/2 – nucleon resonance, demonstrating the importance of including all singularities for a correct determination of partial waves and resonance parameters.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2021

Spectrally resolved polarization angle across the motional Stark effect spectrum

A new diagnostic technique has been developed that couples a spectrometer and an image-intensified camera into the traditional motional Stark effect (MSE) system on DIII-D. The image-intensified camera syncs with the photo-elastic modulators to spectrally resolve the Stokes parameters across the Stark multiplet. Polarization dependent phase shift, likely from a plasma facing mirror, leads to the spectropolarimeter measuring a variation in the polarization angle across the MSE spectrum of ∼8°.

Victor, B. S. (ORCID:0000000212512922)↗

DOE OSTI2022

Strain-induced antipolar phase in hafnia stabilizes robust thin-film ferroelectricity

Hafnia (HfO 2 ) is a promising candidate for next-generation ferroelectric devices due to its robust ferroelectricity at reduced dimensions and its compatibility with silicon technology. Unfortunately, the origin of robust ferroelectricity and the underlying phase transition mechanism in HfO 2 remain elusive. Here, we show that its ferroelectricity arises from two phase transitions, where the primary phase transition to antipolar phase is activated by tensile strain. Above a threshold antipolar mode amplitude, a strong cooperative polar-antipolar coupling enables a second ferroelectric phase transition superimposed on the antipolar phase. Because the antipolar mode is not susceptible to depolarization, this polar-antipolar coupling stabilizes the polarization against depolarization effects. Our results demonstrate that tensile strain and polar-antipolar coupling are the origins of ferroelectricity in HfO 2 and provide a previously unknown mechanism against depolarization other than conventional improper ferroelectricity.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Spin polarization induced by magnetic field and the relativistic Barnett effect

First, I study the analogy between the magnetization of a material and the spin polarization of particles in a fluid. Using the relativistic version of the Barnett effect, i.e. the magnetization of a material induced by mechanical rotation, the spin polarization induced by thermal vorticity is obtained within a purely classical model, where spin is treated as an intrinsic magnetic moment and rotation is included as a non-inertial effect. I argue that since spin polarization induced by thermal vorticity can be obtained in a classical theory, it can not be dominated by quantum anomalies. Second, the spin polarization induced by magnetic field is obtained for a fluid at local thermal equilibrium using statistical quantum field theory. The obtained formula is valid beyond the weak field approximation and when contributions from the non-homogeneity of the magnetic field are small. The exact form of spin polarization is studied for a free Dirac field at global equilibrium, and, like magnetic susceptibility, it oscillates according to the de Haas - van Alphen effect. Finally, I briefly review how magnetic field contributes to the difference between the spin polarization of Λ and $\barΛ$ observed in heavy-ion collisions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2025

Advanced Simulation of ITER Core X-ray Crystal Spectroscopy

X-Ray Simulation Analysis (XRSA) is an analytical ray-tracing mixed code developed specifically for the ITER Core X-Ray Crystal Spectroscopy (XRCS-Core) diagnostic, which employs a dual-reflection configuration incorporating multiple pre-reflectors made of Highly Oriented Pyrolytic Graphite (HOPG) and spherically curved analyzing crystals. The ITER XRCS-Core is designed for high spectral resolution measurement in specific wavelength ranges, including narrow bands around 1.354 Å for W 64+ , 2.19 Å for Xe 51+ , and 2.555 Å for Xe 44+ and Xe 47+ , enabling diagnostic capability across a broad electron temperature range in the ITER plasma. XRSA facilitates efficient simulation of the spectral performance of this complex X-ray spectroscopic system. Recent updates to the XRSA code have incorporated two critical effects: auto-focusing, which specifically applies to HOPG, and polarization. These two effects are particularly important in the dual-reflection configuration used in the ITER XRCS-Core system to provide more accurate modeling results. Here, simulations conducted with the updated code demonstrate that polarization has a substantial impact on the performance of the dual-reflection system. Additionally, the combined influence of polarization and system layout introduces performance variations across channels through the same crystal.

Computer graphics↗

DOE OSTI2024

Studies of the Energy Dependence of Diboson Polarization Fractions and the Radiation-Amplitude-Zero Effect in WZ Production with the ATLAS Detector

This Letter presents the first study of the energy dependence of diboson polarization fractions in WZ → ℓνℓ'ℓ'(ℓ,ℓ'=e,μ) production. The dataset used corresponds to an integrated luminosity of 140 fb -1 of proton-proton collisions at a center-of-mass energy of 13 TeV recorded by the ATLAS detector. Two fiducial regions with an enhanced presence of events featuring two longitudinally polarized bosons are defined. A nonzero fraction of events with two longitudinally polarized bosons is measured with an observed significance of 5.3 standard deviations in the region with 100< $p$$^{Z}_{T}$ ≤ 200 GeV, and 1.6 standard deviations in the region with $p$$^{Z}_{T}$ > 200 GeV, where $p$$^{Z}_{T}$ is the transverse momentum of the Z boson. This Letter also reports the first study of the radiation-amplitude-zero effect. Events with two transversely polarized bosons are analyzed for the Δ Y (ℓ W Z ) and Δ Y ( WZ ) distributions defined respectively as the rapidity difference between the lepton from the W boson decay and the Z boson and the rapidity difference between the W boson and the Z boson. Significant suppression of events near zero is observed in both distributions. Unfolded Δ Y (ℓ W Z ) and Δ Y ( WZ ) distributions are also measured and compared to theoretical predictions.

Electroweak interaction↗

DOE OSTI2021

Finite-size correction for slab supercell calculations of materials with spontaneous polarization

Abstract The repeated slab approach has become a de facto standard to accurately describe surface properties of materials by density functional theory calculations with periodic boundary conditions. For materials exhibiting spontaneous polarization, we show that the conventional scheme of passivation with pseudo hydrogen is unable to realize a charge-neutral surface. The presence of a net surface charge induces via Gauss’s law a macroscopic electric field through the slab and results in poor size convergence with respect to the thickness of the slab. We propose a modified passivation method that accounts for the effect of spontaneous polarization, describes the correct bulk limits and boosts convergence with respect to slab thickness. The robustness, reliability, and superior convergence of energetics and electronic structure achieved by the proposed method are demonstrated using the example of polar ZnO surfaces.

Chemistry↗

DOE OSTI2022

Impact of large-scale effects on mass transfer and concentration polarization in Reverse Osmosis membrane systems

Here, we present well-resolved computational fluid dynamics simulations of a large-scale reverse osmosis membrane-spacer configuration (1 m). Our computational model solves the flow and transport equations with variable solute-dependent properties. We utilize a high resolution computational mesh to resolve all relevant length scales associated with spacer-induced mixing and thin concentration boundary layers. An important contribution of this work is the development of a modified mass-transfer correlation that accounts for the development of the concentration boundary layer along the channel. A set of 2D axisymmetric simulations were performed for a spiral wound module layer with varying cross-flow conditions and spacer diameters which indicate a significant entrance length effect for concentration profile development at lower flow rates while mixing effects dominate at higher flow rates. The mass-transfer correlations at higher flow rates compare well with published correlations while a surrogate model for Sherwood number was obtained that depends on an additional similarity variable that accounted for entrance length effects at lower flow rates. Finally, a large-scale membrane-spacer design relevant to high-pressure reverse osmosis is studied with a non-uniform arrangement of spacers, which indicate a substantial saving in pressure drop (~40%) compared to traditional uniformly spaced pattern with minor variations (~2%) in concentration polarization, product water quality (~1%) and water recovery (~7%) compared to a uniform spacer pattern.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

Spin selective charge recombination in chiral donor-bridge-acceptor triads

In this paper, we outline a physically motivated framework for describing spin-selective recombination processes in chiral systems, from which we derive spin-selective reaction operators for recombination reactions of donor–bridge–acceptor molecules, where the electron transfer is mediated by chirality and spin–orbit coupling. In general, the recombination process is selective only for spin-coherence between singlet and triplet states, and it is not, in general, selective for spin polarization. We find that spin polarization selectivity only arises in hopping-mediated electron transfer. We describe how this effective spin-polarization selectivity is a consequence of spin-polarization generated transiently in the intermediate state. Furthermore, the recombination process also augments the coherent spin dynamics of the charge separated state, which is found to have a significant effect on the recombination dynamics and to destroy any long-lived spin polarization. Although we only consider a simple donor–bridge–acceptor system, the framework we present here can be straightforwardly extended to describe spin-selective recombination processes in more complex systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Polarization formalism for ALP-induced X-ray emission from magnetars

Missions like NASA's Imaging X-ray Polarimetry Explorer (IXPE) are poised to provide an unprecedented view of the Universe in polarized X-rays. Polarization probes physical anisotropies, a fact exploited by particle physicists to look for the anisotropic a E∙B operator in the axion-like-particle (ALP) Lagrangian. Such studies have typically focused on polarization in the radio and microwaves, through local or cosmic birefringence effects. To such polarization studies we add X-rays emanating from magnetars — a class of neutron stars with near-critical strength magnetic fields — that are important targets for IXPE. ALPs produced in the neutron star core convert to X-rays in the magnetosphere; such X-rays are polarized along the direction parallel to the dipolar magnetic field at the point of conversion. Here, we develop the full theoretical formalism for ALP-induced polarization in the presence of dipolar magnetic fields. For uncorrelated photon and ALP production mechanisms, we completely disentangle the ALP contributions to the Stokes parameters in terms of the ALP intensity, the ALP-to-photon conversion probability, and the ALP-induced birefringence. In the proper limit, our results demonstrate that the inclusion of ALPs suppresses the observed degree of circular polarization compared to its pure astrophysical value. Our results can also be used to impose limits on ALP couplings with IXPE polarization data from magnetars 4U 0142+61 and 1RXS J170849.0-400910, the subject of upcoming work.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2024

Influence of chemical strains on the electrocaloric response, polarization morphology, tetragonality, and negative-capacitance effect of ferroelectric core-shell nanorods and nanowires

Using Landau-Ginzburg-Devonshire (LGD) approach, we proposed the analytical description of the influence of chemical strains on spontaneous polarization and the electrocaloric response in ferroelectric core-shell nanorods. We postulate that the nanorod core presents a defect-free single-crystalline ferroelectric material, and elastic defects are accumulated in the ultrathin shell, where they can induce tensile or compressive chemical strains. Finite-element modeling (FEM) based on the LGD approach reveals transitions of domain-structure morphology induced by chemical strains in the Ba Ti O 3 nanorods. Namely, tensile chemical strains induce and support the single-domain state in the central part of the nanorod, while the curled domain structures appear near the unscreened or partially screened ends of the rod. The vortexlike domains propagate toward the central part of the rod and fill it entirely, when the rod is covered by a shell with compressive chemical strains above some critical value. The critical value depends on the nanorod sizes, aspect ratio, and screening conditions at its ends. Both analytical theory and FEM predict that the tensile chemical strains in the shell increase the nanorod polarization, lattice tetragonality, and electrocaloric response well above the values corresponding to the bulk material. The physical reason for the increase is strong electrostriction coupling between the mismatch-type elastic strains induced in the core by chemical strains in the shell. Comparison with earlier XRD data confirmed an increase of the tetragonality ratio in tensile Ba Ti O 3 nanorods compared to the bulk material. Obtained analytical expressions, which are suitable for the description of strain-induced changes in a wide range of multiaxial ferroelectric core-shell nanorods and nanowires, can be useful for strain engineering of advanced ferroelectric nanomaterials for energy storage, harvesting, electrocaloric applications, and negative capacitance elements. Published by the American Physical Society 2024

36 MATERIALS SCIENCE↗

DOE OSTI2021

Effect of Surface Ionic Screening on Polarization Reversal and Phase Diagrams in Thin Antiferroelectric Films for Information and Energy Storage

Emergent behaviors in antiferroelectric thin films due to a coupling between surface electrochemistry and intrinsic polar instabilities are explored within the framework of the modified 2-4-6 Landau-Ginzburg-Devonshire (LGD) thermodynamic approach. By using phenomenological parameters of the LGD potential for a bulk antiferroelectric and a Stephenson-Highland (SH) approach, we study the role of surface ions with a charge density proportional to the relative partial oxygen pressure on the dipole states and their reversal mechanisms in antiferroelectric thin films. The combined LGDSH approach allows the boundaries of antiferroelectric, ferroelectriclike antiferroionic, and electretlike paraelectric states as a function of temperature, oxygen pressure, surface-ion formation energy and concentration, and film thickness to be delineated. This approach also allows the characterization of the polar and antipolar orderings dependence on the voltage applied to the antiferroelectric film, as well as the analysis of their static and dynamic hysteresis loops. Furthermore, the applications of the antiferroelectric films covered with a surface-ion layer for energy and information storage are explored and discussed.

25 ENERGY STORAGE↗

DOE OSTI2022

Molecular beam homoepitaxy of N-polar AlN: Enabling role of aluminum-assisted surface cleaning

N-polar aluminum nitride (AlN) is an important building block for next-generation high-power radio frequency electronics. We report successful homoepitaxial growth of N-polar AlN by molecular beam epitaxy (MBE) on large-area, cost-effective N-polar AlN templates. Direct growth without any in situ surface cleaning leads to films with inverted Al polarity. It is found that Al-assisted cleaning before growth enables the epitaxial film to maintain N-polarity. The grown N-polar AlN epilayer with its smooth, pit-free surface duplicates the structural quality of the substrate, as evidenced by a clean and smooth growth interface with no noticeable extended defects generation. Near band-edge photoluminescence peaks are observed at room temperature on samples with MBE-grown layers but not on the bare AlN templates, implying the suppression of nonradiative recombination centers in the epitaxial N-polar AlN.

42 ENGINEERING↗

DOE OSTI2020

Hydrogen Bonding Enhances the Electrochemical Hydrogenation of Benzaldehyde in the Aqueous Phase

Abstract The hydrogenation of benzaldehyde to benzyl alcohol on carbon‐supported metals in water, enabled by an external potential, is markedly promoted by polarization of the functional groups. The presence of polar co‐adsorbates, such as substituted phenols, enhances the hydrogenation rate of the aldehyde by two effects, that is, polarizing the carbonyl group and increasing the probability of forming a transition state for H addition. These two effects enable a hydrogenation route, in which phenol acts as a conduit for proton addition, with a higher rate than the direct proton transfer from hydronium ions. The fast hydrogenation enabled by the presence of phenol and applied potential overcompensates for the decrease in coverage of benzaldehyde caused by competitive adsorption. A higher acid strength of the co‐adsorbate increases the intensity of interactions and the rates of selective carbonyl reduction.

Sanyal, Udishnu↗