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DOE OSTI2024

X-ray circular dichroism measured by cross-polarization x-ray transient grating

Measuring natural circular dichroism in the x-ray regime to extract stereochemical information from chiral molecules in solution remains a challenge. This is primarily due to technical limitations of the existing synchrotron sources, which hinder access to measurements of local chirality by exploiting core hole electronic transitions. In response to this challenge, we propose an alternative approach: utilizing XFEL-based cross-polarization x-ray transient grating (XTG). This method provides an indirect means to measure x-ray circular dichroism (XCD). Notably, our findings reveal that the signal emerges only once the excited cores have undergone dephasing through relaxation. XTG is now routinely measured in the XUV regime and has recently been made available for hard x-rays. Free electron lasers now offer polarization controls, and XTG can be extended to various polarization states for the two pump beams, making XCD measured by XTG feasible with the current state-of-the-art technology.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2021

The Simons Observatory: gain, bandpass and polarization-angle calibration requirements for B-mode searches

We quantify the calibration requirements for systematic uncertainties for next-generation ground-based observatories targeting the large-angle B-mode polarization of the Cosmic Microwave Background, with a focus on the Simons Observatory (SO). We explore uncertainties on gain calibration, bandpass center frequencies, and polarization angles, including the frequency variation of the latter across the bandpass. We find that gain calibration and bandpass center frequencies must be known to percent levels or less to avoid biases on the tensor-to-scalar ratio r on the order of Δ r∼10-3, in line with previous findings. Polarization angles must be calibrated to the level of a few tenths of a degree, while their frequency variation between the edges of the band must be known to O(10) degrees. Given the tightness of these calibration requirements, we explore the level to which residual uncertainties on these systematics would affect the final constraints on r if included in the data model and marginalized over. We find that the additional parameter freedom does not degrade the final constraints on r significantly, broadening the error bar by O(10%) at most. We validate these results by reanalyzing the latest publicly available data from the collaboration within an extended parameter space covering both cosmological, foreground and systematic parameters. Finally, our results are discussed in light of the instrument design and calibration studies carried out within SO.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2023

Hemispherical power asymmetry in intensity and polarization for Planck PR4 data

Abstract One of the foundations of the Standard Model of Cosmology is statistical isotropy, which can be tested, among other probes, through the study of the Cosmic Microwave Background (CMB). However, a hemispherical power asymmetry on large scales has been reported for WMAP and Planck data by different works.The statistical significance is above 3σfor temperature, suggesting a directional dependence of the local power spectrum, and thus a feature beyond the ΛCDM model. With the third release of the Planck data (PR3), a new analysis was performed including the E-mode polarization maps, finding an asymmetry at a modest level of significance. In this work, we perform an asymmetry analysis in intensity and polarization maps for the latest Planck processing pipeline (PR4). We obtain similar results to those obtained with PR3, with a slightly lower significance (2.8% for the Sevem method)for the amplitude of the E-mode local variance dipole as well as a significant variability with the considered mask.In addition, a hint of a possible T-E alignment between the asymmetry axes is found at the level of ∼ 5%. For the analysis, we have implemented an alternative inpainting approach in order to get an accurate reconstruction of the E-modes. More sensitive all-sky CMB polarization data, such as those expected from the future LiteBIRD experiment, are needed to reach a more robust conclusion on the possible existence of deviations from statistical isotropy in the form of a hemispherical power asymmetry.

Astronomy & Astrophysics↗

DOE OSTI2024

Optimization of foreground moment deprojection for semi-blind CMB polarization reconstruction

Abstract Upcoming Cosmic Microwave Background (CMB) experiments, aimed at measuring primordial CMB polarization B-modes, require exquisite control of instrumental systematics and Galactic foreground contamination. Blind minimum-variance techniques, like the Needlet Internal Linear Combination (NILC), have proven effective in reconstructing the CMB polarization signal and mitigating foregrounds and systematics across diverse sky models without suffering from foreground mismodelling errors. Still, residual foreground contamination from NILC may bias the recovered CMB polarization at large angular scales when confronted with the most complex foreground scenarios.By adding constraints to NILC to deproject statistical moments of the Galactic emission, the Constrained Moment ILC (cMILC) method has been demonstrated to further enhance foreground subtraction, albeit with an associated increase in overall noise variance. Faced with this trade-off between foreground bias reduction and overall variance minimization, there is still no recipe on which moments to deproject and which are better suited for blind variance minimization. To address this, we introduce the optimized cMILC (ocMILC) pipeline, which performs full automated optimization of the required number and set of foreground moments to deproject, pivot parameter values, and deprojection coefficients across the sky and angular scales, depending on the actual sky complexity, available frequency coverage, and experiment sensitivity. The optimal number of moments for deprojection, before paying significant noise penalty, is determined through a data diagnosis inspired by the Generalized NILC (GNILC) method.Validated on B-mode simulations of thePICOspace mission concept with four challenging foreground models, ocMILC exhibits lower Galactic foreground contamination compared to NILC and cMILC at all angular scales, with limited noise penalty. This multi-layer optimization enables the ocMILC pipeline to achieve unbiased posteriors of the tensor-to-scalar ratio, regardless of foreground complexity.

Astronomy & Astrophysics↗

DOE OSTI2023

Conceptual Polarization Setup at CENTAUR, the SANS/WANS Instrument at the Second Target Station of SNS

CENTAUR is a multifunctional general purpose small-angle and wide-angle neutron scattering instrument with diffraction and spectroscopic capability in the future Second Target Station at the Spallation Neutron Source of the Oak Ridge National Laboratory. To fill a gap in neutron polarization capability, the instrument will be designed to provide polarization analysis. Here we present the conceptual polarization setup at CENTAUR, as well as the Spin Echo Modulated Small-Angle Neutron Scattering setup which will further expand the length scale covered by the instrument.

Qian, Shuo↗

DOE OSTI2023

A Polarization Tensor for Neutron Optics

A rank 2 dimension 3 tensor formulation for polarized neutron transport in a magnetic field is derived. Using this formulation, the rotating magnetic field problem is revisited to produce a single 3 × 3 vector-transformation matrix that describes the polarization transport. That result is then used to fashion a new strategy for a numerical approximation of polarization transport in an arbitrary magnetic field using time-dependent perturbation theory.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2020

Probing the angular and polarization reconstruction of the ARIANNA detector at the South Pole

The sources of ultra-high energy (UHE) cosmic rays, which can have energies up to 10 20 eV, remain a mystery. UHE neutrinos may provide important clues to understanding the nature of cosmic-ray sources. ARIANNA aims to detect UHE neutrinos via radio (Askaryan) emission from particle showers when a neutrino interacts with ice, which is an efficient method for neutrinos with energies between 10 16 eV and 10 20 eV. The ARIANNA radio detectors are located in Antarctic ice just beneath the surface. Neutrino observation requires that radio pulses propagate to the antennas at the surface with minimum distortion by the ice and firn medium. Using the residual hole from the South Pole Ice Core Project, radio pulses were emitted from a transmitter located up to 1.7 km below the snow surface. By measuring these signals with an ARIANNA surface station, the angular and polarization reconstruction abilities are quantified, which are required to measure the direction of the neutrino. After deconvolving the raw signals for the detector response and attenuation from propagation through the ice, the signal pulses show no significant distortion and agree with a reference measurement of the emitter made in an anechoic chamber. Furthermore, the signal pulses reveal no significant birefringence for our tested geometry of mostly vertical ice propagation. The origin of the transmitted radio pulse was measured with an angular resolution of 0.37° indicating that the neutrino direction can be determined with good precision if the polarization of the radio-pulse can be well determined. In this work, we obtained a resolution of the polarization vector of 2.7°. Neither measurement show a significant offset relative to expectation.

47 OTHER INSTRUMENTATION↗

DOE OSTI2023

Designing polar textures with ultrafast neuromorphic features from atomistic simulations

This review summarizes recent works, all using a specific atomistic approach, that predict and explain the occurrence of key features for neuromorphic computing in three archetypical dipolar materials, when they are subject to THz excitations. The main ideas behind such atomistic approach are provided, and illustration of model relaxor ferroelectrics, antiferroelectrics, and normal ferroelectrics are given, highlighting the important potential of polar materials as candidates for neuromorphic computing. Some peculiar emphases are made in this Review, such as the connection between neuromorphic features and percolation theory, local minima in energy path, topological transitions and/or anharmonic oscillator model, depending on the material under investigation. By considering three different and main polar material families, this work provides a complete and innovative toolbox for designing polar-based neuromorphic systems.

THz pulses↗

DOE OSTI2023

QUIJOTE scientific results – IV. A northern sky survey in intensity and polarization at 10–20 GHz with the multifrequency instrument

ABSTRACT We present QUIJOTE intensity and polarization maps in four frequency bands centred around 11, 13, 17, and 19 GHz, and covering approximately 29 000 deg2, including most of the northern sky region. These maps result from 9000 h of observations taken between May 2013 and June 2018 with the first QUIJOTE multifrequency instrument (MFI), and have angular resolutions of around 1°, and sensitivities in polarization within the range 35–40 µK per 1° beam, being a factor ∼2–4 worse in intensity. We discuss the data processing pipeline employed, and the basic characteristics of the maps in terms of real space statistics and angular power spectra. A number of validation tests have been applied to characterize the accuracy of the calibration and the residual level of systematic effects, finding a conservative overall calibration uncertainty of 5 per cent. We also discuss flux densities for four bright celestial sources (Tau A, Cas A, Cyg A, and 3C274), which are often used as calibrators at microwave frequencies. The polarization signal in our maps is dominated by synchrotron emission. The distribution of spectral index values between the 11 GHz and WMAP 23 GHz map peaks at β = −3.09 with a standard deviation of 0.14. The measured BB/EE ratio at scales of ℓ = 80 is 0.26 ± 0.07 for a Galactic cut |b| > 10°. We find a positive TE correlation for 11 GHz at large angular scales (ℓ ≲ 50), while the EB and TB signals are consistent with zero in the multipole range 30 ≲ ℓ ≲ 150. The maps discussed in this paper are publicly available.

Astronomy & Astrophysics↗

DOE OSTI2025

Orientation-dependent enhanced ionization in acetylene revealed by ultrafast cross-polarized pulse pairs

We investigate the orientation dependence of enhanced ionization (EI) during strong-field-driven nuclear motion in acetylene (C 2 ⁢H 2 ). Here, we both initiate and probe molecular dynamics in acetylene with intense 6-fs cross-polarized pulse pairs, separated by a variable delay. Following multiple ionization by the first pulse, acetylene undergoes simultaneous elongation of the carbon-carbon and carbon-hydrogen bonds, enabling further ionization by the second pulse and the formation of a very highly charged state, [C 2 ⁢H 2 ] 6+ . At small interpulse delays (< 20 fs), this enhancement occurs when the molecule is aligned to the probe pulse. Conversely, at large delays (> 40 fs), formation of [C 2 ⁢H 2 ] 6+ occurs when the molecule is aligned to the pump pulse. By analyzing the polarization and time dependence of sequentially ionized [C 2 ⁢H 2 ] 6+ , we resolve two transient alignments that both contribute to a large increase in the multiple ionization yield. In conclusion, this cross-polarized pulse pair scheme uniquely enables selective probing of deeply bound orbitals, providing new insights on orientation-dependent EI in highly charged hydrocarbons.

Atomic & molecular clusters↗

DOE OSTI2025

First study of polarized proton-proton scattering with small-𝑥 helicity evolution

We perform a phenomenological study of helicity-dependent parton distribution functions (PDFs) using small-𝑥 helicity evolution equations, incorporating for the first time single-inclusive jet production data in polarized proton-proton (𝑝⁢𝑝) scattering at parton momentum fractions 𝑥 <0.1. We also simultaneously include double-longitudinal spin asymmetries in inclusive and semi-inclusive deep-inelastic scattering probing 𝑥 <0.1. Employing the polarized small-𝑥 pure-glue calculation of 𝑝⁢𝑝 → 𝑔⁡𝑋 for the jet production cross section, we modify the large-𝑁 𝑐 &𝑁 𝑓 KPS-CTT evolution equations by setting 𝑁 𝑓 = 0 to replicate the large-𝑁𝑐 (pure-glue) limit, while retaining external quark flavors for the spinor field operators. We find that the 𝑝⁢𝑝 data have a considerable impact on the helicity PDFs at small 𝑥, reducing their uncertainties and leading to a total quark and gluon helicity in the proton for 𝑥 < 0.1 of −0.04 ±0.23. Combining our analysis with a recent JAM helicity PDF analysis of the world polarized data, which includes 𝑥 > 0.1, we find a total quark and gluon helicity contribution for 𝑥 >10 −7 of between 0.02 and 0.51.

Adamiak, Daniel [Michigan State University] (ORCID↗

DOE OSTI2025

Ferroaxial phonons in chiral and polar Ni⁢Co 2 ⁢Te⁢O 6

Perfect circular dichroism has been observed in Raman scattering by optical phonons in single chiral domain NiCo 2 TeO 6 crystals. The selection rules for optical phonons are determined by the combination of the chiral structure C and electric polarization P along the c axis. These two symmetry operations are equivalent to the ferroaxial order (C·P) = A, so the observed optical phonons are referred to as ferroaxial. For a given Raman scattering geometry, the observed effect may also be described as a perfect nonreciprocal propagation of the ferroaxial optical phonons, whose preferable q-vector direction is determined by the sign of A. Here, the combination of Raman scattering and polarization plane rotation of the transmitted white light allows for identification of the direction of electric polarization P in monodomain chiral crystals. In addition to the ferroaxial selection rules for optical phonons, a weaker ferroaxial dichroism was observed for the magnon peak at 18 cm −1 .

Altermagnets↗

DOE OSTI2024

Photoelectron spectra in circularly and elliptically polarized laser pulses

We present results of numerical simulations of the time-dependent Schrödinger equation and theoretical analysis concerning the interaction of a rare gas atom with circularly and elliptically polarized laser pulses. In agreement with recent observation in circularly polarized fields, the photoelectron energy spectra for counterrotating electrons are peaked at lower kinetic energy than those for corotating electrons. We show that this difference can be interpreted as being due to the additional pathways to ionization that are available for the counterrotating electrons only. Furthermore, our results show, in agreement with earlier work, that the offset angle by which the emission of electrons is rotated in an elliptically polarized field increases with each successive above-threshold ionization (ATI) order and is larger for the emission from counterrotating states as compared to that from corotating states. As a result, a simple model based on the interference and relative phase difference between just three continuum states provides remarkable agreement and once again emphasizes the importance of the additional ionization pathways available for the counterrotating electrons.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2025

Frequency shifts in the electron paramagnetic resonance spectrum of 39 K due to spin-exchange collisions with polarized 3 He and precise 3 He polarimetry

The Zeeman splittings and electron paramagnetic resonance frequencies of alkali-metal atoms are shifted in the presence of a polarized noble gas. For a spherical geometry, the shift is enhanced over what is expected classically by a dimensionless atomic parameter 𝜅 0 that is unique to each alkali-metal-atom–noble-gas pair. Here, we present a precise measurement of 𝜅 0 for the 39 K − 3 He system with a relative accuracy of better than 1%. A critical component of achieving subpercent accuracy involved characterizing the shape of our samples using both MRI and CT medical-imaging techniques. The parameter 𝜅 0 plays an important role in establishing the absolute polarization of 3 He in a variety of contexts, including polarized targets for electron-scattering experiments and MRI of the gas space of the lungs. Our measurement more than doubles the accuracy possible when using 𝜅 0 for polarimetry purposes. Just as important, the work presented here represents a direct measurement of 𝜅 0 for the 39 K − 3 He system; previous values for 𝜅 0 in the 39 K − 3 He system relied on a chain of measurements that were benchmarked by previous measurements of 𝜅 0 in the Rb- 3 He system.

Zeeman effect↗

DOE OSTI2023

Microscopic Origin of Polarization Charges at Ga N / ( Al , Ga ) N Interfaces

Ga⁢N/(Al,Ga)⁢N heterojunctions are at the heart of high-electron-mobility transistors that are being adopted for high-power and high-frequency applications. The strong polarization fields present at this interface significantly enhance the density of the two-dimensional electron gas (2DEG) that is confined on the Ga⁢ N side of the junction. The microscopic origin of these electrons has been debated over the years: after excluding that they would be contributed by bulk donors, a model that identifies surface states on the (Al, Ga)⁢N surface as the source of electrons has become widely adopted. Recently, it has become clear, however, that the measured density of surface states is insufficient to account for the high electron density in the 2DEG. Here we demonstrate, based on state-of-the-art first-principles calculations, that the source of electrons is intrinsic to the overall structure and that the negative charge in the 2DEG is balanced by fixed charge on the surface. We perform a rigorous study of polarization, using our recently developed methodology for quantifying polarization fields within the finite-sized systems that can be addressed with density-functional calculations. The results show that the electrons that appear in the 2DEG originate locally at the interface, and that the net charge at the interface is predominantly compensated by fixed charge on the surface, rather than surface states. We elucidate the source of this fixed charge and associate it with surface reconstructions or the presence of heterovalent impurities (such as oxygen). Our results force a reassessment of the impact of surface states on the density of the 2DEG: rather than serving as a supply of electrons, the surface states mainly act to pin the Fermi level. Our conclusions allow a fresh interpretation of experimental observations and allow devising guidelines for optimizing carrier densities in the 2DEG.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2024

Ferri-ionic coupling in Cu In P 2 S 6 nanoflakes: Polarization states and controllable negative capacitance

We consider nanoflakes of van der Waals ferrielectric Cu In P 2 S 6 covered by an ionic surface charge and reveal the appearance of polar states with a relatively large polarization of approximately 5 µC/ cm 2 and stored free charge of around 10 µC/ cm 2 , which can mimic “midgap” states associated with a surface-field-induced transfer of Cu and/or In ions in the van der Waals gap. The change in the ionic screening degree and mismatch strains induce a broad range of the transitions between paraelectric phase, antiferroelectric, ferrielectric, and ferri-ionic states in Cu In P 2 S 6 nanoflakes. The states’ stability and/or metastability is determined by the minimum of the system free energy consisting of electrostatic energy, elastic energy, and a Landau-type four-well potential of the ferrielectric dipole polarization. The possibility of governing the transitions by strain and ionic screening can be useful for controlling the tunneling barrier in thin-film devices based on Cu In P 2 S 6 nanoflakes. Additionally, we predict that the Cu In P 2 S 6 nanoflakes reveal features of the controllable negative capacitance effect, which make them attractive for advanced electronic devices, such as nanocapacitors and gate oxide nanomaterials with reduced heat generation. Published by the American Physical Society 2024

Physics↗

DOE OSTI2020

First-principles predictions of temperature-dependent infrared dielectric function of polar materials by including four-phonon scattering and phonon frequency shift

Recently, first-principles calculations based on density functional theory have been widely used to predict the temperature-dependent infrared spectrum of polar materials, but the calculations are usually limited to the harmonic frequency (0 K) and three-phonon scattering damping for the zone-center infrared-active optical phonon modes, and fail to predict the high-temperature infrared optical properties of materials such as sapphire (α–Al 2 O 3 ), GaAs, TiO 2 , etc., due to the neglect of high-order phonon scattering damping and phonon frequency shift. In this work, we implemented first-principles calculations to predict the temperature-dependent infrared dielectric function of polar materials by including four-phonon scattering and phonon frequency shift. The temperature-dependent phonon damping by including three- and four-phonon scattering as well as the phonon frequency shift by including cubic and quartic anharmonicity and the thermal expansion effect are calculated based on anharmonic lattice dynamics method. The infrared dielectric function of α–Al 2 O 3 is parameterized, and then the temperature-dependent infrared optical reflectance is determined. We find that our predictions agree better with the experimental data than the previous density functional theory-based methods. Lastly, this work will help to effectively predict the thermal radiative properties of polar materials at elevated temperature, which is generally difficult to measure, and will enable predictive design of new materials for radiative applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2020

Prediction of spin polarized Fermi arcs in quasiparticle interference in CeBi

We predict that CeBi in the ferromagnetic state is a Weyl semimetal. Our calculations within density functional theory show the existence of two pairs of Weyl nodes on the momentum path (0,0,k z ) at 15meV above and 100meV below the Fermi level. Two corresponding Fermi arcs are obtained on surfaces of mirror-symmetric (010)-oriented slabs at E=15meV and both arcs are interrupted into three segments due to hybridization with a set of trivial surface bands. By studying the spin texture of surface states, we find the two Fermi arcs are strongly spin polarized but in opposite directions, which can be detected by spin-polarized ARPES measurements. Here, our theoretical study of quasiparticle interference (QPI) for a nonmagnetic impurity at the Bi site also reveals several features related to the Fermi arcs. Specifically, we predict that the spin polarization of the Fermi arcs leads to a bifurcation-shaped feature only in the spin-dependent QPI spectrum, serving as a fingerprint of the Weyl nodes.

36 MATERIALS SCIENCE↗