Limb brightening on Uranus - A prediction.
Intensity variation across Uranus disk during limb darkening-brightening cycles observations to test cloud absence theory, predicting limb brightening in methane bands
Belton, M. J. S.↗
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Infrared backscattering
All particles in the atmosphere are not spherical. Moreover, the scattering properties of randomly oriented nonspherical particles are not equivalent to those of spherical particles no matter how the term equivalent is defined. This is especially true for scattering in the backward direction and at the infrared wavelengths at which some atmospheric particles have strong absorption bands. Thus calculations based on Mie theory of infrared backscattering by dry or insoluble atmospheric particles are suspect. To support this assertion, it was noted that peaks in laboratory-measured infrared backscattering spectra show appreciable shifts compared with those calculated using Mie theory. One example is ammonium sulfate. Some success was had in modeling backscattering spectra of ammonium sulfate particles using a simple statistical theory called the continuous distribution of ellipsoids (CDE) theory. In this theory, the scattering properties of an ensemble are calculated. Recently a modified version of this theory was applied to measured spectra of scattering by kaolin particles. The particles were platelike, so the probability distribution of ellipsoidal shapes was chosen to reflect this. As with ammonium sulfate, the wavelength of measured peak backscattering is shifted longward of that predicted by Mie theory.
Bohren, Craig F.↗
TPSAS-NF1676L-32167-DND
Fiber Kinking Theory (FKT): Budiansky proposed that kink bands are a result of an initial (infinitely wide) band of misaligned fibers, nonlinear material behavior under shear loading, and accounting for large rotations of the fibers. CompDam is a NASA Langley CDM code that uses the deformation gradient, particular attention paid to kinematics of cracking.
Andrew Bergan↗
The Fourth Stokes Parameter for Geolocation in Passive Microwave Remote Sensing from Space
Polarimetric microwave radiometers such as SMAP are capable of measuring the fourth Stokes parameter in brightness temperature over the Earth surface. The value of this parameter is normally small but exhibits sharp spikes when the scene includes large differences in emission from the surface, such occur at land/water boundaries. In this manuscript, it is shown that these spikes can be used to accurately locate coastlines with potential application to geolocation in passive microwave remote sensing from space. Examples are presented using the L-band radiometer on SMAP, first with theory using calculations with the SMAP antenna pattern and orbit and then with SMAP measurements of the fourth Stokes parameter over Madagascar. Using the SMAP data, the coastline is located with a standard deviation less than 2 km. The results are consistent with the conventional approach used for geolocation of the SMAP radiometer footprint.
Passive Microwave Remote Sensing↗
Pb-Apatite Framework as a Generator of Novel Flat-Band CuO-Based Physics
Based upon density functional theory (DFT) calculations, we present the basic electronic structure of CuPb 9 (PO 4 ) 6 O (Cu-doped lead apatite, aka LK-99), in two scenarios: (1) where the structure is constrained to the P3 symmetry and (2) where no symmetry is imposed. At the DFT level, the former is predicted to be metallic while the latter is found to be a charge-transfer insulator. In both cases the filling of these states is nominally d 9 , consistent with the standard Cu 2+ valence state, and Cu with a local magnetic moment of order 0.7 μ B . In the metallic case we find these states to be unusually flat (∼0.2 eV dispersion), giving a very high density of electronic states (DOS) at the Fermi level that we argue can be a host for novel electronic physics. The flatness of the bands is the likely origin of symmetry-lowering gapping possibilities that would remove the spectral weight from E F . Motivated by some initial experimental observations of metallic or semiconducting behavior, we propose that disorder (likely structural) is responsible for closing the gap. Here, we consider a variety of possibilities that could possibly close the charge-transfer gap but limit consideration to kinds of disorder that preserve electron count. Of the possible kinds we considered (spin disorder, O populating vacancy sites, and Cu on less energetically favorable Pb sites), the local Cu moment, and consequently the charge-transfer gap, remains robust. We conclude that disorder responsible for metallic behavior entails some kind of doping where the electron count changes. Further, we claim that the emergence of the flat bands should be due to weak wave function overlap between the orbitals on Cu and O sites, owing to the directional character of the constituent orbitals. Therefore, finding an appropriate host structure for minimizing hybridization between Cu and O while allowing them to still weakly interact should be a promising route for generating flat bands at E F which can lead to interesting electronic phenomena, regardless of whether LK-99 is a superconductor.
36 MATERIALS SCIENCE↗
Proton-Coupled Defects Impact O–H Bond Dissociation Free Energies on Metal Oxide Surfaces
Proton-coupled electron transfer (PCET) reactions on metal oxides require coupling between proton transfer at the solid-liquid interface and electron transfer involving defects at or near the band edge. Herein, hybrid functional periodic density functional theory is used to elucidate the impact of proton-coupled defects on the bond dissociation free energies (BDFEs) of O-H bonds on anatase TiO 2 surfaces. These O-H BDFEs are directly related to interfacial PCET thermochemistry. Comparison between geometrically similar O-H bonds associated with different defect types, namely conduction d-band electrons or valence p-band holes, reveals that the BDFEs differ by ~81 kcal/mol (3.50 eV), comparable to the wide TiO 2 band gap. These differences are shown to be determined primarily by differences in electron transfer driving forces, which are analyzed by using band energies and inner-sphere reorganization energies within a Marcus theory framework. Furthermore, these fundamental insights about the impact of proton-coupled defects on PCET thermochemistry at semiconductor surfaces have broad implications for electrocatalysis.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Opening band gaps of low-dimensional materials at the meta-GGA level of density functional approximations
The quasiparticle band structure can be properly described by Hedin's GW approximation (GW), at a high computational cost. For band gaps, semilocal density functionals up to the generalized gradient approximation (GGA) level cannot compete with the accuracy of hybrid-based approximations or GW. Meta-GGA density functionals with a strong dependence on the kinetic energy density ingredient can potentially give wider band gaps compared with GGAs. The recent TASK meta-GGA density functional from Aschebrock and Kümmel [ Phys. Rev. Research 1 , 033082 (2019) ], is constructed with an enhanced nonlocality in the generalized Kohn-Sham scheme and therefore harbors great opportunities for band gap prediction. Although this approximation was found to yield excellent band gaps of bulk solids, this accuracy cannot be straightforwardly transferred to low-dimensional materials. Additionally, the reduced screening of these materials results in larger band gaps compared with their bulk counterparts, as an additional barrier to overcome. In this paper we demonstrate how the alteration of this functional affects the band gaps of monolayers and nanoribbons and present accurate band gaps competing with the revised Heyd-Scuseria-Ernzerhof (HSE06) approximation. In order to achieve this goal, we have modified the TASK functional (a) by changing the tight upper bound for one- or two-electron systems ( h X 0 ) from 1.174 to 1.29 and (b) by changing the limit of the interpolation function f X ( α → ∞ ) of the TASK functional that interpolates the exchange enhancement factor F X ( s , α ) from α = 0 to 1. The resulting modified TASK (mTASK) was tested for various materials from three dimensions to two dimensions to one dimension (nanoribbons) and was compared with the results of the higher-level hybrid functional HSE06 or with the G 0 W 0 approximation within many-body perturbation theory. We find that mTASK systematically improves the band gaps and band structures of two-dimensional (2D) and 1D systems, without significantly affecting the accuracy of the original TASK for the bulk 3D materials, when compared with the Perdew-Burke-Ernzerhof (PBE) GGA and the strongly constrained and appropriately normed (SCAN) meta-GGA. We further demonstrate the applicability of mTASK by assessing the band structures of transition metal dichalcogenide nanoribbons with respect to various bending curvatures.
36 MATERIALS SCIENCE↗
Charge Separation in Monolayer WSe 2 by Strain Engineering: Implications for Strain-Induced Diode Action
Strain-engineering band structure in transition-metal dichalcogenides (TMDC) is a promising avenue toward capabilities in optoelectronics. For example, controlling the flow of optically generated quasiparticles can be achieved by a localized strain field which reduces the bandgap and generates an energy-band gradient that funnels neutral excitons to the strain apex. It would be even more advantageous to mimic a diode’s internal field, where both conduction and valence bands bend in the same direction, to separate electrons and holes. This can be achieved if the strain in the TMDC layer lowers both the conduction band minimum as well as the valence band maximum during strain-induced band narrowing. Here, we have used density functional theory (DFT) calculations of monolayer WSe 2 electronic structure under biaxial strain to show that WSe 2 has this property. In this work, to test the band bending experimentally, we combined localized strain with electrostatic doping to follow photoluminescence from excitons and positive or negative trions. In unstrained WSe 2 , both positive and negative trion emissions dominate over excitons away from charge neutrality. In contrast, for strained areas, negative trions accumulate, while positive trion emission is near zero away from charge neutrality, indicating a lack of holes. Hence, strain bends both conduction and valence bands down, similarly to the band bending in a PN-diode depletion region, providing an opportunity to separate electrons and holes via localized strain.
2D materials↗
Status of the Dielectric Constant of Sea Water at L-Band for Remote Sensing of Salinity
The model expressing the dielectric constant of sea water at microwave frequencies as a function of salinity and temperature is an important element in remote sensing of sea surface salinity. It is also important independently as a description of the physical properties of salt water. A major milestone was the development in the late 1970s by Klein and Swift of a model based on laboratory measurements at L- and S-band and a functional form supported by theory for polar molecules and previous work on freshwater. Much of the subsequent work has focused on measurements at higher frequency and determining model parameters tuned to apply for applications, such as remote sensing of sea surface temperature (SST). Interest in the dielectric constant at 1.4 GHz (L-band) increased again with the development of soil moisture ocean salinity (SMOS) and Aquarius to measure salinity from space, but there have been few new measurements at L-band and often confusion regarding the applicability of new models at 1.4 GHz. The objective of this article is to compare available models in the context of how well they represent the dielectric constant of sea water at 1.4 GHz. Among the criteria applied will be the recent measurements at the George Washington University of the dielectric constant at 1.4 GHz
Microwave Remote Sensing↗
Spin-triplet superconductivity from excitonic effect in doped insulators
Despite being of fundamental importance and potential interest for topological quantum computing, spin-triplet superconductors remain rare in solid state materials after decades of research. In this work, we present a three-particle mechanism for spin-triplet superconductivity in multiband systems, where an effective attraction between doped electrons is produced from the Coulomb repulsion via a virtual interband transition involving a third electron [V. Crépel, L. Fu, Sci. Adv. 7, eabh2233 (2021)]. Our theory is analytically controlled by an interband hybridization parameter and explicitly demonstrated in doped band insulators with the example of an extended Hubbard model. Our theory of exciton-mediated pairing reveals how, as a matter of principle, a two-particle bound state can arise from the strong electron repulsion upon doping, opening a viable path to Bose–Einstein condensate (BEC)–Bardeen–Cooper–Schrieffer (BCS) physics in solid state systems. In light of this theory, we propose that recently discovered dilute superconductors such as ZrNCl, WTe 2 , and moiré materials can be spin-triplet and compare the expected consequences of our theory with experimental data.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Selective Thermal Emission with Radiation and Adsorption in Annuli (STERADIAN): An Advanced Heat Exchanger Concept for Supercritical CO 2 Power Cycles
One of the key limitations affecting ability to achieve the efficiency and cost saving advantages of a supercritical CO 2 (scCO 2 ) power cycle resides with the primary heat exchanger where costs can exceed 50% of the plant capital budget depending on design. This project established the foundational groundwork for a new type of heat exchanger optimized to take advantage of radiative heat transfer to scCO 2 . Selective thermal emission coatings were designed and tested that radiated more light tuned to the 4.2 µm infrared absorption band of CO 2 . Coating design utilized principles of nanophotonic bandgap theory to design a selective emitter that has: 1) low emissivity in the visible band, 2) near 100% effective emissivity in the mid-IR wavelength between 4 and 4.5 µm wavelength, and 3) strong suppression of far-IR light emission that will maximize radiative heat transfer efficiency to scCO 2 . Computational fluid dynamics simulations show that an advanced heat exchanger implementing this selective thermal emitter coating is 25 to as much as 40% smaller than conventional heat exchanger designs.
14 SOLAR ENERGY↗
Uncovering an Interfacial Band Resulting from Orbital Hybridization in Nickelate Heterostructures
The interaction of atomic orbitals at the interface of perovskite oxide heterostructures has been investigated for its profound impact on the band structures and electronic properties, giving rise to unique electronic states and a variety of tunable functionalities. In this study, we conducted an extensive investigation of the optical and electronic properties of epitaxial NdNiO 3 thin films grown on a series of single crystal substrates. Unlike films synthesized on other substrates, NdNiO 3 on SrTiO 3 (NNO/STO) gives rise to a unique band structure which features an additional unoccupied band situated above the Fermi level. Our comprehensive investigation, which incorporated a wide array of experimental techniques and density functional theory calculations, revealed that the emergence of the interfacial band structure is primarily driven by the orbital hybridization between Ti 3d orbitals of the STO substrate and O 2p orbitals of the NNO thin film. Furthermore, exciton peaks have been detected in the optical spectra of the NNO/STO film, attributable to the pronounced electron-electron (e-e) and electron-hole (e-h) interactions propagating from the STO substrate into the NNO film. Further, these findings underscore the substantial influence of interfacial orbital hybridization on the electronic structure of oxide thin-films, thereby offering key insights into tuning their interfacial properties.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Analysis of chorus emissions at Jupiter
The emissions in the chorus frequency band which were detected on the Voyager 1 inbound pass between about ten and six Jupiter radii are surveyed. An overview of the plasma and wave observations during the inbound pass is presented and the spatial regions in which chorus band signals were observed are discussed. A series of wide-band frequency-time frames which characterize the onset of two observed intervals of chorus band activity is displayed. A detailed examination is made of the spectra for rising chorus which sweeps upward in frequency from 0.2 to 0.5 times the electron cyclotron frequency f(c). Two temporally successive wide-band frames in which several types of chorus band emissions were observed are discussed. The spatial morphology of chorus is discussed in terms of the electron energies which resonate with whistler mode waves. A recent theory of chorus generation is reviewed along with theories and a model explaining the narrow-band emissions above f(c)/2.
Coroniti, F. V.↗
Electronic structure of compressively strained thin film La$_2$PrNi$_2$O$_7$
The discovery of superconductivity in the bulk nickelates under high pressure is a major advance in physics. The recent observation of superconductivity at ambient pressure in compressively strained bilayer nickelate thin films has now enabled direct characterization of the superconducting phase through angle resolved photoemission spectroscopy (ARPES). Here we present an in-situ ARPES study of compressively strained La$_2$PrNi$_2$O$_7$ films grown by oxide molecular beam epitaxy, and the ozone treated counterparts with an onset T$_c$ of 40 K, supplemented with results from pulsed laser deposition films with similar T$_c$. We resolve a systematic strain-driven electronic band shift with respect to that of bulk crystals, in qualitative agreement with density functional theory (DFT) calculations. However, the strongly renormalized flat 3$d_{z2}$ band shifts a factor of 5-10 smaller than anticipated by DFT. Furthermore, it stays ~70 meV below the Fermi level, contradicting the expectation that superconductivity results from the high density of states of this band at the Fermi level. We also observed a non-trivial k$_z$ dispersion of the cuprate-like 3$d_{x2-y2}$ band. Combined with results from both X-ray diffraction and DFT, we suggest that the strained films are under ~5 GPa effective pressure, considerably larger than the naïve expectation from the DFT relaxed structure. Finally, the ~70 meV energy position is intriguingly close to the collective mode coupling more prominently seen in thin films, in the energy range of both oxygen related phonons and the maximum of the spin excitation spectrum.
FOS: Physical sciences↗
Transition and laminar instability
The linear stability theory was applied to the problem of boundary layer transition in incompressible flow. The theory was put into a form suitable for three-dimensional boundary layers; both the temporal and spatial theories were examined; and a generalized Gaster relation for three-dimensional boundary layers was derived. Numerical examples include the stability characteristics of Falkner-Skan boundary layers, the accuracy of the two-dimensional Gaster relation for these boundary layers, and the magnitude and direction of the group velocity for oblique waves in the Blasius boundary layer. Available experiments which bear on the validity of stability theory and its relation to transition are reviewed and the stability theory is applied to transition prediction. The amplitude method is described in which the wide band disturbance amplitude in the boundary layer is estimated from stability theory and an interaction relation for the initial amplitude density of the most unstable frequency.
Mack, L. M.↗
The ultraviolet dayglow at solar maximum. III - Photoelectron-excited emissions of N2 and O
Rocket observations of the far ultraviolet dayglow spectrum near solar cycle maximum are analyzed using laboratory cross sections, atmospheric composition models, and photoelectron production models. Photoelectron-excited emissions of N2 and O are used to derive a self-consistent description of the atmosphere at solar maximum. Spectral synthesis of the N2 Lyman-Birge-Hopfield bands shows a departure of a 1Pi(q) state vibrational populations from the direct excitation theory. Observations of the N2 second positive (0, 0) 3371-A band and O I 1356-A emission indicate an exospheric temperature of 1600 K, 200 K higher than predicted by empirical models. The empirical models are also found to overestimate the O and O2 densities required to fit the data by a factor of 2 and 1.4, respectively. These results are compared to the results of an analysis of similar observations made in 1978 near solar minimum.
Meier, R. R.↗
Observation of a linked-loop quantum state in a topological magnet
Quantum phases can be classified by topological invariants, which take on discrete values capturing global information about the quantum state. Over the past decades, these invariants have come to play a central role in describing matter, providing the foundation for understanding superfluids, magnets, the quantum Hall effect, topological insulators, Weyl semimetals and other phenomena. Here we report an unusual linking-number (knot theory) invariant associated with loops of electronic band crossings in a mirror-symmetric ferromagnet. Using state-of-the-art spectroscopic methods, we directly observe three intertwined degeneracy loops in the material's three-torus, T 3 , bulk Brillouin zone. We find that each loop links each other loop twice. Through systematic spectroscopic investigation of this linked-loop quantum state, we explicitly draw its link diagram and conclude, in analogy with knot theory, that it exhibits the linking number (2, 2, 2), providing a direct determination of the invariant structure from the experimental data. Here we further predict and observe, on the surface of our samples, Seifert boundary states protected by the bulk linked loops, suggestive of a remarkable Seifert bulk-boundary correspondence. Our observation of a quantum loop link motivates the application of knot theory to the exploration of magnetic and superconducting quantum matter.
36 MATERIALS SCIENCE↗
Accurate Electron-Phonon Interactions from Advanced Density Functional Theory
Electron-phonon coupling (EPC) is key to understanding charge transport, band renormalization, and superconductivity in energy materials, including correlated transition-metal oxides, ferroelectric perovskites, optoelectronic semiconductors, and phonon-mediated superconductors. Although first-principles density functional theory (DFT)-based EPC calculations are used widely, their predictive power is limited by the accuracy, transferability, and efficiency of the underlying exchange-correlation functionals. These limitations become exacerbated in complex 𝑑- and 𝑓-electron materials, where beyond-DFT approaches and additional corrections, such as the Hubbard 𝑈, are commonly invoked. Here, using the examples of CoO and NiO, we show how the 𝑟 2 SCAN density functional correctly captures strong EPC effects in transition-metal oxides without requiring the introduction of Hubbard 𝑈 parameters. We also find that 𝑟 2 SCAN successfully describes the subtle interplay between ionic and covalent bonding, and strong EPC effects in the low-temperature rhombohedral phase of the prototypical ferroelectric BaTiO 3 , without requiring Hubbard 𝑈 and intersite 𝑉 corrections. We further demonstrate the ability of 𝑟 2 SCAN to accurately model the EPC of the main-group semiconductor GaAs and the phonon-mediated superconducting properties of MgB 2 , with reliable electronic bands and phonons. Our study establishes 𝑟 2 SCAN-based EPC as a transferable, parameter-free, and computationally efficient framework for predictive material-specific modeling of EPC in energy materials, and opens a practical route toward high-throughput screening of superconductors, thermoelectrics, optoelectronic semiconductors, and oxide electrodes and catalysts.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗