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DOE OSTI2023

Electronic and Thermal Properties of the Cation Substitution-Derived Quaternary Chalcogenide CuInSnSe 4

Quaternary chalcogenides continue to be of interest for a variety of technological applications, with physical properties stemming from their structural complexity and stoichiometric variation. In certain structure types, partial vacancies on specific lattice positions present an opportunity to investigate electrical and thermal properties in light of these lattice defects. In this work, we investigated the structural, thermal, and electronic properties of CuInSnSe 4 , a material that belongs to a relatively unexplored class of quaternary chalcogenides with a defect adamantine crystal structure. First-principles calculations together with experimental measurements revealed a chalcopyrite-like structure with inherent vacancies and characteristic s–p and p–d orbital hybridizations in the electronic structure of the material. Cation disorder and lattice anharmonicity result in very low thermal conductivity with values significantly lower than those for related compositions. In conclusion, this work reveals the fundamental physical properties of a previously uninvestigated quaternary chalcogenide and may aid investigations of similar as well as other quaternary chalcogenide compositions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Degenerate coupled-cluster theory

A size-extensive, converging, black-box, ab initio coupled-cluster (ΔCC) ansatz is introduced that computes the energies and wave functions of states from any degenerate or nondegenerate Slater-determinant references with any numbers of α- and β-spin electrons, any patterns of orbital occupancy, any spin multiplicities, and any spatial symmetries. For a nondegenerate reference, it reduces to the single-reference coupled-cluster ansatz. For a degenerate multireference, it is a natural coupled-cluster extension of degenerate Møller–Plesset perturbation (ΔMP) theory. For ionized and electron-attached references, it is a coupled-cluster Green’s function, although the present theory is convergent toward the full-configuration-interaction limits, while the Feynman–Dyson many-body Green’s function (MBGF) theory generally is not. Its single-excitation instance is a projection Hartree–Fock theory as per the Thouless theorem, which may be useful for core ionizations, high-spin states, and possibly electron affinities. Additionally, a new multireference coupled-cluster theory for a general model space is developed. This quasidegenerate coupled-cluster (QCC) theory is exactly converging, but not black-box, and intended for strong correlation. Determinant-based, general-order algorithms of ΔCC and QCC theories are implemented and compared with configuration-interaction (CI) and equation-of-motion coupled-cluster (EOM-CC) theories through octuple excitations and with ΔMP and MBGF theories up to the nineteenth order. An algebraic, optimal-scaling algorithm of the ΔCC theory is computer-synthesized at the levels of single excitations (ΔCCS) and of single and double excitations (ΔCCSD). As a result, the order of performance is QCC ≈ ΔCC > EOM-CC > CI at the same order or QCC ≈ ΔCC > ΔMP > MBGF at the same cost scaling.

Hirata, So [University of Illinois at Urbana-Champ↗

NASA NTRS1977

Approximate theory of large-amplitude wave propagation

An orbit perturbation procedure is applied to the description of monochromatic, large-amplitude, electrostatic plasma wave propagation. In the lowest-order approximation, untrapped electrons are assumed to follow constant-velocity orbits and trapped electrons are assumed to execute simple harmonic motion. The deviations of these orbits from the actual orbits are regarded as perturbations. The nonlinear damping rate and frequency shift are then obtained in terms of simple functions. The results are in good agreement with previous less approximate analyses. A significant feature of the analysis is that it treats a single wave by techniques previously applied to turbulent spectra. The analysis can consequently be extended to the case of a large-amplitude wave interacting with a lower-amplitude spectrum of waves.

Kim, H.↗

NASA NTRS2012

Mechanical Development of a Very Non-Standard Patch Array Antenna for Extreme Environments

This paper describes the mechanical development of patch antenna arrays for the Juno mission. The patch arrays are part of a six-frequency microwave radiometer instrument that will be used to measure thermal emissions from Jupiter. The very harsh environmental conditions in Jupiter orbit, as well as a demanding launch environment, resulted in a design that departs radically from conventional printed circuit patch antennas. The paper discusses the development and qualification of the Juno patch array antennas, with emphasis on the materials approach that was devised to mitigate the effects of electron charging in Jupiter orbit.

Hughes, Richard↗

DOE OSTI2025

Ferromagnetic Atomic d ‐ p Orbital Hybridization for Promoting Al‐S Batteries

Rechargeable aluminum‐sulfur batteries (Al‐S) are emerging as a promising alternative energy storage system beyond lithium‐ion batteries due to their high energy density, abundant material resources, and economic efficiency. However, their practical application remains challenged by sluggish conversion kinetics, polysulfide shuttling, and low sulfur cathode utilization. While extensive studies have focused on enhancing polysulfide adsorption through catalytic strategies, the roles of electronic structure in dictating catalytic performance remain underexplored. Here, this work unveils the critical effect of unpaired electronic structure on the catalytic performance of single atom ferromagnetic transition metals through a systematic evaluation of three typical atomically dispersed ferromagnetic single atoms—Fe, Co, and Ni—supported on porous carbon (denoted as PC‐SAFAs). Comprehensive characterizations and density functional theory (DFT) calculations reveal that the PC‐SAFe catalysts, exhibiting the highest spin polarization arising from unpaired electrons, demonstrate the strongest interactions with polysulfide, thereby facilitating rapid and reversible polysulfide conversion reactions. Consequently, Al‐S batteries incorporating the optimized PC‐SAFe cathode achieve an impressive specific capacity of 508.8 mAh g −1 at 1.0 A g −1 after 500 cycles, along with much improved rate capability. In conclusion, this work provides a deeper understanding of the role of electronic structure in catalytic chemistry, and offers new insights for developing high‐performance Al‐S batteries.

36 MATERIALS SCIENCE↗

NASA NTRS1979

Measurements of particle emission from discharge sites in Teflon irradiated by high energy electron beams

Anomalous behavior of synchronous orbit satellites manifested by overall degradation of system performance and reduced operating life is associated with electrical discharges resulting from differential charging of the spacecraft surface by fluxes of high energy electrons. During a laboratory simulation silver-backed Teflon samples have been irradiated by electron beams having energies in the range 16-26 keV. Charged particles emitted from the resultant electrical discharges have been measured with a biased Faraday cup and retarding potential analyser. Measurements indicate the presence of two distinct fluxes of particles, the first being an early pulse (0-600ns) of high energy (about 7keV) electrons, while the second is a late pulse (1-5 microseconds) of low energy electrons (less than 1eV) and ions (70eV) leaving the discharge site as a quasi plasma. Calculations indicate an electrostatic field as the dominant accelerating mechanism for charged particles.

Hazelton, R. C.↗

NASA NTRS2001

Energetic Ion and Electron Irradiation of the Icy Galilean Satellites

Galileo Orbiter measurements of energetic ions (20 keV to 100 MeV) and electrons (20-700 keV) in Jupiter's magnetosphere are used, in conjunction with the JPL electron model (less than 40 MeV), to compute irradiation effects in the surface layers of Europa, Ganymede, and Callisto. Significant elemental modifications are produced on unshielded surfaces to approximately centimeter depths in times of less than or equal to 10(exp 6) years, whereas micrometer depths on Europa are fully processed in approximately 10 years. Most observations of surface composition are limited to optical depths of approximately 1 mm, which are indirect contact with the space environment. Incident flux modeling includes Stormer deflection by the Ganymede dipole magnetic field, likely variable over that satellite's irradiation history. Delivered energy flux of approximately 8 x 10(exp 10) keV/square cm-s at Europa is comparable to total internal heat flux in the same units from tidal and radiogenic sources, while exceeding that for solar UV energies (greater than 6 eV) relevant to ice chemistry. Particle energy fluxes to Ganymede's equator and Callisto are similar at approximately 2-3 x 10(exp 8) keV/square cm-s with 5 x 10(exp 9) at Ganymede's polar cap, the latter being comparable to radiogenic energy input. Rates of change in optical reflectance and molecular composition on Europa, and on Ganymede's polar cap, are strongly driven by energy from irradiation, even in relatively young regions. Irradiation of nonice materials can produce SO2 and CO2, detected on Callisto and Europa, and simple to complex hydrocarbons. Iogenic neutral atoms and meteoroids deliver negligible energy approximately 10(exp 4-5) keV/square cm-s but impacts of the latter are important for burial or removal of irradiation products. Downward transport of radiation produced oxidants and hydrocarbons could deliver significant chemical energy into the satellite interiors for astrobiological evolution in putative sub-surface oceans.

Cooper, John F.↗

DOE OSTI2024

Field-induced magnetization of δ -plutonium from density functional theory

Here, we present results from density functional theory (DFT) calculations of magnetization, induced by an external magnetic field, for δ-phase plutonium. The fully relativistic electronic structure accounts for Zeeman splitting effects through a Hamiltonian that couples the magnetic field to both spin and orbital magnetic moments. The electronic-structure model is further improved by an extension to DFT in terms of an orbital-orbital coupling via the conventional orbital-polarization method, as has routinely been done for plutonium. The response to the applied magnetic field is shown to be weak in the DFT model, with induced magnetic moments of the order of in magnetic fields up to 30 T. These results are in accord with recent assessments from x-ray magnetic circular dichroism measurements in magnetic field on δ-plutonium. Somewhat surprisingly, a model assuming δ-plutonium to be absent magnetic moments shows stronger response to an external static magnetic field than models allowing for antiferromagnetism or magnetic disorder.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2022

Enhanced mobility of cations and anions in the redox state: The polaronium mechanism

Hugely enhanced slow-ion diffusivity has been widely observed under extreme redox conditions and for unclear reasons. Aided by first-principles calculations on model systems of ZrO 2 , CeO 2 , BaTiO 3 and Li 4/3 Mn 2/3 O 2 , here we successfully explained the intriguing phenomenon by a polaronium mechanism. We found a polaronium, defined as a transitory complex of a polaronic electron or hole and a migrating counterion, becomes highly mobile when the counterion comes from a d 0 or f 0 cation (e.g., Zr 4+ , Ti 4+ and Ce 4 ) or a p 6 anion (e.g., O 2- ) in the host compound. Upon a redox reaction, the complex attains a d 1 /f 1 or p 5 configuration, which spontaneously forms because it is favored by an electron-phonon interaction (manifest as the Jahn-Teller effect in high symmetry systems) that enables local relaxation and lowers the system energy. Here our calculations found such interaction reaching its peak at the saddle point where the local environment is softest, so soft that it allows a reorientation of the anisotropic d/f/p orbital to minimize the electron repulsion locally. Since the complex may dissolve after a successful ion-migration event, the redox electron/hole can be recycled to form another free-radical-like polaronium elsewhere, thereby enhancing ion migration repeatedly. The proposed polaronium mechanism, which also operates in ceramics doped with mixed-valence cations, is most relevant under dynamic and extreme thermal/field/irradiation conditions where extra electrons/holes are abundantly generated by non-equilibrium redox reactions. For such operations, some with emerging applications, our diffusion-enhancing mechanism may provide new theoretical insight to help understand their material/microstructure stability and performance.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Orbital Chern Insulator and Quantum Phase Diagram of a Kagome Electron System with Half-Filled Flat Bands

In this work, we study the quantum phase diagram of electrons on kagome lattice with half-filled lowest flat bands by considering the antiferromagnetic Heisenberg interaction J, and short-range Coulomb interaction V. In the weak J regime, we identify a fully spin-polarized phase. The presence of finite V drives a spontaneous chiral current, which makes the system an orbital Chern insulator by contributing an orbital magnetization. Such an out-of-plane orbital magnetization allows the presence of a Chern insulating phase independent of the spin orientation in contrast to the spin-orbit coupling induced Chern insulator that disappears with inplane ferromagnetism constrained by symmetry. Such a symmetry difference provides a criterion to distinguish the physical origin of topological responses in kagome systems. The orbital Chern insulator is robust against small coupling J. By further increasing J, we find that the ferromagnetic topological phase is suppressed, which first becomes partially polarized and then enters a nonmagnetic phase with spin and charge nematicity. The frustrated flat band allows the spin and Coulomb interaction to play an essential role in determining the quantum phases.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2023

Molecular Geometry and Electronic Structure of Copper Corroles

Copper corroles are known for their unique multiconfigurational electronic structures in the ground state, which arise from the transfer of electrons from the π orbitals of the corrole to the d-orbital of copper. While density functional theory (DFT) provides reasonably good molecular geometries, the determination of the ground spin state and the associated energetics is heavily influenced by functional choice, particularly the percentage of the Hartree–Fock exchange. Using extended multireference perturbation theory methods (XMS-CASPT2), the functional choice can be assessed. The molecular geometries and electronic structures of both the unsubstituted and the meso-triphenyl copper corroles were investigated. A minimal active space was employed for structural characterization, while larger active spaces are required to examine the electronic structure. The XMS-CASPT2 investigations conclusively identify the ground electronic state as a multiconfigurational singlet (S o ) with three dominant electronic configurations in its lowest energy and characteristic saddled structure. In contrast, the planar geometry corresponds to the triplet state (T o ), which is approximately 5 kcal/mol higher in energy compared to the S o state for both the bare and substituted copper corroles. Notably, the planarity of the T o geometry is reduced in the substituted corrole compared with that in the unsubstituted one. By analyzing the potential energy surface (PES) between the S o and T o geometries using XMS-CASPT2, the multiconfigurational electronic structure is shown to transition toward a single electron configuration as the saddling angle decreases (i.e., as one approaches the planar geometry). Despite the ability of the functionals to reproduce the minimum energy structures, only the TPSSh-D 3 PES is reasonably close to the XMS-CASPT2 surface. Significant deviations along the PES are observed with other functionals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Oxygen vacancy induced electronic structure modification of KTaO 3

The observation of a metallic interface between band insulators LaAlO 3 and SrTiO 3 has led to massive efforts to understand the origin of the phenomenon as well as to search for other systems hosting such two-dimensional electron gases (2-DEGs). However, the understanding of the origin of the 2-DEG is very often hindered as several possible mechanisms such as polar catastrophe, cationic intermixing, and oxygen vacancy (OV) can be operative simultaneously. The presence of a heavy element makes the KTaO 3 (KTO) based 2-DEG a potential platform to investigate spin-orbit coupling driven novel electronic and magnetic phenomena. In this work, we investigate the sole effect of OV in KTO, which makes KTO metallic. O K-edge x-ray absorption spectroscopy measurements find that OV dopes electrons in Ta t * 2g antibonding states. Photoluminescence measurements reveal the existence of a highly localized deep midgap state in oxygen-deficient KTO. Our detailed ab initio calculations demonstrate that such deep midgap state arises due to the linear clustering of OVs around Ta. Finally, our present work emphasizes that we must pay attention to the possible presence of OVs in interpreting emergent behavior of KTO-based heterostructures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2022

Constraints on the two-dimensional pseudospin-$\frac{1}{2}$Mott insulator description of $\mathrm{Sr_2IrO_4}$

Sr 2 IrO 4 has often been described via a simple, one-band pseudospin-$\frac{1}{2}$ model subject to electron-electron interactions on a square lattice, fostering analogies with cuprate superconductors believed to be well described by a similar model. In this work we argue - based on a detailed study of the low-energy electronic structure by circularly polarized spin and angle-resolved photoemission spectroscopy combined with dynamical mean-field theory calculations - that a pseudospin-$\frac{1}{2}$ model fails to capture the full complexity of the system. We show instead that a realistic multiband Hubbard Hamiltonian, accounting for the full correlated t 2g manifold, provides a detailed description of the interplay between spin-orbital entanglement and electron-electron interactions and yields quantitative agreement with experiments. Our analysis establishes that the j 3/2 states make up a substantial percentage of the low-energy spectral weight, i.e., approximately 74% as determined from the integration of the j-resolved spectral function in the 0 to -1.64eV energy range. Therefore, the results in our work are of relevance not only to Ir-based materials but also more generally to multiorbital materials with closely spaced energy scales.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS2017

Space Weathering Experiments on Spacecraft Materials

A project to investigate space environment effects on specific materials with interest to remote sensing was initiated in 2016. The goal of the project is to better characterize changes in the optical properties of polymers found in multi-layered spacecraft insulation (MLI) induced by electron bombardment. Previous analysis shows that chemical bonds break and potentially reform when exposed to high energy electrons like those seen in orbit. These chemical changes have been shown to alter a material's optical reflectance, among other material properties. This paper presents the initial experimental results of MLI materials exposed to various fluences of high energy electrons, designed to simulate a portion of the geosynchronous Earth orbit (GEO) space environment. It is shown that the spectral reflectance of some of the tested materials changes as a function of electron dose. These results provide an experimental benchmark for analysis of aging effects on satellite systems which can be used to improve remote sensing and space situational awareness. They also provide preliminary analysis on those materials that are most likely to comprise the high area-to-mass ratio (HAMR) population of space debris in the geosynchronous orbit environment. Finally, the results presented in this paper serve as a proof of concept for simulated environmental aging of spacecraft polymers that should lead to more experiments using a larger subset of spacecraft materials.

Engelhart, D. P.↗

NASA NTRS1987

Design study of large area 8 cm x 8 cm wrapthrough cells for space station

The design of large area silicon solar cells for the projected NASA space station is discussed. It is based on the NASA specification for the cells which calls for an 8 cm by 8 cm cell of wrapthrough type with gridded back contacts. The beginning of life (BOL) power must be 1.039 watts per cell or larger and maximum end of life (EOL) after 10 years in the prescribed orbit under an equivalent 1MeV electron radiation damage fluence of 5 times 10 to the 13th power e/square cm. On orbit efficiency is to be optimized by a low thermal absorptance goal (thermal alpha) of .63.

Garlick, George F. J.↗

NASA NTRS1992

Finite grid radius and thickness effects on retarding potential analyzer measured suprathermal electron density and temperature

The effect of finite grid radius and thickness on the electron current measured by planar retarding potential analyzers (RPAs) is analyzed numerically. Depending on the plasma environment, the current is significantly reduced below that which is calculated using a theoretical equation derived for an idealized RPA having grids with infinite radius and vanishingly small thickness. A correction factor to the idealized theoretical equation is derived for the Pioneer Venus (PV) orbiter RPA (ORPA) for electron gasses consisting of one or more components obeying Maxwell statistics. The error in density and temperature of Maxwellian electron distributions previously derived from ORPA data using the theoretical expression for the idealized ORPA is evaluated by comparing the densities and temperatures derived from a sample of PV ORPA data using the theoretical expression with and without the correction factor.

Knudsen, William C.↗

NASA NTRS1997

Thermal motion of the STIS optical bench

Various tests have been done of the Space Telescope Imaging Spectrograph (STIS) using internal wavecals to measure thermal motion of the spectral format on the detectors. In most cases, the spectral format moves less than the specification not to exceed 0.2 pixels per hour. Primary causes of the motion are (1) changes to the thermal design dictated by the warmer Aft Shroud environment and (2) on-orbit power cycling of Multi-Anode Microchannel Arrays (MAMA) electronics to minimize the effects of radiation hits on the MAMA detectors. The rear portion of the STIS optical bench is too warm to be held at a constant temperature by internal heaters. Electronics swing in temperature with an orbital and daily frequency. The thermal drift of the optical formats is not negligible, but is well behaved in most circumstances. The observer is advised to examine the trade-off between the most accurate wavelengths with best spectral/spatial resolutions versus increased overheads that directly affect the observing times. A long term concern is that the Aft Shroud thermal environment is predicted to heat up as much as one Centigrade degree per year. Progressively more of the bench would move out of thermal control. Thus the external cooler for STIS, being considered for the Third Servicing Mission is of major importance to the long term operation of STIS.

Gull, Theodore R.↗

NASA NTRS1992

Validation and applications of the POLAR code

The Potentials of Large Objects in the Auroral Region (POLAR) code was written to model the charging of large spacecraft by auroral electrons in low polar orbit. It has also proven to be a powerful tool for analysis of active and voltage-plasma interactions. POLAR combines 3-D object definition, direct solution to Poisson's equation, space charge transport, and surface charge computation. Physical effects treated by POLAR include the plasma wake and ram, the geomagnetic field, ionization, sheath and barrier formation, and photo and secondary electron generation and transport. Polar development is complete and it is now available to the aerospace community. The methodology of POLAR is reviewed but concentration is on the applications of POLAR to physical problems and observations with the intent of demonstrating both the code's capabilities, and its limitations. These applications include the Space Shuttle, the Defense Meteorological Satellite Program (DMSP) satellites, sounding rockets, plasma chamber experiments, and things not yet flown.

Cooke, David L.↗