Search NASA⌕ Search

SEARCH · Search NASA

Results for “Electronic wave function”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,297 records · Page 72

Application of Ab Initio Methods in the Development of Advanced Technical Ceramics

A significant need exists to develop materials not only capable of providing desired electronic and mechanical properties but also survival at extreme temperatures during service and device fabrication, such as co-firing. Computational methods offers an efficient and systematic manner to design new materials and guide their development. As an example computational -based material approaches can be used to determine the suitability of a given materials as a practical thermoelectric for energy harvesting. In this presentation examples are given of applications to relevant technical ceramics such as thermoelectrics, dielectrics, and magnetic systems. The calculation were based on density functional theory and carried out with norm conserving and projector augmented wave (PAW) methods using commercial codes Materials Studio ( Biovia, Inc) with the Cambridge Serial Total Energy Package (CASTEP) and MedeA (Materials Design Inc.) utilizing the Vienna Ab-initio Simulation Package (VASP) as the respective computational engines. This study makes predictions of relevant technical properties of ceramic materials.

thermoelectric↗

Electrochemical Corrosion and Catalysis Dynamics of Tin Oxide during Water Oxidation

Metal oxide corrosion severely limits anodic electrocatalysis, particularly at high potentials in acidic environments, where degradation pathways remain poorly defined. This study establishes explicit connections between corrosion and electrocatalysis on tin oxide during water oxidation by examining the roles of lattice defects, reactive oxygen species, interfacial pH variations, and speciation of corroded tin in acid. We first demonstrate the presence of structural defects such as oxygen vacancies and substoichiometric Sn(II) species by integrating electron paramagnetic resonance spectroscopy, ultraviolet photoelectron spectroscopy, and Mott–Schottky analysis. Kohn–Sham density functional theory calculations reveal that explicit water structures thermodynamically stabilize reaction intermediates and lower reaction overpotentials. Moreover, we propose that water dissociation leads to hydrogen-bonding networks formed by H* and OH* intermediates, which may span the entire catalyst surface and decrease the interfacial pH to drive corrosion. In contrast, the electrochemical generation of reactive oxygen species is shown to play a minor role in catalyst corrosion during water oxidation using inductively coupled plasma mass spectrometry coupled with selective chemical scavengers. Square-wave voltammetry combined with rotating ring-disk electrodes is used to reveal that under open-circuit conditions, only Sn(IV) cations chemically dissolve from tin oxide, while both Sn(IV) and Sn(II) species electrochemically corrode during water oxidation. Our results unveil a dynamic and complicated interplay between corrosive and catalytic pathways on metal oxide electrocatalysts: a decrease in interfacial pH due to water oxidation exacerbates Sn(II)/Sn(IV) corrosion. Subsequently, the electrochemical corrosion of Sn(II)/Sn(IV) facilitates product formation from lattice oxygen, while the redeposition of corroded Sn(II) as Sn(IV) can enable oxygen exchange with water. By elucidating the roles of defects and interfacial chemistry, this work provides a roadmap for engineering improved electrocatalysts that balance activity and stability, a critical step toward scalable and durable energy technologies.

36 MATERIALS SCIENCE↗

The elphbolt ab initio solver for the coupled electron-phonon Boltzmann transport equations

elphbolt is a modern Fortran (2018 standard) code for efficiently solving the coupled electron–phonon Boltzmann transport equations from first principles. Using results from density functional and density functional perturbation theory as inputs, it can calculate the effect of the non-equilibrium phonons on the electronic transport (phonon drag) and non-equilibrium electrons on the phononic transport (electron drag) in a fully self-consistent manner and obeying the constraints mandated by thermodynamics. It can calculate the lattice, charge, and thermoelectric transport coefficients for the temperature gradient and electric fields, and the effect of the mutual electron–phonon drag on these transport properties. The code fully exploits the symmetries of the crystal and the transport-active window to allow the sampling of extremely fine electron and phonon wave vector meshes required for accurately capturing the drag phenomena. The corray feature of modern Fortran, which offers native and convenient support for parallelization, is utilized. The code is compact, readable, well-documented, and extensible by design.

electron drag↗

Dynamics of Product Branching from Radical Intermediates in Elementary Combustion Reactions (Final Technical Report)

While the total rate constant for many elementary reactions is well-characterized, understanding the product branching in complex reactions presents a formidable challenge. To gain an incisive probe of such reactions, our experiments investigate the dynamics of the product channels that arise from transient radical intermediates along the bimolecular reaction coordinates. Our recent published work uses the methodology developed in my group in the last fifteen years, using both imaging and scattering apparatuses. The experiments generate a particular isomeric form of an unstable radical intermediate along a bimolecular reaction coordinate and study the branching between the ensuing product channels of the energized radical as a function of its internal rotational and vibrational energy under collision-less conditions. The experiments use a combination of: 1) measurement of product velocity and angular distributions in a crossed laser-molecular beam apparatus, with electron bombardment detection in my lab in Chicago or 2) with tunable vacuum ultraviolet photoionization detection at Taiwan's National Synchrotron Radiation Research Center (NSRRC), and 3) velocity map imaging using state-selective REMPI and single photon VUV ionization of radical intermediates and reaction products. We also employ tunable VUV photoionization detection in our imaging apparatus, using difference frequency four-wave mixing to produce photoionization light tunable from 8 to 10.8 eV. This year of support funded our work to photolytically generate the radical intermediate important in the OH + propene reaction when OH adds to an end carbon. Our other major result this past year was on the photoionization detection of vinoxy radicals. Our experiments at the NSRRC definitively show that vinoxy dissociatively ionizes to both CH 3 + and HCO + , and establishes the absolute partial photoionization cross section of vinoxy to CH 3 + at 10.5 and 11.44 eV. This should allow experimentalists detecting vinoxy radicals produced in bimolecular reactions such as OH + propene to get good branching fractions to that product channel. Finally we initiated studies of the photodissociation of 1-bromo-2-chloroethane and 1,1-bromochloroethane at 193 nm at the NSRRC.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Dynamical electrophotoconductivity in polycrystalline thin films

Polycrystalline cadmium sulfide (CdS) films were deposited on lithium niobate (LiNbO3) substrates by vacuum evaporation and annealed to obtain high photosensitivity. The change in photoconductivity of these films due to the penetration of electric fields associated with elastic waves propagating on their substrates was demonstrated and studied. The relationship between the acoustic electric field and the induced change in film conductivity was found to be a nonlinear one. The fractional change in conductivity is strongly dependent on the light intensity and the film temperature, showing a prominent maximum as a function of these quantities. The largest recorded fractional change in conductivity was about 25% at electric fields of the order of 1,000 volts per centimeter. A phenomological model was developed based on the interaction between the space charge created by the electric field and the electron trapping states in the photoconductor.

Kowel, S. T.↗

Benchmark full configuration-interaction calculations on H2O, F- and F

Full configuration-interaction calculations are reported, and compared to other methods, for H2O at its equilibrium geometry and at two geometries with the H-O bonds stretched. Since the percentage of the self-consistent field (SCF) reference in the full configuration-interaction (FCI) wave function decreases greatly with the bond elongation, the accuracy of techniques based on a single reference do not compare well with the FCI results. However, the results from a complete active space SCF/multireference configuration-interaction (CASSCF/MRCI) treatment are in good agreement with the FCI. Correlation effects in F compared to Ne are far more similar than for F- compared to Ne, despite F- and Ne being isoelectronic. Since the importance of higher than double excitations is more important for F- than F, a very high percentage of the correlation must be obtained to accurately compute the electron affinity. In a CASSCF/MRCI treatment the higher than quadruple excitations contribute 0.02 eV to the electron affinity (EA), even for modest basis sets.

Bauschlicher, C. W., Jr.↗

Sensing Modalities Deployed - Acoustic

Acoustic approaches to OLM are based on analyzing changes in various forms of pressure waves propagating in solids, fluids or gases. These pressure waves can vary in frequency content from infrasound (seismic events) to the megahertz region (acoustic emissions). A wide variety of commercially available pressure or stain sensing devices are used to make acoustic measurements. These sensors differ in the transduction mechanism used to convert the pressure or strain signal to an electrical output, the sensitivity, dynamic range, bandwidth, directional characteristics, and physical size. All acoustic sensors must be integrated with signal conditioning electronics to convert the sensors’ analog output to discrete digital signals that can then be further analyzed for OLM. Ultimately, the sensing properties listed above will be a function of the sensor transduction mechanism, the sensor design and the conditioning electronics.

47 OTHER INSTRUMENTATION↗

Semiempirical Two-Dimensional Magnetohydrodynamic Model of the Solar Corona and Interplanetary Medium

We have developed a two-dimensional semiempirical MHD model of the solar corona and solar wind. The model uses empirically derived electron density profiles from white-light coronagraph data measured during the Skylub period and an empirically derived model of the magnetic field which is fitted to observed streamer topologies, which also come from the white-light coronagraph data The electron density model comes from that developed by Guhathakurta and coworkers. The electron density model is extended into interplanetary space by using electron densities derived from the Ulysses plasma instrument. The model also requires an estimate of the solar wind velocity as a function of heliographic latitude and radial component of the magnetic field at 1 AU, both of which can be provided by the Ulysses spacecraft. The model makes estimates as a function of radial distance and latitude of various fluid parameters of the plasma such as flow velocity V, effective temperature T(sub eff), and effective heat flux q(sub eff), which are derived from the equations of conservation of mass, momentum, and energy, respectively. The term effective indicates that wave contributions could be present. The model naturally provides the spiral pattern of the magnetic field far from the Sun and an estimate of the large-scale surface magnetic field at the Sun, which we estimate to be approx. 12 - 15 G. The magnetic field model shows that the large-scale surface magnetic field is dominated by an octupole term. The model is a steady state calculation which makes the assumption of azimuthal symmetry and solves the various conservation equations in the rotating frame of the Sun. The conservation equations are integrated along the magnetic field direction in the rotating frame of the Sun, thus providing a nearly self-consistent calculation of the fluid parameters. The model makes a minimum number of assumptions about the physics of the solar corona and solar wind and should provide a very accurate empirical description of the solar corona and solar wind Once estimates of mass density rho, flow velocity V, effective temperature T(sub eff), effective heat flux q(sub eff), and magnetic field B are computed from the model and waves are assumed unimportant, all other plasma parameters such as Mach number, Alfven speed, gyrofrequency, etc. can be derived as a function of radial distance and latitude from the Sun. The model can be used as a planning tool for such missions as Slar Probe and provide an empirical framework for theoretical models of the solar corona and solar wind The model will be used to construct a semiempirical MHD description of the steady state solar corona and solar wind using the SOHO Large Angle Spectrometric Coronagraph (LASCO) polarized brightness white-light coronagraph data, SOHO Extreme Ultraviolet Imaging Telescope data, and Ulysses plasma data.

Sittler, Edward C., Jr.↗

MODIS Thermal Emissive Bands Calibration Improvements for Collection 7

The MODIS thermal emissive bands (TEB) radiometric calibration uses a quadratic function for the instrument response, and the calibration coefficients look-up tables (LUTs) are updated using the response of an on-board blackbody (BB). After more than 21 and 19 years on-orbit, the TEB performances for Terra and Aqua MODIS have been generally stable. However, contamination from electronic crosstalk, a known issue since prelaunch, has affected the L1B image quality and measurement accuracy. In addition to the photovoltaic (PV) longwave infrared (LWIR) bands crosstalk correction included in Terra MODIS Collection 6.1 (C6.1), a crosstalk correction for select detectors in the Terra and Aqua mid-wave infrared (MWIR) and Aqua PV LWIR bands are applied in C7. The mission-long crosstalk coefficients for the selected detectors are derived and populated in the form of LUTs. The crosstalk correction is applied to both on-orbit calibration and the algorithm used to generate Earth-view L1B products. Among these detectors, the Aqua MODIS band 24 detector 1 crosstalk has the largest impact on image quality, with striping observed over cold scenes for both Terra and Aqua MODIS. The images of C7 L1B and C6.1 are compared to assess the impact of the correction. Additional assessments using Earthview measurements and inter-comparison also revealed the need for improvement of calibration stability and consistence for select bands. Additional improvements for long-term stability and mirror side consistence were developed using quasideep convective clouds (qDCC), Dome-C, ocean, desert, and inter-comparison with other instruments.

MODIS↗

Magnetic Properties and Electronic Structure of Ni/C Multilayer Films

The magnetic properties of Ni/C multilayers were investigated using vibrating sample magnetometer and ferromagnetic resonance (FMR). Spin wave resonances were seen in FMR and the spin wave was found to be sustained through whole layers. The interlayer coupling constant was small pointing out a weak exchange coupling between Ni films through C spacers. The FMR linewidth, in parallel geometry, of the uniform mode decreases with the increase in Ni thickness from 30 to 300 Å which can be understood by considering interfacial effects. The magnetization decreases with decreasing Ni thickness due to the structural imperfections associated with the presence of Ni{sub 1−x}C{sub x} alloys at the interface. Density functional theory (DFT) has been performed to shed light on the decrease in magnetic moment at the interfaces.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Stability of superthermal strahl electrons in the solar wind

We present a kinetic stability analysis of the solar wind electron distribution function consisting of the Maxwellian core and the magnetic-field aligned strahl, a superthermal electron beam propagating away from the sun. We use an electron strahl distribution function obtained as a solution of a weakly collisional drift-kinetic equation, representative of a strahl affected by Coulomb collisions but unadulterated by possible broadening from turbulence. This distribution function is essentially non-Maxwellian and varies with the heliospheric distance. The stability analysis is performed with the Vlasov–Maxwell linear solver leopard. We find that depending on the heliospheric distance, the core-strahl electron distribution becomes unstable with respect to sunward-propagating kinetic-Alfvén, magnetosonic, and whistler modes, in a broad range of propagation angles. The wavenumbers of the unstable modes are close to the ion inertial scales, and the radial distances at which the instabilities first appear are on the order of 1 au. However, we have not detected any instabilities driven by resonant wave interactions with the superthermal strahl electrons. Instead, the observed instabilities are triggered by a relative drift between the electron and ion cores necessary to maintain zero electric current in the solar wind frame (ion frame). Contrary to strahl distributions modelled by shifted Maxwellians, the electron strahl obtained as a solution of the kinetic equation is stable. Our results are consistent with the previous studies based on a more restricted solution for the electron strahl.

79 ASTRONOMY AND ASTROPHYSICS↗

Spatiotemporal analysis of a final-state shape resonance in interferometric photoemission from Cu(111) surfaces

Photoemission from solid targets includes the excitation and motion of electrons inside the substrate, followed by their propagation in vacuum and detection. It thus depends on the electronic band structure of the solid in the two distinct spectral domains of bound initial and continuum final states. While the imprint of the static (initial-state) valence electronic structure of solids on photoemission spectra is routinely examined in standard photoemission spectroscopy in the energy domain, state-of-the-art time-resolved photoelectron spectroscopy allows, in addition, the scrutiny of photoelectron propagation in the electronic continuum. Within a quantum-mechanical model for attosecond time-resolved interferometric photoelectron emission from solids, we calculated photoemission spectra as a function of the delay between the exciting primary attosecond pulse train and assisting infrared (IR) laser pulse. Accounting for final-state interactions of the photoelectron with the IR laser electric field and the periodic substrate, our numerical results for interferometric photoemission from the 3d-valence band of Cu(111) surfaces show a striking resonantly enhanced sideband yield at photoelectron kinetic energies near 24 eV, in conjunction with a pronounced increase of the photoelectron wave-function amplitude inside the solid on a length scale of a few nanometers. In this work, this resonant shift of final-state photoelectron-probability density towards the bulk can be interpreted as an increase in the photoelectron propagation time in the solid and is commensurate with the resonantly enhanced spectral sideband-phase shifts observed in recent two-pathway two-photon interference spectra by Kasmi et al.

74 ATOMIC AND MOLECULAR PHYSICS↗

Charge-Lattice Coupling in Hole-Doped LuFe 2 O 4 + δ : The Origin of Second-Order Modulation

Understanding singularities in ordered structures, such as dislocations in lattice modulation and solitons in charge ordering, offers great opportunities to disentangle the interactions between the electronic degrees of freedom and the lattice. Specifically, a modulated structure has traditionally been expressed in the form of a discrete Fourier series with a constant phase and amplitude for each component. We report atomic scale observation and analysis of a new modulation wave in hole-doped ${\mathrm{LuFe}}_{2}{\mathrm{O}}_{4+{\delta}}$ that requires significant modifications to the conventional modeling of ordered structures. This new modulation with an unusual quasiperiodic singularity can be accurately described only by introducing a well-defined secondary modulation vector in both the phase and amplitude parameter spaces. Correlated with density-functional-theory (DFT) calculations, our results reveal that those singularities originate from the discontinuity of lattice displacement induced by interstitial oxygen in the system. The approach of our work is applicable to a wide range of ordered systems, advancing our understanding of the nature of singularity and modulation.

36 MATERIALS SCIENCE↗

Liquid-like spin dynamics in a hybrid Heisenberg-Ising antiferromagnet

Two-dimensional (2D) materials and their heterostructures enable unconventional electronic properties and functionalities not accessible in their bulk counterparts. This approach is now being extended to magnetic materials to engineer their spin structures and magnetic fields produced by them. However, spin dynamics of 2D magnetic heterostructures remain largely unexplored. Here, we demonstrate that heterointerfacing Heisenberg square-lattice antiferromagnet (AF) Sr 2 IrO 4 with its bilayer variant Ising AF Sr 3 Ir 2 O 7 in a superlattice leads to liquid-like spin dynamics in the former, characterized by slow recovery of the AF order after its transient suppression by an optical pump, and complete absence of spin waves except in an immediate vicinity of the ordering wavevector. Instead, the spin excitation spectra are dominated by isotropic continua, which in previous works have been interpreted as fractional spin excitations, or spinons, that extends to unprecedentedly low energies. Thus, our results provide a pathway to frustrated magnetism in square lattices by heterointerfacing two distinct types of AFs.

RIXS↗

Impaired photosynthesis and increased leaf construction costs may induce floral stress during episodes of global warming over macroevolutionary timescales

Global warming events have coincided with turnover of plant species at intervals in Earth history. As mean global temperatures rise, the number, frequency and duration of heat-waves will increase. Ginkgo biloba was grown under controlled climatic conditions at two different day/night temperature regimes (25/20 °C and 35/30 °C) to investigate the impact of heat stress. Photosynthetic CO 2 -uptake and electron transport were reduced at the higher temperature, while rates of respiration were greater; suggesting that the carbon balance of the leaves was adversely affected. Stomatal conductance and the potential for evaporative cooling of the leaves was reduced at the higher temperature. Furthermore, the capacity of the leaves to dissipate excess energy was also reduced at 35/30 °C, indicating that photo-protective mechanisms were no longer functioning effectively. Leaf economics were adversely affected by heat stress, exhibiting an increase in leaf mass per area and leaf construction costs. This may be consistent with the selective pressures experienced by fossil Ginkgoales during intervals of global warming such as the Triassic - Jurassic boundary or Early Eocene Climatic Optimum. The physiological and morphological responses of the $G$. biloba leaves were closely interrelated; these relationships may be used to infer the leaf economics and photosynthetic/stress physiology of fossil plants.

59 BASIC BIOLOGICAL SCIENCES↗

Ultrabroadband two-dimensional electronic spectroscopy in the pump–probe geometry using conventional optics

We report ultrabroadband two-dimensional electronic spectroscopy (2D ES) measurements obtained in the pump–probe geometry using conventional optics. A phase-stabilized Michelson interferometer provides the pump-pulse delay interval,τ 1 , necessary to obtain the excitation-frequency dimension. Spectral resolution of the probe beam provides the detection-frequency dimension,ω 3 . The interferometer incorporates active phase stabilization via a piezo stage and feedback from interference of a continuous-wave reference laser detected in quadrature. To demonstrate the method, we measured a well-characterized laser dye sample and obtained the known peak structure. The vibronic peaks are modulated as a function of the waiting time,τ 2 , by vibrational wave packets. The interferometer simplifies ultrabroadband 2D ES measurements and analysis.

Optics↗

Proton-radiation damage in Gunn oscillators

The irradiation effects of 22 MeV protons on the electrical characteristics of GaAs continuous-wave Gunn oscillators was studied. The radio frequency power output was reduced by 3 decibels at proton fluences in the neighborhood of 1.5 x 10 to the 12th power protons/sq cm. Conductance measurements indicate that the carrier removal rate at high electric fields remained roughly 40 percent less than at low fields. Diode efficiencies of two device groups were found to be monotonically descreasing functions of fluence. Frequency modulation noise was generally unaffected by radiation, but the magnitude of the noise in the noise power spectrum increased significantly. These effects are partially accounted for, in a qualitative fashion, by a model of electron traps having field-dependent net-carrier capture rates and various response times.

Johnson, J. W.↗

Electron Energy Partition across Interplanetary Shocks. I. Methodology and Data Product

Analyses of 15,314 electron velocity distribution functions (VDFs) within ±2 hr of 52 interplanetary (IP) shocks observed by the Wind spacecraft near 1 au are introduced. The electron VDFs are fit to the sum of three model functions for the cold dense core, hot tenuous halo, and field-aligned beam/strahl component. The best results were found by modeling the core as either a bi-kappa or a symmetric (or asymmetric) bi-self-similar VDF, while both the halo and beam/strahl components were best fit to bi-kappa VDF. This is the first statistical study to show that the core electron distribution is better fit to a self-similar VDF than a bi-Maxwellian under all conditions. The self-similar distribution deviation from a Maxwellian is a measure of inelasticity in particle scattering from waves and/or turbulence. The ranges of values defined by the lower and upper quartiles for the kappa exponents are κ ec ~ 5.40–10.2 for the core, κ eh ~ 3.58–5.34 for the halo, and κ eb ~ 3.40–5.16 for the beam/strahl. The lower-to-upper quartile range of symmetric bi-self-similar core exponents is s ec ~ 2.00–2.04, and those of asymmetric bi-self-similar core exponents are p ec ~ 2.20–4.00 for the parallel exponent and q ec ~ 2.00–2.46 for the perpendicular exponent. The nuanced details of the fit procedure and description of resulting data product are also presented. The statistics and detailed analysis of the results are presented in Paper II and Paper III of this three-part study.

79 ASTRONOMY AND ASTROPHYSICS↗