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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.

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At least 775 records · Page 43
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Monte Carlo Explicitly Correlated Second-Order Many-Body Green’s Function Calculations of Semiconductor Band Gaps

A systematically converging series of ab initio, post-density-functional, size-consistent, electron-correlated approximations is desired for predictive computing of felectronic band structures of insulating, semiconducting, and metallic solids. A series that meets all of these desiderata (except the applicability to metals) is ab initio many-body Green's function theory based on Gaussian-type-orbital (GTO) basis sets. Here, its leading-order approximation, the second-order Green's function (GF2) method in the diagonal and frequency-independent approximations with the aug-cc-pVDZ basis set, is applied to the fundamental band gaps of three semiconductors (diamond, silicon, and silicon carbide in the zincblende structure) using cluster models. Corrections are made to the basis-set-incompleteness errors by the explicit-correlation (F12) ansatz (GF2-F12) for the valence band edges. The crystals are modeled as surface-passivated clusters of increasing sizes, whose wave functions are expanded by up to 2709 GTO basis functions. Immense computational costs of these calculations are overcome by the highly scalable stochastic algorithm of the Monte Carlo GF2-F12 method, whose operation cost per state increases only as a cubic power of system size, which has a tiny memory footprint and easily achieves near-perfect parallel efficiency on thousands of CPUs or on hundreds of GPUs. The correlated, F12-corrected highest-occupied and lowest-unoccupied molecular-orbital energy (HOMO-LUMO) gap is 5.78 ± 0.07 eV for C 87 H 76 as compared with the experimental value of the fundamental (indirect) band gap of bulk diamond at 5.48 eV. The correlated, F12-corrected HOMO-LUMO gaps for Si 75 H 76 and Si 32 C 43 H 76 are 2.56 ± 0.15 eV and 3.50 ± 0.12 eV, respectively, which are expected to decrease further with increasing cluster sizes. As a result, the experimental fundamental (indirect) band gaps of bulk silicon and silicon carbide are 1.17 eV and 2.42 eV, respectively.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Magnon damping and mode softening in quantum double-exchange ferromagnets

We present a comprehensive analysis of the magnetic excitations and electronic properties of fully quantum double-exchange ferromagnets, i.e. systems where ferromagnetic (FM) ordering emerges from the competition between spin, charge, and orbital degrees of freedom, but without the canonical approximation of using classical localized spins. Specifically, we investigate spin excitations within the Kondo lattice-like model, as well as a two-orbital Hubbard Hamiltonian in proximity to the orbital-selective Mott phase. Computational analysis of the magnon dispersion, damping, and spectral weight within these models reveals unexpected phenomena, such as magnon mode softening and the anomalous decoherence of magnetic excitations as observed in earlier experimental efforts, but explained here without the use of the phononic degrees of freedom. We show that these effects are intrinsically linked to incoherent spectral features near the Fermi level, which arise due to the quantum nature of the local (on-site) triplets. This incoherent spectrum leads to a Stoner-like continuum on which spin excitations scatter, governing magnon lifetime and strongly influencing the dynamical spin structure factor. Our study explores the transition from coherent to incoherent magnon spectra by varying the electron density. Furthermore, we demonstrate that the magnitude of the localized spin mitigates decoherence by suppressing the incoherent spectral contributions near the Fermi level. We also discuss the effective J 1 –J 2 spin Hamiltonian, which can accurately describe the large doping region characterized by the magnon-mode softening. Finally, we show that this behavior is also present in multiorbital models with partially filled orbitals, namely, in systems without localized spin moments, provided that the model is in a strong coupling regime. Our results potentially have far-reaching implications for understanding FM ordering in various multi-band systems. These findings establish a previously unknown direct connection between the electronic correlations of those materials and spin excitations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1992

Cosmic-ray exposure history of ordinary chondrites

The exposure age histograms for H-, L-, and LL-chondrites are discussed. None of these histograms is consistent with a continuous delivery of asteroidal material to the earth, as the observed T(e) histograms clearly disagree with expected exponential distributions for a variety of orbital lifetimes. It is concluded that T(e) histograms are dominated by stochastic events and that the continuous supply of asteroidal material can account only for a minor background of the T(e) histograms. An attempt is made to identify major collisional levels among the major classes of ordinary chondrites in order to estimate the frequency of stochastic events. Orbital maturity in the inner solar system is documented by the p.m./total fall ratio among observed meteorite falls. All chondrite classes exhibit a uniform ratio of 2/3 except type H5 chondrites, which reveal a 0.5 or lower p.m./total fall ratio. This shift in the time of fall statistics suggests a strongly evolved orbit for the H5 parent at the time of collision about 7 Ma ago.

Marti, K.↗
NASA NTRS1982

Electromagnetic deep-probing (100-1000 KMS) of the Earth's interior from artificial satellites: Constraints on the regional emplacement of crustal resources

The two stages of analysis of MAGSAT magnetic data which are designed to evaluate electromagnetic induction effects are described. The first stage consists of comparison of data from contiguous orbit passes over large scale geologic boundaries, such as ocean-land interfaces, at several levels of magnetic disturbance. The purpose of these comparisons is to separate induction effects from effects of lithospheric magnetization. The procdure for reducing the data includes: (1) identifying and subtracting quiet time effects; (2) modelling and subtracting first order ring current effects; and (3) projecting an orbit track onto a map as a nearly straight line so it can serve as an axis on which to plot the corresponding orbit pass data in the context of geography. The second stage consists of comparison of MAGSAT data with standard hourly observatory data. The purpose is to constrain the time evolution of ionospheric and magnetospheric current systems. Qualitative features of the ground based dataset are discussed. Methods for reducing the ground based data are described.

Hermance, J. F.↗
NASA NTRS2012

Mars Reconnaissance Orbiter Navigation Strategy for Mars Science Laboratory Entry, Descent and Landing Telecommunication Relay Support

The Mars Reconnaissance Orbiter (MRO) is an orbiting asset that performs remote sensing observations in order to characterize the surface, subsurface and atmosphere of Mars. To support upcoming NASA Mars Exploration Program Office objectives, MRO will be used as a relay communication link for the Mars Science Laboratory (MSL) mission during the MSL Entry, Descent and Landing sequence. To do so, MRO Navigation must synchronize the MRO Primary Science Orbit (PSO) with a set of target conditions requested by the MSL Navigation Team; this may be accomplished via propulsive maneuvers. This paper describes the MRO Navigation strategy for and operational performance of MSL EDL relay telecommunication support.

Mars Reconnaissance Orbiter (MRO)↗
NASA NTRS1986

On the uniqueness of the constrained space orbital variation (CSOV) technique

Several CSOV analyses are performed for the 1Sigma(+) state of NiCO, and it is shown that the importance of the CO sigma donation, Ni pi back donation, and interunit polarizations are virtually independent of the order of the CSOV steps, provided that the open-shell 3d sigma and 4s Ni orbitals are orthogonalized to the CO. This order of orthogonalization is consistent with the polarization of the Ni observed in the unconstrained SCF wavefunction. If instead the CO is orthogonalized to the open-shell Ni orbitals, the frozen orbital repulsion and entire CSOV analysis becomes unphysical. A comparison of the SCF and CAS SCF descriptions for the NiCO 1Sigma(+) state shows the importance of the s to d promotion and sd hybridization in reducing the repulsion and increasing the Ni to CO pi bonding. For LiF, CSOV analyses starting from both the neutral and ionic asymptotes show the bonding to be predominantly Li(+) - F(-). These examples show the uniqueness of the CSOV decomposition.

Bauschlicher, C. W., Jr.↗
NASA NTRS1986

Orbit determination study results for the Venus Radar Mapper orbiter

The Venus Radar Mapper (VRM), to be launched by the U.S. in July 1988 is described and Doppler-only and Doppler plus N-Delta-VLBI data analyses are contrasted in order to evaluate the importance of VLBI data to VRM orbit determination (OD). VRM OD study results are summarized by showing the accuracy of various orbital parameters for ten cases selected over a 243-day primary mission. It is concluded that VLBI data were responsible for improving the knowledge of the longitude of the ascending node with respect to the plane of the sky by a factor of 5 to 10 throughout (excluding superior conjunction) this primary mission. It is noted that there is a certain sensitivity to where along the orbit the VLBI data are acquired.

Esposito, P. B.↗
NASA NTRS2007

Effects of RAM Exposure on a Low Earth Orbit BroadBand Radiometer (BBR): CERES Experience and Implications for EarthCARE

In order to best detect real changes in the Earth's climate system it is estimated that space based instrumentation measuring the global Earth Radiation Budget (ERB) must remain calibrated with a stability of 0.3% per decade. This level of stability is beyond the specified accuracy of existing ERB programs such as the Clouds and the Earth's Radiant Energy System (CERES, using three broadband radiometric scanning channels: the shortwave (SW 0.3 - 5?m), total (0.3 - >100 micron), and window (8 - 12 micron)). When in low earth orbit, it has been shown that optical response to blue-UV radiance can be reduced significantly (> 3%) due to UV hardened contaminants deposited on the surface of the optics. Evidence suggests that exposure of telescope optics to the forward looking ram direction is the primary cause of this contamination build up. With typical onboard calibration lamps emitting very low energy in the blue-UV region, this darkening is not directly measurable using standard internal calibration techniques. This paper describes a study using a model of ram exposure induced contaminant deposition and darkening, in conjunction standard established in-flight vicarious and internal calibration techniques to derive the spectral shape of the darkening to which a broadband instrument is subjected. The results of the model when applied to the CERES instruments are shown. These findings are of great importance to the EarthCARE project, whose BBR uses one broadband telescope permanently looking forward at 45 degrees, with continual exposure to the ram direction. Specific attention may therefore be needed in the design of BBR optics and on-board calibration in order to prevent or compensate for the spectral darkening seen in the CERES project.

Matthews, Grant↗
DOE OSTI2020

Synergistic Use of Pyridine and Selenophene in a Diketopyrrolopyrrole‐Based Conjugated Polymer Enhances the Electron Mobility in Organic Transistors

Abstract To achieve semiconducting materials with high electron mobility in organic field‐effect transistors (OFETs), low‐lying energy levels (the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO)) and favorable molecular packing and ordering are two crucial factors. Here, it is reported that the incorporation of pyridine and selenophene into the backbone of a diketopyrrolopyrrole (DPP)‐based copolymer produces a high‐electron‐mobility semiconductor, PDPPy‐Se. Compared with analogous polymers based on other DPP derivatives and selenophene, PDPPy‐Se features a lower LUMO that can decrease the electron transfer barrier for more effective electron injection, and simultaneously a lower HOMO that, however, can increase the hole transfer barrier to suppress the hole injection. Combined with thermal annealing at 240 °C for thin film morphology optimization to achieve large‐scale crystallite domains with tight molecular packing for effective charge transport along the conducting channel, OFET devices fabricated with PDPPy‐Se exhibit an n‐type‐dominant performance with an electron mobility (μ e ) as high as 2.22 cm 2 V −1 s −1 and a hole/electron mobility ratio (μ h /μ e ) of 0.26. Overall, this study demonstrates a simple yet effective approach to boost the electron mobility in organic transistors by synergistic use of pyridine and selenophene in the backbone of a DPP‐based copolymer.

Liu, Qian↗
DOE OSTI2020

High‐Performance Fluorinated Fused‐Ring Electron Acceptor with 3D Stacking and Exciton/Charge Transport

Abstract A new fluorinated electron acceptor (FINIC) based on 6,6,12,12‐tetrakis(3‐fluoro‐4‐hexylphenyl)‐indacenobis(dithieno[3,2‐ b ;2 ′ ,3 ′ ‐ d ]thiophene) as the electron‐donating central core and 5,6‐difluoro‐3‐(1,1‐dicyanomethylene)‐1‐indanone as the electron‐deficient end groups is rationally designed and synthesized. FINIC shows similar absorption profile in dilute solution to the nonfluorinated analogue INIC. However, compared with INIC, FINIC film shows red‐shifted absorption, down‐shifted frontier molecular orbital energy levels, enhanced crystallinity, and more ordered molecular packing. Single‐crystal structure data show that FINIC molecules pack into closer 3D “network” motif through H‐bonding and π–π interaction, while INIC molecules pack into incompact “honeycomb” motif through only π–π stacking. Theoretical calculations reveal that FINIC has stronger electronic coupling and more molecular interactions than INIC. FINIC has higher electron mobilities in both horizontal and vertical directions than INIC. Moreover, FINIC and INIC support efficient 3D exciton transport. PBD‐SF/FINIC blend has a larger driving force for exciton splitting, more efficient charge transfer and photoinduced charge generation. Finally, the organic solar cells based on PBD‐SF/FINIC blend yield power conversion efficiency of 14.0%, far exceeding that of the PBD‐SF/INIC‐based devices (5.1%).

Dai, Shuixing↗
DOE OSTI2020

N 5 -Scaling Excited-State-Specific Perturbation Theory

In this paper, we show that by working in a basis similar to that of the natural transition orbitals and using a modified zeroth-order Hamiltonian, the cost of a recently introduced perturbative correction to excited-state mean field theory can be reduced from seventh to fifth order in the system size. The (occupied) 2 (virtual) 3 asymptotic scaling matches that of ground-state second-order Møller-Plesset theory but with a significantly higher prefactor because the bottleneck is iterative: it appears in the Krylov-subspace-based solution of the linear equation that yields the first-order wave function. Here, we discuss the details of the modified zeroth-order Hamiltonian we use to reduce the cost and the automatic code generation process we used to derive and verify the cost scaling of the different terms. Overall, we find that our modifications have little impact on the method's accuracy, which remains competitive with singles and doubles equation-of-motion coupled cluster.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Photoluminescence of a Uranium(IV) Alkoxide Complex

In this report, we describe the photoluminescence of a homoleptic uranium(IV) alkoxide complex. Excitation of [Li(THF)] 2 [U IV (O t Bu) 6 ] leads to the first example of photoluminescence from a well-defined actinide complex originating from an f–f excitation, supported by second order multiconfigurational electronic structure calculations including spin–orbit coupling. These calculations show strong spin–orbit coupling between the excited triplet and singlet states for the 5f-orbital manifold, which leads to a long-lived excited state lifetime of 0.85 s at low temperature. The photophysical properties of homoleptic uranium(V) and uranium(VI) tertbutoxide complexes are also presented; we find that oxidation of the uranium(IV) alkoxide results in quenching of luminescence in [Li(THF)][U V (O t Bu) 6 ] and [U VI (O t Bu) 6 ]. This is attributed to competing ligand to metal charge transfer absorption processes shifted to lower energy upon oxidation of the actinide center, which mask the relevant f–f transitions in the visible region of the electronic absorption spectrum.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Visualizing symmetry-breaking electronic orders in epitaxial Kagome magnet FeSn films

Abstract Kagome lattice hosts a plethora of quantum states arising from the interplay of topology, spin-orbit coupling, and electron correlations. Here, we report symmetry-breaking electronic orders tunable by an applied magnetic field in a model Kagome magnet FeSn consisting of alternating stacks of two-dimensional Fe 3 Sn Kagome and Sn 2 honeycomb layers. On the Fe 3 Sn layer terminated FeSn thin films epitaxially grown on SrTiO 3 (111) substrates, we observe trimerization of the Kagome lattice using scanning tunneling microscopy/spectroscopy, breaking its six-fold rotational symmetry while preserving the translational symmetry. Such a trimerized Kagome lattice shows an energy-dependent contrast reversal in dI/dV maps, which is significantly enhanced by bound states induced by Sn vacancy defects. This trimerized Kagome lattice also exhibits stripe modulations that are energy-dependent and tunable by an applied in-plane magnetic field, indicating symmetry-breaking nematicity from the entangled magnetic and charge degrees of freedom in antiferromagnet FeSn.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Finite-temperature many-body perturbation theory in the grand canonical ensemble

A finite-temperature many-body perturbation theory is presented, which expands in power series the electronic grand potential, chemical potential, internal energy, and entropy on an equal footing. Sum-over-states and sum-over-orbitals analytical formulas for the second-order perturbation corrections to these thermodynamic properties are obtained in a time-independent, nondiagrammatic, algebraic derivation, relying on the sum rules of the Hirschfelder–Certain degenerate perturbation energies in a degenerate subspace as well as nine algebraic identities for the zeroth-order thermal averages of one- through four-indexed quantities and products thereof. Lastly, they reproduce numerically exactly the benchmark data obtained as the numerical derivatives of the thermal-full-configuration-interaction results for a wide range of temperatures.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Electron Configurations and Basic Chemical Bonding

The goal of this lecture is to cover the basics of atomic electrons: Definitions of shells, subshells, and orbitals; Max number of electrons per subshell; Order of filling shells; The Periodic Table and electron configuration; and Covalent and Ionic Bonding.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1973

Lunar baselines and libration from differential VLBI observations of ALSEPs

Differential very-long-baseline interferometric observations of signals from Apollo Lunar Surface Experiment Package telemetry transmitters will yield the relative projected positions of the transmitters with uncertainty of only 1-3 m, set mainly by uncertainty of the lunar ephemeris. Noise and systematic instrumental errors which in the past affected similar observations have been reduced to the equivalent of a few centimeters on the lunar surface by the development of a new type of differential receiver. Continued observations should yield a determination of the motion of the moon about its center of mass with uncertainty less than 1 sec of selenocentric arc. Improvements (by other means) in our knowledge of the moon's orbital motion would allow a further order-of-magnitude refinement in the libration and relative position results obtainable by differential VLBI.

Counselman, C. C., III↗
NASA NTRS1977

Orbital changes of the gaseous ring around Be stars

In order to understand the seemingly erratic V/R variations and radial velocity curves of emission edges and central absorption of some Be stars, we have advanced, for the changes of structure of the gaseous ring around these stars, a theory that is based on the interaction between the existing ring and the newly ejected matter from the star. It shows that the structural change of the ring is completely controlled by the angular-momentum input factor and the dissipation factor. In light of this understanding, we have gone on to interpret the observed results of Beta-1 Mon and Pi Aqr.

Huang, S.-S.↗