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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 667 records · Page 37
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Emergent phenomena at oxide interfaces studied with standing-wave photoelectron spectroscopy

Emergent phenomena at complex-oxide interfaces have become a vibrant field of study in the past two decades due to the rich physics and a wide range of possibilities for creating new states of matter and novel functionalities for potential devices. The electronic-structural characterization of such phenomena presents a unique challenge due to the lack of direct yet nondestructive techniques for probing buried layers and interfaces with the required Ångstrom-level resolution, as well as element and orbital specificity. In this Review, we survey several recent studies wherein soft x-ray standing-wave photoelectron spectroscopy—a relatively newly developed technique—is used to investigate buried oxide interfaces exhibiting emergent phenomena such as metal-insulator transition, interfacial ferromagnetism, and two-dimensional electron gas. The advantages, challenges, and future applications of this methodology are also discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Connectivity-Dependent Exciton–Phonon Coupling in Cesium Bismuth Halide Quantum Dots

Metal halide octahedra form the fundamental functional building blocks of metal halide perovskites, dictating their structures, optical properties, electronic structures, and dynamics. Here, in this study, we show that the connectivity of bismuth halide octahedra in Cs 3 Bi 2 Br 9 and Cs 3 Bi 2 I 9 quantum dots (QDs) changes with different halide elements. We use first-principles calculations to reveal the key role of the connectivity of bismuth halide octahedra on the wave function symmetry, Huang-Rhys factor, and exciton-phonon interaction strength. Following QD synthesis via a ligand-mediated transport method, the effect of connectivity is verified with transient absorption spectroscopy, where we contrast Cs 3 Bi 2 Br 9 and Cs 3 Bi 2 I 9 QD exciton dynamics. In photoexcited Cs 3 Bi 2 I 9 QDs, phonons related to the vibrational motions of face-sharing [BiI 6 ] 3- bioctahedra couple strongly to the electronic state and drive rapid carrier relaxation. Equivalent signals are not observed for photoexcited Cs 3 Bi 2 Br 9 QDs, implying a lack of phonon involvement in band-edge absorption and subsequent exciton relaxation. Our findings suggest that structural engineering can effectively tune the exciton-phonon coupling and therefore influence exciton relaxation and recombination in perovskite nanomaterials.

TDDFT↗
DOE OSTI2020

Electron beam injection from a hollow cathode plasma into a downstream reactive environment: Characterization of secondary plasma production and Si 3 N 4 and Si etching

A material etching system was developed by combining beam electron injection from a direct current (DC) hollow-cathode (HC) electron source with the downstream reactive environment of a remote CF 4 /O 2 low temperature plasma. The energy of the injected beam electrons is controlled using an acceleration electrode biased positively relative to the HC Argon discharge. For an acceleration voltage greater than the ionization potential of Ar, the extracted primary electrons can produce a secondary plasma in the process chamber. We characterized the properties of the secondary plasma by performing Langmuir probe measurements of the electron energy probability function (EEPF) 2.5 cm below the extraction ring. The data indicate the existence of two major groups of electrons, including electrons with a primary beam electron energy which varies as the acceleration voltage is varied, along with low energy electrons produced by ionization of the Ar gas atoms in the process chamber by the injected beam electrons. When combining the HC Ar beam electron with a remote CF 4 /O 2 electron cyclotron wave resonance (ECWR) plasma, the EEPF of both the low energy plasma electron and beam electron components decreases. Additionally, we studied surface etching of Si3N4 and poly-crystalline Si (poly-Si) thin films as a function of process parameters, including the acceleration voltage (0-70 V), discharge current of the HC discharge (1-2 A), pressure (2- 100 mTorr), source to substrate distance (2.5 to 5 cm), and feed gas composition (with or without CF 4 /O 2 ). The direction of the incident beam electrons was perpendicular to the surface. Si 3 N 4 and poly-crystalline silicon etching are seen and indicate an electronneutral synergy effect. No/little remote plasma spontaneous etching was observed for the conditions used in this study, and the etching is confined to the substrate area irradiated by the injected beam electrons. The electron etched Si 3 N 4 surface etching rate profile distribution is confined within a ~30 mm diameter circle, which is slightly broader than the area for which poly-Si etching is seen, and coincides closely with the spatial profile of beam electrons as determined by the Langmuir probe measurements. The magnitude of poly-Si etching rate is by a factor of two times smaller than the Si 3 N 4 etching rate. In this paper, we discuss possible explanations of the data and the role of surface charging.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2018

Ultrafast manipulation of mirror domain walls in a charge density wave

Domain walls (DWs) are singularities in an ordered medium that often host exotic phenomena such as charge ordering, insulator-metal transition, or superconductivity. The ability to locally write and erase DWs is highly desirable, as it allows one to design material functionality by patterning DWs in specific configurations. We demonstrate such capability at room temperature in a charge density wave (CDW), a macroscopic condensate of electrons and phonons, in ultrathin 1T-TaS 2 . A single femtosecond light pulse is shown to locally inject or remove mirror DWs in the CDW condensate, with probabilities tunable by pulse energy and temperature. Using time-resolved electron diffraction, we are able to simultaneously track anti-synchronized CDW amplitude oscillations from both the lattice and the condensate, where photoinjected DWs lead to a red-shifted frequency. Our demonstration of reversible DW manipulation may pave new ways for engineering correlated material systems with light.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Efficient solutions of fermionic systems using artificial neural networks

In this study, we explore the similarities and differences between variational Monte Carlo techniques that employ conventional and artificial neural network representations of the ground-state wave function for fermionic systems. Our primary focus is on shallow neural network architectures, specifically the restricted Boltzmann machine, and we examine unsupervised learning algorithms that are appropriate for modeling complex many-body correlations. We assess the advantages and drawbacks of conventional and neural network wave functions by applying them to a range of circular quantum dot systems. Our findings, which include results for systems containing up to 90 electrons, emphasize the efficient implementation of these methods on both homogeneous and heterogeneous high-performance computing facilities.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1986

Practical method for highly accurate large-scale surface calculations

An accurate and efficient film linearized muffin-tin orbital (FLMTO) technique for surface electronic-structure calculations is presented which uses only 60-70 basis functions, as opposed to the 300 functions used in the linear augmented plane-wave method. Calculations for three different (3d and 4d) transition-metal films resulted in high quality results for five-layer slabs of Cu(001), Fe(001), and Ru(001), in addition to good results for the work functions and projected density of states. By retaining the LMTO small basis size, computer time and memory are reduced, making practical the study of systems with a larger number of atoms in the two-dimensional unit cell.

Fernando, G. W.↗
NASA NTRS1982

Oscillator strengths and collision strengths for some ions of oxygen and sulphur

Collision strengths for electron impact excitation of the O II, O III, S II and S III for some transitions in the ultraviolet of the type ns(sup 2) np(sup q) yields ns np(sup q +1), ns(sup 2) np(sup q) yields ns(sup 2) np(sup q-1) (n+1)s and 3s2 3p(sup q) yields 352 3p(sup q -1) 3d are calculated in a close coupling approximation for an energy rate up to one million K. Configuration interaction target wave functions which give oscillator strengths accurate to 10% for O II and O III, and 20-30% for S II and S III, are used in the expansion. Accurate knowledge of the electron impact excitation cross sections is particularly significant for a proper interpretation of the combined ultraviolet observations of the Voyager UVS and IUE results on properties of the Io plasma torus.

Ho, Y. K.↗
NASA NTRS1994

Flow properties of the solar wind obtained from white light data and a two-fluid model

The flow properties of the solar wind from 1 R(sub s) to 1 AU were obtained using a two fluid model constrained by density and scale height temperatures derived from white light observations, as well as knowledge of the electron temperature in coronal holes. The observations were obtained with the white light coronographs on SPARTAN 201-1 and at Mauna Loa (Hawaii), in a north polar coronal hole from 1.16 to 5.5 R(sub s) on 11 Apr. 1993. By specifying the density, temperature, Alfven wave velocity amplitude and heating function at the coronal base, it was found that the model parameters fit well the constraints of the empirical density profiles and temperatures. The optimal range of the input parameters was found to yield a higher proton temperature than electron temperature in the inner corona. The results indicate that no preferential heating of the protons at larger distances is needed to produce higher proton than electron temperatures at 1 AU, as observed in the high speed solar wind.

Habbal, Shadia Rifai↗
DOE OSTI2024

Disentangling the physics of the attractive Hubbard model as a fully interacting model of fermions via the accessible and symmetry-resolved entanglement entropies

The complicated ways in which electrons interact in many-body systems such as molecules and materials have long been viewed through the lens of local electron correlation and associated correlation functions. However, quantum information science has demonstrated that more global diagnostics of quantum states like the entanglement entropy can provide a complementary and clarifying lens on electronic behavior. One particularly useful measure that can be used to distinguish between quantum and classical sources of entanglement is the accessible entanglement, the entanglement available as a quantum resource for systems subject to conservation laws, such as fixed particle number, due to superselection rules. In this work, we introduce an algorithm and demonstrate how to compute accessible and symmetry-resolved entanglements for interacting fermion systems. This is accomplished by combining an incremental version of the swap algorithm with a recursive auxiliary field quantum Monte Carlo algorithm recently developed by the authors. We apply these tools to study the pairing and charge density waves exhibited in the paradigmatic attractive Hubbard model via entanglement. We find that the particle and spin symmetry-resolved entanglements and their related full probability distribution functions show very clear—and unique—signatures of the underlying electronic behavior even when those features are less pronounced in conventional correlation functions. Altogether, this work provides a systematic means of characterizing the entanglement within quantum systems that can grant a deeper understanding of the complicated electronic behavior that underlies quantum phase transitions and crossovers in many-body systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

RF antenna helicity dependent particle heating in a helicon source

Experiments have demonstrated that ion phenomena, such as the lower hybrid resonance, play an important role in helicon source operation. Damping of the slow branch of the bounded whistler wave at the edge of a helicon source (i.e. the Trivelpiece-Gould mode) has been correlated with the creation of energetic electrons, heating of ions at the plasma edge, and anisotropic ion heating. Here we present ion velocity distribution function measurements, electron density and temperature measurements, and magnetic fluctuation measurements on both sides of an m = |1| helical antenna in a helicon source as a function of the driving frequency, magnetic field strength, and magnetic field orientation relative to the antenna helicity. Significant electron and ion heating (up to two times larger) occurs on the side of the antenna consistent with the launch of the m = +1 mode. The electron and ion heating occurs within one electron skin depth of the plasma edge, where slow wave damping is expected. The source parameters for enhanced particle heating are also consistent with lower hybrid resonance effects, which can only occur for Trivelpiece-Gould wave excitation.

wave modes↗
NASA NTRS2007

Scattering of Low Energy Electrons and Positrons from Hydrogenic Systems and Applications

While the electron scatters from the target, the target no longer stays in its original form. One of the first methods to take into account the distortion of the target at low incident energies is the method of polarized orbitals. In this method the wave function for the process is written using the first-order perturbation theory and the equation for the scattering function is derived from the Schradinger equation. This method has been very successful in calculating the phase shifts and therefore the cross sections at various energies. The total wave function can be used to calculate photoionization cross sections. The disadvantage of this approach is that the method is not variational and therefore does not provide bounds on the phase shifts. These difficulties can be overcome by using the Feshbach projection operator formalism. This approach has been employed for the scattering of electrons and positrons from targets. Results of various calculations will be discussed.

Bhatia, Anand K.↗
DOE OSTI2021

Orbital contributions in the element-resolved valence electronic structure of Bi 2 Se 3

In this work, we studied the bulk band structure of a topological insulator (TI) Bi 2 Se 3 and determined the contributions of the Bi and Se orbital states to the valence bands using standing-wave excited hard x-ray photoemission spectroscopy (SW-HAXPES). This SW technique can provide the element-resolved information and extract individual Bi and Se contributions to the Bi2Se3 valence band. Comparisons with density-functional theory calculations (local density approximation and GW) reveal that the Bi 6s, Bi 6p, and Se 4p states are dominant in the Bi 2 Se 3 HAXPES valence band. Furthermore, these findings pave a way for studying the element-resolved band structure and orbital contributions of this class of TIs.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Coherent Transport of Electron Excitations in Organic Solar Cells

The mechanisms of formation and coherent transport of free and bound electron excited states in organic solar cells are considered. In the model of a photocell (one-dimensional chain of photosensitive molecules in a uniform electric field of the p–n junction), the energy eigenvalues and the eigenfunctions of molecular excitons, charge-transfer excitons (CTE), and electron–hole pairs are determined. It is assumed that processes of transport between adjacent sites dominate in the case of the Coulomb interaction between the electron and the hole constituting a CTE. With decreasing Coulomb coupling energy, the CTE wavefunctions become superpositions of localized functions of the increasing number of sites. The decay time determined by independent transitions of the electron and the hole in this case becomes shorter than the transport time of the CTE as a whole. It is shown that autoionization of molecular excitons and small-radius CTEs in a strong electric field of a nanosize chain induces the mixing of states of these excitons as well as of electron–hole pairs, which substantially increases the quantum yield of the photoeffect.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Copolymers of vinylferrocene and vinylimidazole for potential sensing applications

Abstract Since imidazole is easily protonated and well known to coordinated to various transition metals, its incorporation into a polymer with ferrocene may result in interesting electronic interactions between the ferrocenyl and imidazolium moieties. To this end, copolymers of vinylferrocene and vinylimidazole were prepared in various ratios by free radical polymerization. The interactions between the ferrocenyl and imidazolium moieties were studied by cyclic voltammetry, UV–Vis spectroscopy and density functional theory (DFT) studies. Cyclic voltammetry of polymer thin films showed multiple oxidation waves at low pH or in the presence of Pb 2+ or Cd 2+ ions. The UV–Vis spectrum of thin films showed an additional absorbance at 625 nm suggesting electronic interactions. In addition, DFT studies indicated that the morphology of the polymer would place some of the ferrocenyl and imidazolium moieties in close proximity.

Polymer Science↗
DOE OSTI2019

Topological states in A15 superconductors

Superconductors with the A15 structure are prototypical type-II s-wave superconductors which have generated considerable interest in early superconducting material history. Yet, the topological nature of the electronic structure remains unnoticed so far. In this work, using first-principles band structure calculations based on density-functional theory, we show that the A15 superconductors (Ta 3 Sb, Ta 3 Sn, and Ta 3 Pb) have nontrivial band topology in the bulk electronic band structures, leading to the formation of topological surface states near the Fermi energy. Due to the bulk superconductivity, the proximity effect in the topological surface states would induce topological superconductivity even without heterostructure of a topological insulator and an s-wave superconductor. Our results indicate that the A15 superconductors are promising candidates for the realization of the topological superconductivity and the Majorana fermion.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Variable magnetic field electron spectrometer to measure hot electrons in the range of 50–460 keV

Resonance absorption (RA) occurs when a p-polarized electromagnetic wave, obliquely incident on an inhomogeneous plasma, tunnels past its turning point and resonantly excites an electron plasma wave (EPW) at the critical density. This phenomenon is important, for instance, in the direct drive approach to inertial fusion energy and is a particular example of a wider phenomenon in plasma physics known as mode conversion, which is crucial for heating magnetic fusion devices, such as tokamaks, via RF heating. Direct measurement of these RA-generated EPW accelerated hot electrons, with energy in the range of a few tens to a few hundreds of keV, is a challenging task due to the relatively low deflecting magnetic fields needed. The solution described here is a magnetic electron spectrometer (MES) with a continually changing magnetic field, lower at the entrance of the MES and gradually increasing toward the end, that enables the measurement of a wide spectral range of electrons with energies between 50 and 460 keV. Electron spectra taken in a LaserNetUS RA experiment were acquired from plasmas generated by irradiating polymer targets with the combination of an ~300 ps pulse followed by a series of ten high intensity 50–200 fs duration laser pulses from the ALEPH laser at Colorado State University. In conclusion, the high intensity beam is designed as spike trains of uneven duration and delay pulses in order to modify the RA phenomenon.

47 OTHER INSTRUMENTATION↗
DOE OSTI2019

Few-electron atomic ions in non-relativistic QED: The ground state

Following detailed analysis of relativistic, QED and mass corrections for helium-like and lithium-like ions with static nuclei for Z≤20 the domain of applicability of Non-Relativistic QED (NRQED) is localized for ground state energy. It is demonstrated that for both helium-like and lithium-like ions with Z≤20 the finite nuclear mass effects do not change 4–5 significant digits (s.d.), and the leading relativistic and QED effects leave unchanged 3–4 s.d. in the ground state energy. It is shown that the non-relativistic ground state energy can be interpolated with accuracy not less than 13 s.d. for Z≤12, and not less than 12 s.d. for Z≤50 for helium-like as well as for Z≤20 for lithium-like ions by a compact meromorphic function in variable λ=√(Z−Z{sub B}) (here Z{sub B} is the 2nd critical charge (Turbiner et al., 2016)), P{sub 9}(λ)∕Q{sub 5}(λ). It is found that both the Majorana formula – a second degree polynomial in Z with two free parameters – and a fourth degree polynomial in λ (a generalization of the Majorana formula) reproduce the ground state energy of the helium-like and lithium-like ions for Z≤20 in the domain of applicability of NRQED, thus, at least, 3 s.d. It is noted that ≳99.9% of the ground state energy is given by the variational energy for properly optimized trial function of the form of (anti)-symmetrized product of three (six) screened Coulomb orbitals for two-(three) electron system with 3 (7) free parameters for Z≤20, respectively. It may imply that these trial functions are, in fact, exact wavefunctions in non-relativistic QED, thus, the NRQED effective potential can be derived. It is shown that the sum of relativistic and QED effects in leading approximation - 3 s.d. - for both 2 and 3 electron systems is interpolated by 4th degree polynomial in Z for Z≤20.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

237 Np Mössbauer Isomer Shifts: A Lesson About the Balance of Static and Dynamic Electron Correlation in Heavy Element Complexes

A large set of neptunium compounds with different oxidation states (III to VII) was assembled to study the Mössbauer isomer shift by wave function calculations and better understand covalency in f-elements complexes. The contact density approach was used to calculate the isomer shift using complete active space self-consistent field (CASSCF) multiconfiguration wave functions, as well as matrix product states [from Density Matrix Renormalization Group (DMRG) algorithms] for large active spaces. Dynamic correlation effects for the isomer shifts were treated via CASPT2 energy derivatives with respect to the nuclear radius. The CASSCF calculations appear to produce different orbital overlocalization errors for low and high Np oxidation states. For compounds with low Np oxidation numbers, the errors can be attributed to the overlocalization of the 5f orbitals. For the compounds with high Np oxidation numbers, the main errors arise from an overlocalization of ligand orbitals and concomitant to weak donation bonding. Attempts to mitigate the overlocalization errors with large active spaces using DMRG were only partially successful, showing that explicit treatment of dynamic correlation is necessary for accurate predictions of Mössbauer isomer shifts. The CASPT2 calculations perform very satisfactorily. For a subset of Np compounds, both static and dynamic correlation effects were substantial. Furthermore, a rational active space selection based on orbital entanglement diagrams proved beneficial for determining the optimal reference wave function.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗