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 1,225 records · Page 68
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Structural and optical characterization of dilute Bi-doped GaN nanostructures grown by molecular beam epitaxy

We have carried out detailed studies on the epitaxy and characterization of dilute Bi-doped GaN nanostructures. A comprehensive investigation of Bi-doped GaN nanowires and quasi-film epitaxial growth conditions has been performed. Scanning electron microscopy studies show that lowering the GaBiN growth temperature causes gradual changes in top c-plane nanowire morphology due to the incremental incorporation of foreign Bi atoms. This trend is further substantiated by the secondary ion mass spectroscopy analysis of a multi-layer Bi-doped GaN quasi-film. However, it is also found that the amount of Bi incorporation into the GaN lattice is relatively independent of the N2 flow rate variation under the growth conditions investigated. Furthermore, room-temperature micro-Raman spectra show that there are additional peaks near 530, 650, and 729 cm−1 wave numbers in the Bi-doped GaN samples, which can primarily be attributed to Bi local vibrational modes, indicative of a small amount of Bi incorporation in the GaN lattice. Moreover, phonon calculations with density functional theory indicate that Bi replacing the N sites is the likely origin of the experimentally measured Raman modes. X-ray photoelectron spectroscopy measurements have also been obtained to deduce the electronic interaction between the Bi dopant atom and the GaN nanostructure. Such one-dimensional nanowires permit the synthesis of dislocation-free highly mismatched alloys due to strain relaxation, allowing efficient light absorption and charge carrier extraction that is relevant for solar energy harvesting and artificial photosynthesis.

Materials Science↗
DOE OSTI2026

Effects of a magnetic field on hot electron generation from laser-plasma instabilities

We performed two-dimensional simulations of turbulent laser-plasma instabilities in the presence and absence of external magnetic fields using the Laser Plasma Simulation Environment (LPSE) code. The results demonstrate that, in the presence of a magnetic field, the transition from ballistic to gyrating electron motion enhances the energy transfer from electron plasma waves to the electron population. Although stronger magnetic fields produce a larger population of hot electrons, these electrons tend to remain confined near the quarter-critical density, where the instabilities also localize, thereby reducing the potential for hot electron transport deeper into the target. Additionally, we present a scaling analysis that quantifies hot electron generation as a function of plasma electron temperature, density scale length, and applied magnetic field strength. These findings may have important applications for controlling hot electron flux and mitigating preheat in inertial confinement fusion targets.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Planar laser-induced fluorescence system for spatiotemporal ion velocity distribution function measurements

In this work, we present a planar laser-induced fluorescence (PLIF) system for measuring two-dimensional (2D), spatiotemporally resolved ion velocity distribution functions (IVDFs). A continuous-wave tunable diode laser produces a laser sheet that irradiates the plasma, and the resulting fluorescence is captured by an intensified CCD (ICCD) camera. Fluorescence images recorded at varying laser wavelengths are converted into 2D IVDFs using the Doppler shift principle. The developed diagnostic is implemented in an electron beam generated E × B plasma with a bulk plasma density of $\sim\!\!{10^{10}}{\text{c}}{{\text{m}}^{ - 3}}$ . The developed diagnostic is validated against a conventional single-point LIF method using photomultiplier tube-based detection, while significantly reducing the total measurement time by the number of spatial positions measured. The time-resolving capability of this diagnostic is tested by oscillating the plasma between two nominal operating modes with different density profiles and triggering the ICCD camera by the externally driven plasma oscillation. The measured 2D IVDF maps reveal several signatures of ion dynamics in this plasma source, including radially outflowing ions across the electric field and anomalous ion heating at the periphery, consistent with recent kinetic simulations and theoretical studies. A possible correlation between these ion kinetic features and rotating spoke structures is discussed.

E×B plasma↗
DOE OSTI2018

Electronic spectrum and characterization of diabatic potential energy surfaces for thiophenol

The electronic spectrum of thiophenol was simulated by a normal-mode sampling approach combined with TDDFT in the Tamm–Dancoff approximation (TDA). The vertical excitation energies were compared with electronic structure calculations by completely renormalized equation-of-motion coupled cluster theory with single and double excitations and noniterative inclusion of connected triples (CR-EOM-CCSD(T)) and by multi-reference perturbation theory. The spectrum was computed both with and without solvation effects, and these spectra are compared to each other and to experiment. Using multireference-perturbation-theory adiabatic wave functions and model-space diabatization by the fourfold way, diabatic potential energy surfaces of the lowest three singlet states ( 1 ππ, 1 ππ * , and 1 n π σ * ) were constructed along the S–H stretching coordinate, the C–C–S–H torsion coordinate, and the v 16a and v 16b normal coordinates. The first two of these two are primary coordinates for the photodissociation, and the diabatic crossing seams of the three states were calculated and plotted as functions of the two coordinates. The other two coordinates are out-of-plane ring distortion modes studied to assess the extent of their role in coupling the states near the first conical intersection, and the v 16a mode was shown to be an important coupling mode there. The current study is the first step toward a detailed mechanistic analysis of the photoinduced S–H fission process of thiophenol, a test system to understand 1 n π σ * -mediated reactions, at the same time already providing a better understanding of the thiophenol electronic excitations by clarifying the assignment of the experimental results.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Observing gas-catalyst dynamics at atomic resolution and single-atom sensitivity

Transmission electron microscopy (TEM) has become an indispensable technique for studying heterogeneous catalysts. Specifically, advancements of aberration-corrected electron optics and data acquisition schemes have made TEM capable of delivering images of catalysts with sub-Ångström resolution and single-atom sensitivity. Parallel developments of differentially pumped electron microscopes and of gas cells enable in situ observations of catalysts during the exposure to reactive gas environments at pressures of up to atmospheric levels and temperatures of up to several hundred centigrade. Here, we outline how to take advantage of the emerging state-of-the-art instrumentation and methodologies to study surface structures and dynamics to improve the understanding of structure-sensitive catalytic functionality. The idea of using low electron dose-rates in TEM in conjunction with in-line holography and aberration-correction at low voltage (80kV) is introduced to allow maintaining atomic resolution and sensitivity during in situ observations of catalysts. Benefits are demonstrated by exit wave reconstructions of TEM images of a nanocrystalline Co 3 O 4 catalyst material acquired in situ during their exposure to either a reducing or oxidizing gas environment.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Exclusive meson photo- and electro-production, a window on the structure of hadronic matter

At high energy, exclusive meson photo- and electro-production give access to the structure of hadronic matter. At low momentum transfers, the exchange of a few Regge trajectories leads to a comprehensive account of the cross-sections. Among these trajectories, which are related to the mass spectrum of families of mesons, the Pomeron plays an interesting role as it is related to glue-ball excitations. At high momentum transfers, the exchange of these collective excitations is expected to reduce to the exchange of their simplest (quark or gluon) components. However, contributions from unitarity rescattering cuts are relevant even at high energies. In the JLab energy range, the asymptotic regime, where the players in the game are current quarks and massless gluons has not been reached yet. One has to rely on more effective degrees of freedom adapted to the scale of the probe. A consistent picture, the Partonic Non-Perturbative Regime, is emerging. The properties of its various components (dressed propagators, effective coupling constants, quark wave functions, shape of the Regge trajectories, etc) provide us with various links to hadron properties. I will review the status of the field, will put in perspective the current achievements at JLab, SLAC and Hermes, and will assess future developments that are made possible by continuous electron beams at higher energies.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2015

Selection of active spaces for multiconfigurational wavefunctions

The efficient and accurate description of the electronic structure of strongly correlated systems is still a largely unsolved problem. The usual procedures start with a multiconfigurational (usually a Complete Active Space, CAS) wavefunction which accounts for static correlation and add dynamical correlation by perturbation theory, configuration interaction, or coupled cluster expansion. This procedure requires the correct selection of the active space. Intuitive methods are unreliable for complex systems. The inexpensive black-box unrestricted natural orbital (UNO) criterion postulates that the Unrestricted Hartree-Fock (UHF) charge natural orbitals with fractional occupancy (e.g., between 0.02 and 1.98) constitute the active space. UNOs generally approximate the CAS orbitals so well that the orbital optimization in CAS Self-Consistent Field (CASSCF) may be omitted, resulting in the inexpensive UNO-CAS method. A rigorous testing of the UNO criterion requires comparison with approximate full configuration interaction wavefunctions. This became feasible with the advent of Density Matrix Renormalization Group (DMRG) methods which can approximate highly correlated wavefunctions at affordable cost. We have compared active orbital occupancies in UNO-CAS and CASSCF calculations with DMRG in a number of strongly correlated molecules: compounds of electronegative atoms (F{sub 2}, ozone, and NO{sub 2}), polyenes, aromatic molecules (naphthalene, azulene, anthracene, and nitrobenzene), radicals (phenoxy and benzyl), diradicals (o-, m-, and p-benzyne), and transition metal compounds (nickel-acetylene and Cr{sub 2}). The UNO criterion works well in these cases. Other symmetry breaking solutions, with the possible exception of spatial symmetry, do not appear to be essential to generate the correct active space. In the case of multiple UHF solutions, the natural orbitals of the average UHF density should be used. The problems of the UNO criterion and their potential solutions are discussed: finding the UHF solutions, discontinuities on potential energy surfaces, and inclusion of dynamical electron correlation and generalization to excited states.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Ion firehose instability in a dusty plasma considering product-bi-kappa distributions for the plasma particles

We study the dispersion relation for low frequency waves in the whistler mode propagating along the ambient magnetic field, considering ions and electrons with product-bi-kappa (PBK) velocity distributions and taking into account the presence of a population of dust particles. The results obtained by numerical analysis of the dispersion relation show that the decrease in the κ indexes in the ion PBK distribution contributes to the increase in magnitude of the growth rates of the ion firehose instability and the size of the region in wave number space where the instability occurs. It is also shown that the decrease in the κ indexes in the electron PBK distribution contribute to decrease in the growth rates of instability, despite the fact that the instability occurs due to the anisotropy in the ion distribution function. For most of the interval of κ values which has been investigated, the ability of the non-thermal ions to increase the instability overcomes the tendency of decrease due to the non-thermal electron distribution, but for very small values of the kappa indexes the deleterious effect of the non-thermal electrons tends to overcome the effect due to the non-thermal ion distribution.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Ultrafast exciton relaxation in monolayer transition metal dichalcogenides

We examine a mechanism by which excitons undergo ultrafast relaxation in common monolayer transition metal dichalcogenides. It is shown that at densities ≈1 × 10{sup 11 }cm{sup −2} and temperatures ≤60 K, excitons in well known monolayers (MoS{sub 2}, MoSe{sub 2}, WS{sub 2}, and WSe{sub 2}) exist as point-like structureless electron-hole quasi-particles. We evaluate the average rate of exciton energy relaxation due to acoustic phonons via the deformation potential and the piezoelectric coupling mechanisms and examine the effect of spreading of the excitonic wavefunction into the region perpendicular to the monolayer plane. Our results show that the exciton relaxation rate is enhanced with increase in the exciton temperature, while it is decreased with increase in the lattice temperature. Good agreements with available experimental data are obtained when the calculations are extrapolated to room temperatures. A unified approach taking into account the deformation potential and piezoelectric coupling mechanisms shows that exciton relaxation induced by phonons is as significant as defect assisted scattering and trapping of excitons by surface states in monolayer transition metal dichalcogenides.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Boron nitride on SiC(0001)

Here, in the field of van der Waals heterostructures, the twist angle between stacked two-dimensional layers has been identified to be of utmost importance for the properties of the heterostructures. In this context, we previously reported the growth of a single layer of unconventionally oriented epitaxial graphene that forms in a surfactant atmosphere [F. C. Bocquet et al., Phys. Rev. Lett. 125, 106102 (2020)]. The resulting G-R0° layer is aligned with the SiC lattice, and hence represents an important milestone towards high-quality twisted bilayer graphene, a frequently investigated model system in this field. Here, we focus on the surface structures obtained in the same surfactant atmosphere, but at lower preparation temperatures at which a boron nitride template layer forms on SiC(0001). In a comprehensive study based on complementary experimental and theoretical techniques, we find—in contrast to the literature—that this template layer is a hexagonal B x N y layer, but not high-quality hBN. It is aligned with the SiC lattice and gradually replaced by low-quality graphene in the 0° orientation of the B x N y template layer upon annealing.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Diffuse scattering from correlated electron systems

The role of inhomegeneity in determining the properties of correlated electron systems is poorly understood because of the dearth of structural probes of disorder at the nanoscale. Advances in both neutron and x-ray scattering instrumentation now allow comprehensive measurements of diffuse scattering in single crystals over large volumes of reciprocal space, enabling structural correlations to be characterized over a range of length scales from 5 to 200 angstroms or more. When combined with new analysis tools, such as three-dimensional difference pair-distribution functions, these advanced capabilities have produced fresh insights into the interplay of structural fluctuations and electronic properties in a broad range of correlated electron materials. This review describes recent investigations that have demonstrated the importance of understanding structural inhomogeneity pertaining to phenomena as diverse as superconductivity, charge density wave modulations, metal-insulator transitions, and multipolar interactions.

36 MATERIALS SCIENCE↗
DOE OSTI2019

An ab-initio Investigation: The Physical Properties of ScIr{sub 2} Superconductor

Using ab initio technique the physical properties of ScIr{sub 2} superconductor have been investigated with T{sub c} 1.03 K with a MgCu{sub 2}-type structure. We have carried out the plane-wave pseudopotential approach within the framework of the first-principles density functional theory (DFT) implemented within the CASTEP code. The calculated structural parameters confirm a good agreement with the experimental and other theoretical results. Using the Voigt-Reuss-Hill (VRH) averaging scheme the most important elastic properties including the bulk modulus B, shear modulus G, Young’s modulus E and Poisson’s ratio ν of ScIr{sub 2} are determined. At ambient condition, the values of Cauchy pressure and Pugh’s ratio exhibit ductile nature of ScIr{sub 2}. The electronic and optical properties of ScIr{sub 2} were investigated for the first time. The electronic band structure reveals metallic conductivity and the major contribution comes from Ir-5d states. In the ultraviolet region the reflectivity is high up to 50 eV as evident from the reflectivity spectrum.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Effect of sintering temperature on the optical properties of BiFeO{sub 3} nanoparticles

BiFeO{sub 3} is a multiferroic material which exhibits excellent optical properties. BiFeO{sub 3} nanoparticles are synthesized by using sol-gel method. The prepared samples are sintered at 500°C, 600°C, 700°C, 800°C and 850°C. In this paper, the effect of sintering temperature on the optical properties in BiFeO{sub 3} nanoparticles is studied. Field emission electron microscopy (FESEM) images show that particles are nearly spherical in shape. It is found that the particles size increases from 37 nm to 51 nm with increasing the sintering temperature. FESEM images also reveal a homogenous size distribution of nanoparticles. All the functional groups are indexed in the Fourier transform infrared spectroscopy (FTIR) spectra. It is found that Fe-O stretching peaks are appeared in the wave number range 447 and 507 cm{sup −1}. The value of energy band gap are found 2.14, 2.26, 2.30, 2.36, and 2.54 eV for the samples sintered at 500°C, 600°C, 700°C, 800°C and 850°C respectively. Thus, the increase in band gap with increasing temperature has been observed. The present samples can be used as photo-catalyst, in non-volatile memories and to make spintronics devices.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2022

Optimized low-depth quantum circuits for molecular electronic structure using a separable-pair approximation

We present a classically tractable model that leads to optimized low-depth quantum circuits leveraging separable-pair approximations. The obtained circuits are well suited as a baseline circuit for emerging quantum hardware and can, in the long term, provide significantly improved initial states for quantum algorithms. The associated wave functions can be represented with linear memory requirement, which allows classical optimization of the circuits and naturally defines a minimum benchmark for quantum algorithms. In this work we employ directly determined pair-natural orbitals within a basis-set-free approach. This leads to accurate representation of the one- and many-body parts for weakly correlated systems and we explicitly illustrate how the model can be integrated into other quantum algorithms for stronger correlated systems.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Dispersion and the speed-limited particle-in-cell algorithm

This paper discusses temporally continuous and discrete forms of the speed-limited particle-in-cell (SLPIC) method first treated by Werner et al. [Phys. Plasmas 25, 123512 (2018)]. The dispersion relation for a 1D1V electrostatic plasma whose fast particles are speed-limited is derived and analyzed. By examining the normal modes of this dispersion relation, we show that the imposed speed-limiting substantially reduces the frequency of fast electron plasma oscillations while preserving the correct physics of lower-frequency plasma dynamics (e.g. ion acoustic wave dispersion and damping). We then demonstrate how the timestep constraints of conventional electrostatic particle-in-cell methods are relaxed by the speed-limiting approach, thus enabling larger timesteps and faster simulations. Here, these results indicate that the SLPIC method is a fast, accurate, and powerful technique for modeling plasmas wherein electron kinetic behavior is nontrivial (such that a fluid/Boltzmann representation for electrons is inadequate) but evolution is on ion timescales.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Effects of Landau quantization on neutrino emission and absorption

Some neutron stars known as magnetars possess very strong magnetic fields, with surface fields as large as 10 15 G and internal fields that are possibly stronger. Recent observations of the radio pulsar GLEAM-X J1627 suggest it may have a surface field as strong as 10 16 G. In the presence of a strong magnetic field, Leinson and Perez showed and Baiko and Yakovlev confirmed that the energy levels of electrons and protons are quantized and the direct Urca process allows neutron stars to cool rapidly, even at low density. For the case of magnetic fields 𝐵 ≳ 10 16 G, we find features in the emissivity due to energy quantization that are not captured by the frequently employed quasiclassical approximation where energy levels are treated as nearly continuous. Resonances can result in amplification of the neutrino emissivity at specific densities compared to a calculation that neglects quantization, particularly at low temperature. These effects are not important for the thermal evolution of an entire neutron star, but may be relevant for phenomena that depend on behavior at specific densities. Here, we present a fully relativistic calculation of the direct Urca rate in a strong magnetic field using the standard V-A weak Lagrangian incorporating mean field nuclear effects and discuss approaches to the numerical challenge the modified wave functions present and a new semianalytic approximation. These tools are also applicable to calculating neutrino opacities in strong magnetic fields in the ejecta of binary neutron star mergers. We calculate the opacities for neutrinos capturing on free nucleons at subsaturation densities and temperatures exceeding an MeV. We find an enhancement to capture processes of the lowest energy neutrinos by an order of magnitude or more due to suppression of electron Pauli blocking in the case of capture on neutrons, and from the effect of the nucleon magnetic moments in the case of capture on protons.

astrophysical electromagnetic fields↗
DOE OSTI2014

Dynamics and microinstabilities at perpendicular collisionless shock: A comparison of large-scale two-dimensional full particle simulations with different ion to electron mass ratio

Large-scale two-dimensional (2D) full particle-in-cell (PIC) simulations are carried out for studying the relationship between the dynamics of a perpendicular shock and microinstabilities generated at the shock foot. The structure and dynamics of collisionless shocks are generally determined by Alfven Mach number and plasma beta, while microinstabilities at the shock foot are controlled by the ratio of the upstream bulk velocity to the electron thermal velocity and the ratio of the plasma-to-cyclotron frequency. With a fixed Alfven Mach number and plasma beta, the ratio of the upstream bulk velocity to the electron thermal velocity is given as a function of the ion-to-electron mass ratio. The present 2D full PIC simulations with a relatively low Alfven Mach number (M{sub A} ∼ 6) show that the modified two-stream instability is dominant with higher ion-to-electron mass ratios. It is also confirmed that waves propagating downstream are more enhanced at the shock foot near the shock ramp as the mass ratio becomes higher. The result suggests that these waves play a role in the modification of the dynamics of collisionless shocks through the interaction with shock front ripples.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Atomically resolved structural determination of graphene and its point defects via extrapolation assisted phase retrieval

Previously reported crystalline structures obtained by an iterative phase retrieval reconstruction of their diffraction patterns seem to be free from displaying any irregularities or defects in the lattice, which appears to be unrealistic. We demonstrate here that the structure of a nanocrystal including its atomic defects can unambiguously be recovered from its diffraction pattern alone by applying a direct phase retrieval procedure not relying on prior information of the object shape. Individual point defects in the atomic lattice are clearly apparent. Conventional phase retrieval routines assume isotropic scattering. We show that when dealing with electrons, the quantitatively correct transmission function of the sample cannot be retrieved due to anisotropic, strong forward scattering specific to electrons. We summarize the conditions for this phase retrieval method and show that the diffraction pattern can be extrapolated beyond the original record to even reveal formerly not visible Bragg peaks. Such extrapolated wave field pattern leads to enhanced spatial resolution in the reconstruction.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗