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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 1,459 records · Page 81
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

The effects of optical phonon on the binding energy of bound polaron in a wurtzite ZnO/Mg{sub x}Zn{sub 1–x}O quantum well

An improved Lee-Low-Pines intermediate coupling method is used to study the energies and binding energies of bound polarons in a wurtzite ZnO/Mg{sub x}Zn{sub 1–x}O quantum well. The contributions from different branches of long-wave optical phonons, i.e., confined optical phonons, interface optical phonons, and half-space optical phonons are considered. In addition to electron-phonon interaction, the impurity-phonon interaction, and the anisotropy of material parameters, such as phonon frequency, electron effective mass, and dielectric constant, are also included in our computation. Ground-state energies, binding energies and detailed phonon contributions from various phonons as functions of well width, impurity position and composition are presented. Our result suggests that total phonon contribution to ground state and binding energies in the studied wurtzite ZnO/Mg₀.₃Zn₀.₇O quantum wells varies between 28–23 meV and 62–45 meV, respectively, which are much larger than the corresponding values (about 3.2–1.8 meV and 1.6–0.3 meV) in GaAs/Al₀.₃Ga₀.₇As quantum wells. For a narrower quantum well, the phonon contribution mainly comes from interface and half-space phonons, for a wider quantum well, most of phonon contribution originates from confined phonons. The contribution from all the phonon modes to binding energies increases slowly either when impurity moves far away from the well center in the z direction or with the increase in magnesium composition (x). It is found that different phonons have different influences on the binding energies of bound polarons. Furthermore, the phonon contributions to binding energies as functions of well width, impurity position, and composition are very different from one another. In general, the electron-optical phonon interaction and the impurity center-optical phonon interaction play an important role in electronic states of ZnO-based quantum wells and cannot be neglected.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

The importance of electrothermal terms in Ohm's law for magnetized spherical implosions

The magnetohydrodynamics (MHD) of magnetic-field compression in laser-driven spherical targets is considered. Magnetic-field evolution is cast in terms of an effective fluid velocity, a convective term resulting from resistivity gradients, a resistive diffusion term, and a source term. Effective velocity is the sum of fluid velocity, drift velocity, and heat-flux velocity, given by electron heat flux divided by electron enthalpy density, which has two components: the perpendicular or Nernst velocity and the cross-field velocity. The Nernst velocity compresses the magnetic field as the heat front moves into gas. The cross-field velocity leads to dynamo generation of an azimuthal magnetic field. It is proposed that the heat-flux velocity should be flux limited using a “Nernst” flux limiter independent of the thermal flux limiter but should not exceed it. The addition of the MHD routines to the 1D, Lagrangian hydrocode LILAC and the Eulerian version of the 2D hydrocode DRACO is described, and the codes are used to model a magnetized spherical compression on the OMEGA laser. Thermal flux limiting at a shock front is found to cause unphysical electron temperature gradients that lead to large, unphysical magnetic fields caused by the resistivity gradient, so thermal flux limiting in the gas is removed. The Nernst term reduces the benefits of magnetization in inertial fusion. A Nernst flux limiter ≤0.12 is required in the gas in order to agree with measured neutron yield and increases in the neutron-averaged ion temperature caused by magnetization. This corresponds to preventing the Nernst velocity from exceeding the shock velocity, which prevents significant decoupling of the magnetic field and gas compression.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2018

Indication of subdominant d-wave interaction in superconducting CaKFe 4 As 4

We report inelastic light scattering results on the stoichiometric and fully ordered superconductor CaKFe 4 As 4 as a function of temperature and light polarization. In the energy range between 10 and 315 cm -1 (1.24 and 39.1 meV) we observe the particle-hole continuum above and below the superconducting transition temperature T c and seven of the eight Raman active phonons. The main focus is placed on the analysis of the electronic excitations. Below T c all three symmetries projected with in-plane polarizations display a redistribution of spectral weight characteristic for superconductivity. The energies of the pair-breaking peaks in A 1g and B 2g symmetry are in approximate agreement with the results from photoemission studies. In B 1g symmetry the difference between the normal and superconducting state is most pronounced, and the feature is shifted downwards with respect to those in A 1g and B 2g symmetry. The maximum peaking at 134 cm -1 (16.6 meV) has a substructure on the high-energy side. We interpret the peak at 134 cm -1 in terms of a collective Bardasis-Schrieffer (BS) mode and the substructure as a remainder of the pair-breaking feature on the electron bands. Finally, there is a very weak peak at 50 cm -1 (6.2 meV) which is tentatively assigned to another BS mode.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Gigahertz Dielectric Polarization of Substitutional Single Niobium Atoms in Defective Graphitic Layers

In this work, we synthesize two Nb/C composites with an order of magnitude difference in the density of single niobium atoms substituted into defective graphitic layers. The concentration and sites of single Nb atoms are identified using aberration-corrected scanning transmission electron microscopy and density functional theory. Comparing the experimental complex permittivity spectra reveals that a representative dielectric resonance at ~16 GHz originates from the intrinsic polarization of single Nb atom sites, which is confirmed by theoretical simulations. The single-atom dielectric resonance represents the physical limit of the electromagnetic response of condensed matter, and thus might open up a new avenue for designing electromagnetic wave absorption materials. Single-atom resonance also has important implications in understanding the correlation between the macroscopic dielectric behaviors and the atomic-scale structural origin.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2019

Origin of Magic Angles in Twisted Bilayer Graphene

Twisted bilayer graphene (TBG) was recently shown to host superconductivity when tuned to special “magic angles” at which isolated and relatively flat bands appear. However, until now the origin of the magic angles and their irregular pattern have remained a mystery. Here we report on a fundamental continuum model for TBG which features not just the vanishing of the Fermi velocity, but also the perfect flattening of the entire lowest band. When parametrized in terms of α ~ 1/θ, the magic angles recur with a remarkable periodicity of Δα ≃ 3/2. We show analytically that the exactly flat band wave functions can be constructed from the doubly periodic functions composed of ratios of theta functions—reminiscent of quantum Hall wave functions on the torus. We further report on the unusual robustness of the experimentally relevant first magic angle, address its properties analytically, and discuss how lattice relaxation effects help justify our model parameters.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Relation between the Electronic Properties and Structure of InAs/GaAs Quantum Dots Grown by Vapor-Phase Epitaxy

On the basis of a comprehensive study of the structural and electronic properties of InAs/GaAs quantum dots grown by vapor-phase epitaxy at atmospheric pressure, a structural model of the quantum dots as three truncated pyramids adjoined at their bases is chosen. The model takes into account the diffusive smearing of the composition near the base and lateral surface as well as the segregation of indium near the vertex. It is established that the wave functions of charge carriers in the ground state are localized in a comparatively small region of the quantum dot near its vertex.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Two-dimensional electron systems in perovskite oxide heterostructures: Role of the polarity-induced substitutional defects

The discovery of a two-dimensional electron system (2DES) at the interfaces of perovskite oxides such as LaAlO 3 and SrTiO 3 has motivated enormous efforts in engineering interfacial functionalities with this type of oxide heterostructures. However, the fundamental origins of the 2DES are still not understood, e.g., the microscopic mechanisms of coexisting interface conductivity and magnetism. In this paper, we report a comprehensive spectroscopic investigation on the depth profile of 2DES-relevant Ti 3d interface carriers using depth- and element-specific techniques like standing-wave excited photoemission and resonant inelastic scattering. We found that one type of Ti 3d interface carriers, which give rise to the 2DES are located within three unit cells from the n-type interface in the SrTiO 3 layer. Unexpectedly, another type of interface carriers, which are polarity-induced Ti-on-Al antisite defects, reside in the first three unit cells of the opposing LaAlO3 layer (~10 Å). Our findings provide a microscopic picture of how the localized and mobile Ti 3d interface carriers distribute across the interface and suggest that the 2DES and 2D magnetism at the LaAlO 3 /SrTiO 3 interface have disparate explanations as originating from different types of interface carriers.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Observing differential spin currents by resonant inelastic X-ray scattering

Controlling spin currents, that is, the flow of spin angular momentum, in small magnetic devices, is the principal objective of spin electronics, a main contender for future energy-efficient information technologies. A pure spin current has never been measured directly because the associated electric stray fields and/or shifts in the non-equilibrium spin-dependent distribution functions are too small for conventional experimental detection methods optimized for charge transport. Here we report that resonant inelastic X-ray scattering (RIXS) can bridge this gap by measuring the spin current carried by magnons—the quanta of the spin wave excitations of the magnetic order—in the presence of temperature gradients across a magnetic insulator. This is possible due to the sensitivity of the momentum- and energy-resolved RIXS intensity to minute changes in the magnon distribution under non-equilibrium conditions. Furthermore, we use the Boltzmann equation in the relaxation time approximation to extract transport parameters, such as the magnon lifetime at finite momentum, essential for the realization of magnon spintronics.

36 MATERIALS SCIENCE↗
DOE OSTI2014

A two-dimensional (azimuthal-axial) particle-in-cell model of a Hall thruster

We have developed a two-dimensional Particle-In-Cell model in the azimuthal and axial directions of the Hall thruster. A scaling method that consists to work at a lower plasma density to overcome constraints on time-step and grid-spacing is used. Calculations are able to reproduce the breathing mode due to a periodic depletion of neutral atoms without the introduction of a supplementary anomalous mechanism, as in fluid and hybrid models. Results show that during the increase of the discharge current, an electron-cyclotron drift instability (frequency in the range of MHz and wave number on the order of 3000 rad s{sup −1}) is formed in the region of the negative gradient of magnetic field. During the current decrease, an axial electric wave propagates from the channel toward the exhaust (whose frequency is on the order of 400 kHz) leading to a broadening of the ion energy distribution function. A discussion about the influence of the scaling method on the calculation results is also proposed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Stark spectroscopy of CdTe and CdMnTe quantum dots embedded in n-i-p diodes

We investigate charging effects in CdTe and Cd{sub 1−x}Mn{sub x}Te quantum dots embedded in n-i-p diodes. The tunneling of holes out of the dots at reverse bias and hole injection at forward bias control the dot charge state and allow for its electric field tuning. Furthermore, we analyze the Stark shifts of the photoluminescence transitions and evaluate the effect of the electric field on the binding of the observed excitonic complexes. We find that the binding can be strengthened or weakened depending on the zero-field alignment of the electron and hole wavefunctions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

A new type of surface waves in a fully degenerate quantum plasma

We study the response of a semi-bounded one-component fully degenerate electron plasma to an initial perturbation, in the electrostatic limit. We show that the part of the electric potential corresponding to surface waves in such plasma can be represented, at large times, as the sum of two terms, one term corresponding to “conventional” (Langmuir) surface waves and the other term representing a new type of surface waves resulting from specific analytic properties of degenerate plasma's dielectric response function. These two terms are characterized by different oscillation frequencies (for a given wave number), and while the “conventional” term's amplitude decays exponentially with time, the new term is characterized by a slower, power-law decay of the oscillation amplitude and is therefore dominant at large times.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Quantum tunneling between bent semiconductor nanowires

We theoretically investigate the electronic transport properties of two closely spaced L-shaped semiconductor quantum wires, for different configurations of the output channel widths as well as the distance between the wires. Within the effective-mass approximation, we solve the time-dependent Schrödinger equation using the split-operator technique that allows us to calculate the transmission probability, the total probability current, the conductance, and the wave function scattering between the energy subbands. We determine the maximum distance between the quantum wires below which a relevant non-zero transmission is still found. The transmission probability and the conductance show a strong dependence on the width of the output channel for small distances between the wires.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Modern quantum chemistry with [Open]Molcas

MOLCAS/OpenMolcas is an ab initio electronic structure program providing a large set of computational methods from Hartree–Fock and density functional theory to various implementations of multiconfigurational theory. This article provides a comprehensive overview of the main features of the code, specifically reviewing the use of the code in previously reported chemical applications as well as more recent applications including the calculation of magnetic properties from optimized density matrix renormalization group wave functions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

WKB Estimate of Bilayer Graphene’s Magic Twist Angles

We report that graphene bilayers exhibit zero-energy flatbands at a discrete series of magic twist angles. In the absence of intrasublattice interlayer hopping, zero-energy states satisfy a Dirac equation with a non-Abelian SU(2) gauge potential that cannot be diagonalized globally. We develop a semiclassical WKB approximation scheme for this Dirac equation by introducing a dimensionless Planck’s constant proportional to the twist angle, solving the linearized Dirac equation around AB and BA turning points, and connecting Airy function solutions via bulk WKB wave functions. We find zero-energy solutions at a discrete set of values of the dimensionless Planck’s constant, which we obtain analytically. Our analytic flatband twist angles correspond closely to those determined numerically in previous work.

36 MATERIALS SCIENCE↗
DOE OSTI2014

A full-dimensional multilayer multiconfiguration time-dependent Hartree study on the ultraviolet absorption spectrum of formaldehyde oxide

Employing the multilayer multiconfiguration time-dependent Hartree (ML-MCTDH) method in conjunction with the multistate multimode vibronic coupling Hamiltonian (MMVCH) model, we perform a full dimensional (9D) quantum dynamical study on the simplest Criegee intermediate, formaldehyde oxide, in five lower-lying singlet electronic states. The ultraviolet (UV) spectrum is then simulated by a Fourier transform of the auto-correlation function. The MMVCH model is built based on extensive MRCI(8e,8o)/aug-cc-pVTZ calculations. To ensure a fast convergence of the final calculations, a large number of ML-MCTDH test calculations is performed to find an appropriate multilayer separations (ML-trees) of the ML-MCTDH nuclear wave functions, and the dynamical calculations are carefully checked to ensure that the calculations are well converged. To compare the computational efficiency, standard MCTDH simulations using the same Hamiltonian are also performed. A comparison of the MCTDH and ML-MCTDH calculations shows that even for the present not-too-large system (9D here) the ML-MCTDH calculations can save a considerable amount of computational resources while producing identical spectra as the MCTDH calculations. Furthermore, the present theoretical B{sup ~} {sup 1}A{sup ′}←X{sup ~} {sup 1}A{sup ′} UV spectral band and the corresponding experimental measurements [J. M. Beames, F. Liu, L. Lu, and M. I. Lester, J. Am. Chem. Soc. 134, 20045–20048 (2012); L. Sheps, J. Phys. Chem. Lett. 4, 4201–4205 (2013); W.-L. Ting, Y.-H. Chen, W. Chao, M. C. Smith, and J. J.-M. Lin, Phys. Chem. Chem. Phys. 16, 10438–10443 (2014)] are discussed. To the best of our knowledge, this is the first theoretical UV spectrum simulated for this molecule including nuclear motion beyond an adiabatic harmonic approximation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Simulation of an inductively coupled plasma with a two-dimensional Darwin particle-in-cell code

A two-dimensional particle-in-cell code for the simulation of low-frequency electromagnetic processes in laboratory plasmas has been developed. The code uses the Darwin method omitting the electromagnetic wave propagation. The Darwin method separates the electric field into solenoidal and irrotational parts. The solenoidal electric field is calculated with a new algorithm based on the equation for the electric field vorticity. The system of linear equations in the new algorithm is readily solved using a standard iterative method. The irrotational electric field is the electrostatic field calculated with the direct implicit algorithm. The code is verified by reproducing the two-stream instability, electron electromagnetic waves, and shear Alfvén waves. The code is applied to simulate an inductively coupled plasma with the driving current flowing around the plasma region. In this simulation, a ring of dense plasma forms at the initial stage but then the density becomes maximal in the center and decays monotonically toward the walls. The skin effect is in the transitional mode between local and non-local, and the electron velocity distribution function is non-Maxwellian.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Aspects of symmetry and topology in the charge density wave phase of 1T–TiSe 2

Abstract The charge density wave (CDW) in 1 T –TiSe 2 harbors a nontrivial symmetry configuration. It is important to understand this underlying symmetry both for gaining a handle on the mechanism of CDW formation and for probing the CDW experimentally. Here, based on first-principles computations within the framework of the density functional theory, we unravel the connection between the symmetries of the normal and CDW states and the electronic structure of 1 T –TiSe 2 . Our analysis highlights the key role of irreducible representations of the electronic states and the occurrence of band gaps in the system in driving the CDW. By showing how symmetry-related topology can be obtained directly from the electronic structure, our study provides a practical pathway in search of topological CDW insulators.

Physics↗
DOE OSTI2016

Interaction of an ultrarelativistic electron bunch train with a W-band accelerating structure: High power and high gradient

Electron beam interaction with high frequency structures (beyond microwave regime) has a great impact on future high energy frontier machines. We report on the generation of multimegawatt pulsed rf power at 91 GHz in a planar metallic accelerating structure driven by an ultrarelativistic electron bunch train. This slow-wave wakefield device can also be used for high gradient acceleration of electrons with a stable rf phase and amplitude which are controlled by manipulation of the bunch train. To achieve precise control of the rf pulse properties, a two-beam wakefield interferometry method was developed in which the rf pulse, due to the interference of the wakefields from the two bunches, was measured as a function of bunch separation. As a result, measurements of the energy change of a trailing electron bunch as a function of the bunch separation confirmed the interferometry method.

Wang, D.↗