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Results for “POTENTIAL SCATTERING”

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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Impact of iron-site defects on superconductivity in LiFeAs

In conventional s -wave superconductors, only magnetic impurities exhibit impurity bound states, whereas for an s ± order parameter they can occur for both magnetic and nonmagnetic impurities. Impurity bound states in superconductors can thus provide important insight into the order parameter. We present a combined experimental and theoretical study of native and engineered iron-site defects in LiFeAs. A detailed comparison of tunneling spectra measured on impurities with spin-fluctuation theory reveals a continuous evolution from negligible impurity-bound-state features for weaker scattering potential to clearly detectable states for somewhat stronger scattering potentials. Furthermore, all bound states for these intermediate strength potentials are pinned at or close to the gap edge of the smaller gap, a phenomenon that we explain and ascribe to multiorbital physics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Effect of dust particle polarization on scattering processes in complex plasmas

Screened interaction potentials in dusty plasmas taking into account the polarization of dust particles have been obtained. On the basis of screened potentials scattering processes for ion-dust particle and dust particle-dust particle pairs have been studied. In particular, the scattering cross section is considered. The scattering processes for which the dust grain polarization is unimportant have been found. The effect of zero angle dust particle-dust particle scattering is predicted.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Space- and time-dependent quantum dynamics of spatially indirect excitons in semiconductor heterostructures

We study the unitary propagation of a two-particle one-dimensional Schrödinger equation by means of the Split-Step Fourier method, to study the coherent evolution of a spatially indirect exciton (IX) in semiconductor heterostructures. The mutual Coulomb interaction of the electron-hole pair and the electrostatic potentials generated by external gates and acting on the two particles separately are taken into account exactly in the two-particle dynamics. As relevant examples, step/downhill and barrier/well potential profiles are considered. The space- and time-dependent evolutions during the scattering event as well as the asymptotic time behavior are analyzed. For typical parameters of GaAs-based devices, the transmission or reflection of the pair turns out to be a complex two-particle process, due to comparable and competing Coulomb, electrostatic, and kinetic energy scales. Depending on the intensity and anisotropy of the scattering potentials, the quantum evolution may result in excitation of the IX internal degrees of freedom, dissociation of the pair, or transmission in small periodic IX wavepackets due to dwelling of one particle in the barrier region. We discuss the occurrence of each process in the full parameter space of the scattering potentials and the relevance of our results for current excitronic technologies.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Collisional excitation of interstellar PN by H 2 : New interaction potential and scattering calculations

Here, rotational excitation of interstellar PN molecules induced by collisions with H 2 is investigated. We present the first ab initio four-dimensional potential energy surface (PES) for the PN–H 2 van der Waals system. The PES was obtained using an explicitly correlated coupled cluster approach with single, double, and perturbative triple excitations [CCSD(T)-F12b]. The method of interpolating moving least squares was used to construct an analytical PES from these data. The equilibrium structure of the complex was found to be linear, with H 2 aligned at the N end of the PN molecule, at an intermolecular separation of 4.2 Å. The corresponding well-depth is 224.3 cm -1 . The dissociation energies were found to be 40.19 cm -1 and 75.05 cm -1 for complexes of PN with ortho-H 2 and para-H 2 , respectively. Integral cross sections for rotational excitation in PN–H 2 collisions were calculated using the new PES and were found to be strongly dependent on the rotational level of the H 2 molecule. These new collisional data will be crucial to improve the estimation of PN abundance in the interstellar medium from observational spectra.

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

Twofold Andreev reflections and coherent transport in ferromagnetic semiconductor/d-wave superconductor/ferromagnetic semiconductor double tunneling junctions

Coherent transport in a ferromagnetic semiconductor (FS)/d-wave superconductor (SC)/FS structure with (110) interfaces is studied by extending Bogoliubov-de Gennes equation into eight components, in which the interband coupling of heavy and light hole bands in the FS, the strengths of potential scattering at the interfaces, and the mismatches in the effective mass and Fermi vector between the FS and SC are taken into account. Twofold Andreev reflections exist due to the existence of two bands in the FS, in which the incident hole and the two Andreev-reflected electrons, belonging to the different spin subbands, form twofold spin-singlet pairing states near the FS/SC interface. It is shown that due to the interplay of the SC with unconventional d-wave pairing symmetry and FS, the differential conductance and tunneling magnetoresistance exhibit an abundant dependence on not only the interband coupling in the FS but also the strengths of potential scattering at the interfaces. More importantly, the properties are found to be quite different from those in the FS/s-wave SC/FS structure with conventional pairing symmetry for the SC.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Fully-relativistic full-potential multiple scattering theory: A pathology-free scheme

The Green function plays an essential role in the Korringa–Kohn–Rostoker(KKR) multiple scattering method. In practice, it is constructed from the regular and irregular solutions of the local Kohn–Sham equation and robust methods exist for spherical potentials. However, when applied to a non-spherical potential, numerical errors from the irregular solutions give rise to pathological behaviors of the charge density at small radius. Here we present a full-potential implementation of the fully-relativistic KKR method to perform ab initio self-consistent calculation by directly solving the Dirac differential equations using the generalized variable phase (sine and cosine matrices) formalism Liu et al. (2016). The pathology around the origin is completely eliminated by carrying out the energy integration of the single-site Green function along the real axis. Here, by using an efficient pole-searching technique to identify the zeros of the well-behaved Jost matrices, we demonstrated that this scheme is numerically stable and computationally efficient, with speed comparable to the conventional contour energy integration method, while free of the pathology problem of the charge density. As an application, this method is utilized to investigate the crystal structures of polonium and their bulk properties, which is challenging for a conventional real-energy scheme. The noble metals are also calculated, both as a test of our method and to study the relativistic effects.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Reproducibility of protein x-ray diffuse scattering and potential utility for modeling atomic displacement parameters

Protein structure and dynamics can be probed using x-ray crystallography. Whereas the Bragg peaks are only sensitive to the average unit-cell electron density, the signal between the Bragg peaks—diffuse scattering—is sensitive to spatial correlations in electron-density variations. Although diffuse scattering contains valuable information about protein dynamics, the diffuse signal is more difficult to isolate from the background compared to the Bragg signal, and the reproducibility of diffuse signal is not yet well understood. We present a systematic study of the reproducibility of diffuse scattering from isocyanide hydratase in three different protein forms. Both replicate diffuse datasets and datasets obtained from different mutants were similar in pairwise comparisons (Pearson correlation coefficient ≥0.8). The data were processed in a manner inspired by previously published methods using custom software with modular design, enabling us to perform an analysis of various data processing choices to determine how to obtain the highest quality data as assessed using unbiased measures of symmetry and reproducibility. The diffuse data were then used to characterize atomic mobility using a liquid-like motions (LLM) model. This characterization was able to discriminate between distinct anisotropic atomic displacement parameter (ADP) models arising from different anisotropic scaling choices that agreed comparably with the Bragg data. Our results emphasize the importance of data reproducibility as a model-free measure of diffuse data quality, illustrate the ability of LLM analysis of diffuse scattering to select among alternative ADP models, and offer insights into the design of successful diffuse scattering experiments.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRSDate not supplied

Globally Optimal Band Structure for Thermoelectrics in Realistic Systems

One of the ultimate questions in the field of thermoelectrics is the optimal band structure for the figure of merit. The observation made here is that a linear band dispersion, of any dimension, under acoustic-phonon-deformation-potential scattering comprises the theoretical regimen for delivering boxcar transport distribution, which has been mathematically proven to deliver optimum figure of merit. This is guaranteed by the interplay of the energy-dependencies of groupvelocity and density of states of linear dispersion as well as the energy-behavior of deformation-potential scattering. Then linear dispersion, capped with optimum bandwidth and combined with provisions of Park et al, npj Comput. Mater. 7, 43 2021, is the globally optimal band structure for thermoelectricity.

Junsoo Park↗
DOE OSTI2023

Collisional excitation of C2H− by H2: New interaction potential and scattering calculations

Interstellar anions play an important role in astrochemistry as being tracers of the physical and chemical conditions in cold molecular clouds and circumstellar gas. The local thermodynamic equilibrium is generally not fulfilled in media where anions are detected and radiative and collisional data are required to model the observed lines. The C2H− anion has not yet been detected in the interstellar medium; however, collisional data could be used for non-LTE models that would help in identifying the most intense lines. For this purpose, we have computed the first 4D potential energy surface (PES) of the C2H−–H2 complex using an explicitly correlated coupled-cluster approach. The PES is characterized by a single deep minimum with a well-depth of 924.96 cm−1. From this interaction potential, we derived excitation cross sections and rate coefficients of C2H− induced by collisions with para- and ortho-H2. The results obtained for collisions with para-H2 are compared to previous calculations performed using a 2D-PES obtained from an average over H2 rotations.

Chemistry↗
DOE OSTI2016

Analysis of {sup 4}He+{sup 40}Ca and {sup 4}He+{sup 44}Ti scattering using different optical model potentials

Elastic scattering of {sup 4}He+{sup 40}Ca and {sup 4}He+{sup 44}Ti reactions at backward angles has been analyzed using two different models, microscopic and semimicroscopic folding potentials. The derived real potentials supplemented with phenomenological Woods–Saxon imaginary potentials, provide good agreement with the experimental data at energy E{sub c.m.} = 21.8 MeV without need to renormalize the potentials. Coupled channels calculations are used to extract the inelastic scattering cross section to the low-lying state 2+ (1.083 MeV) of {sup 44}Ti. The deformation length is obtained and compared with the electromagnetic measurement values as well as those obtained from previous studies.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2014

Electron impact ionization of cycloalkanes, aldehydes, and ketones

The theoretical calculations of electron impact total ionization cross section for cycloalkane, aldehyde, and ketone group molecules are undertaken from ionization threshold to 2 keV. The present calculations are based on the spherical complex optical potential formalism and complex scattering potential ionization contribution method. The results of most of the targets studied compare fairly well with the recent measurements, wherever available and the cross sections for many targets are predicted for the first time. The correlation between the peak of ionization cross sections with number of target electrons and target parameters is also reported. It was found that the cross sections at their maximum depend linearly with the number of target electrons and with other target parameters, confirming the consistency of the values reported here.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1977

Comment of fitting ab initio intermolecular potentials for scattering calculations

The angular dependence of the interaction between two rigid linear rotors is considered, and one of the two expansions in current use is shown to be inappropriate. Interpolation of tabulated radial interactions is also discussed, and numerical tests are presented which demonstrate the accuracy of Lagrange and spline algorithms as a function of the spacing between points.

Green, S.↗
DOE OSTI2014

A dynamical formulation of one-dimensional scattering theory and its applications in optics

We develop a dynamical formulation of one-dimensional scattering theory where the reflection and transmission amplitudes for a general, possibly complex and energy-dependent, scattering potential are given as solutions of a set of dynamical equations. By decoupling and partially integrating these equations, we reduce the scattering problem to a second order linear differential equation with universal initial conditions that is equivalent to an initial-value time-independent Schrödinger equation. We give explicit formulas for the reflection and transmission amplitudes in terms of the solution of either of these equations and employ them to outline an inverse-scattering method for constructing finite-range potentials with desirable scattering properties at any prescribed wavelength. In particular, we construct optical potentials displaying threshold lasing, antilasing, and unidirectional invisibility. -- Highlights: • Proposes a dynamical theory of scattering in one dimension. • Derives and solves dynamical equations for scattering data. • Gives a new inverse scattering prescription. • Constructs optical potentials with desired scattering properties.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Scattering theory with path integrals

Starting from well-known expressions for the T-matrix and its derivative in standard nonrelativistic potential scattering, I rederive recent path-integral formulations due to Efimov and Barbashov et al. Some new relations follow immediately.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Strong spin-orbit interaction and quadratic temperature dependence of electron-phonon scattering in disorder V{sub 75}X{sub 25} (X = Pd, Al) alloys at low temperature

The results of a comprehensive study of weak electron localization (WEL) and electron-electron interaction (EEI) effects in disordered V{sub 75}X{sub 25} (X = Pd, Al) alloys has been reported. The resistivity in absence of magnetic field shows a minimum at temperature T = T{sub m} and follows T{sup 1/2} law within the temperature range 5 K ≤ T ≤ T{sub m}, which suggests predominant EEI effect. Magnetoresistivity is positive due to strong spin-orbit interaction. The dephasing scattering time is dominated by the electron-phonon scattering. The electron-phonon scattering rate shows quadratic temperature dependence behavior, which is explained by the theory of incomplete dragging at the random scattering potential by phonons. The zero temperature scattering time strongly depends on the disorder and its magnitude decreases with increasing disorder.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

First-principles mode-by-mode analysis for electron-phonon scattering channels and mean free path spectra in GaAs

We present a first-principles framework to investigate the electron scattering channels and transport properties for polar materials by combining the exact solution of the linearized electron-phonon (e-ph) Boltzmann transport equation in its integral-differential form associated with the e-ph coupling matrices obtained from the polar Wannier interpolation scheme. No ad hoc parameter is required throughout this calculation, and GaAs, a well-studied polar material, is used as an example to demonstrate this method. In this work, the long-range and short-range contributions as well as the intravalley and intervalley transitions in the e-ph interactions (EPIs) have been quantitatively addressed. Promoted by such mode-by-mode analysis, we find that in GaAs, the piezoelectric scattering is comparable to deformation-potential scattering for electron scatterings by acoustic phonons in EPI even at room temperature, and it makes a significant contribution to mobility. Furthermore, we achieved good agreement with experimental data for the mobility, and we identified that electrons with mean free paths between 130 and 210 nm provide the dominant contribution to the electron transport at 300 K. As a result, such information provides a deeper understanding of the electron transport in GaAs, and the presented framework can be readily applied to other polar materials.

36 MATERIALS SCIENCE↗
NASA NTRS1997

Re-Analysis of the Solar Phase Curves of the Icy Galilean Satellites

Re-analysis of the solar phase curves of the icy Galilean satellites demonstrates that the quantitative results are dependent on the single particle scattering function incorporated into the photometric model; however, the qualitative properties are independent. The results presented here show that the general physical characteristics predicted by a Hapke model (B. Hapke, 1986, Icarus 67, 264-280) incorporating a two parameter double Henyey-Greenstein scattering function are similar to the predictions given by the same model incorporating a three parameter double Henyey-Greenstein scattering function as long as the data set being modeled has adequate coverage in phase angle. Conflicting results occur when the large phase angle coverage is inadequate. Analysis of the role of isotropic versus anisotropic multiple scattering shows that for surfaces as bright as Europa the two models predict very similar results over phase angles covered by the data. Differences arise only at those phase angles for which there are no data. The single particle scattering behavior between the leading and trailing hemispheres of Europa and Ganymede is commensurate with magnetospheric alterations of their surfaces. Ion bombardment will produce more forward scattering single scattering functions due to annealing of potential scattering centers within regolith particles (N. J. Sack et al., 1992, Icarus 100, 534-540). Both leading and trailing hemispheres of Europa are consistent with a high porosity model and commensurate with a frost surface. There are no strong differences in predicted porosity between the two hemispheres of Callisto, both are consistent with model porosities midway between that deduced for Europa and the Moon. Surface roughness model estimates predict that surface roughness increases with satellite distance from Jupiter, with lunar surface roughness values falling midway between those measured for Ganymede and Callisto. There is no obvious variation in predicted surface roughness with hemisphere for any of the Galilean satellites.

Domingue, Deborah↗