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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

The screening effects of the screened exchange hybrid functional in surface systems: A case study on the CO/Pt(111) problem

The screened exchange (sX) hybrid functional has been widely used in computational material science. Although it has widely been studied in bulk systems, less is known about its functional behavior in surface systems which are crucial to many technologies such as materials synthesis and nano-electronic devices. Assessing the screening dependent functional behaviors in the surface systems is therefore important for its application in such systems. In this work, we investigate the screening effects of the sX in CO adsorption on Pt(111) surface. The differences between the sX and Heyd-Scuseria-Ernzerhof (HSE06) hybrid functionals, and the effects of screening parameters are studied. The screening has two effects: first, the HOMO-LUMO gap is screening dependent. This affects the site preference most significantly. In this work, atop adsorption of CO/Pt(111) is predicted by the hybrid functionals with screened exchange potential. The sX(1.44) gives the largest HOMO-LUMO gap for the isolated CO molecule. The adsorption energy difference between the atop and fcc site is also the largest by the sX(1.44) which is explained by the reduced metal d states to the CO 2π* state back-donation, with stronger effect for the fcc adsorption than for the atop adsorption; second, the adsorption energy is screening dependent. This can be seen by comparing the sX(2.38) and HSE06 which have different screening strengths. They show similar surface band structures for the CO adsorption but different adsorption energies, which is explained by the stronger CO 5σ state to the metal d states donation or the effectively screened Pauli repulsion. This work underlines the screening strength as a main difference between sX and HSE06, as well as an important hybrid functional parameter for surface calculation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Large electron screening effect in different environments

Electron screening effect was studied in the {sup 1}H({sup 7}Li,α){sup 4}He, {sup 1}H({sup 11}B,α){sup 4}He and {sup 1}H({sup 19}F,αγ){sup 16}O reactions in inverse kinematics on different hydrogen implanted targets. Results show large electron screening potentials strongly dependent on the proton number Z of the projectile.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2016

Screening effects due to carrier doping on valley relaxation in transition metal dichalcogenide monolayers

This work theoretically investigated the mechanism of valley polarization relaxation in monolayers of transition metal dichalcogenides, focusing on the exchange interactions between electrons and holes. In particular, we elucidated the effects of screening resulting from carrier doping on valley depolarization dynamics. The results show that the valley relaxation time is highly dependent on the extent of carrier doping. In addition, a finite degree of doping is predicted to induce additional valley relaxation temperature dependence at low temperatures, an effect that is absent at zero doping. Our calculation results suggest the possibility of increasing the valley relaxation time by tuning carrier doping, which could present a means of manipulating the valley degrees of freedom.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Determination of Plasma Screening Effects for Thermonuclear Reactions in Laser-generated Plasmas

Due to screening effects, nuclear reactions in astrophysical plasmas may behave differently than in the laboratory. The possibility to determine the magnitude of these screening effects in colliding laser-generated plasmas is investigated theoretically, having as a starting point a proposed experimental setup with two laser beams at the Extreme Light Infrastructure facility. A laser pulse interacting with a solid target produces a plasma through the Target Normal Sheath Acceleration scheme, and this rapidly streaming plasma (ion flow) impacts a secondary plasma created by the interaction of a second laser pulse on a gas jet target. We model this scenario here and calculate the reaction events for the astrophysically relevant reaction {sup 13}C({sup 4}He, n ){sup 16}O. We find that it should be experimentally possible to determine the plasma screening enhancement factor for fusion reactions by detecting the difference in reaction events between two scenarios of ion flow interacting with the plasma target and a simple gas target. This provides a way to evaluate nuclear reaction cross-sections in stellar environments and can significantly advance the field of nuclear astrophysics.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Electron screening effect in (p,n) and (p,γ) reactions

To investigate the electron screening effect we compared γ-ray and neutron yields in different metals and insulators (Mn, V and Cd – metals and MnO, VO{sub 2} and CdO – insulators) for the proton induced nuclear reactions {sup 55}Mn(p,n){sup 55}Fe, {sup 55}Mn(p,γ){sup 56}Fe, {sup 113}Cd(p,n){sup 113}In and {sup 51}V(p,γ){sup 52}Cr. We also looked for shifts in resonance energy for metallic compared to insulator targets.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2015

Relativistic corrections for screening effects on the energies of hydrogen-like atoms embedded in plasmas

The influence of relativistic and plasma screening effects on energies of hydrogen-like atoms embedded in plasmas has been studied. The Dirac equation with a more general exponential cosine screened potential has been solved numerically and perturbatively, by employing the direct perturbation theory. Properties of spectra corresponding to bound states and to different sets of the potential parameters have been studied both in nonrelativistic and relativistic approximations. Binding energies, fine-structure splittings, and relativistic energy shifts have been determined as functions of parameters of the potential. The results have been compared with the ones known from the literature.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2013

The screening effects of carbon nanotube arrays and its field emission optimum density

In order to investigate the field emission optimum density of carbon nanotube (CNT) array, the screening effects of CNT array have been studied. It has been shown that the electric field in the vicinity of an individual nanotube of array can be notable distorted due to the screening action of the surrounding neighbors. The optimum normalized spacing s/l(as referred to the length) for the maximum emission current is inversely proportional to aspect ratio l/r and electric field strength for CNT arrays with a fixed dimension.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Robustness of electronic screening effects in electron spectroscopies: Example of V 2 O 5

In bulk and low-dimensional extended systems, the screening of excitations by the electron cloud is a key feature governing spectroscopic properties. Widely used computational approaches, especially in the framework of many-body perturbation theory, such as the GW approximation and the resulting approximate Bethe-Salpeter equation, are explicitly formulated in terms of the screened Coulomb interaction. In the present work, we explore the effect of screening in absorption and electron energy loss spectroscopy, concentrating on the effect of local distortions on the screening and elucidating the resulting changes in the various spectra. Using the layered bulk oxide V 2 O 5 as prototype material, we show in which way local distortions affect the screening, and in which way changes in the screening impact electron energy loss and absorption spectra including excitons. We highlight cancellations that make many-body effects in the spectra very robust with respect to structural modifications, while the band structure undergoes significant changes and the nature of the excitations may also be affected. Here, this yields insight concerning the structure-properties relations that are crucial for the use of V 2 O 5 as energy storage material, and more generally, that may be used to optimize the analysis and the calculation of electronic spectra in complex materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Enhancement of Photoconductivity by Carrier Screening Effect in n-GaSb/InAs/p-GaSb Heterostructure with Single Deep Quantum Well

n-GaSb/n-InAs/p-GaSb heterostructure with a single InAs QW was grown for the first time by MOVPE. Photocurrent spectra were obtained at reverse bias in the range from 0 to 0.8 V. It was shown that the photocurrent increases nonlinearly. The maximum of differential photoconductivity is archived at low applied voltage up to 0.2 V. This effect was explained by electrostatic screening of electrons localized in QW.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Plasma screening effects on the energies of hydrogen atom under the influence of velocity-dependent potential

In order to examine the plasma screening and velocity-dependent potential effects on the hydrogen atom, the Schrödinger equation including a more general exponential cosine screened Coulomb and velocity-dependent potential is solved numerically in the framework asymptotic iteration method. The more general exponential cosine screened Coulomb potential is used to model Debye and quantum plasma for the specific values of the parameters in its structure. However, in order to examine effects of velocity-dependent potential on energy values of hydrogen atom in Debye and quantum plasma, the isotropic form factor of velocity-dependent potential is given as harmonic oscillator type, ρ(r)=ρ{sub o}r{sup 2}. Then, the energies of s and p states are calculated numerically without any approximation. In order to investigate thoroughly plasma screening effects and contribution of velocity-dependent potential on energy values of hydrogen atom, the corresponding calculations are carried out by using different values of parameters of more general exponential cosine screened Coulomb potential and isotropic dependence, results of which are discussed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Mapping the gas density with the kinematic Sunyaev-Zel’dovich and patchy screening effects: A self-consistent comparison

The secondary anisotropies of the cosmic microwave background (CMB) provide a wealth of astrophysical and cosmological information. Pairing measurements of the CMB temperature map obtained by DR5 of the Atacama Cosmology Telescope (ACT) with the imaging survey conducted by the Dark Energy Spectroscopic Instrument for the purposes of target selection, DECaLS DR9, we investigate two effects that are sensitive to the gas density 𝜏: kinematic Sunyaev-Zel’dovich (kSZ) and patchy screening or anisotropic screening (resulting from the Thomson scattering of CMB photons away from the line-of-sight by free electrons). In particular, we measure the stacked profiles of the gas density around luminous red galaxies (LRGs) at a mean redshift of 𝑧 ≈ 0.7. We detect the kSZ signal at 7.2⁢𝜎, and we find a signal at ∼ 4.1⁢𝜎 for the patchy screening estimator, which is in excess relative to the kSZ signal. We attribute this excess to contamination from CMB lensing. Here, we demonstrate the effect of lensing using 𝑁-body simulations, and we show that the screening signal is dominated by it. Accounting for lensing, our measurement places a 95% upper bound on the optical depth of the Extended DESI LRG sample of 𝜏 < 2.5 10 −4 for a mean value of the sample of 𝜏 ≈ 1.6 10 −4 . Furthermore, via hydro simulations, we show that the underlying optical depth signal measured by both effects (after removing the CMB lensing contribution) is in perfect agreement when adopting either a compensated aperture photometry (CAP) filter or a high-pass filter. Consistent with previous measurements, we see evidence for excess baryonic feedback around DESI LRGs in the patchy screening measurement. In the future, when both effects can be measured with high signal-to-noise, one can measure the amplitude ratio between them, which is proportional to the root-mean-square velocity of the host halo sample, and even place constraints on velocity-sensitive models such as modified gravity and phantom dark energy.

Astrophysical & cosmological simulations↗
DOE OSTI2014

Corrections for Exchange and Screening Effects in Low-energy Beta Decays

The beta spectra of {sup 241}Pu and {sup 63}Ni have been recently measured using metallic magnetic calorimeters. This powerful experimental technique allows theoretical beta spectra calculations to be tested at low energy with an accuracy never before achievable. Their comparison with classical beta calculations exhibits a significant deviation below 4 keV for {sup 241}Pu and 8 keV for {sup 63}Ni. The atomic exchange effect explains the main part of this deviation in the {sup 63}Ni beta spectrum. This effect has a significant contribution, equivalent to the magnitude of the screening, in the {sup 241}Pu beta spectrum.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2014

Screening effects in ferroelectric resistive switching of BiFeO{sub 3} thin films

We investigate ferroelectric resistive switching in BiFeO{sub 3} thin films by performing local conductivity measurements. By comparing conduction characteristics at artificially up-polarized domains with those at as-grown down-polarized domains, the change in resistance is attributed to the modification of the electronic barrier height at the interface with the electrodes, upon the reversal of the electrical polarization. We also study the effect of oxygen vacancies on the observed conduction and we propose the existence of a different screening mechanism for up and down polarized domains.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Final Report : Experiments and Theory on Nonlinear Wave Couplings and the Saltpeter Screening Effect

This Final Technical Report gives a brief overview of the apparatus upgrades, experimental results, and theory development which was funded by DOE grant DE-SC0008693 from 1-Aug-2012 to 31-Jul-2018. Experiments were performed on the "IV" apparatus, which contains un-neutralized Mg+ ion plasmas in a 3.Tesla magnetic field, with sophisticated laser diagnostics and control. The apparatus upgrade utilized a 4-channel absolute WaveMeter, with feedback control to stabilize the laser frequencies, enabling ultra-cold, highly-correlated plasma states. The Saltpeter enhancement of collisionality due to plasma correlations was verified experimentally, ruling out competing "dynamical screening" theories. This represents the only quantitative experimental tests of the Saltpeter enhancement, which is incorporated into all models of stellar nucleosynthesis. In closely related work, quantitative measurements of cyclotron modes for majority and minority ion species were obtained, verifying the theoretically-predicted dependence on the plasma electric field. Substantial experimental and theoretical work was devoted to understanding the (parametric) decay of large-amplitude plasma waves into longer-wavelength plasma waves. Here, there are simple "fluid theory" predictions, but the experimentally observed (dominant) process depends on subtle "kinetic" effects due to particles trapped in the wave-fields. The theory of this novel instability was augmented by several types of simulations, which are in broad agreement with the experiments. This research formed the basis for two Ph.D. theses, and also included undergraduate trainees. A list of journal publications is provided, in which the detailed scientific results are described.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2017

Environmental Screening Effects in 2D Materials: Renormalization of the Bandgap, Electronic Structure, and Optical Spectra of Few-Layer Black Phosphorus

Few-layer black phosphorus has recently emerged as a potential 2D semiconductor, notable for its widely tunable bandgap, highly anisotropic properties, and theoretically predicted large exciton binding energies. To avoid degradation, it has become common practice to encapsulate black phosphorus devices. It is generally assumed that this encapsulation does not qualitatively affect their optical properties. In this work, we show that the contrary is true. We have performed ab initio GW and GW plus Bethe–Salpeter equation (GW-BSE) calculations to determine the quasiparticle (QP) band structure and optical spectrum of one-layer (1L) through four-layer (4L) black phosphorus, with and without encapsulation between hexagonal boron nitride and sapphire. We show that black phosphorus is exceptionally sensitive to environmental screening. Encapsulation reduces the exciton binding energy in 1L by as much as 70% and completely eliminates the presence of a bound exciton in the 4L structure. The reduction in the exciton binding energies is offset by a similarly large renormalization of the QP bandgap so that the optical gap remains nearly unchanged, yet the nature of the excited states and the qualitative features of the absorption spectrum change dramatically.

2D materials↗