Ion response to relativistic electron bunches in the blowout regime of laser-plasma accelerators.

PubMed

Popov, K I; Rozmus, W; Bychenkov, V Yu; Naseri, N; Capjack, C E; Brantov, A V

2010-11-05

The ion response to relativistic electron bunches in the so called bubble or blowout regime of a laser-plasma accelerator is discussed. In response to the strong fields of the accelerated electrons the ions form a central filament along the laser axis that can be compressed to densities 2 orders of magnitude higher than the initial particle density. A theory of the filament formation and a model of ion self-compression are proposed. It is also shown that in the case of a sharp rear plasma-vacuum interface the ions can be accelerated by a combination of three basic mechanisms. The long time ion evolution that results from the strong electrostatic fields of an electron bunch provides a unique diagnostic of laser-plasma accelerators.

A simulation study of radial expansion of an electron beam injected into an ionospheric plasma

NASA Technical Reports Server (NTRS)

Koga, J.; Lin, C. S.

1994-01-01

Injections of nonrelativistic electron beams from a finite equipotential conductor into an ionospheric plasma have been simulated using a two-dimensional electrostatic particle code. The purpose of the study is to survey the simulation parameters for understanding the dependence of beam radius on physical variables. The conductor is charged to a high potential when the background plasma density is less than the beam density. Beam electrons attracted by the charged conductor are decelerated to zero velocity near the stagnation point, which is at a few Debye lengths from the conductor. The simulations suggest that the beam electrons at the stagnation point receive a large transverse kick and the beam expands radially thereafter. The buildup of beam electrons at the stagnation point produces a large electrostatic force responsible for the transverse kick. However, for the weak charging cases where the background plasma density is larger than the beam density, the radial expansion mechanism is different; the beam plasma instability is found to be responsible for the radial expansion. The simulations show that the electron beam radius for high spacecraft charging cases is of the order of the beam gyroradius, defined as the beam velocity divided by the gyrofrequency. In the weak charging cases, the beam radius is only a fraction of the beam gyroradius. The parameter survey indicates that the beam radius increases with beam density and decreases with magnetic field and beam velocity. The beam radius normalized by the beam gyroradius is found to scale according to the ratio of the beam electron Debye length to the ambient electron Debye length. The parameter dependence deduced would be useful for interpreting the beam radius and beam density of electron beam injection experiments conducted from rockets and the space shuttle.

Single-particle energies and density of states in density functional theory

NASA Astrophysics Data System (ADS)

van Aggelen, H.; Chan, G. K.-L.

2015-07-01

Time-dependent density functional theory (TD-DFT) is commonly used as the foundation to obtain neutral excited states and transition weights in DFT, but does not allow direct access to density of states and single-particle energies, i.e. ionisation energies and electron affinities. Here we show that by extending TD-DFT to a superfluid formulation, which involves operators that break particle-number symmetry, we can obtain the density of states and single-particle energies from the poles of an appropriate superfluid response function. The standard Kohn- Sham eigenvalues emerge as the adiabatic limit of the superfluid response under the assumption that the exchange- correlation functional has no dependence on the superfluid density. The Kohn- Sham eigenvalues can thus be interpreted as approximations to the ionisation energies and electron affinities. Beyond this approximation, the formalism provides an incentive for creating a new class of density functionals specifically targeted at accurate single-particle eigenvalues and bandgaps.

Characterization of Air Particles Giving False Responses with Biological Detectors

DTIC Science & Technology

1975-07-01

Particle size distril)ution of SM particles 63 20- Scanning electron micrographs of typical aggregates of 21. SM bacteria 64 22. Scanning electron...for calcite (density = 2.75) were recalculated for bacteria (density ca 1.15). Both sets of size data are plotted in figure 13. The particle sizes given...Preceding page blank -23- Table 2. Particulate Substances Giving a CL Response >10 mV Algae Disodium phosphate Kelp Dandruff Sheep manure Lemon powder

Electron-density-sensitive Line Ratios of Fe XIII– XVI from Laboratory Sources Compared to CHIANTI

NASA Astrophysics Data System (ADS)

Weller, M. E.; Beiersdorfer, P.; Soukhanovskii, V. A.; Scotti, F.; LeBlanc, B. P.

2018-02-01

We present electron-density-sensitive line ratios for Fe XIII– XVI measured in the spectral wavelength range of 200–440 Å and an electron density range of (1–4) × 1013 cm‑3. The results provide a test at the high-density limit of density-sensitive line ratios useful for astrophysical studies. The measurements were performed on the National Spherical Torus Experiment-Upgrade, where electron densities were measured independently by the laser Thomson scattering diagnostic. Spectra were collected with a flat-field grazing-incidence spectrometer, which provided a spectral resolution of up to 0.3 Å, i.e., high resolution across the broad wavelength range. The response of the instrument was relatively calibrated using spectroscopic techniques in order to improve accuracy. The line ratios are compared to other laboratory sources and the latest version of CHIANTI (8.0.2), and an agreement within 30% is found.

Relations among several nuclear and electronic density functional reactivity indexes

NASA Astrophysics Data System (ADS)

Torrent-Sucarrat, Miquel; Luis, Josep M.; Duran, Miquel; Toro-Labbé, Alejandro; Solà, Miquel

2003-11-01

An expansion of the energy functional in terms of the total number of electrons and the normal coordinates within the canonical ensemble is presented. A comparison of this expansion with the expansion of the energy in terms of the total number of electrons and the external potential leads to new relations among common density functional reactivity descriptors. The formulas obtained provide explicit links between important quantities related to the chemical reactivity of a system. In particular, the relation between the nuclear and the electronic Fukui functions is recovered. The connection between the derivatives of the electronic energy and the nuclear repulsion energy with respect to the external potential offers a proof for the "Quantum Chemical le Chatelier Principle." Finally, the nuclear linear response function is defined and the relation of this function with the electronic linear response function is given.

A quantum molecular similarity analysis of changes in molecular electron density caused by basis set flotation and electric field application

NASA Astrophysics Data System (ADS)

Simon, Sílvia; Duran, Miquel

1997-08-01

Quantum molecular similarity (QMS) techniques are used to assess the response of the electron density of various small molecules to application of a static, uniform electric field. Likewise, QMS is used to analyze the changes in electron density generated by the process of floating a basis set. The results obtained show an interrelation between the floating process, the optimum geometry, and the presence of an external field. Cases involving the Le Chatelier principle are discussed, and an insight on the changes of bond critical point properties, self-similarity values and density differences is performed.

Density functional and theoretical study of the temperature and pressure dependency of the plasmon energy of solids

DOE Office of Scientific and Technical Information (OSTI.GOV)

Attarian Shandiz, M., E-mail: mohammad.attarianshandiz@mail.mcgill.ca; Gauvin, R.

The temperature and pressure dependency of the volume plasmon energy of solids was investigated by density functional theory calculations. The volume change of crystal is the major factor responsible for the variation of valence electron density and plasmon energy in the free electron model. Hence, to introduce the effect of temperature and pressure for the density functional theory calculations of plasmon energy, the temperature and pressure dependency of lattice parameter was used. Also, by combination of the free electron model and the equation of state based on the pseudo-spinodal approach, the temperature and pressure dependency of the plasmon energy wasmore » modeled. The suggested model is in good agreement with the results of density functional theory calculations and available experimental data for elements with the free electron behavior.« less

Multi-scale transport in the DIII-D ITER baseline scenario with direct electron heating and projection to ITER

DOE Office of Scientific and Technical Information (OSTI.GOV)

Grierson, B. A.; Staebler, G. M.; Solomon, W. M.

Multi-scale fluctuations measured by turbulence diagnostics spanning long and short wavelength spatial scales impact energy confinement and the scale-lengths of plasma kinetic profiles in the DIII-D ITER baseline scenario with direct electron heating. Contrasting discharge phases with ECH + neutral beam injection (NBI) and NBI only at similar rotation reveal higher energy confinement and lower fluctuations when only NBI heating is used. Modeling of the core transport with TGYRO using the TGLF turbulent transport model and NEO neoclassical transport reproduces the experimental profile changes upon application of direct electron heating and indicates that multi-scale transport mechanisms are responsible for changesmore » in the temperature and density profiles. Intermediate and high-k fluctuations appear responsible for the enhanced electron thermal flux, and intermediate-k electron modes produce an inward particle pinch that increases the inverse density scale length. Projection to ITER is performed with TGLF and indicates a density profile that has a finite scale length due to intermediate-k electron modes at low collisionality and increases the fusion gain. Finally, for a range of E×B shear, the dominant mechanism that increases fusion performance is suppression of outward low-k particle flux and increased density peaking.« less

Multi-scale transport in the DIII-D ITER baseline scenario with direct electron heating and projection to ITER

DOE PAGES

Grierson, B. A.; Staebler, G. M.; Solomon, W. M.; ...

2018-02-01

Multi-scale fluctuations measured by turbulence diagnostics spanning long and short wavelength spatial scales impact energy confinement and the scale-lengths of plasma kinetic profiles in the DIII-D ITER baseline scenario with direct electron heating. Contrasting discharge phases with ECH + neutral beam injection (NBI) and NBI only at similar rotation reveal higher energy confinement and lower fluctuations when only NBI heating is used. Modeling of the core transport with TGYRO using the TGLF turbulent transport model and NEO neoclassical transport reproduces the experimental profile changes upon application of direct electron heating and indicates that multi-scale transport mechanisms are responsible for changesmore » in the temperature and density profiles. Intermediate and high-k fluctuations appear responsible for the enhanced electron thermal flux, and intermediate-k electron modes produce an inward particle pinch that increases the inverse density scale length. Projection to ITER is performed with TGLF and indicates a density profile that has a finite scale length due to intermediate-k electron modes at low collisionality and increases the fusion gain. Finally, for a range of E×B shear, the dominant mechanism that increases fusion performance is suppression of outward low-k particle flux and increased density peaking.« less

Multi-scale transport in the DIII-D ITER baseline scenario with direct electron heating and projection to ITER

NASA Astrophysics Data System (ADS)

Grierson, B. A.; Staebler, G. M.; Solomon, W. M.; McKee, G. R.; Holland, C.; Austin, M.; Marinoni, A.; Schmitz, L.; Pinsker, R. I.; DIII-D Team

2018-02-01

Multi-scale fluctuations measured by turbulence diagnostics spanning long and short wavelength spatial scales impact energy confinement and the scale-lengths of plasma kinetic profiles in the DIII-D ITER baseline scenario with direct electron heating. Contrasting discharge phases with ECH + neutral beam injection (NBI) and NBI only at similar rotation reveal higher energy confinement and lower fluctuations when only NBI heating is used. Modeling of the core transport with TGYRO using the TGLF turbulent transport model and NEO neoclassical transport reproduces the experimental profile changes upon application of direct electron heating and indicates that multi-scale transport mechanisms are responsible for changes in the temperature and density profiles. Intermediate and high-k fluctuations appear responsible for the enhanced electron thermal flux, and intermediate-k electron modes produce an inward particle pinch that increases the inverse density scale length. Projection to ITER is performed with TGLF and indicates a density profile that has a finite scale length due to intermediate-k electron modes at low collisionality and increases the fusion gain. For a range of E × B shear, the dominant mechanism that increases fusion performance is suppression of outward low-k particle flux and increased density peaking.

A dynamic model of the radiation-belt electron phase-space density based on POLAR/HIST measurements

NASA Astrophysics Data System (ADS)

Vassiliadis, D.; Green, J. C.

2007-12-01

The response of the energetic-electron phase-space density (PSD) in the radiation belts is subject to a delicate combination of acceleration and loss processes which are strongly determined by the magnetospheric configuration and field disturbance level. We quantify the response of the density to stormtime fields as observed by the HIST detector on board POLAR. Several distinct modes are identified, characterized by peak second- and third- adiabatic invariants and peak delay time. The modes represent quasiadiabatic transport due to ring current activity; high L* (~6), day-long acceleration linked to ULF wave-particle interaction; and low-L* (~3), minute- to hour-long acceleration interpreted to be due to transient inductive fields or VLF wave-particle interaction. The net transport due to these responses is not always or everywhere diffusive, therefore we quantify the degree of departure from diffusive transport for specific storm intervals and radial ranges. Taken together the response modes comprise a dynamic, nonlinear model which allows us to better understand the historic variability of the high-energy tail of the electron distribution in the inner magnetosphere.

Local representation of the electronic dielectric response function

DOE PAGES

Lu, Deyu; Ge, Xiaochuan

2015-12-11

We present a local representation of the electronic dielectric response function, based on a spatial partition of the dielectric response into contributions from each occupied Wannier orbital using a generalized density functional perturbation theory. This procedure is fully ab initio, and therefore allows us to rigorously define local metrics, such as “bond polarizability,” on Wannier centers. We show that the locality of the bare response function is determined by the locality of three quantities: Wannier functions of the occupied manifold, the density matrix, and the Hamiltonian matrix. Furthermore, in systems with a gap, the bare dielectric response is exponentially localized,more » which supports the physical picture of the dielectric response function as a collection of interacting local responses that can be captured by a tight-binding model.« less

Empirical model for the electron density peak height disturbance in response to solar wind conditions

NASA Astrophysics Data System (ADS)

Blanch, E.; Altadill, D.

2009-04-01

Geomagnetic storms disturb the quiet behaviour of the ionosphere, its electron density and the electron density peak height, hmF2. Many works have been done to predict the variations of the electron density but few efforts have been dedicated to predict the variations the hmF2 under disturbed helio-geomagnetic conditions. We present the results of the analyses of the F2 layer peak height disturbances occurred during intense geomagnetic storms for one solar cycle. The results systematically show a significant peak height increase about 2 hours after the beginning of the main phase of the geomagnetic storm, independently of both the local time position of the station at the onset of the storm and the intensity of the storm. An additional uplift is observed in the post sunset sector. The duration of the uplift and the height increase are dependent of the intensity of the geomagnetic storm, the season and the local time position of the station at the onset of the storm. An empirical model has been developed to predict the electron density peak height disturbances in response to solar wind conditions and local time which can be used for nowcasting and forecasting the hmF2 disturbances for the middle latitude ionosphere. This being an important output for EURIPOS project operational purposes.

Uncovering the nonadiabatic response of geosynchronous electrons to geomagnetic disturbance

USGS Publications Warehouse

Gannon, Jennifer; Elkington, Scot R.; Onsager, Terrance G.

2012-01-01

We describe an energy spectrum method for scaling electron integral flux, which is measured at a constant energy, to phase space density at a constant value of the first adiabatic invariant which removes much of the variation due to reversible adiabatic effects. Applying this method to nearly a solar cycle (1995 - 2006) of geosynchronous electron integral flux (E>2.0MeV) from the GOES satellites, we see that much of the diurnal variation in electron phase space density at constant energy can be removed by the transformation to phase space density at constant μ (4000 MeV/G). This allows us a clearer picture of underlying non-adiabatic electron population changes due to geomagnetic activity. Using scaled phase space density, we calculate the percentage of geomagnetic storms resulting in an increase, decrease or no change in geosynchronous electrons as 38%, 7%, and 55%, respectively. We also show examples of changes in the electron population that may be different than the unscaled fluxes alone suggest. These examples include sudden electron enhancements during storms which appear during the peak of negative Dst for μ-scaled phase space density, contrary to the slow increase seen during the recovery phase for unscaled phase space density for the same event.

Thermodynamic responses of electronic systems.

PubMed

Franco-Pérez, Marco; Ayers, Paul W; Gázquez, José L; Vela, Alberto

2017-09-07

We present how the framework of the temperature-dependent chemical reactivity theory can describe the panorama of different types of interactions between an electronic system and external reagents. The key reactivity indicators are responses of an appropriate state function (like the energy or grand potential) to the variables that determine the state of the system (like the number of electrons/chemical potential, external potential, and temperature). We also consider the response of the average electron density to appropriate perturbations. We present computable formulas for these reactivity indicators and discuss their chemical utility for describing electronic, electrostatic, and thermal changes associated with chemical processes.

Thermodynamic responses of electronic systems

NASA Astrophysics Data System (ADS)

Franco-Pérez, Marco; Ayers, Paul W.; Gázquez, José L.; Vela, Alberto

2017-09-01

We present how the framework of the temperature-dependent chemical reactivity theory can describe the panorama of different types of interactions between an electronic system and external reagents. The key reactivity indicators are responses of an appropriate state function (like the energy or grand potential) to the variables that determine the state of the system (like the number of electrons/chemical potential, external potential, and temperature). We also consider the response of the average electron density to appropriate perturbations. We present computable formulas for these reactivity indicators and discuss their chemical utility for describing electronic, electrostatic, and thermal changes associated with chemical processes.

Electron-density-sensitive Line Ratios of Fe xiii– xvi from Laboratory Sources Compared to CHIANTI

DOE PAGES

Weller, M. E.; Beiersdorfer, P.; Soukhanovskii, V. A.; ...

2018-02-15

We present electron-density-sensitive line ratios for Fe xiii– xvi measured in the spectral wavelength range of 200–440 Å and an electron density range of (1-4) × 10 13 cm -3. The results provide a test at the high-density limit of density-sensitive line ratios useful for astrophysical studies. The measurements were performed on the National Spherical Torus Experiment-Upgrade, where electron densities were measured independently by the laser Thomson scattering diagnostic. Spectra were collected with a flat-field grazing-incidence spectrometer, which provided a spectral resolution of up to 0.3 Å, i.e., high resolution across the broad wavelength range. The response of the instrumentmore » was relatively calibrated using spectroscopic techniques in order to improve accuracy. Lastly, the line ratios are compared to other laboratory sources and the latest version of CHIANTI (8.0.2), and an agreement within 30% is found.« less

Electron-density-sensitive Line Ratios of Fe xiii– xvi from Laboratory Sources Compared to CHIANTI

DOE Office of Scientific and Technical Information (OSTI.GOV)

Weller, M. E.; Beiersdorfer, P.; Soukhanovskii, V. A.

We present electron-density-sensitive line ratios for Fe xiii– xvi measured in the spectral wavelength range of 200–440 Å and an electron density range of (1-4) × 10 13 cm -3. The results provide a test at the high-density limit of density-sensitive line ratios useful for astrophysical studies. The measurements were performed on the National Spherical Torus Experiment-Upgrade, where electron densities were measured independently by the laser Thomson scattering diagnostic. Spectra were collected with a flat-field grazing-incidence spectrometer, which provided a spectral resolution of up to 0.3 Å, i.e., high resolution across the broad wavelength range. The response of the instrumentmore » was relatively calibrated using spectroscopic techniques in order to improve accuracy. Lastly, the line ratios are compared to other laboratory sources and the latest version of CHIANTI (8.0.2), and an agreement within 30% is found.« less

Modeling ultrafast solvated electronic dynamics using time-dependent density functional theory and polarizable continuum model.

PubMed

Liang, Wenkel; Chapman, Craig T; Ding, Feizhi; Li, Xiaosong

2012-03-01

A first-principles solvated electronic dynamics method is introduced. Solvent electronic degrees of freedom are coupled to the time-dependent electronic density of a solute molecule by means of the implicit reaction field method, and the entire electronic system is propagated in time. This real-time time-dependent approach, incorporating the polarizable continuum solvation model, is shown to be very effective in describing the dynamical solvation effect in the charge transfer process and yields a consistent absorption spectrum in comparison to the conventional linear response results in solution. © 2012 American Chemical Society

Marshall N. Rosenbluth Outstanding Doctoral Thesis Award Talk: Simultaneous Measurement of Electron Temperature and Density Fluctuations in the Core of DIII-D Plasmas

NASA Astrophysics Data System (ADS)

White, A. E.

2009-11-01

Multi-field fluctuation measurements provide opportunities for rigorous comparison between experiment and nonlinear gyrokinetic turbulence simulations. A unique set of diagnostics on DIII-D allows for simultaneous study of local, long-wavelength (0 < kθρs< 0.5) electron temperature and density fluctuations in the core plasma (0.4 < ρ< 0.8). Previous experiments in L-mode indicate that normalized electron temperature fluctuation levels (40 < f < 400,kHz) increase with radius from ˜0.4% at ρ= 0.5 to ˜2% at ρ=0.8, similar to simultaneously measured density fluctuations. Electron cyclotron heating (ECH) is used to increase Te, which increases electron temperature fluctuation levels and electron heat transport in the experiments. In contrast, long wavelength density fluctuation levels change very little. The different responses are consistent with increased TEM drive relative to ITG-mode drive. A new capability at DIII-D is the measurement of phase angle between electron temperature and density fluctuations using coupled correlation electron cyclotron emission radiometer and reflectometer diagnostics. Linear and nonlinear GYRO runs have been used to design validation experiments that focus on measurements of the phase angle. GYRO shows that if Te and ∇Te increase 50% in a beam-heated L-mode plasma (ρ=0.5), then the phase angle between electron temperature and density fluctuations decreases 30%-50% and electron temperature fluctuation levels increase a factor of two more than density fluctuations. Comparisons between these predictions and experimental results will be presented.

Variation of Derived Mesospheric Nitric Oxide in Relation to Wind and Temperature in Winter

NASA Technical Reports Server (NTRS)

Friedrich, M.; Torkar, K. M.

1984-01-01

As a good approximation, changes of the NO-density are solely responsible for changes of the non-auroral D-region. Under the assumption that other ion production processes are either known or negligible, one can derive (NO) from electron densities using a suitable effective electron loss rate. In the Winter Anomaly Campaign 1975/76 nineteen rocket payloads carried electron density measurements on fifteen days. On two of these days (NO) was measured in-situ by photometers. For these days one can establish the production not due to Lyman-alpha and NO. This rest production can then be applied to all (NO) derivations based on electron density measurements. In addition, in this campaign winds and temperatures were measured from the ground to approximately the base of the thermosphere. The derived field of NO densities between December 1975 and February 1976 from 70 to 100 km is compared to corresponding fields of winds (zonal and meridional), temperatures, pressure and Richardson numbers.

Multicomponent Time-Dependent Density Functional Theory: Proton and Electron Excitation Energies.

PubMed

Yang, Yang; Culpitt, Tanner; Hammes-Schiffer, Sharon

2018-04-05

The quantum mechanical treatment of both electrons and protons in the calculation of excited state properties is critical for describing nonadiabatic processes such as photoinduced proton-coupled electron transfer. Multicomponent density functional theory enables the consistent quantum mechanical treatment of more than one type of particle and has been implemented previously for studying ground state molecular properties within the nuclear-electronic orbital (NEO) framework, where all electrons and specified protons are treated quantum mechanically. To enable the study of excited state molecular properties, herein the linear response multicomponent time-dependent density functional theory (TDDFT) is derived and implemented within the NEO framework. Initial applications to FHF - and HCN illustrate that NEO-TDDFT provides accurate proton and electron excitation energies within a single calculation. As its computational cost is similar to that of conventional electronic TDDFT, the NEO-TDDFT approach is promising for diverse applications, particularly nonadiabatic proton transfer reactions, which may exhibit mixed electron-proton vibronic excitations.

Ionospheric E-Region Response to Solar-Geomagnetic Storms Observed by TIMED/SABER and Application to IRI Storm-Model Development

NASA Technical Reports Server (NTRS)

Mertens, Christopher J.; Mast, Jeffrey C.; Winick, Jeremy R.; Russell, James M., III; Mlynczak, Martin G.; Evans, David S.

2007-01-01

The large thermospheric infrared radiance enhancements observed from the TIMED/SABER experiment during recent solar storms provide an exciting opportunity to study the influence of solar-geomagnetic disturbances on the upper atmosphere and ionosphere. In particular, nighttime enhancements of 4.3 um emission, due to vibrational excitation and radiative emission by NO+, provide an excellent proxy to study and analyze the response of the ionospheric E-region to auroral electron dosing and storm-time enhancements to the E-region electron density. In this paper we give a status report of on-going work on model and data analysis methodologies of deriving NO+ 4.3 um volume emission rates, a proxy for the storm-time E-region response, and the approach for deriving an empirical storm-time correction to International Reference Ionosphere (IRI) E-region NO+ and electron densities.

Sensory Organ Like Response of Zigzag Edge Graphene Nanoribbons

NASA Astrophysics Data System (ADS)

Shenoy, Vijay; Bhowmick, Somnath

2011-03-01

Using a continuum Dirac theory, we study the density and spin response of zigzag edge terminated graphene ribbons subjected to edge potentials and Zeeman fields. Our analytical calculations of the density and spin responses of the closed system (fixed particle number) to the static edge fields, show a highly nonlinear Weber-Fechner type behavior where the response depends logarithmically on the edge potential. The dependence of the response on the size of the system (e.g.~width of a nanoribbon) is also uncovered. Zigzag edge graphene nanoribbons, therefore, provide a realization of response of organs such as the eye and ear that obey Weber-Fechner law. We validate our analytical results with tight binding calculations. These results are crucial in understanding important effects of electron-electron interactions in graphene nanoribbons such as edge magnetism etc., and also suggest possibilities for device applications of graphene nanoribbons. Work supported by DST, India through MONAMI and Ramanujan grants.

Band structure and phonon properties of lithium fluoride at high pressure

DOE Office of Scientific and Technical Information (OSTI.GOV)

Panchal, J. M., E-mail: amitjignesh@yahoo.co.in; Department of Physics, University School of Sciences, Gujarat University, Ahmedabad 380009, Gujarat; Joshi, Mitesh

2016-05-23

High pressure structural and electronic properties of Lithium Fluoride (LiF) have been studied by employing an ab-initio pseudopotential method and a linear response scheme within the density functional theory (DFT) in conjunction with quasi harmonic Debye model. The band structure and electronic density of states conforms that the LiF is stable and is having insulator behavior at ambient as well as at high pressure up to 1 Mbar. Conclusions based on Band structure, phonon dispersion and phonon density of states are outlined.

Nonlinear interactions between electromagnetic waves and electron plasma oscillations in quantum plasmas.

PubMed

Shukla, P K; Eliasson, B

2007-08-31

We consider nonlinear interactions between intense circularly polarized electromagnetic (CPEM) waves and electron plasma oscillations (EPOs) in a dense quantum plasma, taking into account the electron density response in the presence of the relativistic ponderomotive force and mass increase in the CPEM wave fields. The dynamics of the CPEM waves and EPOs is governed by the two coupled nonlinear Schrödinger equations and Poisson's equation. The nonlinear equations admit the modulational instability of an intense CPEM pump wave against EPOs, leading to the formation and trapping of localized CPEM wave pipes in the electron density hole that is associated with a positive potential distribution in our dense plasma. The relevance of our investigation to the next generation intense laser-solid density plasma interaction experiments is discussed.

The effect of electron cyclotron heating on density fluctuations at ion and electron scales in ITER baseline scenario discharges on the DIII-D tokamak

NASA Astrophysics Data System (ADS)

Marinoni, A.; Pinsker, R. I.; Porkolab, M.; Rost, J. C.; Davis, E. M.; Burrell, K. H.; Candy, J.; Staebler, G. M.; Grierson, B. A.; McKee, G. R.; Rhodes, T. L.; The DIII-D Team

2017-12-01

Experiments simulating the ITER baseline scenario on the DIII-D tokamak show that torque-free pure electron heating, when coupled to plasmas subject to a net co-current beam torque, affects density fluctuations at electron scales on a sub-confinement time scale, whereas fluctuations at ion scales change only after profiles have evolved to a new stationary state. Modifications to the density fluctuations measured by the phase contrast imaging diagnostic (PCI) are assessed by analyzing the time evolution following the switch-off of electron cyclotron heating (ECH), thus going from mixed beam/ECH to pure neutral beam heating at fixed βN . Within 20 ms after turning off ECH, the intensity of fluctuations is observed to increase at frequencies higher than 200 kHz in contrast, fluctuations at lower frequency are seen to decrease in intensity on a longer time scale, after other equilibrium quantities have evolved. Non-linear gyro-kinetic modeling at ion and electron scales scales suggest that, while the low frequency response of the diagnostic is consistent with the dominant ITG modes being weakened by the slow-time increase in flow shear, the high frequency response is due to prompt changes to the electron temperature profile that enhance electron modes and generate a larger heat flux and an inward particle pinch. These results suggest that electron heated regimes in ITER will feature multi-scale fluctuations that might affect fusion performance via modifications to profiles.

Empirical STORM-E Model. [I. Theoretical and Observational Basis

NASA Technical Reports Server (NTRS)

Mertens, Christopher J.; Xu, Xiaojing; Bilitza, Dieter; Mlynczak, Martin G.; Russell, James M., III

2013-01-01

Auroral nighttime infrared emission observed by the Sounding of the Atmosphere using Broadband Emission Radiometry (SABER) instrument onboard the Thermosphere-Ionosphere-Mesosphere Energetics and Dynamics (TIMED) satellite is used to develop an empirical model of geomagnetic storm enhancements to E-region peak electron densities. The empirical model is called STORM-E and will be incorporated into the 2012 release of the International Reference Ionosphere (IRI). The proxy for characterizing the E-region response to geomagnetic forcing is NO+(v) volume emission rates (VER) derived from the TIMED/SABER 4.3 lm channel limb radiance measurements. The storm-time response of the NO+(v) 4.3 lm VER is sensitive to auroral particle precipitation. A statistical database of storm-time to climatological quiet-time ratios of SABER-observed NO+(v) 4.3 lm VER are fit to widely available geomagnetic indices using the theoretical framework of linear impulse-response theory. The STORM-E model provides a dynamic storm-time correction factor to adjust a known quiescent E-region electron density peak concentration for geomagnetic enhancements due to auroral particle precipitation. Part II of this series describes the explicit development of the empirical storm-time correction factor for E-region peak electron densities, and shows comparisons of E-region electron densities between STORM-E predictions and incoherent scatter radar measurements. In this paper, Part I of the series, the efficacy of using SABER-derived NO+(v) VER as a proxy for the E-region response to solar-geomagnetic disturbances is presented. Furthermore, a detailed description of the algorithms and methodologies used to derive NO+(v) VER from SABER 4.3 lm limb emission measurements is given. Finally, an assessment of key uncertainties in retrieving NO+(v) VER is presented

Diurnal evolution of the F region electron density local time gradient at low and middle latitudes resolved by the Swarm constellation

NASA Astrophysics Data System (ADS)

Xiong, Chao; Zhou, Yun-Liang; Lühr, Hermann; Ma, Shu-Ying

2016-09-01

In this study we have provided new insights into the local time gradient of F region electron density (ΔNe) derived from the lower pair of Swarm satellites flying side by side. Our result shows that the electron density (Ne) increase starts just at sunrise, around 06:00 LT, simultaneously at low and middle latitudes due to the increased photoionization. At equatorial latitudes the increase in electron density gets even steeper after 07:00 LT, and the steepest increase of electron density (about 3 · 1010 m-3 within 6 min) occurs around 09:00 LT. We suggest that the upward vertical plasma drift in connection with the buildup of the equatorial fountain effect plays a major role. We also found that the local time variations of the equatorial ionization anomaly (EIA) crest electron density during daytime are similar to the respective evolutions at the equator, but about 1-2 h delayed. We relate this delay to the response time between the equatorial electric field and the buildup of the plasma fountain. At equinox months a fast decrease of the F region electron density is seen at the EIA trough region during the prereversal enhancement, while an increase is found meanwhile at crest regions. Afterward, a fast decrease of the EIA crest electron density occurs between 19:00 and 23:00 LT, with seasonal dependence. The local time gradient between Swarm A and C shows also prominent longitudinal wave-4 pattern around August months, and the phase of DE3 in ΔNe is found to be delayed by 6 h compared to that in Ne.

Temperature-dependent band structure of SrTiO3 interfaces

NASA Astrophysics Data System (ADS)

Raslan, Amany; Lafleur, Patrick; Atkinson, W. A.

2017-02-01

We build a theoretical model for the electronic properties of the two-dimensional (2D) electron gas that forms at the interface between insulating SrTiO3 and a number of polar cap layers, including LaTiO3, LaAlO3, and GdTiO3. The model treats conduction electrons within a tight-binding approximation and the dielectric polarization via a Landau-Devonshire free energy that incorporates strontium titanate's strongly nonlinear, nonlocal, and temperature-dependent dielectric response. The self-consistent band structure comprises a mix of quantum 2D states that are tightly bound to the interface and quasi-three-dimensional (3D) states that extend hundreds of unit cells into the SrTiO3 substrate. We find that there is a substantial shift of electrons away from the interface into the 3D tails as temperature is lowered from 300 K to 10 K. This shift is least important at high electron densities (˜1014cm-2 ) but becomes substantial at low densities; for example, the total electron density within 4 nm of the interface changes by a factor of two for 2D electron densities ˜1013cm-2 . We speculate that the quasi-3D tails form the low-density high-mobility component of the interfacial electron gas that is widely inferred from magnetoresistance measurements.

Properties of ion temperature gradient and trapped electron modes in tokamak plasmas with inverted density profiles

NASA Astrophysics Data System (ADS)

Du, Huarong; Jhang, Hogun; Hahm, T. S.; Dong, J. Q.; Wang, Z. X.

2017-12-01

We perform a numerical study of linear stability of the ion temperature gradient (ITG) mode and the trapped electron mode (TEM) in tokamak plasmas with inverted density profiles. A local gyrokinetic integral equation is applied for this study. From comprehensive parametric scans, we obtain stability diagrams for ITG modes and TEMs in terms of density and temperature gradient scale lengths. The results show that, for the inverted density profile, there exists a normalized threshold temperature gradient above which the ITG mode and the TEM are either separately or simultaneously unstable. The instability threshold of the TEM for the inverted density profile is substantially different from that for normal and flat density profiles. In addition, deviations are found on the ITG threshold from an early analytic theory in sheared slab geometry with the adiabatic electron response [T. S. Hahm and W. M. Tang, Phys. Fluids B 1, 1185 (1989)]. A possible implication of this work on particle transport in pellet fueled tokamak plasmas is discussed.

Two dimensional simulations of triode VHF SiH4 plasma

NASA Astrophysics Data System (ADS)

Su, Li-Wen; Chen, Weiting; Uchino, Kiichiro; Kawai, Yoshinobu

2018-06-01

Two-dimensional simulations of a triode VHF SiH4 plasma (60 MHz) were performed using a fluid model, where the plasma was realized using multirod electrodes. Higher-order silanes that are responsible for the quality of amorphous silicon were included in the simulations. A typical VHF plasma with an electron density higher than 1016 m‑3 and an electron temperature lower than 3 eV was predicted between discharge electrodes while the electron density near the substrate was very low. The SiH3 density was fairly uniform between discharge electrodes and did not decrease rapidly near the substrate, suggesting a high-speed deposition. Higher-order molecules and radicals that play an important role in dust formation had similar spatial profiles and their densities were five to 6 orders of magnitude lower than the SiH3 density. We discussed the effect of the rate constant of reaction, SiH3 + SiH3 → SiH2 + SiH4, on the SiH3 density.

Many-body effects in electron liquids with Rashba spin-orbit coupling

NASA Astrophysics Data System (ADS)

Simion, George E.

The main topic of the present thesis is represented by the many-body effects which characterize the physical behavior of an electron liquid in various realizations. We begin by studying the problem of the response of an otherwise homogeneous electron liquid to the potential of an impurity embedded in its bulk. The most dramatic consequence of this perturbation is the existence of so called Friedel density oscillations. We present calculations of their amplitude valid in two as well as in three dimensions. The second problem we will discuss is that of the correlation effects in a three dimensional electron liquid in the metallic density regime. A number of quasiparticle properties are evaluated: the electron self-energy, the quasiparticle effective mass and the renormalization constant. We also present an analysis of the effective Lande g-factor as well as the compressibility. The effects of the Coulomb interactions beyond the random phase approximation have been treated by means of an approach based on the many-body local field factors theory and by utilizing the latest numerical results of Quantum Monte Carlo numerical simulations. The final chapter includes the results of our extensive work on various aspects regarding the two dimensional Fermi liquid in the presence of linear Rashba spin-orbit coupling. By using a number of many-body techniques, we have studied the interplay between spin-orbit coupling and electron-electron interaction. After proving an extension to the famous Overhauser Hartree-Fock instability theorem, a considerable amount of work will be presented on the problem of the density and spin response functions. For the study of the spin response, we will present the results of extensive numerical calculations based on the time dependent mean field theory approach.

Partial-reflection studies of D-region winter variability. [electron density measurements

NASA Technical Reports Server (NTRS)

Denny, B. W.; Bowhill, S. A.

1973-01-01

D-region electron densities were measured from December, 1972, to July, 1973, at Urbana, Illinois (latitude 40.2N) using the partial-reflection technique. During the winter, electron densities at altitudes of 72, 76.5, and 81 km show cyclical changes with a period of about 5 days that are highly correlated between these altitudes, suggesting that the mechanism responsible for the winter anomaly in D-region ionization applies throughout this height region. From January 13 to February 3, a pronounced wave-like variation occurred in the partial-reflection measurements, apparently associated with a major stratospheric warming that developed in that period. During the same time period, a traveling periodic variation is observed in the 10-mb height; it is highly correlated with the partial-reflection measurements. Electron density enhancements occur approximately at the same time as increases in the 10-mb height. Comparison of AL and A3 absorption measurements with electron density measurements below 82 km indicates that the winter anomaly in D-region ionization is divided into two types. Type 1, above about 82 km, extends horizontally for about 200 km while type 2, below about 82 km, extends for a horizontal scale of at least 1000 km.

Impact of a cometary outburst on its ionosphere. Rosetta Plasma Consortium observations of the outburst exhibited by comet 67P/Churyumov-Gerasimenko on 19 February 2016

NASA Astrophysics Data System (ADS)

Hajra, R.; Henri, P.; Vallières, X.; Galand, M.; Héritier, K.; Eriksson, A. I.; Odelstad, E.; Edberg, N. J. T.; Burch, J. L.; Broiles, T.; Goldstein, R.; Glassmeier, K. H.; Richter, I.; Goetz, C.; Tsurutani, B. T.; Nilsson, H.; Altwegg, K.; Rubin, M.

2017-11-01

We present a detailed study of the cometary ionospheric response to a cometary brightness outburst using in situ measurements for the first time. The comet 67P/Churyumov-Gerasimenko (67P) at a heliocentric distance of 2.4 AU from the Sun, exhibited an outburst at 1000 UT on 19 February 2016, characterized by an increase in the coma surface brightness of two orders of magnitude. The Rosetta spacecraft monitored the plasma environment of 67P from a distance of 30 km, orbiting with a relative speed of 0.2 m s-1. The onset of the outburst was preceded by pre-outburst decreases in neutral gas density at Rosetta, in local plasma density, and in negative spacecraft potential at 0950 UT. In response to the outburst, the neutral density increased by a factor of 1.8 and the local plasma density increased by a factor of 3, driving the spacecraft potential more negative. The energetic electrons (tens of eV) exhibited decreases in the flux of factors of 2 to 9, depending on the energy of the electrons. The local magnetic field exhibited a slight increase in amplitude ( 5 nT) and an abrupt rotation ( 36.4°) in response to the outburst. A weakening of 10-100 mHz magnetic field fluctuations was also noted during the outburst, suggesting alteration of the origin of the wave activity by the outburst. The plasma and magnetic field effects lasted for about 4 h, from 1000 UT to 1400 UT. The plasma densities are compared with an ionospheric model. This shows that while photoionization is the main source of electrons, electron-impact ionization and a reduction in the ion outflow velocity need to be accounted for in order to explain the plasma density enhancement near the outburst peak.

Vibration responses of h-BN sheet to charge doping and external strain

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yang, Wei; Yang, Yu; Zheng, Fawei

2013-12-07

Based on density functional theory and density functional perturbation theory calculations, we systematically investigate the vibration responses of h-BN sheet to charge doping and external strains. It is found that under hole doping, the phonon frequencies of the ZO and TO branches at different wave vector q shift linearly with different slopes. Under electron doping, although the phonon frequencies shift irregularly, the shifting values are different at different phonon wave vectors. Interestingly, we find that external strain can restrain the irregular vibration responses of h-BN sheet to electron doping. The critical factor is revealed to be the relative position ofmore » the nearly free electron and boron p{sub z} states of h-BN sheet. Under external strains, the vibration responses of h-BN sheet are also found to be highly dependent on the phonon branches. Different vibration modes at different q points are revealed to be responsible for the vibration responses of h-BN sheet to charge doping and external strain. Our results point out a new way to detect the doping or strain status of h-BN sheet by measuring the vibration frequencies at different wave vector.« less

Helicon normal modes in Proto-MPEX

NASA Astrophysics Data System (ADS)

Piotrowicz, P. A.; Caneses, J. F.; Green, D. L.; Goulding, R. H.; Lau, C.; Caughman, J. B. O.; Rapp, J.; Ruzic, D. N.

2018-05-01

The Proto-MPEX helicon source has been operating in a high electron density ‘helicon-mode’. Establishing plasma densities and magnetic field strengths under the antenna that allow for the formation of normal modes of the fast-wave are believed to be responsible for the ‘helicon-mode’. A 2D finite-element full-wave model of the helicon antenna on Proto-MPEX is used to identify the fast-wave normal modes responsible for the steady-state electron density profile produced by the source. We also show through the simulation that in the regions of operation in which core power deposition is maximum the slow-wave does not deposit significant power besides directly under the antenna. In the case of a simulation where a normal mode is not excited significant edge power is deposited in the mirror region. ).

Helicon normal modes in Proto-MPEX

DOE Office of Scientific and Technical Information (OSTI.GOV)

Piotrowicz, Pawel A.; Caneses, Juan F.; Green, David L.

Here, the Proto-MPEX helicon source has been operating in a high electron density 'helicon-mode'. Establishing plasma densities and magnetic field strengths under the antenna that allow for the formation of normal modes of the fast-wave are believed to be responsible for the 'helicon-mode'. A 2D finite-element full-wave model of the helicon antenna on Proto-MPEX is used to identify the fast-wave normal modes responsible for the steady-state electron density profile produced by the source. We also show through the simulation that in the regions of operation in which core power deposition is maximum the slow-wave does not deposit significant power besidesmore » directly under the antenna. In the case of a simulation where a normal mode is not excited significant edge power is deposited in the mirror region.« less

Helicon normal modes in Proto-MPEX

DOE PAGES

Piotrowicz, Pawel A.; Caneses, Juan F.; Green, David L.; ...

2018-05-22

Here, the Proto-MPEX helicon source has been operating in a high electron density 'helicon-mode'. Establishing plasma densities and magnetic field strengths under the antenna that allow for the formation of normal modes of the fast-wave are believed to be responsible for the 'helicon-mode'. A 2D finite-element full-wave model of the helicon antenna on Proto-MPEX is used to identify the fast-wave normal modes responsible for the steady-state electron density profile produced by the source. We also show through the simulation that in the regions of operation in which core power deposition is maximum the slow-wave does not deposit significant power besidesmore » directly under the antenna. In the case of a simulation where a normal mode is not excited significant edge power is deposited in the mirror region.« less

The effect of Electron Cyclotron Heating on density fluctuations at ion and electron scales in ITER Baseline Scenario discharges on the DIII-D tokamak

DOE PAGES

Marinoni, Alessandro; Pinsker, Robert I.; Porkolab, Miklos; ...

2017-08-01

Experiments simulating the ITER Baseline Scenario on the DIII-D tokamak show that torque-free pure electron heating, when coupled to plasmas subject to a net co-current beam torque, affects density fluctuations at electron scales on a sub-confinement time scale, whereas fluctuations at ion scales change only after profiles have evolved to a new stationary state. Modifications to the density fluctuations measured by the Phase Contrast Imaging diagnostic (PCI) are assessed by analyzing the time evolution following the switch-off of Electron Cyclotron Heating (ECH), thus going from mixed beam/ECH to pure neutral beam heating at fixed β N . Within 20 msmore » after turning off ECH, the intensity of fluctuations is observed to increase at frequencies higher than 200 kHz; in contrast, fluctuations at lower frequency are seen to decrease in intensity on a longer time scale, after other equilibrium quantities have evolved. Non-linear gyro-kinetic modeling at ion and electron scales scales suggest that, while the low frequency response of the diagnostic is consistent with the dominant ITG modes being weakened by the slow-time increase in flow shear, the high frequency response is due to prompt changes to the electron temperature profile that enhance electron modes and generate a larger heat flux and an inward particle pinch. Furthermore, these results suggest that electron heated regimes in ITER will feature multi-scale fluctuations that might affect fusion performance via modifications to profiles.« less

Floquet theory of microwave absorption by an impurity in the two-dimensional electron gas

NASA Astrophysics Data System (ADS)

Chepelianskii, Alexei D.; Shepelyansky, Dima L.

2018-03-01

We investigate the dynamics of a two-dimensional electron gas (2DEG) under circular polarized microwave radiation in the presence of dilute localized impurities. Inspired by recent developments on Floquet topological insulators we obtain the Floquet wave functions of this system which allow us to predict the microwave absorption and charge density responses of the electron gas; we demonstrate how these properties can be understood from the underlying semiclassical dynamics even for impurities with a size of around a magnetic length. The charge density response takes the form of a rotating charge density vortex around the impurity that can lead to a significant renormalization of the external microwave field which becomes strongly inhomogeneous on the scale of a cyclotron radius around the impurity. We show that this inhomogeneity can suppress the circular polarization dependence which is theoretically expected for microwave induced resistance oscillations but which was not observed in experiments on semiconducting 2DEGs. Our explanation for this so far unexplained polarization independence has close similarities with the Azbel'-Kaner effect in metals where the interaction length between the microwave field and conduction electrons is much smaller than the cyclotron radius due to skin effect generating harmonics of the cyclotron resonance.

Dielectric response in Bloch’s hydrodynamic model of an electron-ion plasma

NASA Astrophysics Data System (ADS)

Ishikawa, K.; Felderhof, B. U.

The linear response of an electron-ion plasma to an applied oscillating electric field is studied within the framework of Bloch’s classical hydrodynamic model. The ions are assumed to be fixed in space and distributed according to a known probability distribution. The linearized equations of motion for electron density and flow velocity are studied with the aid of a multiple scattering analysis and cluster expansion. This allows systematic reduction of the many-ion problem to a composition of few-ion problems, and shows how the longitudinal dielectric response function can in principle be calculated.

Electronic, phonon and superconducting properties of LaPtBi half-Heusler compound

NASA Astrophysics Data System (ADS)

Shrivastava, Deepika; Sanyal, Sankar P.

2018-05-01

In the framework of density functional theory based on plane wave pseudopotential method and linear response technique, we have studied the electronic, phonon and superconducting properties of LaPtBi half-Heusler compound. The electronic band structure and density of states show that it is gapless semiconductor which is consistent with previous results. The positive phonon frequencies confirm the stability of this compound in cubic MgAgAs phase. Superconductivity is studied in terms of Eliashberg spectral function (α2F(ω)), electron-phonon coupling constants (λ). The value of electron-phonon coupling parameter is found to be 0.41 and the superconducting transition temperature is calculated to be 0.76 K, in excellent agreement with the experimentally reported values.

Measuring the dependence of the decay curve on the electron energy deposit in NaI(Tl)

NASA Astrophysics Data System (ADS)

Choong, W.-S.; Bizarri, G.; Cherepy, N. J.; Hull, G.; Moses, W. W.; Payne, S. A.

2011-08-01

We report on the first measurement of the decay times of NaI(Tl) as a function of the deposited electron energy. It has been suggested that the decay curve depends on the ionization density, which is correlated with the electron energy deposit in the scintillator. The ionization creates excitation states, which can decay radiatively and non-radiatively through a number of competing processes. As a result, the rate at which the excitation decays depends on the ionization density. A measurement of the decay curve as a function of the ionization density will allow us to probe the kinetic rates of the competing processes. The Scintillator Light Yield Non-proportionality Characterization Instrument (SLYNCI) measures the electron response of scintillators utilizing fast sampling ADCs to digitize the raw signals from the detectors, and so can provide a measurement of the light pulse shape from the scintillator. Using data collected with the SLYNCI instrument, the intrinsic scintillation profile is extracted on an event-by-event basis by deconvolving the raw signal with the impulse response of the system. Scintillation profiles with the same electron energy deposit are summed to obtain decay curves as a function of the deposited electron energy. The decay time constants are obtained by fitting the decay curves with a two-component exponential decay. While a slight dependence of the decay time constants on the electron energy deposit is observed, the results are not statistically significant.

Changes in divertor conditions in response to changing core density with RMPs

DOE PAGES

Briesemeister, Alexis R.; Ahn, Joon -Wook; Canik, John M.; ...

2017-06-07

The effects of changes in core density on divertor electron temperature, density and heat flux when resonant magnetic perturbations (RMPs) are applied are presented, notably a reduction in RMP induced secondary radial peaks in the electron temperature profile at the target plate is observed when the core density is increased, which is consistent with modeling. RMPs is used here to indicated non-axisymmetric magnetic field perturbations, created using in-vessel control coils, which have components which has at least one but typically many resonances with the rotational transform of the plasma. RMPs are found to alter inter-ELM heat flux to the divertormore » by modifying the core plasma density. It is shown that applying RMPs reduces the core density and increases the inter-ELM heat flux to both the inner and outer targets. Using gas puffing to return the core density to the pre-RMP levels more than eliminates the increase in inter-ELM heat flux, but a broadening of the heat flux to the outer target remains. These measurements were made at a single toroidal location, but the peak in the heat flux profile was found near the outer strike point where simulations indicate little toroidal variation should exist and tangentially viewing diagnostics showed no evidence of strong asymmetries. In experiments where divertor Thomson scattering measurements were available it is shown that, local secondary peaks in the divertor electron temperature profile near the target plate are reduced as the core density is increased, while peaks in the divertor electron density profile near the target are increased. Furthermore, these trends observed in the divertor electron temperature and density are qualitatively reproduced by scanning the upstream density in EMC3-Eirene modeling. Measurements are presented showing that higher densities are needed to induce detachment of the outer strike point in a case where an increase in electron temperature, likely due to a change in MHD activity, is seen after RMPs are applied.« less

Changes in divertor conditions in response to changing core density with RMPs

DOE Office of Scientific and Technical Information (OSTI.GOV)

Briesemeister, Alexis R.; Ahn, Joon -Wook; Canik, John M.

The effects of changes in core density on divertor electron temperature, density and heat flux when resonant magnetic perturbations (RMPs) are applied are presented, notably a reduction in RMP induced secondary radial peaks in the electron temperature profile at the target plate is observed when the core density is increased, which is consistent with modeling. RMPs is used here to indicated non-axisymmetric magnetic field perturbations, created using in-vessel control coils, which have components which has at least one but typically many resonances with the rotational transform of the plasma. RMPs are found to alter inter-ELM heat flux to the divertormore » by modifying the core plasma density. It is shown that applying RMPs reduces the core density and increases the inter-ELM heat flux to both the inner and outer targets. Using gas puffing to return the core density to the pre-RMP levels more than eliminates the increase in inter-ELM heat flux, but a broadening of the heat flux to the outer target remains. These measurements were made at a single toroidal location, but the peak in the heat flux profile was found near the outer strike point where simulations indicate little toroidal variation should exist and tangentially viewing diagnostics showed no evidence of strong asymmetries. In experiments where divertor Thomson scattering measurements were available it is shown that, local secondary peaks in the divertor electron temperature profile near the target plate are reduced as the core density is increased, while peaks in the divertor electron density profile near the target are increased. Furthermore, these trends observed in the divertor electron temperature and density are qualitatively reproduced by scanning the upstream density in EMC3-Eirene modeling. Measurements are presented showing that higher densities are needed to induce detachment of the outer strike point in a case where an increase in electron temperature, likely due to a change in MHD activity, is seen after RMPs are applied.« less

Spectral densities for Frenkel exciton dynamics in molecular crystals: A TD-DFTB approach

NASA Astrophysics Data System (ADS)

Plötz, Per-Arno; Megow, Jörg; Niehaus, Thomas; Kühn, Oliver

2017-02-01

Effects of thermal fluctuations on the electronic excitation energies and intermonomeric Coulomb couplings are investigated for a perylene-tetracarboxylic-diimide crystal. To this end, time dependent density functional theory based tight binding (TD-DFTB) in the linear response formulation is used in combination with electronic ground state classical molecular dynamics. As a result, a parametrized Frenkel exciton Hamiltonian is obtained, with the effect of exciton-vibrational coupling being described by spectral densities. Employing dynamically defined normal modes, these spectral densities are analyzed in great detail, thus providing insight into the effect of specific intramolecular motions on excitation energies and Coulomb couplings. This distinguishes the present method from approaches using fixed transition densities. The efficiency by which intramolecular contributions to the spectral density can be calculated is a clear advantage of this method as compared with standard TD-DFT.

Characteristics of cesium iodide for use as a particle discriminator for high energy cosmic rays

NASA Technical Reports Server (NTRS)

Crannell, C. J.; Kurz, R. J.; Viehmann, W.

1973-01-01

The possible use of CsI to discriminate between high energy cosmic ray electrons and interacting protons has been investigated. The pulse-shape properties as a function of ionization density, temperature, and spectral response are presented for thallium-activated CsI and as a function of ionization density for sodium-activated CsI. The results are based on previously published data and on corroborative measurements from the present work. Experimental results on the response of CsI to electron-induced electromagnetic cascades and to interacting hadrons are described. Bibliographies of publications dealing with the properties of CsI and with pulse-shape discrimination techniques are presented.

Radiological properties of MAGIC normoxic polymer gel dosimetry

NASA Astrophysics Data System (ADS)

Aljamal, M.; Zakaria, A.; Shamsuddin, S.

2013-04-01

For a polymer gel dosimeter to be of use in radiation dosimetry, it should display water-equivalent radiological properties. In this study, the radiological properties of the MAGIC (Methacrylic and Ascorbic acid in Gelatin Initiated by Copper) normoxic polymer gels were investigated. The mass density (ρ) was determined based on Archimedes' principle. The weight fraction of elemental composition and the effective atomic number (Zeff) were calculated. The electron density was also measured with 90° scattering angle at room temperature. The linear attenuation coefficient (μ) of unirradiated gel, irradiated gel, and water were determined using Am-241 based on narrow beam geometry. Monte Carlo simulation was used to calculate the depth doses response of MAGIC gel and water for 6MV photon beam. The weight fractions of elements composition of MAGIC gel were close to that for water. The mass density was found to be 1027 ± 2 kg m-3, which is also very close to mass density of muscle tissue (1030 kg m-3) and 2.7% higher than that of water. The electron density (ρe) and atomic number (Zeff) were found to be 3.43 × 1029 e m-3 and 7.105, respectively. The electron density measured was 2.6% greater than that for water. The atomic number was very close to that for water. The prepared MAGIC gel was found to be water equivalent based on the study of element composition, mass density, electron density and atomic number. The linear attenuation coefficient of unirradiated gel was very close to that of water. The μ of irradiated gel was found to be linear with dose 2-40 Gy. The depth dose response for MAGIC gel from a 6 MV photon beam had a percentage dose difference to water of less than 1%. Therefore it satisfies the criteria to be a good polymer gel dosimeter for radiotherapy.

Kohn-Sham potentials from electron densities using a matrix representation within finite atomic orbital basis sets

NASA Astrophysics Data System (ADS)

Zhang, Xing; Carter, Emily A.

2018-01-01

We revisit the static response function-based Kohn-Sham (KS) inversion procedure for determining the KS effective potential that corresponds to a given target electron density within finite atomic orbital basis sets. Instead of expanding the potential in an auxiliary basis set, we directly update the potential in its matrix representation. Through numerical examples, we show that the reconstructed density rapidly converges to the target density. Preliminary results are presented to illustrate the possibility of obtaining a local potential in real space from the optimized potential in its matrix representation. We have further applied this matrix-based KS inversion approach to density functional embedding theory. A proof-of-concept study of a solvated proton transfer reaction demonstrates the method's promise.

Ultrafast decay of hot phonons in an AlGaN/AlN/AlGaN/GaN camelback channel

NASA Astrophysics Data System (ADS)

Leach, J. H.; Wu, M.; Morkoç, H.; Liberis, J.; Šermukšnis, E.; Ramonas, M.; Matulionis, A.

2011-11-01

A bottleneck for heat dissipation from the channel of a GaN-based heterostructure field-effect transistor is treated in terms of the lifetime of nonequilibrium (hot) longitudinal optical phonons, which are responsible for additional scattering of electrons in the voltage-biased quasi-two-dimensional channel. The hot-phonon lifetime is measured for an Al0.33Ga0.67N/AlN/Al0.1Ga0.9N/GaN heterostructure where the mobile electrons are spread in a composite Al0.1Ga0.9N/GaN channel and form a camelback electron density profile at high electric fields. In accordance with plasmon-assisted hot-phonon decay, the parameter of importance for the lifetime is not the total charge in the channel (the electron sheet density) but rather the electron density profile. This is demonstrated by comparing two structures with equal sheet densities (1 × 1013 cm-2), but with different density profiles. The camelback channel profile exhibits a shorter hot-phonon lifetime of ˜270 fs as compared with ˜500 fs reported for a standard Al0.33Ga0.67N/AlN/GaN channel at low supplied power levels. When supplied power is sufficient to heat the electrons > 600 K, ultrafast decay of hot phonons is observed in the case of the composite channel structure. In this case, the electron density profile spreads to form a camelback profile, and hot-phonon lifetime reduces to ˜50 fs.

The radiation-belt electron phase-space-density response to stream-interaction regions: A study combining multi-point observations, data-assimilation, and physics-based modeling

NASA Astrophysics Data System (ADS)

Kellerman, A. C.; Shprits, Y.; McPherron, R. L.; Kondrashov, D. A.; Weygand, J. M.; Zhu, H.; Drozdov, A.

2017-12-01

Presented is an analysis of the phase-space density (PSD) response to the stream-interaction region (SIR), which utilizes a reanalysis dataset principally comprised of the data-assimilative Versatile Electron Radiation Belt (VERB) code, Van Allen Probe and GOES observations. The dataset spans the period 2012-2017, and includes several SIR (and CIR) storms. The PSD is examined for evidence of injections, transport, acceleration, and loss by considering the instantaneous and time-averaged change at adiabatic invariant values that correspond to ring-current, relativistic, and ultra-relativistic energies. In the solar wind, the following variables in the slow and fast wind on either side of the stream interface (SI) are considered in each case: the coronal hole polarity, IMF, solar wind speed, density, pressure, and SI tilt angle. In the magnetosphere, the Dst, AE, and past PSD state are considered. Presented is an analysis of the dominant mechanisms, both external and internal to the magnetosphere, that cause radiation-belt electron non-adiabatic changes during the passage of these fascinating solar wind structures.

The upgrade of the Thomson scattering system for measurement on the C-2/C-2U devices.

PubMed

Zhai, K; Schindler, T; Kinley, J; Deng, B; Thompson, M C

2016-11-01

The C-2/C-2U Thomson scattering system has been substantially upgraded during the latter phase of C-2/C-2U program. A Rayleigh channel has been added to each of the three polychromators of the C-2/C-2U Thomson scattering system. Onsite spectral calibration has been applied to avoid the issue of different channel responses at different spots on the photomultiplier tube surface. With the added Rayleigh channel, the absolute intensity response of the system is calibrated with Rayleigh scattering in argon gas from 0.1 to 4 Torr, where the Rayleigh scattering signal is comparable to the Thomson scattering signal at electron densities from 1 × 10 13 to 4 × 10 14 cm -3 . A new signal processing algorithm, using a maximum likelihood method and including detailed analysis of different noise contributions within the system, has been developed to obtain electron temperature and density profiles. The system setup, spectral and intensity calibration procedure and its outcome, data analysis, and the results of electron temperature/density profile measurements will be presented.

Plasma response to m/n  =  3/1 resonant magnetic perturbation at J-TEXT Tokamak

NASA Astrophysics Data System (ADS)

Hu, Qiming; Li, Jianchao; Wang, Nengchao; Yu, Q.; Chen, Jie; Cheng, Zhifeng; Chen, Zhipeng; Ding, Yonghua; Jin, Hai; Li, Da; Li, Mao; Liu, Yang; Rao, Bo; Zhu, Lizhi; Zhuang, Ge; the J-TEXT Team

2016-09-01

The influence of resonant magnetic perturbations (RMPs) with a large m/n  =  3/1 component on electron density has been studied at J-TEXT tokamak by using externally applied static and rotating RMPs, where m and n are the poloidal and toroidal mode number, respectively. The detailed time evolution of electron density profile, measured by the polarimeter-interferometer, shows that the electron density n e first increases (decreases) inside (around/outside) of the 3/1 rational surface (RS), and it is increased globally later together with enhanced edge recycling. Associated with field penetration, the toroidal rotation around the 3/1 RS is accelerated in the co-I p direction and the poloidal rotation is changed from the electron to ion diamagnetic drift direction. Spontaneous unlocking-penetration circles occur after field penetration if the RMPs amplitude is not strong enough. For sufficiently strong RMPs, the 2/1 locked mode is also triggered due to mode coupling, and the global density is increased. The field penetration threshold is found to be linearly proportional to n eL (line-integrated density) at the 3/1 RS but to (n eL)0.73 for n e at the plasma core. In addition, for rotating RMPs with a large 3/1 component, field penetration causes a global increase in electron density.

A theoretical study for electronic and transport properties of covalent functionalized MoS2 monolayer

NASA Astrophysics Data System (ADS)

Gao, Lijuan; Yang, Zhao-Di; Zhang, Guiling

2017-06-01

The geometries, electronic and electron transport properties of a series of functionalized MoS2 monolayers were investigated using density-functional theory (DFT) and the non-equilibrium Green's function (NEGF) methods. n-Propyl, n-trisilicyl, phenyl, p-nitrophenyl and p-methoxyphenyl are chosen as electron-donating groups. The results show covalent functionalization with electron-donating groups could make a transformation from typical semiconducting to metallic properties for appearance of midgap level across the Fermi level (Ef). The calculations of transport properties for two-probe devices indicate that conductivities of functionalized systems are obviously enhanced relative to pristine MoS2 monolayer. Grafted groups contribute to the major transport path and play an important role in enhancing conductivity. The NDR effect is found. The influence of grafted density is also studied. Larger grafted density leads to wider bandwidth of midgap level, larger current response of I-V curves and larger current difference between peak and valley.

2D imaging X-ray diagnostic for measuring the current density distribution in a wide-area electron beam produced in a multiaperture diode with plasma cathode

NASA Astrophysics Data System (ADS)

Kurkuchekov, V.; Kandaurov, I.; Trunev, Y.

2018-05-01

A simple and inexpensive X-ray diagnostic tool was designed for measuring the cross-sectional current density distribution in a low-relativistic pulsed electron beam produced in a source based on an arc-discharge plasma cathode and multiaperture diode-type electron optical system. The beam parameters were as follows: Uacc = 50–110 kV, Ibeam = 20–100 A, τbeam = 0.1–0.3 ms. The beam effective diameter was ca. 7 cm. Based on a pinhole camera, the diagnostic allows one to obtain a 2D profile of electron beam flux distribution on a flat metal target in a single shot. The linearity of the diagnostic system response to the electron flux density was established experimentally. Spatial resolution of the diagnostic was also estimated in special test experiments. The optimal choice of the main components of the diagnostic technique is discussed.

Comparative study of cross-field and field-aligned electron beams in active experiments. [in upper atmosphere

NASA Technical Reports Server (NTRS)

Winglee, R. M.; Pritchett, P. L.

1988-01-01

Beam-plasma interactions associated with the cross-field and field-aligned injection of electron beams from spacecraft were investigated using a two-dimensional (three velocity component) electrostatic particle simulations. It is shown that the beam properties and plasma response can be characterized well by the ratio between the stagnation time and the plasma response time, which depends on the ratio of the ambient plasma density to the beam density, the beam width, the beam energy, and the spacecraft length. It was found that the beams injected across the field lines tend to lose their coherence after about one or two gyrations due to space-charge oscillations induced by the beam, irrespective of the spacecraft charging. These oscillations scatter the beam electrons into a hollow cylinder of a radius equal to a beam electron gyroradius and thickness of the order of two beam Debye lengths. Parallel injected beams are subjected to similar oscillations, which cause the beam to expand to fill a solid cylinder of a comparable thickness.

Single and double photoemission and generalizations

NASA Astrophysics Data System (ADS)

Pavlyukh, Yaroslav

2016-03-01

A unified diagrammatic treatment of single and double electron photoemission currents is presented. The irreducible lesser density-density response function is the starting point of these derivations. Diagrams for higher order processes in which several electrons are observed in coincidence can likewise be obtained. For physically relevant situations, in which the photoemission cross-section can be written as the Fermi Golden rule, the diagrams from the nonequilibrium Green's function approach can be put in direct correspondence with the diagrams of the scattering theory.

Absorption of a laser light pulse in a dense plasma.

NASA Technical Reports Server (NTRS)

Mehlman-Balloffet, G.

1973-01-01

An experimental study of the absorption of a laser light pulse in a transient, high-density, high-temperature plasma is presented. The plasma is generated around a metallic anode tip by a fast capacitive discharge occurring in vacuum. The amount of transmitted light is measured for plasmas made of different metallic ions in the regions of the discharge of high electronic density. Variation of the transmission during the laser pulse is also recorded. Plasma electrons are considered responsible for the very high absorption observed.

Quantum states and optical responses of low-dimensional electron hole systems

NASA Astrophysics Data System (ADS)

Ogawa, Tetsuo

2004-09-01

Quantum states and their optical responses of low-dimensional electron-hole systems in photoexcited semiconductors and/or metals are reviewed from a theoretical viewpoint, stressing the electron-hole Coulomb interaction, the excitonic effects, the Fermi-surface effects and the dimensionality. Recent progress of theoretical studies is stressed and important problems to be solved are introduced. We cover not only single-exciton problems but also few-exciton and many-exciton problems, including electron-hole plasma situations. Dimensionality of the Wannier exciton is clarified in terms of its linear and nonlinear responses. We also discuss a biexciton system, exciton bosonization technique, high-density degenerate electron-hole systems, gas-liquid phase separation in an excited state and the Fermi-edge singularity due to a Mahan exciton in a low-dimensional metal.

Chromospheric evaporation flows and density changes deduced from Hinode/EIS during an M1.6 flare

NASA Astrophysics Data System (ADS)

Gömöry, P.; Veronig, A. M.; Su, Y.; Temmer, M.; Thalmann, J. K.

2016-04-01

Aims: We study the response of the solar atmosphere during a GOES M1.6 flare using spectroscopic and imaging observations. In particular, we examine the evolution of the mass flows and electron density together with the energy input derived from hard X-ray (HXR) in the context of chromospheric evaporation. Methods: We analyzed high-cadence sit-and-stare observations acquired with the Hinode/EIS spectrometer in the Fe xiii 202.044 Å (log T = 6.2) and Fe xvi 262.980 Å (log T = 6.4) spectral lines to derive temporal variations of the line intensity, Doppler shifts, and electron density during the flare. We combined these data with HXR measurements acquired with RHESSI to derive the energy input to the lower atmosphere by flare-accelerated electrons. Results: During the flare impulsive phase, we observe no significant flows in the cooler Fe xiii line but strong upflows, up to 80-150 km s-1, in the hotter Fe xvi line. The largest Doppler shifts observed in the Fe xvi line were co-temporal with the sharp intensity peak. The electron density obtained from a Fe xiii line pair ratio exhibited fast increase (within two minutes) from the pre-flare level of 5.01 × 109 cm-3 to 3.16 × 1010 cm-3 during the flare peak. The nonthermal energy flux density deposited from the coronal acceleration site to the lower atmospheric layers during the flare peak was found to be 1.34 × 1010 erg s-1 cm-2 for a low-energy cut-off that was estimated to be 16 keV. During the decline flare phase, we found a secondary intensity and density peak of lower amplitude that was preceded by upflows of ~15 km s-1 that were detected in both lines. The flare was also accompanied by a filament eruption that was partly captured by the EIS observations. We derived Doppler velocities of 250-300 km s-1 for the upflowing filament material. Conclusions: The spectroscopic results for the flare peak are consistent with the scenario of explosive chromospheric evaporation, although a comparatively low value of the nonthermal energy flux density was determined for this phase of the flare. This outcome is discussed in the context of recent hydrodynamic simulations. It provides observational evidence that the response of the atmospheric plasma strongly depends on the properties of the electron beams responsible for the heating, in particular the steepness of the energy distribution. The secondary peak of line intensity and electron density detected during the decline phase is interpreted as a signature of flare loops being filled by expanding hot material that is due to chromospheric evaporation. A movie is available at http://www.aanda.org

Plasmonic resonances of nanoparticles from large-scale quantum mechanical simulations

NASA Astrophysics Data System (ADS)

Zhang, Xu; Xiang, Hongping; Zhang, Mingliang; Lu, Gang

2017-09-01

Plasmonic resonance of metallic nanoparticles results from coherent motion of its conduction electrons, driven by incident light. For the nanoparticles less than 10 nm in diameter, localized surface plasmonic resonances become sensitive to the quantum nature of the conduction electrons. Unfortunately, quantum mechanical simulations based on time-dependent Kohn-Sham density functional theory are computationally too expensive to tackle metal particles larger than 2 nm. Herein, we introduce the recently developed time-dependent orbital-free density functional theory (TD-OFDFT) approach which enables large-scale quantum mechanical simulations of plasmonic responses of metallic nanostructures. Using TD-OFDFT, we have performed quantum mechanical simulations to understand size-dependent plasmonic response of Na nanoparticles and plasmonic responses in Na nanoparticle dimers and trimers. An outlook of future development of the TD-OFDFT method is also presented.

Kinetic Monte Carlo simulations of excitation density dependent scintillation in CsI and CsI(Tl)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang, Zhiguo; Williams, Richard; Grim, Joel

2013-08-15

Nonlinear quenching of electron-hole pairs in the denser regions of ionization tracks created by γ-ray and high-energy electrons is a likely cause of the light yield nonproportionality of many inorganic scintillators. Therefore, kinetic Monte Carlo (KMC) simulations were carried out to investigate the scintillation properties of pure and thallium-doped CsI as a function of electron-hole pair density. The availability of recent experimental data on the excitation density dependence of the light yield of CsI following ultraviolet excitation allowed for an improved parameterization of the interactions between self-trapped excitons (STE) in the KMC model via dipole-dipole Förster transfer. The KMC simulationsmore » reveal that nonlinear quenching occurs very rapidly (within a few picoseconds) in the early stages of the scintillation process. In addition, the simulations predict that the concentration of thallium activators can affect the extent of nonlinear quenching as it has a direct influence on the STE density through STE dissociation and electron scavenging. This improved model will enable more realistic simulations of the nonproportional γ-ray and electron response of inorganic scintillators.« less

Electron mobility in monoclinic β-Ga2O3—Effect of plasmon-phonon coupling, anisotropy, and confinement

NASA Astrophysics Data System (ADS)

Ghosh, Krishnendu; Singisetti, Uttam

2017-11-01

This work reports an investigation of electron transport in monoclinic \\beta-Ga2O3 based on a combination of density functional perturbation theory based lattice dynamical computations, coupling calculation of lattice modes with collective plasmon oscillations and Boltzmann theory based transport calculations. The strong entanglement of the plasmon with the different longitudinal optical (LO) modes make the role LO-plasmon coupling crucial for transport. The electron density dependence of the electron mobility in \\beta-Ga2O3 is studied in bulk material form and also in the form of two-dimensional electron gas. Under high electron density a bulk mobility of 182 cm2/ V.s is predicted while in 2DEG form the corresponding mobility is about 418 cm2/V.s when remote impurities are present at the interface and improves further as the remote impurity center moves away from the interface. The trend of the electron mobility shows promise for realizing high electron mobility in dopant isolated electron channels. The experimentally observed small anisotropy in mobility is traced through a transient Monte Carlo simulation. It is found that the anisotropy of the IR active phonon modes is responsible for giving rise to the anisotropy in low-field electron mobility.

Saturation and negative temperature coefficient of electrical resistivity in liquid iron-sulfur alloys at high densities from first-principles calculations

NASA Astrophysics Data System (ADS)

Wagle, Fabian; Steinle-Neumann, Gerd; de Koker, Nico

2018-03-01

We report results on electronic transport properties of liquid Fe-S alloys at conditions of planetary cores, computed using first-principle techniques in the Kubo-Greenwood formalism. We describe a combined effect of resistivity saturation due to temperature, compression, and chemistry by comparing the electron mean free path from the Drude response of optical conductivity to the mean interatomic distance. At high compression and high sulfur concentration the Ioffe-Regel condition is satisfied, and the temperature coefficient of resistivity changes sign from positive to negative. We show that this happens due to a decrease in the d density of states at the Fermi level in response to thermal broadening.

Search for ionisation density effects in the radiation absorption stage in LiF:Mg,Ti.

PubMed

Nail, I; Horowitz, Y S; Oster, L; Brandan, M E; Rodríguez-Villafuerte, M; Buenfil, A E; Ruiz-Trejo, C; Gamboa-Debuen, I; Avila, O; Tovar, V M; Olko, P; Ipe, N

2006-01-01

Optical absorption (OA) dose-response of LiF:Mg,Ti (TLD-100) is studied as a function of electron energy (ionisation density) and irradiation dose. Contrary to the situation in thermoluminescence dose-response where the supralinearity is strongly energy-dependent, no dependence of the OA dose filling constants on energy is observed. This result is interpreted as indicating a lack of competitive process in the radiation absorption stage. The lack of an energy dependence of the dose filling constant also suggests that the charge carrier migration distances are sufficiently large to smear out the differences in the non-uniform distribution of ionisation events created by the impinging gamma/electron radiation of various energies.

Electron correlation and the self-interaction error of density functional theory

NASA Astrophysics Data System (ADS)

Polo, Victor; Kraka, Elfi; Cremer, Dieter

The self-interaction error (SIE) of commonly used DFT functionals has been systematically investigated by comparing the electron density distribution ρ( r ) generated by self-interaction corrected DFT (SIC-DFT) with a series of reference densities obtained by DFT or wavefunction theory (WFT) methods that cover typical electron correlation effects. Although the SIE of GGA functionals is considerably smaller than that of LDA functionals, it has significant consequences for the coverage of electron correlation effects at the DFT level of theory. The exchange SIE mimics long range (non-dynamic) pair correlation effects, and is responsible for the fact that the electron density of DFT exchange-only calculations resembles often that of MP4, MP2 or even CCSD(T) calculations. Changes in the electron density caused by SICDFT exchange are comparable with those that are associated with HF exchange. Correlation functionals contract the density towards the bond and the valence region, thus taking negative charge out of the van der Waals region where these effects are exaggerated by the influence of the SIE of the correlation functional. Hence, SIC-DFT leads in total to a relatively strong redistribution of negative charge from van der Waals, non-bonding, and valence regions of heavy atoms to the bond regions. These changes, although much stronger, resemble those obtained when comparing the densities of hybrid functionals such as B3LYP with the corresponding GGA functional BLYP. Hence, the balanced mixing of local and non-local exchange and correlation effects as it is achieved by hybrid functionals mimics SIC-DFT and can be considered as an economic way to include some SIC into standard DFT. However, the investigation shows also that the SIC-DFT description of molecules is unreliable because the standard functionals used were optimized for DFT including the SIE.

Fluid simulation of species concentrations in capacitively coupled N2/Ar plasmas: Effect of gas proportion

NASA Astrophysics Data System (ADS)

Liang, Ying-Shuang; Liu, Gang-Hu; Xue, Chan; Liu, Yong-Xin; Wang, You-Nian

2017-05-01

A two-dimensional self-consistent fluid model and the experimental diagnostic are employed to investigate the dependencies of species concentrations on the gas proportion in the capacitive N2/Ar discharges operated at 60 MHz, 50 Pa, and 140 W. The results indicate that the N2/Ar proportion has a considerable impact on the species densities. As the N2 fraction increases, the electron density, as well as the Ar+ and Arm densities, decreases remarkably. On the contrary, the N2 + density is demonstrated to increase monotonically with the N2 fraction. Moreover, the N density is observed to increase significantly with the N2 fraction at the N2 fractions below 40%, beyond which it decreases slightly. The electrons are primarily generated via the electron impact ionization of the feed gases. The electron impact ionization of Ar essentially determines the Ar+ density. For the N2 + production, the charge transition process between the Ar+ ions and the feed gas N2 dominates at low N2 fraction, while the electron impact ionization of N2 plays the more important role at high N2 fraction. At any gas mixtures, more than 60% Arm atoms are generated through the radiative decay process from Ar(4p). The dissociation of the feed gas N2 by the excited Ar atoms and by the electrons is responsible for the N formation at low N2 fraction and high N2 fraction, respectively. To validate the simulation results, the floating double probe and the optical emission spectroscopy are employed to measure the total positive ion density and the emission intensity originating from Ar(4p) transitions, respectively. The results from the simulation show a qualitative agreement with that from the experiment, which indicates the reliable model.

Study of solar flare induced D-region ionosphere changes using VLF amplitude observations at a low latitude site

NASA Astrophysics Data System (ADS)

Tan, L. M.; Thu, N. N.; Ha, T. Q.; Marbouti, M.

2014-06-01

About 26 solar flare events from C2.56 to X3.2 classes were obtained and analyzed at Tay Nguyen University, Vietnam (12.56°N, 108.02°E) during May - December 2013 using very low frequency remote sensing to understand the responses of low latitude D-region ionosphere during solar flares. The observed VLF amplitude perturbations are used as the input parameters for the simulated Long Wavelength Propagation Capability (LWPC) program, using Wait's model of lower ionosphere, to calculate two Wait's parameters, viz. the reflection height (H') and the sharpness factor (?). The results reveal that when X-ray irradiance is increased, ? increased from 0.3 to 0.506 km-1, while H' decreased from 74 to 60 km. The electron density increased at the height of 74 km with 1-3 orders of magnitude during solar flares. These phenomena can be explained as: the ionization due to X-ray irradiance becomes greater than that due to cosmic rays and Lyman-α radiation, which increases the electron density profile. The present results are in agreement with the earlier results. The 3D representation of the electron density changes with altitude and time supports to fully understand the shape of the electron density changes due to X-ray flares. The shape variation of electron density is roughly followed to the variation of the amplitude perturbation and keeps this rule for different altitudes. It is also found that the electron density versus the height in lower latitude D-region ionosphere increases more rapidly during solar flares.

Beam energy spread in FERMI@elettra gun and linac induced by intrabeam scattering

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zholents, Alexander A; Zholents, Alexander A; Zolotorev, Max S.

Intrabeam scattering (IBS) of electrons in the pre-cathode area in the electron guns know in the literature as Boersh effect is responsible for a growth of the electron beam energy spread there. Albeit most visible within the electron gun where the electron beam density is large and the energy spread is small, the IBS acts all along the entire electron beam pass through the Linac. In this report we calculate the energy spread induced by IBS in the FERMI@elettra electron gun.

Effect of metal sulfide pulp density on gene expression of electron transporters in Acidithiobacillus sp. FJ2.

PubMed

Fatemi, Faezeh; Miri, Saba; Jahani, Samaneh

2017-05-01

In Acidithiobacillus ferrooxidans, one of the most important bioleaching bacterial species, the proteins encoded by the rus operon are involved in the electron transfer from Fe 2+ to O 2 . To obtain further knowledge about the mechanism(s) involved in the adaptive responses of the bacteria to growth on the different uranium ore pulp densities, we analyzed the expression of the four genes from the rus operon by real-time PCR, when Acidithiobacillus sp. FJ2 was grown in the presence of different uranium concentrations. The uranium bioleaching results showed the inhibitory effects of the metal pulp densities on the oxidation activity of the bacteria which can affect Eh, pH, Fe oxidation and uranium extractions. Gene expression analysis indicated that Acidithiobacillus sp. FJ2 tries to survive in the stress with increasing in the expression levels of cyc2, cyc1, rus and coxB, but the metal toxicity has a negative effect on the gene expression in different pulp densities. These results indicated that Acidithiobacillus sp. FJ2 could leach the uranium even in high pulp density (50%) by modulation in rus operon gene responses.

Control of plasma properties in a short direct-current glow discharge with active boundaries

DOE Office of Scientific and Technical Information (OSTI.GOV)

Adams, S. F.; Demidov, V. I., E-mail: vladimir.demidov@mail.wvu.edu; West Virginia University, Morgantown, West Virginia 26506

2016-02-15

To demonstrate controlling electron/metastable density ratio and electron temperature by applying negative voltages to the active (conducting) discharge wall in a low-pressure plasma with nonlocal electron energy distribution function, modeling has been performed in a short (lacking the positive-column region) direct-current glow discharge with a cold cathode. The applied negative voltage can modify the trapping of the low-energy part of the energetic electrons that are emitted from the cathode sheath and that arise from the atomic and molecular processes in the plasma within the device volume. These electrons are responsible for heating the slow, thermal electrons, while production of slowmore » electrons (ions) and metastable atoms is mostly due to the energetic electrons with higher energies. Increasing electron temperature results in increasing decay rate of slow, thermal electrons (ions), while decay rate of metastable atoms and production rates of slow electrons (ions) and metastable atoms practically are unchanged. The result is in the variation of electron/metastable density ratio and electron temperature with the variation of the wall negative voltage.« less

Electronic response of rare-earth magnetic-refrigeration compounds GdX2 (X = Fe and Co)

NASA Astrophysics Data System (ADS)

Bhatt, Samir; Ahuja, Ushma; Kumar, Kishor; Heda, N. L.

2018-05-01

We present the Compton profiles (CPs) of rare-earth-transition metal compounds GdX2 (X = Fe and Co) using 740 GBq 137Cs Compton spectrometer. To compare the experimental momentum densities, we have also computed the CPs, electronic band structure, density of states (DOS) and Mulliken population (MP) using linear combination of atomic orbitals (LCAO) method. Local density and generalized gradient approximations within density functional theory (DFT) along with the hybridization of Hartree-Fock and DFT (B3LYP and PBE0) have been considered under the framework of LCAO scheme. It is seen that the LCAO-B3LYP based momentum densities give a better agreement with the experimental data for both the compounds. The energy bands and DOS for both the spin-up and spin-down states show metallic like character of the reported intermetallic compounds. The localization of 3d electrons of Co and Fe has also been discussed in terms of equally normalized CPs and MP data. Discussion on magnetization using LCAO method is also included.

Tight-binding approximations to time-dependent density functional theory — A fast approach for the calculation of electronically excited states

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rüger, Robert, E-mail: rueger@scm.com; Department of Theoretical Chemistry, Vrije Universiteit Amsterdam, De Boelelaan 1083, 1081 HV Amsterdam; Wilhelm-Ostwald-Institut für Physikalische und Theoretische Chemie, Linnéstr. 2, 04103 Leipzig

2016-05-14

We propose a new method of calculating electronically excited states that combines a density functional theory based ground state calculation with a linear response treatment that employs approximations used in the time-dependent density functional based tight binding (TD-DFTB) approach. The new method termed time-dependent density functional theory TD-DFT+TB does not rely on the DFTB parametrization and is therefore applicable to systems involving all combinations of elements. We show that the new method yields UV/Vis absorption spectra that are in excellent agreement with computationally much more expensive TD-DFT calculations. Errors in vertical excitation energies are reduced by a factor of twomore » compared to TD-DFTB.« less

Switchable pH-responsive polymeric membranes prepared via block copolymer micelle assembly.

PubMed

Nunes, Suzana P; Behzad, Ali Reza; Hooghan, Bobby; Sougrat, Rachid; Karunakaran, Madhavan; Pradeep, Neelakanda; Vainio, Ulla; Peinemann, Klaus-Viktor

2011-05-24

A process is described to manufacture monodisperse asymmetric pH-responsive nanochannels with very high densities (pore density >2 × 10(14) pores per m(2)), reproducible in m(2) scale. Cylindric pores with diameters in the sub-10 nm range and lengths in the 400 nm range were formed by self-assembly of metal-block copolymer complexes and nonsolvent-induced phase separation. The film morphology was tailored by taking into account the stability constants for a series of metal-polymer complexes and confirmed by AFM. The distribution of metal-copolymer micelles was imaged by transmission electron microscopy tomography. The pH response of the polymer nanochannels is the strongest reported with synthetic pores in the nm range (reversible flux increase of more than 2 orders of magnitude when switching the pH from 2 to 8) and could be demonstrated by cryo-field emission scanning electron microscopy, SAXS, and ultra/nanofiltration experiments.

Electron Scattering from MERCURY-198 and Mercury -204.

NASA Astrophysics Data System (ADS)

Laksanaboonsong, Jarungsaeng

This experiment is the first electron scattering study on mercury isotopes. Electron scattering from ^{198}Hg and ^{204 }Hg has been performed at the NIKHEF-K Medium Energy Accelerator. Measured cross sections cover an effective momentum transfer range from 0.4 to 2.9 fm^ {-1}. Elastic cross sections were determined for scattering from both isotopes. Cross section for inelastic excitations in ^{198}Hg below 3 MeV were also determined. Measured cross sections were fit using DWBA phase shift codes to determine coefficients for Fourier-Bessel expansions of ground state and transition charge densities. Differences between the ground state charge densities of the two isotopes reveal the effect of the polarization of the proton core in response to the addition of neutrons. Spin and parity of several excited states of ^{198}Hg were determined. Extracted transition densities of these states show their predominantly collective nature. Charge densities for members of the ground state rotational band were compared with axially symmetric Hartree-Fock and geometrical model predictions.

NMR shieldings from density functional perturbation theory: GIPAW versus all-electron calculations

NASA Astrophysics Data System (ADS)

de Wijs, G. A.; Laskowski, R.; Blaha, P.; Havenith, R. W. A.; Kresse, G.; Marsman, M.

2017-02-01

We present a benchmark of the density functional linear response calculation of NMR shieldings within the gauge-including projector-augmented-wave method against all-electron augmented-plane-wave+local-orbital and uncontracted Gaussian basis set results for NMR shieldings in molecular and solid state systems. In general, excellent agreement between the aforementioned methods is obtained. Scalar relativistic effects are shown to be quite large for nuclei in molecules in the deshielded limit. The small component makes up a substantial part of the relativistic corrections.

NMR shieldings from density functional perturbation theory: GIPAW versus all-electron calculations.

PubMed

de Wijs, G A; Laskowski, R; Blaha, P; Havenith, R W A; Kresse, G; Marsman, M

2017-02-14

We present a benchmark of the density functional linear response calculation of NMR shieldings within the gauge-including projector-augmented-wave method against all-electron augmented-plane-wave+local-orbital and uncontracted Gaussian basis set results for NMR shieldings in molecular and solid state systems. In general, excellent agreement between the aforementioned methods is obtained. Scalar relativistic effects are shown to be quite large for nuclei in molecules in the deshielded limit. The small component makes up a substantial part of the relativistic corrections.

The upgrade of the Thomson scattering system for measurement on the C-2/C-2U devices

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhai, K.; Schindler, T.; Kinley, J.

The C-2/C-2U Thomson scattering system has been substantially upgraded during the latter phase of C-2/C-2U program. A Rayleigh channel has been added to each of the three polychromators of the C-2/C-2U Thomson scattering system. Onsite spectral calibration has been applied to avoid the issue of different channel responses at different spots on the photomultiplier tube surface. With the added Rayleigh channel, the absolute intensity response of the system is calibrated with Rayleigh scattering in argon gas from 0.1 to 4 Torr, where the Rayleigh scattering signal is comparable to the Thomson scattering signal at electron densities from 1 × 10{supmore » 13} to 4 × 10{sup 14} cm{sup −3}. A new signal processing algorithm, using a maximum likelihood method and including detailed analysis of different noise contributions within the system, has been developed to obtain electron temperature and density profiles. The system setup, spectral and intensity calibration procedure and its outcome, data analysis, and the results of electron temperature/density profile measurements will be presented.« less

Generation of Superponderomotive Electrons in Multipicosecond Interactions of Kilojoule Laser Beams with Solid-Density Plasmas.

PubMed

Sorokovikova, A; Arefiev, A V; McGuffey, C; Qiao, B; Robinson, A P L; Wei, M S; McLean, H S; Beg, F N

2016-04-15

The interaction of a multipicosecond, kilojoule laser pulse with a surface of a solid target has been shown to produce electrons with energies far beyond the free-electron ponderomotive limit m_{e}c^{2}a_{0}^{2}/2. Particle-in-cell simulations indicate that an increase in the pulse duration from 1 to 10 ps leads to the formation of a low-density shelf (about 10% of the critical density). The shelf extends over 100  μm toward the vacuum side, with a nonstationary potential barrier forming in that area. Electrons reflected from the barrier gain superponderomotive energy from the potential. Some electrons experience an even greater energy gain due to ponderomotive acceleration when their "dephasing rate" R=γ-p_{x}/m_{e}c drops well below unity, thus increasing acceleration by a factor of 1/R. Both 1D and 2D simulations indicate that these mechanisms are responsible for the generation of extensive thermal distributions with T_{e}>10  MeV and a high-energy cutoff of hundreds of MeV.

Semi-local machine-learned kinetic energy density functional with third-order gradients of electron density

NASA Astrophysics Data System (ADS)

Seino, Junji; Kageyama, Ryo; Fujinami, Mikito; Ikabata, Yasuhiro; Nakai, Hiromi

2018-06-01

A semi-local kinetic energy density functional (KEDF) was constructed based on machine learning (ML). The present scheme adopts electron densities and their gradients up to third-order as the explanatory variables for ML and the Kohn-Sham (KS) kinetic energy density as the response variable in atoms and molecules. Numerical assessments of the present scheme were performed in atomic and molecular systems, including first- and second-period elements. The results of 37 conventional KEDFs with explicit formulae were also compared with those of the ML KEDF with an implicit formula. The inclusion of the higher order gradients reduces the deviation of the total kinetic energies from the KS calculations in a stepwise manner. Furthermore, our scheme with the third-order gradient resulted in the closest kinetic energies to the KS calculations out of the presented functionals.

Modulational instability of helicon waves in a magnetoactive semiconductor n-InSb

NASA Astrophysics Data System (ADS)

Salimullah, M.; Ferdous, T.

1984-03-01

In this paper the modulational instabilithy of a beam of high amplitude helicon wave in a magnetoactive piezoelectric semiconductor is studied. The nonlinear response of electrons in the semiconductor plasma has been found by following the fluid model of homogeneous plasmas. The low frequency nonlinearity has been taken through the ponderomotive force on electrons, whereas the nonlinearity in the scattered helicon waves arises through the nonlinear current densities of electrons. For typical plasma parameters in n-type indium antimonide and for a considerable power density (approximately 20 kW/sq cm) of the incident helicon beam, the growth rate of the modulational instability is quite high (approximately 10 to the 7th rad/s).

Energy flux and characteristic energy of an elemental auroral structure

NASA Technical Reports Server (NTRS)

Lanchester, B. S.; Palmer, J. R.; Rees, M. H.; Lummerzheim, D.; Kaila, K.; Turunen, T.

1994-01-01

Electron density profiles acquired with the EISCAT radar at 0.2 s time resolution, together with TV images and photometric intensities, were used to study the characteristics of thin (less than 1 km) auroral arc structures that drifted through the field of view of the instruments. It is demonstrated that both high time and space resolution are essential for deriving the input parameters of the electron flux responsible for the elemental auroral structures. One such structure required a 400 mW/sq m (erg/sq cm s) downward energy flux carried by an 8 keV monochromatic electron flux equivalent to a current density of 50 micro Angstrom/sq m.

Effects of Convection Electric Fields on Modeled Plasmaspheric Densities and ccc Temperatures

NASA Technical Reports Server (NTRS)

Comfort, Richard H.; Richards, Phil G.; Liao, Jin-Hua; Craven, Paul D.

1998-01-01

This paper examines the effects of convection electric fields on plasmaspheric H+, O+, He+, and N+ densities and electron and ion temperatures. These effects are studied with the aid of the Field Line Interhemispheric Plasma (FLIP) model, which has recently been extended to include the effects of ExB drifts. The FLIP model solves the continuity and momentum equations for the major ion species as well as the energy equations for ions and electrons along entire drifting flux tubes from 100 km altitude in the northern hemisphere to 100 km altitude in the southern hemisphere. Electron heating in the ionosphere and plasmasphere is provided by the solution of two-stream equations for photoelectrons. The dawn-dusk electric field imposed by the solar wind causes changes in plasmaspheric density and temperature as the plasma drifts onto flux tubes having different volumes. In an idealized convection model, outward drifts in the afternoon cause decreases in the plasmasphere density and temperature while inward drifts in the evening cause increases in plasmasphere density and temperature. In this paper we examine the effects of convection electric fields on the rate of refilling of flux tubes and investigate the hypothesis that convection electric fields are responsible for the unusually high evening electron temperatures and the post-midnight density maxima often observed in the winter ionosphere above Millstone Hill.

Nonlinear Upshift of Trapped Electron Mode Critical Density Gradient: Simulation and Experiment

NASA Astrophysics Data System (ADS)

Ernst, D. R.

2012-10-01

A new nonlinear critical density gradient for pure trapped electron mode (TEM) turbulence increases strongly with collisionality, saturating at several times the linear threshold. The nonlinear TEM threshold appears to limit the density gradient in new experiments subjecting Alcator C-Mod internal transport barriers to modulated radio-frequency heating. Gyrokinetic simulations show the nonlinear upshift of the TEM critical density gradient is associated with long-lived zonal flow dominated states [1]. This introduces a strong temperature dependence that allows external RF heating to control TEM turbulent transport. During pulsed on-axis heating of ITB discharges, core electron temperature modulations of 50% were produced. Bursts of line-integrated density fluctuations, observed on phase contrast imaging, closely follow modulations of core electron temperature inside the ITB foot. Multiple edge fluctuation measurements show the edge response to modulated heating is out of phase with the core response. A new limit cycle stability diagram shows the density gradient appears to be clamped during on-axis heating by the nonlinear TEM critical density gradient, rather than by the much lower linear threshold. Fluctuation wavelength spectra will be quantitatively compared with nonlinear TRINITY/GS2 gyrokinetic transport simulations, using an improved synthetic diagnostic. In related work, we are implementing the first gyrokinetic exact linearized Fokker Planck collision operator [2]. Initial results show short wavelength TEMs are fully stabilized by finite-gyroradius collisional effects for realistic collisionalities. The nonlinear TEM threshold and its collisionality dependence may impact predictions of density peaking based on quasilinear theory, which excludes zonal flows.[4pt] In collaboration with M. Churchill, A. Dominguez, C. L. Fiore, Y. Podpaly, M. L. Reinke, J. Rice, J. L. Terry, N. Tsujii, M. A. Barnes, I. Bespamyatnov, R. Granetz, M. Greenwald, A. Hubbard, J. W. Hughes, M. Landreman, B. Li, Y. Ma, P. Phillips, M. Porkolab, W. Rowan, S. Wolfe, and S. Wukitch.[4pt] [1] D. R. Ernst et al., Proc. 21st IAEA Fusion Energy Conference, Chengdu, China, paper IAEA-CN-149/TH/1-3 (2006). http://www-pub.iaea.org/MTCD/Meetings/FEC200/th1-3.pdf[0pt] [2] B. Li and D.R. Ernst, Phys. Rev. Lett. 106, 195002 (2011).

Optical study of the free-carrier response of LaTiO3/SrTiO3 superlattices.

PubMed

Seo, S S A; Choi, W S; Lee, H N; Yu, L; Kim, K W; Bernhard, C; Noh, T W

2007-12-31

We used infrared spectroscopic ellipsometry to investigate the electronic properties of LaTiO_{3}/SrTiO_{3} superlattices (SLs). Our results indicated that, independent of the SL periodicity and individual layer thickness, the SLs exhibited a Drude metallic response with sheet carrier density per interface approximately 3x10;{14} cm;{-2}. This is probably due to the leakage of d electrons at interfaces from the Mott insulator LaTiO3 to the band insulator SrTiO3. We observed a carrier relaxation time approximately 35 fs and mobility approximately 35 cm;{2} V-1 s;{-1} at 10 K, and an unusual temperature dependence of carrier density that was attributed to the dielectric screening of quantum paraelectric SrTiO3.

Nonadiabatic electron response in the Hasegawa-Wakatani equations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Stoltzfus-Dueck, T.; Scott, B. D.; Krommes, J. A.

2013-08-15

Tokamak edge turbulence is strongly influenced by parallel electron physics, which relaxes density and potential fluctuations towards electron adiabatic response. Beginning with the paradigmatic Hasegawa-Wakatani equations (HWEs) for resistive tokamak edge turbulence, a unique decomposition of the electric potential (φ) into adiabatic (a) and nonadiabatic (b) portions is derived, based on the requirement that a neither drive nor respond to the parallel current j{sub ∥}. The form of the decomposition clarifies that, at perpendicular scales large relative to the sound radius, the electron adiabatic response controls the nonzonal φ, not the fluctuating density n. Simple energy balance arguments allow onemore » to rigorously bound the ratio of rms nonzonal nonadiabatic fluctuations (b(tilde sign)) relative to adiabatic ones (ã). The role of the vorticity nonlinearity in transferring energy between adiabatic and nonadiabatic fluctuations aids intuitive understanding of self-sustained turbulence in the HWEs. When the normalized parallel resistivity is weak, b(tilde sign) becomes effectively slaved, allowing the reduction to an approximate one-field model that remains valid for strong turbulence. In addition to guiding physical intuition, the one-field reduction should greatly ease further analytical manipulations. Direct numerical simulation of the 2D HWEs confirms the convergence of the asymptotic formula for b(tilde sign)« less

Nonlocal kinetic energy functional from the jellium-with-gap model: Applications to orbital-free density functional theory

NASA Astrophysics Data System (ADS)

Constantin, Lucian A.; Fabiano, Eduardo; Della Sala, Fabio

2018-05-01

Orbital-free density functional theory (OF-DFT) promises to describe the electronic structure of very large quantum systems, being its computational cost linear with the system size. However, the OF-DFT accuracy strongly depends on the approximation made for the kinetic energy (KE) functional. To date, the most accurate KE functionals are nonlocal functionals based on the linear-response kernel of the homogeneous electron gas, i.e., the jellium model. Here, we use the linear-response kernel of the jellium-with-gap model to construct a simple nonlocal KE functional (named KGAP) which depends on the band-gap energy. In the limit of vanishing energy gap (i.e., in the case of metals), the KGAP is equivalent to the Smargiassi-Madden (SM) functional, which is accurate for metals. For a series of semiconductors (with different energy gaps), the KGAP performs much better than SM, and results are close to the state-of-the-art functionals with sophisticated density-dependent kernels.

Electron temperature response to ECRH on FTU tokamak in transient conditions.

NASA Astrophysics Data System (ADS)

Jacchia, A.; Bruschi, A.; Cirant, S.; Granucci, G.; Sozzi, C.; de Luca, F.; Amadeo, P.; Bracco, G.; Tudisco, O.

2001-10-01

Steady-state electron heat transport analysis of FTU high density plasmas under Electron Cyclotron Heating (ECRH) shows "stiff" electron temperature profiles [1,2,3]. Plasma response to off-axis EC heating, in fact, exibits a lower limit to electron temperature gradient length, Lc , below which electron thermal conductivity switches to higher values. Stiffness, however, is attenuated in the plasma core of saw-tooth free discharges with flat-hollow temperature profile and during current ramp-up [3,4,5], in which cases the temperature gradient length can be brought to very low values by means of on-axis ECH. Steady and current ramp-up discharges probed by steady and modulated ECH are analyzed in terms of stiffnes. Critical gradient length dependence on local features of computed current density profile is discussed. [1] Sozzi, C. et al., Paper EXP5/13, Plasma Phys. Contr. Fus. Res., Proc.18th IAEA Conf., Sorrento, 2000. [2] Jacchia, A. et al. Topical Conference on Radio Frequency Power in Plasmas, Oxnard, USA, (2001). [3] Cirant, S. et al. Topical Conference on Radio Frequency Power in Plasmas, Oxnard, USA, (2001). [4] Sozzi, C. et al., EPS, Madeira 2001. [5] Bracco, G. et al.,Plasma Phys. Contr. Fus. Res., Proc.18th IAEA Conf., Sorrento, 2000.

Ionospheric Scintillations from Conjugate Stations during the 2015 St. Patrick Storm.

NASA Astrophysics Data System (ADS)

D'angelo, G.; Piersanti, M.; Alfonsi, L.; Spogli, L.

2016-12-01

The storm onset on the St. Patrick day of March 2015 triggered several fluctuations of the electron density causing severe scintillations at polar latitudes of both hemispheres. L-band monitoring of the ionosphere can be accomplished by means of specially modified GNSS (Global Navigation Satellite Systems) receivers capable to sample the received signals at 50 Hz. Thanks to the availability of data acquired by such kind of devices, we had the opportunity to investigate the ionospheric response, in terms of GPS phase scintillations, recorded at ground in Antarctica and in the Arctic. In particular, we analyzed data from Eureka (79.99°N, 274.10°E) and Concordia (75.10°S, 123.35°E) stations to look at the conjugate response of the ionosphere to the most intense storm of the current solar cycle. We found an asymmetric response of the intensity of the phase scintillations recorded at the same Universal Time (UT) by the two stations during the main phase of the storm. While we found a completely asymmetric response (in terms of hemisphere, UT and intensity) during the recovery phase. By using the POES and GOES magnetospheric field and electron density data, we evaluated the magnetospheric field and the electron flux responses to the storm. We used the TS04 (Tsyganenko and Sitnov, 2005) model prevision to estimate the current configurations that better reproduce the actual magnetospheric observations. Additionally, we adopted the Rankine-Hugoniot conditions, applied to L1 satellites measurements, to assess the normal direction of the interplanetary shock. The proposed multi-disciplinary approach revealed to be a powerful tool to explain the symmetric/asymmetric response of the scintillations occurrence over the two conjugated stations. The storm onset on the St. Patrick day of March 2015 triggered several fluctuations of the electron density causing severe scintillations at polar latitudes of both hemispheres. L-band monitoring of the ionosphere can be accomplished by means of specially modified GNSS (Global Navigation Satellite Systems) receivers capable to sample the received signals at 50 Hz. Thanks to the availability of data acquired by such kind of devices, we had the opportunity to investigate the ionospheric response, in terms of GPS phase scintillations, recorded at ground in Antarctica and in the Arctic. In particular, we analyzed data from Eureka (79.99°N, 274.10°E) and Concordia (75.10°S, 123.35°E) stations to look at the conjugate response of the ionosphere to the most intense storm of the current solar cycle. We found an asymmetric response of the intensity of the phase scintillations recorded at the same Universal Time (UT) by the two stations during the main phase of the storm. While we found a completely asymmetric response (in terms of hemisphere, UT and intensity) during the recovery phase. By using the POES and GOES magnetospheric field and electron density data, we evaluated the magnetospheric field and the electron flux responses to the storm. We used the TS04 (Tsyganenko and Sitnov, 2005) model prevision to estimate the current configurations that better reproduce the actual magnetospheric observations. Additionally, we adopted the Rankine-Hugoniot conditions, applied to L1 satellites measurements, to assess the normal direction of the interplanetary shock. The proposed multi-disciplinary approach revealed to be a powerful tool to explain the symmetric/asymmetric response of the scintillations occurrence over the two conjugated stations.

Grand canonical electronic density-functional theory: Algorithms and applications to electrochemistry

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sundararaman, Ravishankar; Goddard, III, William A.; Arias, Tomas A.

First-principles calculations combining density-functional theory and continuum solvation models enable realistic theoretical modeling and design of electrochemical systems. When a reaction proceeds in such systems, the number of electrons in the portion of the system treated quantum mechanically changes continuously, with a balancing charge appearing in the continuum electrolyte. A grand-canonical ensemble of electrons at a chemical potential set by the electrode potential is therefore the ideal description of such systems that directly mimics the experimental condition. We present two distinct algorithms: a self-consistent field method and a direct variational free energy minimization method using auxiliary Hamiltonians (GC-AuxH), to solvemore » the Kohn-Sham equations of electronic density-functional theory directly in the grand canonical ensemble at fixed potential. Both methods substantially improve performance compared to a sequence of conventional fixed-number calculations targeting the desired potential, with the GC-AuxH method additionally exhibiting reliable and smooth exponential convergence of the grand free energy. Lastly, we apply grand-canonical density-functional theory to the under-potential deposition of copper on platinum from chloride-containing electrolytes and show that chloride desorption, not partial copper monolayer formation, is responsible for the second voltammetric peak.« less

Grand canonical electronic density-functional theory: Algorithms and applications to electrochemistry.

PubMed

Sundararaman, Ravishankar; Goddard, William A; Arias, Tomas A

2017-03-21

First-principles calculations combining density-functional theory and continuum solvation models enable realistic theoretical modeling and design of electrochemical systems. When a reaction proceeds in such systems, the number of electrons in the portion of the system treated quantum mechanically changes continuously, with a balancing charge appearing in the continuum electrolyte. A grand-canonical ensemble of electrons at a chemical potential set by the electrode potential is therefore the ideal description of such systems that directly mimics the experimental condition. We present two distinct algorithms: a self-consistent field method and a direct variational free energy minimization method using auxiliary Hamiltonians (GC-AuxH), to solve the Kohn-Sham equations of electronic density-functional theory directly in the grand canonical ensemble at fixed potential. Both methods substantially improve performance compared to a sequence of conventional fixed-number calculations targeting the desired potential, with the GC-AuxH method additionally exhibiting reliable and smooth exponential convergence of the grand free energy. Finally, we apply grand-canonical density-functional theory to the under-potential deposition of copper on platinum from chloride-containing electrolytes and show that chloride desorption, not partial copper monolayer formation, is responsible for the second voltammetric peak.

Grand canonical electronic density-functional theory: Algorithms and applications to electrochemistry

DOE PAGES

Sundararaman, Ravishankar; Goddard, III, William A.; Arias, Tomas A.

2017-03-16

First-principles calculations combining density-functional theory and continuum solvation models enable realistic theoretical modeling and design of electrochemical systems. When a reaction proceeds in such systems, the number of electrons in the portion of the system treated quantum mechanically changes continuously, with a balancing charge appearing in the continuum electrolyte. A grand-canonical ensemble of electrons at a chemical potential set by the electrode potential is therefore the ideal description of such systems that directly mimics the experimental condition. We present two distinct algorithms: a self-consistent field method and a direct variational free energy minimization method using auxiliary Hamiltonians (GC-AuxH), to solvemore » the Kohn-Sham equations of electronic density-functional theory directly in the grand canonical ensemble at fixed potential. Both methods substantially improve performance compared to a sequence of conventional fixed-number calculations targeting the desired potential, with the GC-AuxH method additionally exhibiting reliable and smooth exponential convergence of the grand free energy. Lastly, we apply grand-canonical density-functional theory to the under-potential deposition of copper on platinum from chloride-containing electrolytes and show that chloride desorption, not partial copper monolayer formation, is responsible for the second voltammetric peak.« less

Excitation energies from range-separated time-dependent density and density matrix functional theory.

PubMed

Pernal, Katarzyna

2012-05-14

Time-dependent density functional theory (TD-DFT) in the adiabatic formulation exhibits known failures when applied to predicting excitation energies. One of them is the lack of the doubly excited configurations. On the other hand, the time-dependent theory based on a one-electron reduced density matrix functional (time-dependent density matrix functional theory, TD-DMFT) has proven accurate in determining single and double excitations of H(2) molecule if the exact functional is employed in the adiabatic approximation. We propose a new approach for computing excited state energies that relies on functionals of electron density and one-electron reduced density matrix, where the latter is applied in the long-range region of electron-electron interactions. A similar approach has been recently successfully employed in predicting ground state potential energy curves of diatomic molecules even in the dissociation limit, where static correlation effects are dominating. In the paper, a time-dependent functional theory based on the range-separation of electronic interaction operator is rigorously formulated. To turn the approach into a practical scheme the adiabatic approximation is proposed for the short- and long-range components of the coupling matrix present in the linear response equations. In the end, the problem of finding excitation energies is turned into an eigenproblem for a symmetric matrix. Assignment of obtained excitations is discussed and it is shown how to identify double excitations from the analysis of approximate transition density matrix elements. The proposed method used with the short-range local density approximation (srLDA) and the long-range Buijse-Baerends density matrix functional (lrBB) is applied to H(2) molecule (at equilibrium geometry and in the dissociation limit) and to Be atom. The method accounts for double excitations in the investigated systems but, unfortunately, the accuracy of some of them is poor. The quality of the other excitations is in general much better than that offered by TD-DFT-LDA or TD-DMFT-BB approximations if the range-separation parameter is properly chosen. The latter remains an open problem.

Heating power at the substrate, electron temperature, and electron density in 2.45 GHz low-pressure microwave plasma

NASA Astrophysics Data System (ADS)

Kais, A.; Lo, J.; Thérèse, L.; Guillot, Ph.

2018-01-01

To control the temperature during a plasma treatment, an understanding of the link between the plasma parameters and the fundamental process responsible for the heating is required. In this work, the power supplied by the plasma onto the surface of a glass substrate is measured using the calorimetric method. It has been shown that the powers deposited by ions and electrons, and their recombination at the surface are the main contributions to the heating power. Each contribution is estimated according to the theory commonly used in the literature. Using the corona balance, the Modified Boltzmann Plot (MBP) is employed to determine the electron temperature. A correlation between the power deposited by the plasma and the results of the MBP has been established. This correlation has been used to estimate the electron number density independent of the Langmuir probe in considered conditions.

Mid-Latitude Ionospheric Disturbances Due to Geomagnetic Storms at ISS Altitudes

NASA Technical Reports Server (NTRS)

Minow, Joseph I.; Willis, Emily M.; Neergaard Parker, Linda

2014-01-01

Spacecraft charging of the International Space Station (ISS) is dominated by interaction of the US high voltage solar arrays with the F2-region ionosphere plasma environment. ISS solar array charging is enhanced in a high electron density environment due to the increased thermal electron currents to the edges of the solar cells. High electron temperature environments suppress charging due to formation of barrier potentials on the charged solar cell cover glass that restrict the charging currents to the cell edge [Mandell et al., 2003]. Environments responsible for strong solar array charging are therefore characterized by high electron densities and low electron temperatures. In support of the ISS space environmental effects engineering community, we are working to understand a number of features of solar array charging and to determine how well future charging behavior can be predicted from in-situ plasma density and temperature measurements. One aspect of this work is a need to characterize the magnitude of electron density and temperature variations that occur at ISS orbital altitudes (approximately 400 km) over time scales of days, the latitudes over which significant variations occur, and the time periods over which the disturbances persist once they start. This presentation provides examples of mid-latitude electron density and temperature disturbances at altitudes relevant to ISS using data sets and tools developed for our ISS plasma environment study. "Mid-latitude" is defined as the extra-tropical region between approx. 30 degrees to approx. 60 degrees magnetic latitude sampled by ISS over its 51.6 degree inclination orbit. We focus on geomagnetic storm periods because storms are well known drivers for disturbances in the ionospheric plasma environment.

Statistical density modification using local pattern matching

DOEpatents

Terwilliger, Thomas C.

2007-01-23

A computer implemented method modifies an experimental electron density map. A set of selected known experimental and model electron density maps is provided and standard templates of electron density are created from the selected experimental and model electron density maps by clustering and averaging values of electron density in a spherical region about each point in a grid that defines each selected known experimental and model electron density maps. Histograms are also created from the selected experimental and model electron density maps that relate the value of electron density at the center of each of the spherical regions to a correlation coefficient of a density surrounding each corresponding grid point in each one of the standard templates. The standard templates and the histograms are applied to grid points on the experimental electron density map to form new estimates of electron density at each grid point in the experimental electron density map.

Lateral terahertz hot-electron bolometer based on an array of Sn nanothreads in GaAs

NASA Astrophysics Data System (ADS)

Ponomarev, D. S.; Lavrukhin, D. V.; Yachmenev, A. E.; Khabibullin, R. A.; Semenikhin, I. E.; Vyurkov, V. V.; Ryzhii, M.; Otsuji, T.; Ryzhii, V.

2018-04-01

We report on the proposal and the theoretical and experimental studies of the terahertz hot-electron bolometer (THz HEB) based on a gated GaAs structure like the field-effect transistor with the array of parallel Sn nanothreads (Sn-NTs). The operation of the HEB is associated with an increase in the density of the delocalized electrons due to their heating by the incoming THz radiation. The quantum and the classical device models were developed, the quantum one was based on the self-consistent solution of the Poisson and Schrödinger equations, the classical model involved the Poisson equation and density of states omitting quantization. We calculated the electron energy distributions in the channels formed around the Sn-NTs for different gate voltages and found the fraction of the delocalized electrons propagating across the energy barriers between the NTs. Since the fraction of the delocalized electrons strongly depends on the average electron energy (effective temperature), the proposed THz HEB can exhibit an elevated responsivity compared with the HEBs based on more standard heterostructures. Due to a substantial anisotropy of the device structure, the THz HEB may demonstrate a noticeable polarization selectivity of the response to the in-plane polarized THz radiation. The features of the THz HEB might be useful in their practical applications in biology, medicine and material science.

The ‘cutting away’ of potential secondary electron tracks explains the effects of beam size and detector wall density in small-field photon dosimetry

NASA Astrophysics Data System (ADS)

Khee Looe, Hui; Delfs, Björn; Poppinga, Daniela; Jiang, Ping; Harder, Dietrich; Poppe, Björn

2018-01-01

The well-known field-size dependent overresponse in small-field photon-beam dosimetry of solid-state detectors equipped with very thin sensitive volumes, such as the PTW microDiamond, cannot be caused by the photon and electron interactions within these sensitive layers because they are only a few micrometers thick. The alternative explanation is that their overresponse is caused by the combination of two effects, the modification of the secondary electron fluence profile (i) by a field size too small to warrant lateral secondary electron equilibrium and (ii) by the density-dependent electron ranges in the structural detector materials placed in front of or backing the sensitive layer. The present study aims at the numerical demonstration and visualization of this combined mechanism. The lateral fluence profiles of the secondary electrons hitting a 1 µm thick scoring layer were Monte-Carlo simulated by modelling their generation and transport in the upstream or downstream adjacent layers of thickness 0.6 mm and densities from 0.0012 to 3 g cm-3, whose atomic composition was constantly kept water-like. The scoring layer/adjacent layer sandwich was placed in an infinite water phantom irradiated by circular 60Co, 6 MV and 15 MV photon beams with diameters from 3 to 40 mm. The interpretation starts from the ideal case of lateral secondary electron equilibrium, where the Fano theorem excludes any density effect. If the field size is then reduced, electron tracks potentially originating from source points outside the field border will then be numerically ‘cut away’. This geometrical effect reduces the secondary electron fluence at the field center, but the magnitude of this reduction also varies with the density-dependent electron ranges in the adjacent layers. This combined mechanism, which strongly depends on the photon spectrum, explains the field size and material density effect on the response of detectors with very thin sensitive layers used in small-field photon-beam dosimetry.

Invited Paper - Density functional theory: coverage of dynamic and non-dynamic electron correlation effects

NASA Astrophysics Data System (ADS)

Cremer, Dieter

The electron correlation effects covered by density functional theory (DFT) can be assessed qualitatively by comparing DFT densities ρ(r) with suitable reference densities obtained with wavefunction theory (WFT) methods that cover typical electron correlation effects. The analysis of difference densities ρ(DFT)-ρ(WFT) reveals that LDA and GGA exchange (X) functionals mimic non-dynamic correlation effects in an unspecified way. It is shown that these long range correlation effects are caused by the self-interaction error (SIE) of standard X functionals. Self-interaction corrected (SIC) DFT exchange gives, similar to exact exchange, for the bonding region a delocalized exchange hole, and does not cover any correlation effects. Hence, the exchange SIE is responsible for the fact that DFT densities often resemble MP4 or MP2 densities. The correlation functional changes X-only DFT densities in a manner observed when higher order coupling effects between lower order N-electron correlation effects are included. Hybrid functionals lead to changes in the density similar to those caused by SICDFT, which simply reflects the fact that hybrid functionals have been developed to cover part of the SIE and its long range correlation effects in a balanced manner. In the case of spin-unrestricted DFT (UDFT), non-dynamic electron correlation effects enter the calculation both via the X functional and via the wavefunction, which may cause a double-counting of correlation effects. The use of UDFT in the form of permuted orbital and broken-symmetry DFT (PO-UDFT, BS-UDFT) can lead to reasonable descriptions of multireference systems provided certain conditions are fulfilled. More reliable, however, is a combination of DFT and WFT methods, which makes the routine description of multireference systems possible. The development of such methods implies a separation of dynamic and non-dynamic correlation effects. Strategies for accomplishing this goal are discussed in general and tested in practice for CAS (complete active space)-DFT.

Investigation of an electronic image enhancer for radiographs

NASA Technical Reports Server (NTRS)

Vary, A.

1972-01-01

Radiographs of nuclear and aerospace components were studied with a closed-circuit television system to determine the advantages of electronic enhancement in radiographic nondestructive evaluation. The radiographic images were examined on a television monitor under various degrees of magnification and enhancement. The enhancement was accomplished by generating a video signal whose amplitude is proportional to the rate of change of density. Points, lines, edges, and other density variations that are faintly registered in the original image are rendered in sharp relief. Examples of the applications of this mode of enhancement are discussed together with the system's dynamic response and resolution.

Investigation of an electronic image enhancer for radiographs.

NASA Technical Reports Server (NTRS)

Vary, A.

1972-01-01

Radiographs of nuclear and aerospace components were studied with a closed-circuit television system to determine the advantages of electronic enhancement in radiographic nondestructive evaluation. The radiographic images were examined on a television monitor under various degrees of magnification and enhancement. The enhancement was accomplished by generating a video signal whose amplitude is proportional to the rate of change of density. Points, lines, edges, and other density variations that are faintly registered in the original image are rendered in sharp relief. Examples of the applications of this mode of enhancement are discussed together with the system's dynamic response and resolution.

MEANS FOR CONTROLLING A NUCLEAR REACTOR

DOEpatents

Wilson, V.C.; Overbeck, W.P.; Slotin, L.; Froman, D.K.

1957-12-17

This patent relates to nuclear reactors of the type using a solid neutron absorbing material as a means for controlling the reproduction ratio of the system and thereby the power output. Elongated rods of neutron absorbing material, such as boron steel for example, are adapted to be inserted and removed from the core of tae reactor by electronic motors and suitable drive means. The motors and drive means are controlled by means responsive to the neutron density, such as ionization chambers. The control system is designed to be responsive also to the rate of change in neutron density to automatically maintain the total power output at a substantially constant predetermined value. A safety rod means responsive to neutron density is also provided for keeping the power output below a predetermined maximum value at all times.

Extraction of carrier mobility and interface trap density in InGaAs metal oxide semiconductor structures using gated Hall method

NASA Astrophysics Data System (ADS)

Chidambaram, Thenappan

III-V semiconductors are potential candidates to replace Si as a channel material in next generation CMOS integrated circuits owing to their superior carrier mobilities. Low density of states (DOS) and typically high interface and border trap densities (Dit) in high mobility group III-V semiconductors provide difficulties in quantification of Dit near the conduction band edge. The trap response above the threshold voltage of a MOSFET can be very fast, and conventional Dit extraction methods, based on capacitance/conductance response (CV methods) of MOS capacitors at frequencies <1MHz, cannot distinguish conducting and trapped carriers. In addition, the CV methods have to deal with high dispersion in the accumulation region that makes it a difficult task to measure the true oxide capacitance, Cox value. Another implication of these properties of III-V interfaces is an ambiguity of determination of electron density in the MOSFET channel. Traditional evaluation of carrier density by integration of the C-V curve, gives incorrect values for D it and mobility. Here we employ gated Hall method to quantify the D it spectrum at the high-K oxide/III-V semiconductor interface for buried and surface channel devices using Hall measurement and capacitance-voltage data. Determination of electron density directly from Hall measurements allows for obtaining true mobility values.

The structural, electronic and dynamic properties of the L1{sub 2}- type Co{sub 3}Ti alloy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Arikan, Nihat; Özduran, Mustafa

2014-10-06

The structural, electronic and dynamic properties of the cubic Co{sub 3}Ti alloy in L1{sub 2} structure have been investigated using a pseudopotential plane wave (PP-PW) method within the generalized gradient approximation proposed by Perdew–Burke–Ernzerhof (GGA-PBE). The structural properties, including the lattice constant, the bulk modulus and its pressure derivative agree reasonably with the previous results. The density of state (DOS), projected density of state (PDOS) and electronic band structure are also reported. The DOS shows that Co{sub 3}Ti alloy has a metallic character since the energy bands cross the Fermi level. The density of states at Fermi level mainly comesmore » from the Co-3d states. Phonon dispersion curves and their corresponding total densities of states were obtained using a linear response in the framework of the density functional perturbation theory. All computed phonon frequencies are no imaginer and thus, Co{sub 3}Ti alloy is dynamically stable. The zone center phonon modes have been founded to be 9.307, 9.626 and 13.891 THz for Co{sub 3}Ti.« less

Multiscale modeling and computation of optically manipulated nano devices

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bao, Gang, E-mail: baog@zju.edu.cn; Liu, Di, E-mail: richardl@math.msu.edu; Luo, Songting, E-mail: luos@iastate.edu

2016-07-01

We present a multiscale modeling and computational scheme for optical-mechanical responses of nanostructures. The multi-physical nature of the problem is a result of the interaction between the electromagnetic (EM) field, the molecular motion, and the electronic excitation. To balance accuracy and complexity, we adopt the semi-classical approach that the EM field is described classically by the Maxwell equations, and the charged particles follow the Schrödinger equations quantum mechanically. To overcome the numerical challenge of solving the high dimensional multi-component many-body Schrödinger equations, we further simplify the model with the Ehrenfest molecular dynamics to determine the motion of the nuclei, andmore » use the Time-Dependent Current Density Functional Theory (TD-CDFT) to calculate the excitation of the electrons. This leads to a system of coupled equations that computes the electromagnetic field, the nuclear positions, and the electronic current and charge densities simultaneously. In the regime of linear responses, the resonant frequencies initiating the out-of-equilibrium optical-mechanical responses can be formulated as an eigenvalue problem. A self-consistent multiscale method is designed to deal with the well separated space scales. The isomerization of azobenzene is presented as a numerical example.« less

Spatial confinement effects on spectroscopic and morphological studies of nanosecond laser-ablated Zirconium

NASA Astrophysics Data System (ADS)

Hayat, Asma; Bashir, Shazia; Rafique, Muhammad Shahid; Ahmad, Riaz; Akram, Mahreen; Mahmood, Khaliq; Zaheer, Ali

2017-12-01

Spatial confinement effects on plasma parameters and surface morphology of laser ablated Zr (Zirconium) are studied by introducing a metallic blocker. Nd:YAG laser at various fluencies ranging from 8 J cm-2 to 32 J cm-2 was employed as an irradiation source. All measurements were performed in the presence of Ar under different pressures. Confinement effects offered by metallic blocker are investigated by placing the blocker at different distances of 6 mm, 8 mm and 10 mm from the target surface. It is revealed from LIBS analysis that both plasma parameters i.e. excitation temperature and electron number density increase with increasing laser fluence due to enhancement in energy deposition. It is also observed that spatial confinement offered by metallic blocker is responsible for the enhancement of both electron temperature and electron number density of Zr plasma. This is true for all laser fluences and pressures of Ar. Maximum values of electron temperature and electron number density without blocker are 12,600 K and 14 × 1017 cm-3 respectively whereas, these values are enhanced to 15,000 K and 21 × 1017 cm-3 in the presence of blocker. The physical mechanisms responsible for the enhancement of Zr plasma parameters are plasma compression, confinement and pronounced collisional excitations due to reflection of shock waves. Scanning Electron Microscope (SEM) analysis was performed to explore the surface morphology of laser ablated Zr. It reveals the formation of cones, cavities and ripples. These features become more distinct and well defined in the presence of blocker due to plasma confinement. The optimum combination of blocker distance, fluence and Ar pressure can identify the suitable conditions for defining the role of plasma parameters for surface structuring.

Dual-Gate Modulation of Carrier Density and Disorder in an Oxide Two-Dimensional Electron System

DOE PAGES

Chen, Zhuoyu; Yuan, Hongtao; Xie, Yanwu; ...

2016-09-08

Carrier density and disorder are two crucial parameters that control the properties of correlated two-dimensional electron systems. Furthermore, in order to disentangle their individual contributions to quantum phenomena, independent tuning of these two parameters is required. By utilizing a hybrid liquid/solid electric dual-gate geometry acting on the conducting LaAlO 3/SrTiO 3 heterointerface, we obtain an additional degree of freedom to strongly modify the electron confinement profile and thus the strength of interfacial scattering, independent from the carrier density. A dual-gate controlled nonlinear Hall effect is a direct manifestation of this profile, which can be quantitatively understood by a Poisson–Schrödinger sub-bandmore » model. In particular, the large nonlinear dielectric response of SrTiO 3 enables a very wide range of tunable density and disorder, far beyond that for conventional semiconductors. This study provides a broad framework for understanding various reported phenomena at the LaAlO 3/SrTiO 3 interface.« less

Measurement of the dynamic charge response of materials using low-energy, momentum-resolved electron energy-loss spectroscopy (M-EELS)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Husain, Ali A.; Mitrano, Matteo; Rak, Melinda S.

One of the most fundamental properties of an interacting electron system is its frequency- and wave-vector-dependent density response function, χ(q,ω). The imaginary part, χ"(q,ω), defines the fundamental bosonic charge excitations of the system, exhibiting peaks wherever collective modes are present. χ quantifies the electronic compressibility of a material, its response to external fields, its ability to screen charge, and its tendency to form charge density waves. Unfortunately, there has never been a fully momentum-resolved means to measure χ(q,ω) at the meV energy scale relevant to modern electronic materials. Here, we demonstrate a way to measure χ with quantitative momentum resolutionmore » by applying alignment techniques from x-ray and neutron scattering to surface high-resolution electron energy-loss spectroscopy (HR-EELS). This approach, which we refer to here as M-EELS" allows direct measurement of χ"(q,ω) with meV resolution while controlling the momentum with an accuracy better than a percent of a typical Brillouin zone. We apply this technique to finite-{\\bf q} excitations in the optimally-doped high temperature superconductor, Bi 2Sr 2CaCu 2O 8+x (Bi2212), which exhibits several phonons potentially relevant to dispersion anomalies observed in ARPES and STM experiments. In conclusion, our study defines a path to studying the long-sought collective charge modes in quantum materials at the meV scale and with full momentum control.« less

Measurement of the dynamic charge response of materials using low-energy, momentum-resolved electron energy-loss spectroscopy (M-EELS)

DOE PAGES

Husain, Ali A.; Mitrano, Matteo; Rak, Melinda S.; ...

2017-10-06

One of the most fundamental properties of an interacting electron system is its frequency- and wave-vector-dependent density response function, χ(q,ω). The imaginary part, χ"(q,ω), defines the fundamental bosonic charge excitations of the system, exhibiting peaks wherever collective modes are present. χ quantifies the electronic compressibility of a material, its response to external fields, its ability to screen charge, and its tendency to form charge density waves. Unfortunately, there has never been a fully momentum-resolved means to measure χ(q,ω) at the meV energy scale relevant to modern electronic materials. Here, we demonstrate a way to measure χ with quantitative momentum resolutionmore » by applying alignment techniques from x-ray and neutron scattering to surface high-resolution electron energy-loss spectroscopy (HR-EELS). This approach, which we refer to here as M-EELS" allows direct measurement of χ"(q,ω) with meV resolution while controlling the momentum with an accuracy better than a percent of a typical Brillouin zone. We apply this technique to finite-{\\bf q} excitations in the optimally-doped high temperature superconductor, Bi 2Sr 2CaCu 2O 8+x (Bi2212), which exhibits several phonons potentially relevant to dispersion anomalies observed in ARPES and STM experiments. In conclusion, our study defines a path to studying the long-sought collective charge modes in quantum materials at the meV scale and with full momentum control.« less

Initial observations of the nightside ionosphere of venus from pioneer venus orbiter radio occultations.

PubMed

Kliore, A J; Patel, I R; Nagy, A F; Cravens, T E; Gombosi, T I

1979-07-06

Pioneer Venus orbiter dual-frequency radio occultation measurements have produced many electron density profiles of the nightside ionosphere of Venus. Thirty-six of these profiles, measured at solar zenith angles (chi) from 90.60 degrees to 163.5 degrees , are discussed here. In the "deep" nightside ionosphere (chi > 110 degrees ), the structure and magnitude of the ionization peak are highly variable; the mean peak electron density is 16,700 +/- 7,200 (standard deviation) per cubic centimeter. In contrast, the altitude of the peak remains fairly constant with a mean of 142.2 +/- 4.1 kilometers, virtually identical to the altitude of the main peak of the dayside terminator ionosphere. The variations in the peak ionization are not directly related to contemporal variations in the solar wind speed. It is shown that electron density distributions similar to those observed in both magnitude and structure can be produced by the precipitation on the nightside of Venus of electron fluxes of about 108 per square centimeter per second with energies less than 100 electron volts. This mechanism could very likely be responsible for the maintenance of the persistent nightside ionosphere of Venus, although transport processes may also be important.

Influence of electron injection into 27 cm audio plasma cell on the plasma diagnostics

DOE Office of Scientific and Technical Information (OSTI.GOV)

Haleem, N. A.; Ragheb, M. S.; Zakhary, S. G.

2013-08-15

In this article, the plasma is created in a Pyrex tube (L = 27 cm, φ= 4 cm) as a single cell, by a capacitive audio frequency (AF) discharge (f = 10–100 kHz), at a definite pressure of ∼0.2 Torr. A couple of tube linear and deviating arrangements show plasma characteristic conformity. The applied AF plasma and the injection of electrons into two gas mediums Ar and N{sub 2} revealed the increase of electron density at distinct tube regions by one order to attain 10{sup 13}/cm{sup 3}. The electrons temperature and density strengths are in contrast to each other. Whilemore » their distributions differ along the plasma tube length, they show a decaying sinusoidal shape where their peaks position varies by the gas type. The electrons injection moderates electron temperature and expands their density. The later highest peak holds for the N{sub 2} gas, at electrons injection it changes to hold for the Ar. The sinusoidal decaying density behavior generates electric fields depending on the gas used and independent of tube geometry. The effect of the injected electrons performs a responsive impact on electrons density not attributed to the gas discharge. Analytical tools investigate the interaction of the plasma, the discharge current, and the gas used on the electrodes. It points to the emigration of atoms from each one but for greater majority they behave to a preferred direction. Meanwhile, only in the linear regime, small percentage of atoms still moves in reverse direction. Traces of gas atoms revealed on both electrodes due to sheath regions denote lack of their participation in the discharge current. In addition, atoms travel from one electrode to the other by overcoming the sheaths regions occurring transportation of particles agglomeration from one electrode to the other. The electrons injection has contributed to increase the plasma electron density peaks. These electrons populations have raised the generated electrostatic fields assisting the elemental ions emigration to a preferred electrode direction. Regardless of plasma electrodes positions and plasma shape, ions can be departed from one electrode to deposit on the other one. In consequence, as an application the AF plasma type can enhance the metal deposition from one electrode to the other.« less

Two-Component Noncollinear Time-Dependent Spin Density Functional Theory for Excited State Calculations.

PubMed

Egidi, Franco; Sun, Shichao; Goings, Joshua J; Scalmani, Giovanni; Frisch, Michael J; Li, Xiaosong

2017-06-13

We present a linear response formalism for the description of the electronic excitations of a noncollinear reference defined via Kohn-Sham spin density functional methods. A set of auxiliary variables, defined using the density and noncollinear magnetization density vector, allows the generalization of spin density functional kernels commonly used in collinear DFT to noncollinear cases, including local density, GGA, meta-GGA and hybrid functionals. Working equations and derivations of functional second derivatives with respect to the noncollinear density, required in the linear response noncollinear TDDFT formalism, are presented in this work. This formalism takes all components of the spin magnetization into account independent of the type of reference state (open or closed shell). As a result, the method introduced here is able to afford a nonzero local xc torque on the spin magnetization while still satisfying the zero-torque theorem globally. The formalism is applied to a few test cases using the variational exact-two-component reference including spin-orbit coupling to illustrate the capabilities of the method.

Electromagnetic wave energy flow control with a tunable and reconfigurable coupled plasma split-ring resonator metamaterial: A study of basic conditions and configurations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kourtzanidis, Konstantinos, E-mail: kkourt@utexas.edu; Pederson, Dylan M.; Raja, Laxminarayan L.

2016-05-28

We propose and study numerically a tunable and reconfigurable metamaterial based on coupled split-ring resonators (SRRs) and plasma discharges. The metamaterial couples the magnetic-electric response of the SRR structure with the electric response of a controllable plasma slab discharge that occupies a volume of the metamaterial. Because the electric response of a plasma depends on its constitutive parameters (electron density and collision frequency), the plasma-based metamaterial is tunable and active. Using three-dimensional numerical simulations, we analyze the coupled plasma-SRR metamaterial in terms of transmittance, performing parametric studies on the effects of electron density, collisional frequency, and the position of themore » plasma slab with respect to the SRR array. We find that the resonance frequency can be controlled by the plasma position or the plasma-to-collision frequency ratio, while transmittance is highly dependent on the latter.« less

Spiers Memorial Lecture. Quantum chemistry: the first seventy years.

PubMed

McWeeny, Roy

2007-01-01

Present-day theoretical chemistry is rooted in Quantum Mechanics. The aim of the opening lecture is to trace the evolution of Quantum Chemistry from the Heitler-London paper of 1927 up to the end of the last century, emphasizing concepts rather than calculations. The importance of symmetry concepts became evident in the early years: one thinks of the necessary anti-symmetry of the wave function under electron permutations, the Pauli principle, the aufbau scheme, and the classification of spectroscopic states. But for chemists perhaps the key concept is embodied in the Hellmann-Feynman theorem, which provides a pictorial interpretation of chemical bonding in terms of classical electrostatic forces exerted on the nuclei by the electron distribution. Much of the lecture is concerned with various electron distribution functions--the electron density, the current density, the spin density, and other 'property densities'--and with their use in interpreting both molecular structure and molecular properties. Other topics touched upon include Response theory and propagators; Chemical groups in molecules and the group function approach; Atoms in molecules and Bader's theory; Electron correlation and the 'pair function'. Finally, some long-standing controversies, in particular the EPR paradox, are re-examined in the context of molecular dissociation. By admitting the concept of symmetry breaking, along with the use of the von Neumann-Dirac statistical ensemble, orthodox quantum mechanics can lead to a convincing picture of the dissociation mechanism.

Imaging the Ultrafast Photoelectron Transfer Process in Alizarin-TiO2.

PubMed

Gomez, Tatiana; Hermann, Gunter; Zarate, Ximena; Pérez-Torres, Jhon Fredy; Tremblay, Jean Christophe

2015-07-30

In this work, we adopt a quantum mechanical approach based on time-dependent density functional theory (TDDFT) to study the optical and electronic properties of alizarin supported on TiO2 nano-crystallites, as a prototypical dye-sensitized solar cell. To ensure proper alignment of the donor (alizarin) and acceptor (TiO2 nano-crystallite) levels, static optical excitation spectra are simulated using time-dependent density functional theory in response. The ultrafast photoelectron transfer from the dye to the cluster is simulated using an explicitly time-dependent, one-electron TDDFT ansatz. The model considers the δ-pulse excitation of a single active electron localized in the dye to the complete set of energetically accessible, delocalized molecular orbitals of the dye/nano-crystallite complex. A set of quantum mechanical tools derived from the transition electronic flux density is introduced to visualize and analyze the process in real time. The evolution of the created wave packet subject to absorbing boundary conditions at the borders of the cluster reveal that, while the electrons of the aromatic rings of alizarin are heavily involved in an ultrafast charge redistribution between the carbonyl groups of the dye molecule, they do not contribute positively to the electron injection and, overall, they delay the process.

Electron density window for best frequency performance, lowest phase noise and slowest degradation of GaN heterostructure field-effect transistors

NASA Astrophysics Data System (ADS)

Matulionis, Arvydas

2013-07-01

The problems in the realm of nitride heterostructure field-effect transistors (HFETs) are discussed in terms of a novel fluctuation-dissipation-based approach impelled by a recent demonstration of strong correlation of hot-electron fluctuations with frequency performance and degradation of the devices. The correlation has its genesis in the dissipation of the LO-mode heat accumulated by the non-equilibrium longitudinal optical phonons (hot phonons) confined in the channel that hosts the high-density hot-electron gas subjected to a high electric field. The LO-mode heat causes additional scattering of hot electrons and facilitates defect formation in a different manner than the conventional heat contained mainly in the acoustic phonon mode. We treat the heat dissipation problem in terms of the hot-phonon lifetime responsible for the conversion of the non-migrant hot phonons into migrant acoustic modes and other vibrations. The lifetime is measured over a wide range of electron density and supplied electric power. The optimal conditions for the dissipation of the LO-mode heat are associated with the plasmon-assisted disintegration of hot phonons. Signatures of plasmons are experimentally resolved in fluctuations, dissipation, hot-electron transport, transistor frequency performance, transistor phase noise and transistor reliability. In particular, a slower degradation and a faster operation of GaN-based HFETs take place inside the electron density window where the resonant plasmon-assisted ultrafast dissipation of the LO-mode heat comes into play. A novel heterostructure design for the possible improvement of HFET performance is proposed, implemented and tested.

Halogen bond: a long overlooked interaction.

PubMed

Cavallo, Gabriella; Metrangolo, Pierangelo; Pilati, Tullio; Resnati, Giuseppe; Terraneo, Giancarlo

2015-01-01

Because of their high electronegativity, halogen atoms are typically considered, in most of their derivatives, as sites of high electron density and it is commonly accepted that they can form attractive interactions by functioning as the electron donor site (nucleophilic site). This is the case when they work as hydrogen bond acceptor sites. However, the electron density in covalently bound halogens is anisotropically distributed. There is a region of higher electron density, accounting for the ability of halogens to function as electron donor sites in attractive interactions, and a region of lower electron density where the electrostatic potential is frequently positive (mainly in the heavier halogens). This latter region is responsible for the ability of halogen atoms to function as the electron-acceptor site (electrophilic site) in attractive interactions formed with a variety of lone pair-possessing atoms, anions, and π-systems. This ability is quite general and is shown by a wide diversity of halogenated compounds (e.g., organohalogen derivatives and dihalogens). According to the definition proposed by the International Union of Pure and Applied Chemistry, any attractive interactions wherein the halogen atom is the electrophile is named halogen bond (XB). In this chapter, it is discussed how the practice and the concept of XB developed and a brief history of the interaction is presented. Papers (either from the primary or secondary literature) which have reported major experimental findings in the field or which have given important theoretical contributions for the development of the concept are recollected in order to trace how a unifying and comprehensive categorization emerged encompassing all interactions wherein halogen atoms function as the electrophilic site.

Ab Initio Theory of Nuclear Magnetic Resonance Shifts in Metals

NASA Astrophysics Data System (ADS)

D'Avezac, Mayeul; Marzari, Nicola; Mauri, Francesco

2005-03-01

A comprehensive approach for the first-principles determination of all-electron NMR shifts in metallic systems is presented. Our formulation is based on a combination of density-functional perturbation theory and all-electron wavefunction reconstruction, starting from periodic-boundary calculations in the pseudopotential approximation. The orbital contribution to the NMR shift (the chemical shift) is obtained by combining the gauge-including projector augmented-wave approach (GIPAW), originally developed for the case of insulatorsootnotetextC. J. Pickard, Francesco Mauri, Phys. Rev. B, 63, 245101(2001), with the extension of linear-response theory to the case of metallic systemsootnotetextS. de Gironcoli, Phys. Rev. B, 51, 6773(1995). The spin contribution (the Knight shift) is obtained as a response to a finite uniform magnetic field, and through reconstructing the hyperfine interaction between the electron-spin density and the nuclear spins with the projector augmented-wave method (PAWootnotetextC. G. Van de Walle, P. E. Blöchl, Phys. Rev. B, 47, 4244(1993)). Our method is validated with applications to the case of the homogeneous electron gas and of simple metals. (Work supported by MURI grant DAAD 19-03-1-0169 and MIT-France)

The CuSPED Mission: CubeSat for GNSS Sounding of the Ionosphere-Plasmasphere Electron Density

NASA Technical Reports Server (NTRS)

Gross, Jason N.; Keesee, Amy M.; Christian, John A.; Gu, Yu; Scime, Earl; Komjathy, Attila; Lightsey, E. Glenn; Pollock, Craig J.

2016-01-01

The CubeSat for GNSS Sounding of Ionosphere-Plasmasphere Electron Density (CuSPED) is a 3U CubeSat mission concept that has been developed in response to the NASA Heliophysics program's decadal science goal of the determining of the dynamics and coupling of the Earth's magnetosphere, ionosphere, and atmosphere and their response to solar and terrestrial inputs. The mission was formulated through a collaboration between West Virginia University, Georgia Tech, NASA GSFC and NASA JPL, and features a 3U CubeSat that hosts both a miniaturized space capable Global Navigation Satellite System (GNSS) receiver for topside atmospheric sounding, along with a Thermal Electron Capped Hemispherical Spectrometer (TECHS) for the purpose of in situ electron precipitation measurements. These two complimentary measurement techniques will provide data for the purpose of constraining ionosphere-magnetosphere coupling models and will also enable studies of the local plasma environment and spacecraft charging; a phenomenon which is known to lead to significant errors in the measurement of low-energy, charged species from instruments aboard spacecraft traversing the ionosphere. This paper will provide an overview of the concept including its science motivation and implementation.

Self-consistent modelling of electrochemical strain microscopy in mixed ionic-electronic conductors: Nonlinear and dynamic regimes

DOE PAGES

Varenyk, O. V.; Silibin, M. V.; Kiselev, Dmitri A.; ...

2015-08-19

The frequency dependent Electrochemical Strain Microscopy (ESM) response of mixed ionic-electronic conductors is analyzed within the framework of Fermi-Dirac statistics and the Vegard law, accounting for steric effects from mobile donors. The emergence of dynamic charge waves and nonlinear deformation of the surface in response to bias applied to the tip-surface junction is numerically explored. The 2D maps of the strain and concentration distributions across the mixed ionic-electronic conductor and bias-induced surface displacements are calculated. Furthermore, the obtained numerical results can be applied to quantify the ESM response of Li-based solid electrolytes, materials with resistive switching, and electroactive ferroelectric polymers,more » which are of potential interest for flexible and high-density non-volatile memory devices.« less

Self-consistent modelling of electrochemical strain microscopy in mixed ionic-electronic conductors: Nonlinear and dynamic regimes

NASA Astrophysics Data System (ADS)

Varenyk, O. V.; Silibin, M. V.; Kiselev, D. A.; Eliseev, E. A.; Kalinin, S. V.; Morozovska, A. N.

2015-08-01

The frequency dependent Electrochemical Strain Microscopy (ESM) response of mixed ionic-electronic conductors is analyzed within the framework of Fermi-Dirac statistics and the Vegard law, accounting for steric effects from mobile donors. The emergence of dynamic charge waves and nonlinear deformation of the surface in response to bias applied to the tip-surface junction is numerically explored. The 2D maps of the strain and concentration distributions across the mixed ionic-electronic conductor and bias-induced surface displacements are calculated. The obtained numerical results can be applied to quantify the ESM response of Li-based solid electrolytes, materials with resistive switching, and electroactive ferroelectric polymers, which are of potential interest for flexible and high-density non-volatile memory devices.

UHF Radar observations at HAARP with HF pump frequencies near electron gyro-harmonics and associated ionospheric effects

NASA Astrophysics Data System (ADS)

Watkins, Brenton; Fallen, Christopher; Secan, James

Results for HF modification experiments at the HAARP facility in Alaska are presented for experiments with the HF pump frequency near third and fourth electron gyro-harmonics. A UHF diagnostic radar with range resolution of 600 m was used to determine time-dependent altitudes of scattering from plasma turbulence during heating experiments. Experiments were conducted with multiple HF frequencies stepped by 20 kHz above and below the gyro-harmonic values. During times of HF heating the HAARP facility has sufficient power to enhance large-scale ionospheric densities in the lower ionosphere (about 150-200 km altitude) and also in the topside ionosphere (above about 350 km). In the lower ionosphere, time-dependent decreases of the altitude of radar scatter result from electron density enhancements. The effects are substantially different even for relatively small frequency steps of 20 kHz. In all cases the time-varying altitude decrease of radar scatter stops about 5-10 km below the gyro-harmonic altitude that is frequency dependent; we infer that electron density enhancements stop at this altitude where the radar signals stop decreasing with altitude. Experiments with corresponding total electron content (TEC) data show that for HF interaction altitudes above about 170 km there is substantial topside electron density increases due to upward electron thermal conduction. For lower altitudes of HF interaction the majority of the thermal energy is transferred to the neutral gas and no significant topside density increases are observed. By selecting an appropriate HF frequency a little greater than the gyro-harmonic value we have demonstrated that the ionospheric response to HF heating is a self-oscillating mode where the HF interaction altitude moves up and down with a period of several minutes. If the interaction region is above about 170 km this also produces a continuously enhanced topside electron density and upward plasma flux. Experiments using an FM scan with the HF frequency increasing near the gyro-harmonic value were conducted. The FM scan rate was sufficiently slow that the electron density was approximately in an equilibrium state. For these experiments the altitude of the HF interaction follows a near straight line downward parallel to the altitude-dependent gyro-harmonic level.

The 11 Year Solar Cycle Response of the Equatorial Ionization Anomaly Observed by GPS Radio Occultation

NASA Astrophysics Data System (ADS)

Li, King-Fai; Lin, Li-Ching; Bui, Xuan-Hien; Liang, Mao-Chang

2018-01-01

We have retrieved the latitudinal and vertical structures of the 11 year solar cycle modulation on ionospheric electron density using 14 years of satellite-based radio occultation measurements utilizing the Global Positioning System. The densities at the crests of the equatorial ionization anomaly (EIA) in the subtropics near 300 km in 2003 and 2014 (high solar activity with solar 10.7 cm flux, F10.7 ≈ 140 solar flux unit (sfu)) were 3 times higher than that in 2009 (low solar activity F10.7 ≈ 70 sfu). The higher density is attributed to the elevated solar extreme ultraviolet and geomagnetic activity during high solar activity periods. The location of the EIA crests moved 50 km upward and 10° poleward, because of the enhanced E × B force. The EIA in the northern hemisphere was more pronounced than that in the southern hemisphere. This interhemispheric asymmetry is consistent with the effect of enhanced transequatorial neutral wind. The above observations were reproduced qualitatively by the two benchmark runs of the Thermosphere-Ionosphere-Electrodynamics General Circulation Model. In addition, we have studied the impact of the 11 year solar cycle on the 27 day solar cycle response of the ionospheric electron density. Beside the expected modulation on the amplitude of the 27 day solar variation due to the 11 year solar cycle, we find that the altitude of the maximal 27 day solar response is unexpectedly 50 km higher than that of the 11 year solar response. This is the first time that a vertical dependence of the solar responses on different time scales is reported.

Ionospheric responses during equinox and solstice periods over Turkey

NASA Astrophysics Data System (ADS)

Karatay, Secil; Cinar, Ali; Arikan, Feza

2017-11-01

Ionospheric electron density is the determining variable for investigation of the spatial and temporal variations in the ionosphere. Total Electron Content (TEC) is the integral of the electron density along a ray path that indicates the total variability through the ionosphere. Global Positioning System (GPS) recordings can be utilized to estimate the TEC, thus GPS proves itself as a useful tool in monitoring the total variability of electron distribution within the ionosphere. This study focuses on the analysis of the variations of ionosphere over Turkey that can be grouped into anomalies during equinox and solstice periods using TEC estimates obtained by a regional GPS network. It is observed that noon time depletions in TEC distributions predominantly occur in winter for minimum Sun Spots Numbers (SSN) in the central regions of Turkey which also exhibit high variability due to midlatitude winter anomaly. TEC values and ionospheric variations at solstice periods demonstrate significant enhancements compared to those at equinox periods.

Electronic Excitations in Solution: The Interplay between State Specific Approaches and a Time-Dependent Density Functional Theory Description.

PubMed

Guido, Ciro A; Jacquemin, Denis; Adamo, Carlo; Mennucci, Benedetta

2015-12-08

We critically analyze the performances of continuum solvation models when coupled to time-dependent density functional theory (TD-DFT) to predict solvent effects on both absorption and emission energies of chromophores in solution. Different polarization schemes of the polarizable continuum model (PCM), such as linear response (LR) and three different state specific (SS) approaches, are considered and compared. We show the necessity of introducing a SS model in cases where large electron density rearrangements are involved in the excitations, such as charge-transfer transitions in both twisted and quadrupolar compounds, and underline the very delicate interplay between the selected polarization method and the chosen exchange-correlation functional. This interplay originates in the different descriptions of the transition and ground/excited state multipolar moments by the different functionals. As a result, the choice of both the DFT functional and the solvent polarization scheme has to be consistent with the nature of the studied electronic excitation.

Final Technical Report [Scalable methods for electronic excitations and optical responses of nanostructures: mathematics to algorithms to observables

DOE Office of Scientific and Technical Information (OSTI.GOV)

Saad, Yousef

2014-03-19

The master project under which this work is funded had as its main objective to develop computational methods for modeling electronic excited-state and optical properties of various nanostructures. The specific goals of the computer science group were primarily to develop effective numerical algorithms in Density Functional Theory (DFT) and Time Dependent Density Functional Theory (TDDFT). There were essentially four distinct stated objectives. The first objective was to study and develop effective numerical algorithms for solving large eigenvalue problems such as those that arise in Density Functional Theory (DFT) methods. The second objective was to explore so-called linear scaling methods ormore » Methods that avoid diagonalization. The third was to develop effective approaches for Time-Dependent DFT (TDDFT). Our fourth and final objective was to examine effective solution strategies for other problems in electronic excitations, such as the GW/Bethe-Salpeter method, and quantum transport problems.« less

Lattice dynamic properties of Rh2XAl (X=Fe and Y) alloys

NASA Astrophysics Data System (ADS)

Al, Selgin; Arikan, Nihat; Demir, Süleyman; Iyigör, Ahmet

2018-02-01

The electronic band structure, elastic and vibrational spectra of Rh2FeAl and Rh2YAl alloys were computed in detail by employing an ab-initio pseudopotential method and a linear-response technique based on the density-functional theory (DFT) scheme within a generalized gradient approximation (GGA). Computed lattice constants, bulk modulus and elastic constants were compared. Rh2YAl exhibited higher ability to resist volume change than Rh2FeAl. The elastic constants, shear modulus, Young modulus, Poisson's ratio, B/G ratio electronic band structure, total and partial density of states, and total magnetic moment of alloys were also presented. Rh2FeAl showed spin up and spin down states whereas Rh2YAl showed none due to being non-magnetic. The calculated total densities of states for both materials suggest that both alloys are metallic in nature. Full phonon spectra of Rh2FeAl and Rh2YA1 alloys in the L21 phase were collected using the ab-initio linear response method. The obtained phonon frequencies were in the positive region indicating that both alloys are dynamically stable.

Theoretical investigation of the structural, electronic, dynamical and thermal properties of YSn3 and YPb3

NASA Astrophysics Data System (ADS)

Kılıçarslan, Aynur; Salmankurt, Bahadır; Duman, Sıtkı

2017-02-01

We have performed an ab initio study of the structural, electronic, dynamical and thermal properties of the cubic AuCu3-type YSn3 and YPb3 by using the density functional theory, plane-wave pseudopotential method and a linear response scheme, within the generalized gradient approximation. An analysis of the electronic density of states at the Fermi level is found to be governed by the p states of Sn and Pb atoms with some contributions from the d states of Y atoms. The obtained phonon figures indicate that these material are dynamically stable in the cubic structure. Due to the metallic behavior of the compounds, the calculated zone-center phonon modes are triply degenerate. Also the thermal properties have been examined.

Study of the Auger line shape of polyethylene and diamond

NASA Technical Reports Server (NTRS)

Dayan, M.; Pepper, S. V.

1984-01-01

The KVV Auger electron line shapes of carbon in polyethylene and diamond have been studied. The spectra were obtained in derivative form by electron beam excitation. They were treated by background subtraction, integration and deconvolution to produce the intrinsic Auger line shape. Electron energy loss spectra provided the response function in the deconvolution procedure. The line shape from polyethylene is compared with spectra from linear alkanes and with a previous spectrum of Kelber et al. Both spectra are compared with the self-convolution of their full valence band densities of states and of their p-projected densities. The experimental spectra could not be understood in terms of existing theories. This is so even when correlation effects are qualitatively taken into account account to the theories of Cini and Sawatzky and Lenselink.

A beam current density monitor for intense electron beams

NASA Astrophysics Data System (ADS)

Fiorito, R. B.; Raleigh, M.; Seltzer, S. M.

1983-12-01

The authors describe a new type of electric probe for mapping the radial current density profile of high-energy, high current electron beams. The idea of developing an electrically sensitive probe for these conditions was originally suggested to one of the authors during a year's visit to the Lawrence Livermore National Laboratory. The resulting probe is intended for use on the Experimental Test Accelerator (ETA) and the Advanced Test Accelerator at that laboratory. This report discusses in detail: the mechanical design, the electrical response, and temperature effects, as they pertain to the electric probe, and describe the first experimental results obtained using this probe on ETA.

Comparison of measured and modelled negative hydrogen ion densities at the ECR-discharge HOMER

NASA Astrophysics Data System (ADS)

Rauner, D.; Kurutz, U.; Fantz, U.

2015-04-01

As the negative hydrogen ion density nH- is a key parameter for the investigation of negative ion sources, its diagnostic quantification is essential in source development and operation as well as for fundamental research. By utilizing the photodetachment process of negative ions, generally two different diagnostic methods can be applied: via laser photodetachment, the density of negative ions is measured locally, but only relatively to the electron density. To obtain absolute densities, the electron density has to be measured additionally, which induces further uncertainties. Via cavity ring-down spectroscopy (CRDS), the absolute density of H- is measured directly, however LOS-averaged over the plasma length. At the ECR-discharge HOMER, where H- is produced in the plasma volume, laser photodetachment is applied as the standard method to measure nH-. The additional application of CRDS provides the possibility to directly obtain absolute values of nH-, thereby successfully bench-marking the laser photodetachment system as both diagnostics are in good agreement. In the investigated pressure range from 0.3 to 3 Pa, the measured negative hydrogen ion density shows a maximum at 1 to 1.5 Pa and an approximately linear response to increasing input microwave powers from 200 up to 500 W. Additionally, the volume production of negative ions is 0-dimensionally modelled by balancing H- production and destruction processes. The modelled densities are adapted to the absolute measurements of nH- via CRDS, allowing to identify collisions of H- with hydrogen atoms (associative and non-associative detachment) to be the dominant loss process of H- in the plasma volume at HOMER. Furthermore, the characteristic peak of nH- observed at 1 to 1.5 Pa is identified to be caused by a comparable behaviour of the electron density with varying pressure, as ne determines the volume production rate via dissociative electron attachment to vibrationally excited hydrogen molecules.

New aspects of the ionospheric response to the October 2003 superstorms from multiple-satellite observations

NASA Astrophysics Data System (ADS)

Lei, Jiuhou; Wang, Wenbin; Burns, Alan G.; Yue, Xinan; Dou, Xiankang; Luan, Xiaoli; Solomon, Stanley C.; Liu, Yong C.-M.

2014-03-01

The total electron content (TEC) data measured by the Jason, CHAMP, GRACE, and SAC-C satellites, the in situ electron densities from CHAMP and GRACE, and the vertical E × B drifts from the ROCSAT, have been utilized to examine the ionospheric response to the October 2003 superstorms. The combination of observations from multiple satellites provides a unique global view of ionospheric storm effects, especially over the Pacific Ocean and American regions, which were under sunlit conditions during the main phases of the October 2003 superstorms. The main results of this study are as follows: (1) There were substantial increases in TEC in the daytime at low and middle latitudes during both superstorms. (2) The enhancements were greater during the 30 October superstorm and occurred over a wider range of local times. (3) They also tended to peak at earlier local times during this second event. (4) These TEC enhancement events occurred at the local times when there were enhancements in the upward vertical drift. (5) The strong upward vertical drifts are attributed to penetration electric fields, suggesting that these penetration electric fields played a significant role in the electron density enhancements during these superstorms. Overall, the main contribution of this study is the simultaneous view of the storm time ionospheric response from multiple satellites, and the association of local time differences in ionospheric plasma response with measured vertical drift variations.

Experimental and computational results on exciton/free-carrier ratio, hot/thermalized carrier diffusion, and linear/nonlinear rate constants affecting scintillator proportionality

NASA Astrophysics Data System (ADS)

Williams, R. T.; Grim, Joel Q.; Li, Qi; Ucer, K. B.; Bizarri, G. A.; Kerisit, S.; Gao, Fei; Bhattacharya, P.; Tupitsyn, E.; Rowe, E.; Buliga, V. M.; Burger, A.

2013-09-01

Models of nonproportional response in scintillators have highlighted the importance of parameters such as branching ratios, carrier thermalization times, diffusion, kinetic order of quenching, associated rate constants, and radius of the electron track. For example, the fraction ηeh of excitations that are free carriers versus excitons was shown by Payne and coworkers to have strong correlation with the shape of electron energy response curves from Compton-coincidence studies. Rate constants for nonlinear quenching are implicit in almost all models of nonproportionality, and some assumption about track radius must invariably be made if one is to relate linear energy deposition dE/dx to volume-based excitation density n (eh/cm3) in terms of which the rates are defined. Diffusion, affecting time-dependent track radius and thus density of excitations, has been implicated as an important factor in nonlinear light yield. Several groups have recently highlighted diffusion of hot electrons in addition to thermalized carriers and excitons in scintillators. However, experimental determination of many of these parameters in the insulating crystals used as scintillators has seemed difficult. Subpicosecond laser techniques including interband z scan light yield, fluence-dependent decay time, and transient optical absorption are now yielding experimental values for some of the missing rates and ratios needed for modeling scintillator response. First principles calculations and Monte Carlo simulations can fill in additional parameters still unavailable from experiment. As a result, quantitative modeling of scintillator electron energy response from independently determined material parameters is becoming possible on an increasingly firmer data base. This paper describes recent laser experiments, calculations, and numerical modeling of scintillator response.

Experimental and computational results on exciton/free-carrier ratio, hot/thermalized carrier diffusion, and linear/nonlinear rate constants affecting scintillator proportionality

DOE PAGES

Williams, R. T.; Grim, Joel Q.; Li, Qi; ...

2013-09-26

Models of nonproportional response in scintillators have highlighted the importance of parameters such as branching ratios, carrier thermalization times, diffusion, kinetic order of quenching, associated rate constants, and radius of the electron track. For example, the fraction ηeh of excitations that are free carriers versus excitons was shown by Payne and coworkers to have strong correlation with the shape of electron energy response curves from Compton-coincidence studies. Rate constants for nonlinear quenching are implicit in almost all models of nonproportionality, and some assumption about track radius must invariably be made if one is to relate linear energy deposition dE/dx tomore » volume-based excitation density n (eh/cm 3) in terms of which the rates are defined. Diffusion, affecting time-dependent track radius and thus density of excitations, has been implicated as an important factor in nonlinear light yield. Several groups have recently highlighted diffusion of hot electrons in addition to thermalized carriers and excitons in scintillators. However, experimental determination of many of these parameters in the insulating crystals used as scintillators has seemed difficult. Subpicosecond laser techniques including interband z scan light yield, fluence-dependent decay time, and transient optical absorption are now yielding experimental values for some of the missing rates and ratios needed for modeling scintillator response. First principles calculations and Monte Carlo simulations can fill in additional parameters still unavailable from experiment. As a result, quantitative modeling of scintillator electron energy response from independently determined material parameters is becoming possible on an increasingly firmer data base. This study describes recent laser experiments, calculations, and numerical modeling of scintillator response.« less

Variability of Thermosphere and Ionosphere Responses to Solar Flares

NASA Technical Reports Server (NTRS)

Qian, Liying; Burns, Alan G.; Chamberlin, Philip C.; Solomon, Stanley C.

2011-01-01

We investigated how the rise rate and decay rate of solar flares affect the thermosphere and ionosphere responses to them. Model simulations and data analysis were conducted for two flares of similar magnitude (X6.2 and X5.4) that had the same location on the solar limb, but the X6.2 flare had longer rise and decay times. Simulated total electron content (TEC) enhancements from the X6.2 and X5.4 flares were 6 total electron content units (TECU) and approximately 2 TECU, and the simulated neutral density enhancements were approximately 15% -20% and approximately 5%, respectively, in reasonable agreement with observations. Additional model simulations showed that for idealized flares with the same magnitude and location, the thermosphere and ionosphere responses changed significantly as a function of rise and decay rates. The Neupert Effect, which predicts that a faster flare rise rate leads to a larger EUV enhancement during the impulsive phase, caused a larger maximum ion production enhancement. In addition, model simulations showed that increased E x B plasma transport due to conductivity increases during the flares caused a significant equatorial anomaly feature in the electron density enhancement in the F region but a relatively weaker equatorial anomaly feature in TEC enhancement, owing to dominant contributions by photochemical production and loss processes. The latitude dependence of the thermosphere response correlated well with the solar zenith angle effect, whereas the latitude dependence of the ionosphere response was more complex, owing to plasma transport and the winter anomaly.

Gate-tunable polarized phase of two-dimensional electrons at the LaAlO3/SrTiO3 interface.

PubMed

Joshua, Arjun; Ruhman, Jonathan; Pecker, Sharon; Altman, Ehud; Ilani, Shahal

2013-06-11

Controlling the coupling between localized spins and itinerant electrons can lead to exotic magnetic states. A novel system featuring local magnetic moments and extended 2D electrons is the interface between LaAlO3 and SrTiO3. The magnetism of the interface, however, was observed to be insensitive to the presence of these electrons and is believed to arise solely from extrinsic sources like oxygen vacancies and strain. Here we show the existence of unconventional electronic phases in the LaAlO3/SrTiO3 system pointing to an underlying tunable coupling between itinerant electrons and localized moments. Using anisotropic magnetoresistance and anomalous Hall effect measurements in a unique in-plane configuration, we identify two distinct phases in the space of carrier density and magnetic field. At high densities and fields, the electronic system is strongly polarized and shows a response, which is highly anisotropic along the crystalline directions. Surprisingly, below a density-dependent critical field, the polarization and anisotropy vanish whereas the resistivity sharply rises. The unprecedented vanishing of the easy axes below a critical field is in sharp contrast with other coupled magnetic systems and indicates strong coupling with the moments that depends on the symmetry of the itinerant electrons. The observed interplay between the two phases indicates the nature of magnetism at the LaAlO3/SrTiO3 interface as both having an intrinsic origin and being tunable.

Gate-tunable polarized phase of two-dimensional electrons at the LaAlO3/SrTiO3 interface

PubMed Central

Joshua, Arjun; Ruhman, Jonathan; Pecker, Sharon; Altman, Ehud; Ilani, Shahal

2013-01-01

Controlling the coupling between localized spins and itinerant electrons can lead to exotic magnetic states. A novel system featuring local magnetic moments and extended 2D electrons is the interface between LaAlO3 and SrTiO3. The magnetism of the interface, however, was observed to be insensitive to the presence of these electrons and is believed to arise solely from extrinsic sources like oxygen vacancies and strain. Here we show the existence of unconventional electronic phases in the LaAlO3/SrTiO3 system pointing to an underlying tunable coupling between itinerant electrons and localized moments. Using anisotropic magnetoresistance and anomalous Hall effect measurements in a unique in-plane configuration, we identify two distinct phases in the space of carrier density and magnetic field. At high densities and fields, the electronic system is strongly polarized and shows a response, which is highly anisotropic along the crystalline directions. Surprisingly, below a density-dependent critical field, the polarization and anisotropy vanish whereas the resistivity sharply rises. The unprecedented vanishing of the easy axes below a critical field is in sharp contrast with other coupled magnetic systems and indicates strong coupling with the moments that depends on the symmetry of the itinerant electrons. The observed interplay between the two phases indicates the nature of magnetism at the LaAlO3/SrTiO3 interface as both having an intrinsic origin and being tunable. PMID:23708121

Thermospheric Response to Solar Wind Electric Field Fluctuations

NASA Astrophysics Data System (ADS)

Perlongo, N. J.; Ridley, A. J.

2013-12-01

The electron density of the thermosphere is of paramount importance for radio communications and drag on low altitude satellites, particularly during geomagnetic storms. Transient enhancements of ion velocities and subsequent density and temperature increases frequently occur as a result of storm-driven solar wind electric field fluctuations. Since the Earth's dipole magnetic field is tilted and offset from the center of the planet, significant asymmetries arise that alter the thermospheric response to energy input based upon the time of day of the disturbance. This study utilizes the Global Ionosphere-Thermosphere Model (GITM) to investigate this phenomenon by enhancing the convective electric field for one hour of the day in 22 different simulations. An additional baseline run was conducted with no IMF perturbation. Furthermore, four configurations of Earth's magnetic field were considered, Internal Geomagnetic Reference Field (IGRF), a perfect dipole, a dipole tilted by 10 degrees, and a tilted and offset dipole. These runs were conducted at equinox when the amount of sunlight falling on the different hemispheres is the same. Two additional runs were conducted at the solstices for comparison. It was found that the most geo-effective times are when the poles are pointed towards the sun. The electron density, neutral density and temperature as well as the winds are explored.

Resolution-of-identity stochastic time-dependent configuration interaction for dissipative electron dynamics in strong fields.

PubMed

Klinkusch, Stefan; Tremblay, Jean Christophe

2016-05-14

In this contribution, we introduce a method for simulating dissipative, ultrafast many-electron dynamics in intense laser fields. The method is based on the norm-conserving stochastic unraveling of the dissipative Liouville-von Neumann equation in its Lindblad form. The N-electron wave functions sampling the density matrix are represented in the basis of singly excited configuration state functions. The interaction with an external laser field is treated variationally and the response of the electronic density is included to all orders in this basis. The coupling to an external environment is included via relaxation operators inducing transition between the configuration state functions. Single electron ionization is represented by irreversible transition operators from the ionizing states to an auxiliary continuum state. The method finds its efficiency in the representation of the operators in the interaction picture, where the resolution-of-identity is used to reduce the size of the Hamiltonian eigenstate basis. The zeroth-order eigenstates can be obtained either at the configuration interaction singles level or from a time-dependent density functional theory reference calculation. The latter offers an alternative to explicitly time-dependent density functional theory which has the advantage of remaining strictly valid for strong field excitations while improving the description of the correlation as compared to configuration interaction singles. The method is tested on a well-characterized toy system, the excitation of the low-lying charge transfer state in LiCN.

Precipitating auroral electrons and lower thermospheric nitric oxide densities: SNOE, POLAR, SAMPEX, and NOAA/POES Comparisons for Geomagnetic Storms in 1998-2001

NASA Astrophysics Data System (ADS)

Baker, D. N.; Fisher, T. A.; Barth, C. A.; Mankoff, K. D.; Kanekal, S. G.; Bailey, S. M.; Petrinec, S. M.; Luhmann, J. G.; Mason, G. M.; Mazur, J. E.; Evans, D. S.

2002-05-01

Nitric oxide (NO) densities measured at altitudes between 97 and 150 km have been acquired using the UVS sensor onboard the Student Nitric Oxide Explorer (SNOE) spacecraft during the years 1998-2001. These data are compared with energetic electron fluxes (E>25 keV) measured concurrently using a sensitive sensor system (LICA) onboard the Solar, Anomalous, and Magnetospheric Particle Explorer (SAMPEX) spacecraft. Geomagnetic storm intervals are examined to determine altitude and latitude variations of NO density as it compares to energetic electron precipitation. A broader statistical analysis is then carried out using daily averages of peak NO densities (at 106 km altitudes) and electron intensities measured by SAMPEX/LICA and by the TED sensor system onboard the NOAA/Polar Orbiting Environmental Satellite (POES) spacecraft. We also use the PIXIE instrument onboard POLAR to obtain global views of 2-12 keV x-rays emanating from the upper atmosphere. This gives a broad synoptic measure of relatively low-energy electron precipitation into the atmosphere. Latitude versus time displays of the UVS, PIXIE, LICA and TED data show excellent temporal and spatial correlations of the data sets. More detailed comparisons help us to assess spectral and local time relationships between auroral particle inputs and lower thermospheric chemical responses. These results are potentially quite important since past modeling has shown that particle inputs are significant for changing the chemistry and subsequent dynamics of the atmosphere.

Generalized charge-screening in relativistic Thomas–Fermi model

DOE Office of Scientific and Technical Information (OSTI.GOV)

Akbari-Moghanjoughi, M.

In this paper, we study the charge shielding within the relativistic Thomas-Fermi model for a wide range of electron number-densities and the atomic-number of screened ions. A generalized energy-density relation is obtained using the force-balance equation and taking into account the Chandrasekhar's relativistic electron degeneracy pressure. By numerically solving a second-order nonlinear differential equation, the Thomas-Fermi screening length is investigated, and the results are compared for three distinct regimes of the solid-density, warm-dense-matter, and white-dwarfs (WDs). It is revealed that our nonlinear screening theory is compatible with the exponentially decaying Thomas-Fermi-type shielding predicted by the linear response theory. Moreover, themore » variation of relative Thomas-Fermi screening length shows that extremely dense quantum electron fluids are relatively poor charge shielders. Calculation of the total number of screening electrons around a nucleus shows that there is a position of maximum number of screening localized electrons around the screened nucleus, which moves closer to the point-like nucleus by increase in the plasma number density but is unaffected due to increase in the atomic-number value. It is discovered that the total number of screening electrons, (N{sub s}∝r{sub TF}{sup 3}/r{sub d}{sup 3} where r{sub TF} and r{sub d} are the Thomas-Fermi and interparticle distance, respectively) has a distinct limit for extremely dense plasmas such as WD-cores and neutron star crusts, which is unique for all given values of the atomic-number. This is equal to saying that in an ultrarelativistic degeneracy limit of electron-ion plasma, the screening length couples with the system dimensionality and the plasma becomes spherically self-similar. Current analysis can provide useful information on the effects of relativistic correction to the charge screening for a wide range of plasma density, such as the inertial-confined plasmas and compact stellar objects.« less

Ab initio study on half-metallic, electronic and thermodynamic attributes of LaFeO3

NASA Astrophysics Data System (ADS)

Tariq, Saad; Saad, Saher; Jamil, M. Imran; Sohail Gilani, S. M.; Mahmood Ramay, Shahid; Mahmood, Asif

2018-03-01

By using the density functional theory (DFT) the systematic study of the structural, electronic and thermodynamic properties of lanthanum ferrite (LaFeO3) has been conducted. The elastic stability criterion and structural tolerance factor reveal that LaFeO3 exists in the cubic phase and is found to be stable under the ambient conditions. In electronic properties, the optical spectrum of the compound has been found to fall in the range of 488 to 688nm which has been calculated from the electronic band gap values by using the PBE-GGA and mBJ-GGA techniques. The light between 488 to 688nm would cause the valence electrons to jump in the conduction band showing the photoconductivity. The pronounced half-metallic character has been discussed by using the projected electronic density of states. The ferromagnetic response has been observed which may be attributed to the Fe-O bonding situation. The compound exhibits ductile, indirect band gap and half-metallic traits in the bulk phase. We expect the compound to be felicitous for the novel spintronic applications.

Scaling within the spectral function approach

NASA Astrophysics Data System (ADS)

Sobczyk, J. E.; Rocco, N.; Lovato, A.; Nieves, J.

2018-03-01

Scaling features of the nuclear electromagnetic response functions unveil aspects of nuclear dynamics that are crucial for interpreting neutrino- and electron-scattering data. In the large momentum-transfer regime, the nucleon-density response function defines a universal scaling function, which is independent of the nature of the probe. In this work, we analyze the nucleon-density response function of 12C, neglecting collective excitations. We employ particle and hole spectral functions obtained within two distinct many-body methods, both widely used to describe electroweak reactions in nuclei. We show that the two approaches provide compatible nucleon-density scaling functions that for large momentum transfers satisfy first-kind scaling. Both methods yield scaling functions characterized by an asymmetric shape, although less pronounced than that of experimental scaling functions. This asymmetry, only mildly affected by final state interactions, is mostly due to nucleon-nucleon correlations, encoded in the continuum component of the hole spectral function.

Multicomponent density functional theory embedding formulation.

PubMed

Culpitt, Tanner; Brorsen, Kurt R; Pak, Michael V; Hammes-Schiffer, Sharon

2016-07-28

Multicomponent density functional theory (DFT) methods have been developed to treat two types of particles, such as electrons and nuclei, quantum mechanically at the same level. In the nuclear-electronic orbital (NEO) approach, all electrons and select nuclei, typically key protons, are treated quantum mechanically. For multicomponent DFT methods developed within the NEO framework, electron-proton correlation functionals based on explicitly correlated wavefunctions have been designed and used in conjunction with well-established electronic exchange-correlation functionals. Herein a general theory for multicomponent embedded DFT is developed to enable the accurate treatment of larger systems. In the general theory, the total electronic density is separated into two subsystem densities, denoted as regular and special, and different electron-proton correlation functionals are used for these two electronic densities. In the specific implementation, the special electron density is defined in terms of spatially localized Kohn-Sham electronic orbitals, and electron-proton correlation is included only for the special electron density. The electron-proton correlation functional depends on only the special electron density and the proton density, whereas the electronic exchange-correlation functional depends on the total electronic density. This scheme includes the essential electron-proton correlation, which is a relatively local effect, as well as the electronic exchange-correlation for the entire system. This multicomponent DFT-in-DFT embedding theory is applied to the HCN and FHF(-) molecules in conjunction with two different electron-proton correlation functionals and three different electronic exchange-correlation functionals. The results illustrate that this approach provides qualitatively accurate nuclear densities in a computationally tractable manner. The general theory is also easily extended to other types of partitioning schemes for multicomponent systems.

Multicomponent density functional theory embedding formulation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Culpitt, Tanner; Brorsen, Kurt R.; Pak, Michael V.

Multicomponent density functional theory (DFT) methods have been developed to treat two types of particles, such as electrons and nuclei, quantum mechanically at the same level. In the nuclear-electronic orbital (NEO) approach, all electrons and select nuclei, typically key protons, are treated quantum mechanically. For multicomponent DFT methods developed within the NEO framework, electron-proton correlation functionals based on explicitly correlated wavefunctions have been designed and used in conjunction with well-established electronic exchange-correlation functionals. Herein a general theory for multicomponent embedded DFT is developed to enable the accurate treatment of larger systems. In the general theory, the total electronic density ismore » separated into two subsystem densities, denoted as regular and special, and different electron-proton correlation functionals are used for these two electronic densities. In the specific implementation, the special electron density is defined in terms of spatially localized Kohn-Sham electronic orbitals, and electron-proton correlation is included only for the special electron density. The electron-proton correlation functional depends on only the special electron density and the proton density, whereas the electronic exchange-correlation functional depends on the total electronic density. This scheme includes the essential electron-proton correlation, which is a relatively local effect, as well as the electronic exchange-correlation for the entire system. This multicomponent DFT-in-DFT embedding theory is applied to the HCN and FHF{sup −} molecules in conjunction with two different electron-proton correlation functionals and three different electronic exchange-correlation functionals. The results illustrate that this approach provides qualitatively accurate nuclear densities in a computationally tractable manner. The general theory is also easily extended to other types of partitioning schemes for multicomponent systems.« less

Normal and abnormal evolution of argon metastable density in high-density plasmas

DOE Office of Scientific and Technical Information (OSTI.GOV)

Seo, B. H.; Kim, J. H., E-mail: jhkim86@kriss.re.kr; You, S. J., E-mail: sjyou@cnu.ac.kr

2015-05-15

A controversial problem on the evolution of Ar metastable density as a function of electron density (increasing trend versus decreasing trend) was resolved by discovering the anomalous evolution of the argon metastable density with increasing electron density (discharge power), including both trends of the metastable density [Daltrini et al., Appl. Phys. Lett. 92, 061504 (2008)]. Later, by virtue of an adequate physical explanation based on a simple global model, both evolutions of the metastable density were comprehensively understood as part of the abnormal evolution occurring at low- and high-density regimes, respectively, and thus the physics behind the metastable evolution hasmore » seemed to be clearly disclosed. In this study, however, a remarkable result for the metastable density behavior with increasing electron density was observed: even in the same electron density regime, there are both normal and abnormal evolutions of metastable-state density with electron density depending on the measurement position: The metastable density increases with increasing electron density at a position far from the inductively coupled plasma antenna but decreases at a position close to the antenna. The effect of electron temperature, which is spatially nonuniform in the plasma, on the electron population and depopulation processes of Argon metastable atoms with increasing electron density is a clue to understanding the results. The calculated results of the global model, including multistep ionization for the argon metastable state and measured electron temperature, are in a good agreement with the experimental results.« less

Local relative density modulates failure and strength in vertically aligned carbon nanotubes.

PubMed

Pathak, Siddhartha; Mohan, Nisha; Decolvenaere, Elizabeth; Needleman, Alan; Bedewy, Mostafa; Hart, A John; Greer, Julia R

2013-10-22

Micromechanical experiments, image analysis, and theoretical modeling revealed that local failure events and compressive stresses of vertically aligned carbon nanotubes (VACNTs) were uniquely linked to relative density gradients. Edge detection analysis of systematically obtained scanning electron micrographs was used to quantify a microstructural figure-of-merit related to relative local density along VACNT heights. Sequential bottom-to-top buckling and hardening in stress-strain response were observed in samples with smaller relative density at the bottom. When density gradient was insubstantial or reversed, bottom regions always buckled last, and a flat stress plateau was obtained. These findings were consistent with predictions of a 2D material model based on a viscoplastic solid with plastic non-normality and a hardening-softening-hardening plastic flow relation. The hardening slope in compression generated by the model was directly related to the stiffness gradient along the sample height, and hence to the local relative density. These results demonstrate that a microstructural figure-of-merit, the effective relative density, can be used to quantify and predict the mechanical response.

Electronic properties of bimetallic metal–organic frameworks (MOFs): Tailoring the density of electronic states through MOF modularity

DOE PAGES

Dolgopolova, Ekaterina A.; Brandt, Amy J.; Ejegbavwo, Otega A.; ...

2017-03-18

The development of porous well-defined hybrid materials (e.g., metal-organic frameworks or MOFs) will add a new dimension to a wide number of applications ranging from supercapacitors and electrodes to 'smart' membranes and thermoelectrics. From this perspective, the understanding and tailoring of the electronic properties of MOFs are key fundamental challenges that could unlock the full potential of these materials. In this work, we focused on the fundamental insights responsible for the electronic properties of three distinct classes of bimetallic systems, M x-yM' y-MOFs, M xM' y- MOFs, and M x(ligand-M' y)-MOFs, in which the second metal (M') incorporation occurs throughmore » (i) metal (M) replacement in the framework nodes (type I), (ii) metal node extension (type II), and (iii) metal coordination to the organic ligand (type III), respectively. We employed microwave conductivity, X-ray photoelectron spectroscopy, diffuse reflectance spectroscopy, powder X-ray diffraction, inductively coupled plasma atomic emission spectroscopy, pressed-pellet conductivity, and theoretical modeling to shed light on the key factors responsible for the tunability of MOF electronic structures. Experimental prescreening of MOFs was performed based on changes in the density of electronic states near the Fermi edge, which was used as a starting point for further selection of suitable MOFs. As a result, we demonstrated that the tailoring of MOF electronic properties could be performed as a function of metal node engineering, framework topology, and/or the presence of unsaturated metal sites while preserving framework porosity and structural integrity. Finally, these studies unveil the possible pathways for transforming the electronic properties of MOFs from insulating to semiconducting, as well as provide a blueprint for the development of hybrid porous materials with desirable electronic structures.« less

Size effects on the structural, electronic, and optical properties of (5,0) finite-length carbon nanotube: An ab-initio electronic structure study

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tarighi Ahmadpour, Mahdi; Rostamnejadi, Ali; Hashemifar, S. Javad

2016-07-07

We use density functional computations to study the zero temperature structural, electronic, magnetic, and optical properties of (5,0) finite carbon nanotubes (FCNT), with length in the range of 4–44 Å. It is found that the structural and electronic properties of (5,0) FCNTs, in the ground state, converge at a length of about 30 Å, while the excited state properties exhibit long-range edge effects. We discuss that curvature effects enhance energy gap of FCNTs, in contrast to the known trend in the periodic limit. It is seen that compensation of curvature effects in two special small sizes may give rise to spontaneous magnetization.more » The obtained cohesive energies provide some insights into the effects of environment on the growth of FCNTs. The second-order difference of the total energies reveals an important magic size of about 15 Å. The optical and dynamical magnetic responses of the FCNTs to polarized electromagnetic pulses are studied by time dependent density functional theory. The results show that the static and dynamic magnetic properties mainly come from the edge carbon atoms. The optical absorption properties are described in terms of local field effects and characterized by Casida linear response method.« less

Electronic and Crystalline Structure, Magnetic Response, and Optical Characterization of Rare-Earth Ruthenate Sr2HoRuO6

NASA Astrophysics Data System (ADS)

Velásquez Moya, X. A.; Cardona, R.; Villa Hernández, J. I.; Landínez Téllez, D. A.; Roa-Rojas, J.

2018-03-01

Sr2HoRuO6 ceramic has been synthesized and its structural, morphological, magnetic, optical, and electronic properties studied. Rietveld refinement of x-ray diffraction patterns revealed that this oxide material crystallizes in monoclinic perovskite structure in space group P2 1 /n (no. 14). Scanning electron microscopy revealed polycrystalline surface morphology. x-Ray dispersive spectroscopy suggested that Sr2HoRuO6 was obtained with expected stoichiometry. Magnetic susceptibility curves as a function of temperature revealed ferrimagnetic feature of this material below the Néel temperature T N of 14 K. Evidence of magnetic disorder was provided by the irreversibility observed in the zero-field-cooled and field-cooled responses of the susceptibility below T irr = 169 K. Analysis of the diffuse reflectance spectrum suggested that this material behaves as a semiconductor with energy gap E g of 1.38 eV. Results of band structure and density-of-states calculations are in agreement with the interpretation of Sr2HoRuO6 as a semiconductor. The ferrimagnetic behavior is interpreted as due to exchange mechanisms of d-f (Ru-O-Ho) electrons. The effective magnetic moment calculated from density functional theory was 93.5% of the experimental value obtained from Curie-Weiss fitting of the susceptibility curve.

Sum rules for the uniform-background model of an atomic-sharp metal corner

NASA Astrophysics Data System (ADS)

Streitenberger, P.

1994-04-01

Analytical results are derived for the electrostatic potential of an atomic-sharp 90° metal corner in the uniform-background model. The electrostatic potential at a free jellium edge and the jellium corner, respectively, is determined exactly in terms of the energy per electron of the uniform electron gas integrated over the background density. The surface energy, the edge formation energy and the derivative of the corner formation energy with respect to the background density are given as integrals over the electrostatic potential. The present approach represents a novel approach to such sum rules, inclusive of the Budd-Vannimenus sum rules for a free jellium surface, based on general properties of linear response functions.

Combined experimental and ab initio study of the electronic structure of narrow-diameter single-wall carbon nanotubes with predominant (6,4),(6,5) chirality

NASA Astrophysics Data System (ADS)

de Blauwe, K.; Mowbray, D. J.; Miyata, Y.; Ayala, P.; Shiozawa, H.; Rubio, A.; Hoffmann, P.; Kataura, H.; Pichler, T.

2010-09-01

Narrow diameter tubes and especially (6,5) tubes with a diameter of 0.75 nm are currently one of the most studied carbon nanotubes because their unique optical and especially luminescence response makes them exceptionally suited for biomedical applications. Here we report on a detailed analysis of the electronic structure of nanotubes with (6,5) and (6,4) chiralities using a combined experimental and theoretical approach. From high-energy spectroscopy involving x-ray absorption and photoemission spectroscopy the detailed valence- and conduction-band response of these narrow diameter tubes is studied. The observed electronic structure is in sound agreement with state of the art ab initio calculations using density-functional theory.

Study of electronic structure and Compton profiles of transition metal diborides

NASA Astrophysics Data System (ADS)

Bhatt, Samir; Heda, N. L.; Kumar, Kishor; Ahuja, B. L.

2017-08-01

We report Compton profiles (CPs) of transition metal diborides (MB2; M= Ti and Zr) using a 740 GBq 137Cs Compton spectrometer measured at an intermediate resolution of 0.34 a.u. To validate the experimental momentum densities, we have employed the linear combination of atomic orbitals (LCAO) method to compute the theoretical CPs along with the energy bands, density of states (DOS) and Mulliken's population response. The LCAO computations have been performed in the frame work of density functional theory (DFT) and hybridization of Hartree-Fock and DFT (namely B3LYP and PBE0). For both the diborides, the CPs based on revised Perdew-Burke-Ernzerhof exchange and correlation functions (DFT-PBESol) lead to a better agreement with the experimental momentum densities than other reported approximations. Energy bands, DOS and real space analysis of CPs confirm a metallic-like character of both the borides. Further, a comparison of DFT-PBESol and experimental data on equal-valence-electron-density scale shows more ionicity in ZrB2 than that in TiB2, which is also supported by the Mulliken's population based charge transfer data.

Electromigration and morphological changes in Ag nanostructures

NASA Astrophysics Data System (ADS)

Chatterjee, A.; Bai, T.; Edler, F.; Tegenkamp, C.; Weide-Zaage, K.; Pfnür, H.

2018-02-01

Electromigration (EM) as a structuring tool was investigated in Ag nanowires (width 300 nm, thickness 25 nm) and partly in notched and bow-tie Ag structures on a Si(1 0 0) substrate in ultra-high vacuum using a four-tip scanning tunneling microscope in combination with a scanning electron microscope. From simulations of Ag nanowires we got estimates of temperature profiles, current density profiles, EM and thermal migration (TM) mass flux distributions within the nanowire induced by critical current densities of 108 A cm-2. At room temperature, the electron wind force at these current densities by far dominates over thermal diffusion, and is responsible for formation of voids at the cathode and hillocks at the anode side. For current densities that exceed the critical current densities necessary for EM, a new type of wire-like structure formation was found both at room temperature and at 100 K for notched and bow-tie structures. This suggests that the simultaneous action of EM and TM is structure forming, but with a very small influence of TM at low temperature.

Molecular polarizability of water from local dielectric response theory

DOE PAGES

Ge, Xiaochuan; Lu, Deyu

2017-08-08

Here, we propose a fully ab initio theory to compute the electron density response under the perturbation in the local field. This method is based on our recently developed local dielectric response theory [Phys. Rev. B 92, 241107(R), 2015], which provides a rigorous theoretical framework to treat local electronic excitations in both nite and extended systems beyond the commonly employed dipole approximation. We have applied this method to study the electronic part of the molecular polarizability of water in ice Ih and liquid water. Our results reveal that the crystal field of the hydrogen-bond network has strong anisotropic effects, whichmore » significantly enhance the out-of-plane component and suppress the in-plane component perpendicular to the bisector direction. The contribution from the charge transfer is equally important, which increases the isotropic molecular polarizability by 5-6%. Our study provides new insights into the dielectric properties of water, which form the basis to understand electronic excitations in water and to develop accurate polarizable force fields of water.« less

Gaussian polarizable-ion tight binding.

PubMed

Boleininger, Max; Guilbert, Anne Ay; Horsfield, Andrew P

2016-10-14

To interpret ultrafast dynamics experiments on large molecules, computer simulation is required due to the complex response to the laser field. We present a method capable of efficiently computing the static electronic response of large systems to external electric fields. This is achieved by extending the density-functional tight binding method to include larger basis sets and by multipole expansion of the charge density into electrostatically interacting Gaussian distributions. Polarizabilities for a range of hydrocarbon molecules are computed for a multipole expansion up to quadrupole order, giving excellent agreement with experimental values, with average errors similar to those from density functional theory, but at a small fraction of the cost. We apply the model in conjunction with the polarizable-point-dipoles model to estimate the internal fields in amorphous poly(3-hexylthiophene-2,5-diyl).

Gaussian polarizable-ion tight binding

NASA Astrophysics Data System (ADS)

Boleininger, Max; Guilbert, Anne AY; Horsfield, Andrew P.

2016-10-01

To interpret ultrafast dynamics experiments on large molecules, computer simulation is required due to the complex response to the laser field. We present a method capable of efficiently computing the static electronic response of large systems to external electric fields. This is achieved by extending the density-functional tight binding method to include larger basis sets and by multipole expansion of the charge density into electrostatically interacting Gaussian distributions. Polarizabilities for a range of hydrocarbon molecules are computed for a multipole expansion up to quadrupole order, giving excellent agreement with experimental values, with average errors similar to those from density functional theory, but at a small fraction of the cost. We apply the model in conjunction with the polarizable-point-dipoles model to estimate the internal fields in amorphous poly(3-hexylthiophene-2,5-diyl).

Electron temperatures within magnetic clouds between 2 and 4 AU: Voyager 2 observations

NASA Astrophysics Data System (ADS)

Sittler, E. C.; Burlaga, L. F.

1998-08-01

We have performed an analysis of Voyager 2 plasma electron observations within magnetic clouds between 2 and 4 AU identified by Burlaga and Behannon [1982]. The analysis has been confined to three of the magnetic clouds identified by Burlaga and Behannon that had high-quality data. The general properties of the plasma electrons within a magnetic cloud are that (1) the moment electron temperature anticorrelates with the electron density within the cloud, (2) the ratio Te/Tp tends to be >1, and (3) on average, Te/Tp~7.0. All three results are consistent with previous electron observations within magnetic clouds. Detailed analyses of the core and halo populations within the magnetic clouds show no evidence of either an anticorrelation between the core temperature TC and the electron density Ne or an anticorrelation between the halo temperature TH and the electron density. Within the magnetic clouds the halo component can contribute more than 50% of the electron pressure. The anticorrelation of Te relative to Ne can be traced to the density of the halo component relative to the density of the core component. The core electrons dominate the electron density. When the density goes up, the halo electrons contribute less to the electron pressure, so we get a lower Te. When the electron density goes down, the halo electrons contribute more to the electron pressure, and Te goes up. We find a relation between the electron pressure and density of the form Pe=αNeγ with γ~0.5.

Response of the radiation belt electron flux to the solar wind velocity: Parameterization by radial distance and energy

NASA Astrophysics Data System (ADS)

Vassiliadis, D.

2008-11-01

The solar wind velocity is the primary driver of the electron flux variability in Earth's radiation belts. The response of the logarithmic flux ("log-flux") to this driver has been determined at the geosynchronous orbit and at a fixed energy [Baker, D.N., McPherron, R.L., Cayton, T.E., Klebesadel, R.W., 1990. Linear prediction filter analysis of relativistic electron properties at 6.6 RE. Journal of Geophysical Research 95(A9), 15,133-15,140) and as a function of L shell and fixed energy [Vassiliadis, D., Klimas, A.J., Kanekal, S.G., Baker, D.N., Weigel, R.S., 2002. Long-term average, solar-cycle, and seasonal response of magnetospheric energetic electrons to the solar wind speed. Journal of Geophysical Research 107, doi:10.1029/2001JA000506). In this paper we generalize the response model as a function of particle energy (0.8-6.4 MeV) using POLAR HIST measurements. All three response peaks identified earlier figure prominently in the high-altitude POLAR measurements. The positive response around the geosynchronous orbit is peak P1 ([tau]=2±1 d; L=5.8±0.5; E=0.8-6.4 MeV), associated with high-speed, low-density streams and the ULF wave activity they produce. Deeper in the magnetosphere, the response is dominated by a positive peak P0 (0±1 d; 2.9±0.5RE; 0.8-1.1 MeV), of a shorter duration and producing lower-energy electrons. The P0 response occurs during the passage of geoeffective structures containing high IMF and high-density parts, such as ICMEs and other mass ejecta. Finally, the negative peak V1 (0±0.5 d; 5.7±0.5RE; 0.8-6.4 MeV) is associated with the "Dst effect" or the quasiadiabatic transport produced by ring-current intensifications. As energies increase, the P1 and V1 peaks appear at lower L, while the Dst effect becomes more pronounced in the region L<3. The P0 effectively disappears for E>1.6 MeV because of low statistics, although it is evident in individual events. The continuity of the response across radial and energy scales supports the earlier hypothesis that each of the three modes corresponds to a qualitatively different type of large-scale electron acceleration and transport.

Method for making 2-electron response reduced density matrices approximately N-representable

NASA Astrophysics Data System (ADS)

Lanssens, Caitlin; Ayers, Paul W.; Van Neck, Dimitri; De Baerdemacker, Stijn; Gunst, Klaas; Bultinck, Patrick

2018-02-01

In methods like geminal-based approaches or coupled cluster that are solved using the projected Schrödinger equation, direct computation of the 2-electron reduced density matrix (2-RDM) is impractical and one falls back to a 2-RDM based on response theory. However, the 2-RDMs from response theory are not N-representable. That is, the response 2-RDM does not correspond to an actual physical N-electron wave function. We present a new algorithm for making these non-N-representable 2-RDMs approximately N-representable, i.e., it has the right symmetry and normalization and it fulfills the P-, Q-, and G-conditions. Next to an algorithm which can be applied to any 2-RDM, we have also developed a 2-RDM optimization procedure specifically for seniority-zero 2-RDMs. We aim to find the 2-RDM with the right properties which is the closest (in the sense of the Frobenius norm) to the non-N-representable 2-RDM by minimizing the square norm of the difference between this initial response 2-RDM and the targeted 2-RDM under the constraint that the trace is normalized and the 2-RDM, Q-matrix, and G-matrix are positive semidefinite, i.e., their eigenvalues are non-negative. Our method is suitable for fixing non-N-representable 2-RDMs which are close to being N-representable. Through the N-representability optimization algorithm we add a small correction to the initial 2-RDM such that it fulfills the most important N-representability conditions.

Ab-initio modeling of electromechanical coupling at Si surfaces

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hoppe, Sandra; Müller, Stefan, E-mail: stefan.mueller@tuhh.de; Michl, Anja

The electromechanical coupling at the silicon (100) and (111) surfaces was studied via density functional theory by calculating the response of the ionization potential and the electron affinity to different types of strain. We find a branched strain response of those two quantities with different coupling coefficients for negative and positive strain values. This can be attributed to the reduced crystal symmetry due to anisotropic strain, which partially lifts the degeneracy of the valence and conduction bands. Only the Si(111) electron affinity exhibits a monotonously linear strain response, as the conduction band valleys remain degenerate under strain. The strain responsemore » of the surface dipole is linear and seems to be dominated by volume changes. Our results may help to understand the mechanisms behind electromechanical coupling at an atomic level in greater detail and for different electronic and atomic structures.« less

X-ray spectroscopy of warm and hot electron components in the CAPRICE source plasma at EIS testbench at GSI.

PubMed

Mascali, D; Celona, L; Maimone, F; Maeder, J; Castro, G; Romano, F P; Musumarra, A; Altana, C; Caliri, C; Torrisi, G; Neri, L; Gammino, S; Tinschert, K; Spaedtke, K P; Rossbach, J; Lang, R; Ciavola, G

2014-02-01

An experimental campaign aiming to detect X radiation emitted by the plasma of the CAPRICE source - operating at GSI, Darmstadt - has been carried out. Two different detectors (a SDD - Silicon Drift Detector and a HpGe - hyper-pure Germanium detector) have been used to characterize the warm (2-30 keV) and hot (30-500 keV) electrons in the plasma, collecting the emission intensity and the energy spectra for different pumping wave frequencies and then correlating them with the CSD of the extracted beam measured by means of a bending magnet. A plasma emissivity model has been used to extract the plasma density along the cone of sight of the SDD and HpGe detectors, which have been placed beyond specific collimators developed on purpose. Results show that the tuning of the pumping frequency considerably modifies the plasma density especially in the warm electron population domain, which is the component responsible for ionization processes: a strong variation of the plasma density near axis region has been detected. Potential correlations with the charge state distribution in the plasma are explored.

Ultrashort electromagnetic pulse control of intersubband quantum well transitions

PubMed Central

2012-01-01

We study the creation of high-efficiency controlled population transfer in intersubband transitions of semiconductor quantum wells. We give emphasis to the case of interaction of the semiconductor quantum well with electromagnetic pulses with a duration of few cycles and even a single cycle. We numerically solve the effective nonlinear Bloch equations for a specific double GaAs/AlGaAs quantum well structure, taking into account the ultrashort nature of the applied field, and show that high-efficiency population inversion is possible for specific pulse areas. The dependence of the efficiency of population transfer on the electron sheet density and the carrier envelope phase of the pulse is also explored. For electromagnetic pulses with a duration of several cycles, we find that the change in the electron sheet density leads to a very different response of the population in the two subbands to pulse area. However, for pulses with a duration equal to or shorter than 3 cycles, we show that efficient population transfer between the two subbands is possible, independent of the value of electron sheet density, if the pulse area is Π. PMID:22916956

Ultrashort electromagnetic pulse control of intersubband quantum well transitions.

PubMed

Paspalakis, Emmanuel; Boviatsis, John

2012-08-23

: We study the creation of high-efficiency controlled population transfer in intersubband transitions of semiconductor quantum wells. We give emphasis to the case of interaction of the semiconductor quantum well with electromagnetic pulses with a duration of few cycles and even a single cycle. We numerically solve the effective nonlinear Bloch equations for a specific double GaAs/AlGaAs quantum well structure, taking into account the ultrashort nature of the applied field, and show that high-efficiency population inversion is possible for specific pulse areas. The dependence of the efficiency of population transfer on the electron sheet density and the carrier envelope phase of the pulse is also explored. For electromagnetic pulses with a duration of several cycles, we find that the change in the electron sheet density leads to a very different response of the population in the two subbands to pulse area. However, for pulses with a duration equal to or shorter than 3 cycles, we show that efficient population transfer between the two subbands is possible, independent of the value of electron sheet density, if the pulse area is Π.

Two symmetric n-type interfaces SrTiO{sub 3}/LaAlO{sub 3} in perovskite: Electronic properties from density functional theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Reshak, A. H., E-mail: maalidph@yahoo.co.uk, E-mail: mabujafar@najah.edu; Center of Excellence Geopolymer and Green Technology, School of Material Engineering, University Malaysia Perlis, 01007 Kangar, Perlis; Abu-Jafar, M. S., E-mail: maalidph@yahoo.co.uk, E-mail: mabujafar@najah.edu

2016-06-28

The first principles study of the (001) two symmetric n-type interfaces between two insulating perovskites, the nonpolar SrTiO{sub 3} (STO), and the polar LaAlO{sub 3} (LAO) was performed. We have analyzed the formation of metallic interface states between the STO and LAO heterointerfaces by using the all-electron full-potential linearized augmented plane-wave approach based on the density functional theory, within the local density approximation, the Perdew-Burke-Ernzerhof generalized gradient approximation (PBE-GGA), and the Engel-Vosko GGA (EVGGA) formalism. It has been found that some bands cross the Fermi energy level (E{sub F}), forming a metallic nature of two symmetric n-type 6.5STO/1.5LAO interfaces withmore » density of states at E{sub F}, N(E{sub F}) of about 3.56 (state/eV/unit cell), and bare electronic specific heat coefficient (γ) of about 0.62 mJ/(mol cell K{sup 2}). The electronic band stature and the partial density of states in the vicinity of E{sub F} are mainly originated from Ti1,2,3,4-3dxy orbitals. These bands are responsible for the metallic behavior and the forming of the Fermi surface of the two symmetric n-type 6.5STO/1.5LAO interfaces. To obtain a clear map of the valence band electronic charge density distribution of the two symmetric n-type 6.5STO/1.5LAO interfaces, we have investigated the bond's nature and the interactions between the atoms. It reveals that the charge is attracted towards O atoms as it is clear that the O atoms are surrounded by uniform blue spheres which indicate the maximum charge accumulation.« less

Density-functional calculations of transport properties in the nondegenerate limit and the role of electron-electron scattering

DOE PAGES

Desjarlais, Michael P.; Scullard, Christian R.; Benedict, Lorin X.; ...

2017-03-13

We compute electrical and thermal conductivities of hydrogen plasmas in the non-degenerate regime using Kohn-Sham Density Functional Theory (DFT) and an application of the Kubo- Greenwood response formula, and demonstrate that for thermal conductivity, the mean-field treatment of the electron-electron (e-e) interaction therein is insufficient to reproduce the weak-coupling limit obtained by plasma kinetic theories. An explicit e-e scattering correction to the DFT is posited by appealing to Matthiessen's Rule and the results of our computations of conductivities with the quantum Lenard-Balescu (QLB) equation. Further motivation of our correction is provided by an argument arising from the Zubarev quantum kineticmore » theory approach. Significant emphasis is placed on our efforts to produce properly converged results for plasma transport using Kohn-Sham DFT, so that an accurate assessment of the importance and efficacy of our e-e scattering corrections to the thermal conductivity can be made.« less

On the properties of synchrotron-like X-ray emission from laser wakefield accelerated electron beams

NASA Astrophysics Data System (ADS)

McGuffey, C.; Schumaker, W.; Matsuoka, T.; Chvykov, V.; Dollar, F.; Kalintchenko, G.; Kneip, S.; Najmudin, Z.; Mangles, S. P. D.; Vargas, M.; Yanovsky, V.; Maksimchuk, A.; Thomas, A. G. R.; Krushelnick, K.

2018-04-01

The electric and magnetic fields responsible for electron acceleration in a Laser Wakefield Accelerator (LWFA) also cause electrons to radiate x-ray photons. Such x-ray pulses have several desirable properties including short duration and being well collimated with tunable high energy. We measure the scaling of this x-ray source experimentally up to laser powers greater than 100 TW. An increase in laser power allows electron trapping at a lower density as well as with an increased trapped charge. These effects resulted in an x-ray fluence that was measured to increase non-linearly with laser power. The fluence of x-rays was also compared with that produced from K-α emission resulting from a solid target interaction for the same energy laser pulse. The flux was shown to be comparable, but the LWFA x-rays had a significantly smaller source size. This indicates that such a source may be useful as a backlighter for probing high energy density plasmas with ultrafast temporal resolution.

Direct observation of in-plane anisotropy of the superconducting critical current density in Ba (Fe1-xCox) 2As2 crystals

NASA Astrophysics Data System (ADS)

Hecher, J.; Ishida, S.; Song, D.; Ogino, H.; Iyo, A.; Eisaki, H.; Nakajima, M.; Kagerbauer, D.; Eisterer, M.

2018-01-01

The phase diagram of iron-based superconductors exhibits structural transitions, electronic nematicity, and magnetic ordering, which are often accompanied by an electronic in-plane anisotropy and a sharp maximum of the superconducting critical current density (Jc) near the phase boundary of the tetragonal and the antiferromagnetic-orthorhombic phase. We utilized scanning Hall-probe microscopy to visualize the Jc of twinned and detwinned Ba (Fe1-xCox) 2As2 (x =5 %-8 % ) crystals to compare the electronic normal state properties with superconducting properties. We find that the electronic in-plane anisotropy continues into the superconducting state. The observed correlation between the electronic and the Jc anisotropy agrees qualitatively with basic models, however, the Jc anisotropy is larger than predicted from the resistivity data. Furthermore, our measurements show that the maximum of Jc at the phase boundary does not vanish when the crystals are detwinned. This shows that twin boundaries are not responsible for the large Jc, suggesting an exotic pinning mechanism.

Fingerprint-Based Structure Retrieval Using Electron Density

PubMed Central

Yin, Shuangye; Dokholyan, Nikolay V.

2010-01-01

We present a computational approach that can quickly search a large protein structural database to identify structures that fit a given electron density, such as determined by cryo-electron microscopy. We use geometric invariants (fingerprints) constructed using 3D Zernike moments to describe the electron density, and reduce the problem of fitting of the structure to the electron density to simple fingerprint comparison. Using this approach, we are able to screen the entire Protein Data Bank and identify structures that fit two experimental electron densities determined by cryo-electron microscopy. PMID:21287628

Fingerprint-based structure retrieval using electron density.

PubMed

Yin, Shuangye; Dokholyan, Nikolay V

2011-03-01

We present a computational approach that can quickly search a large protein structural database to identify structures that fit a given electron density, such as determined by cryo-electron microscopy. We use geometric invariants (fingerprints) constructed using 3D Zernike moments to describe the electron density, and reduce the problem of fitting of the structure to the electron density to simple fingerprint comparison. Using this approach, we are able to screen the entire Protein Data Bank and identify structures that fit two experimental electron densities determined by cryo-electron microscopy. Copyright © 2010 Wiley-Liss, Inc.

Comparison of measured and modelled negative hydrogen ion densities at the ECR-discharge HOMER

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rauner, D.; Kurutz, U.; Fantz, U.

2015-04-08

As the negative hydrogen ion density n{sub H{sup −}} is a key parameter for the investigation of negative ion sources, its diagnostic quantification is essential in source development and operation as well as for fundamental research. By utilizing the photodetachment process of negative ions, generally two different diagnostic methods can be applied: via laser photodetachment, the density of negative ions is measured locally, but only relatively to the electron density. To obtain absolute densities, the electron density has to be measured additionally, which induces further uncertainties. Via cavity ring-down spectroscopy (CRDS), the absolute density of H{sup −} is measured directly,more » however LOS-averaged over the plasma length. At the ECR-discharge HOMER, where H{sup −} is produced in the plasma volume, laser photodetachment is applied as the standard method to measure n{sub H{sup −}}. The additional application of CRDS provides the possibility to directly obtain absolute values of n{sub H{sup −}}, thereby successfully bench-marking the laser photodetachment system as both diagnostics are in good agreement. In the investigated pressure range from 0.3 to 3 Pa, the measured negative hydrogen ion density shows a maximum at 1 to 1.5 Pa and an approximately linear response to increasing input microwave powers from 200 up to 500 W. Additionally, the volume production of negative ions is 0-dimensionally modelled by balancing H{sup −} production and destruction processes. The modelled densities are adapted to the absolute measurements of n{sub H{sup −}} via CRDS, allowing to identify collisions of H{sup −} with hydrogen atoms (associative and non-associative detachment) to be the dominant loss process of H{sup −} in the plasma volume at HOMER. Furthermore, the characteristic peak of n{sub H{sup −}} observed at 1 to 1.5 Pa is identified to be caused by a comparable behaviour of the electron density with varying pressure, as n{sub e} determines the volume production rate via dissociative electron attachment to vibrationally excited hydrogen molecules.« less

Correction of scatter in megavoltage cone-beam CT

NASA Astrophysics Data System (ADS)

Spies, L.; Ebert, M.; Groh, B. A.; Hesse, B. M.; Bortfeld, T.

2001-03-01

The role of scatter in a cone-beam computed tomography system using the therapeutic beam of a medical linear accelerator and a commercial electronic portal imaging device (EPID) is investigated. A scatter correction method is presented which is based on a superposition of Monte Carlo generated scatter kernels. The kernels are adapted to both the spectral response of the EPID and the dimensions of the phantom being scanned. The method is part of a calibration procedure which converts the measured transmission data acquired for each projection angle into water-equivalent thicknesses. Tomographic reconstruction of the projections then yields an estimate of the electron density distribution of the phantom. It is found that scatter produces cupping artefacts in the reconstructed tomograms. Furthermore, reconstructed electron densities deviate greatly (by about 30%) from their expected values. The scatter correction method removes the cupping artefacts and decreases the deviations from 30% down to about 8%.

High efficiency and non-Richardson thermionics in three dimensional Dirac materials

NASA Astrophysics Data System (ADS)

Huang, Sunchao; Sanderson, Matthew; Zhang, Yan; Zhang, Chao

2017-10-01

Three dimensional (3D) topological materials have a linear energy dispersion and exhibit many electronic properties superior to conventional materials such as fast response times, high mobility, and chiral transport. In this work, we demonstrate that 3D Dirac materials also have advantages over conventional semiconductors and graphene in thermionic applications. The low emission current suffered in graphene due to the vanishing density of states is enhanced by an increased group velocity in 3D Dirac materials. Furthermore, the thermal energy carried by electrons in 3D Dirac materials is twice of that in conventional materials with a parabolic electron energy dispersion. As a result, 3D Dirac materials have the best thermal efficiency or coefficient of performance when compared to conventional semiconductors and graphene. The generalized Richardson-Dushman law in 3D Dirac materials is derived. The law exhibits the interplay of the reduced density of states and enhanced emission velocity.

Muon radiolysis affected by density inhomogeneity in near-critical fluids.

PubMed

Cormier, P J; Alcorn, C; Legate, G; Ghandi, K

2014-04-01

In this article we show the significant tunability of radiation chemistry in supercritical ethane and to a lesser extent in near critical CO2. The information was obtained by studies of muonium (Mu = μ(+)e(-)), which is formed by the thermalization of positive muons in different materials. The studies of the proportions of three fractions of muon polarization, PMu, diamagnetic PD and lost fraction, PL provided the information on radiolysis processes involved in muon thermalization. Our studies include three different supercritical fluids, water, ethane and carbon dioxide. A combination of mobile electrons and other radiolysis products such as (•)C2H5 contribute to interesting behavior at densities ∼40% above the critical point in ethane. In carbon dioxide, an increase in electron mobility contributes to the lost fraction. The hydrated electron in water is responsible for the lost fraction and decreases the muonium fraction.

Negative differential resistance and switch behavior of T-BxNy (x, y = 5, 6, 11) molecular junctions

NASA Astrophysics Data System (ADS)

Wang, Shi-Liang; Yang, Chuan-Lu; Wang, Mei-Shan; Ma, Xiao-Guang; Xin, Jian-Guo

2017-05-01

The electronic transport properties of T-BxNy (x, y = 5, 6, 11) molecular junction are investigated based on first-principle density functional theory and non-equilibrium Green's function method. Strong negative differential resistance (NDR) behavior is observed for T-B5N6 molecule under negative and positive bias voltages, with an obvious switch effect for T-B6N5. However, only small NDR is shown for the complex of the two molecules. The projected device density of states, the spatial distribution of molecular orbitals, and the effect of transmission spectra under various bias voltages on the electronic transport properties are analyzed. The obvious effect of bias voltage on the changes in the electronic distribution of frontier molecular orbitals is responsible for the NDR or switch behavior. Therefore, different functional molecular devices can be obtained with different structures of T-BxNy.

Perturbative tests of theoretical transport models using cold pulse and modulated electron cyclotron heating experiments

NASA Astrophysics Data System (ADS)

Kinsey, J. E.; Waltz, R. E.; DeBoo, J. C.

1999-05-01

It is difficult to discriminate between various tokamak transport models using standardized statistical measures to assess the goodness of fit with steady-state density and temperature profiles in tokamaks. This motivates consideration of transient transport experiments as a technique for testing the temporal response predicted by models. Results are presented comparing the predictions from the Institute for Fusion Studies—Princeton Plasma Physics Laboratory (IFS/PPPL), gyro-Landau-fluid (GLF23), Multi-mode (MM), Current Diffusive Ballooning Mode (CDBM), and Mixed-shear (MS) transport models against data from ohmic cold pulse and modulated electron cyclotron heating (ECH) experiments. In ohmically heated discharges with rapid edge cooling due to trace impurity injection, it is found that critical gradient models containing a strong temperature ratio (Ti/Te) dependence can exhibit behavior that is qualitatively consistent both spatially and temporally with experimental observation while depending solely on local parameters. On the DIII-D tokamak [J. L. Luxon and L. G. Davis, Fusion Technol. 8, 441 (1985)], off-axis modulated ECH experiments have been conducted in L-mode (low confinement mode) and the perturbed electron and ion temperature response to multiple heat pulses has been measured across the plasma core. Comparing the predicted Fourier phase of the temperature perturbations, it is found that no single model yielded agreement with both electron and ion phases for all cases. In general, it was found that the IFS/PPPL, GLF23, and MS models agreed well with the ion response, but not with the electron response. The CDBM and MM models agreed well with the electron response, but not with the ion response. For both types of transient experiments, temperature coupling between the electron and ion transport is found to be an essential feature needed in the models for reproducing the observed perturbative response.

The Pulse Response of Electrets to Energetic Ions

DTIC Science & Technology

1988-09-01

reduction in the low temperature peak for the aged sample. This change is accompanied by a significant increase in the high temperature peak. Ion...density in electron-beam charged FEP does not change under normal conditions while the hole density falls rapidly with aging . Because hole traps are...power, S, and the aver- age energy required to produce a charge carrier pair, W, are constant. By Equation 4-1, the charge, Q, produced by an emission

Water equivalence of NIPAM based polymer gel dosimeters with enhanced sensitivity for x-ray CT

NASA Astrophysics Data System (ADS)

Gorjiara, Tina; Hill, Robin; Bosi, Stephen; Kuncic, Zdenka; Baldock, Clive

2013-10-01

Two new formulations of N-isopropylacrylamide (NIPAM) based three dimensional (3D) gel dosimeters have recently been developed with improved sensitivity to x-ray CT readout, one without any co-solvent and the other one with isopropanol co-solvent. The water equivalence of the NIPAM gel dosimeters was investigated using different methods to calculate their radiological properties including: density, electron density, number of electrons per grams, effective atomic number, photon interaction probabilities, mass attenuation and energy absorption coefficients, electron collisional, radiative and total mass stopping powers and electron mass scattering power. Monte Carlo modelling was also used to compare the dose response of these gel dosimeters with water for kilovoltage and megavoltage x-ray beams and for megavoltage electron beams. We found that the density and electron density of the co-solvent free gel dosimeter are more water equivalent with less than a 2.6% difference compared to a 5.7% difference for the isopropanol gel dosimeter. Both the co-solvent free and isopropanol solvent gel dosimeters have lower effective atomic numbers than water, differing by 2.2% and 6.5%, respectively. As a result, their photoelectric absorption interaction probabilities are up to 6% and 19% different from water, respectively. Compton scattering and pair production interaction probabilities of NIPAM gel with isopropanol differ by up to 10% from water while for the co-solvent free gel, the differences are 3%. Mass attenuation and energy absorption coefficients of the co-solvent free gel dosimeter and the isopropanol gel dosimeter are up to 7% and 19% lower than water, respectively. Collisional and total mass stopping powers of both gel dosimeters differ by less than 2% from those of water. The dose response of the co-solvent free gel dosimeter is water equivalent (with <1% discrepancy) for dosimetry of x-rays with energies <100 keV while the discrepancy increases (up to 5%) for the isopropanol gel dosimeter over the same energy range. For x-ray beams over the energy range 180 keV-18 MV, both gel dosimeters have less than 2% discrepancy with water. For megavoltage electron beams, the dose differences with water reach 7% and 14% for the co-solvent free gel dosimeter and the isopropanol gel dosimeter, respectively. Our results demonstrate that for x-ray beam dosimetry with photon energies higher than 100 keV and megavoltage electron beams, correction factors are needed for both NIPAM gels to be used as water equivalent dosimeters.

Effect of the tetrahedral groups on the optical properties of LaBRO{sub 5} (R = Si and Ge): A first-principles study

DOE Office of Scientific and Technical Information (OSTI.GOV)

Li, Linping; School of Physics Science and Technology, Xinjiang University, Urumqi 830046; Jing, Qun

2015-09-21

As potential candidates for deep-UV nonlinear optical (NLO) crystals, borosilicates and borogermanates, which contain NLO-active groups such as B-O, Si-O, and Ge-O groups, have fascinated many material scientists' research enthusiasm. In this paper, the electronic structures and optical properties of two isostructural noncentrosymmetric crystals LaBRO{sub 5} (R = Si and Ge) have been studied by the first-principles method. Combined with the analyses of the SHG-density and the localized electron-density difference, contributions of the constituent tetrahedra to the total NLO responses are investigated. Eventually, BO{sub 4} and GeO{sub 4} groups give nearly equal contributions to the SHG effect of LaBGeO{sub 5}, but formore » LaBSiO{sub 5}, SiO{sub 4} groups express stronger SHG response than that of BO{sub 4}. Such interesting conclusion is consistent with the distortion index analyses and dipole moment.« less

The Global Statistical Response of the Outer Radiation Belt During Geomagnetic Storms

NASA Astrophysics Data System (ADS)

Murphy, K. R.; Watt, C. E. J.; Mann, I. R.; Jonathan Rae, I.; Sibeck, D. G.; Boyd, A. J.; Forsyth, C. F.; Turner, D. L.; Claudepierre, S. G.; Baker, D. N.; Spence, H. E.; Reeves, G. D.; Blake, J. B.; Fennell, J.

2018-05-01

Using the total radiation belt electron content calculated from Van Allen Probe phase space density, the time-dependent and global response of the outer radiation belt during storms is statistically studied. Using phase space density reduces the impacts of adiabatic changes in the main phase, allowing a separation of adiabatic and nonadiabatic effects and revealing a clear modality and repeatable sequence of events in storm time radiation belt electron dynamics. This sequence exhibits an important first adiabatic invariant (μ)-dependent behavior in the seed (150 MeV/G), relativistic (1,000 MeV/G), and ultrarelativistic (4,000 MeV/G) populations. The outer radiation belt statistically shows an initial phase dominated by loss followed by a second phase of rapid acceleration, while the seed population shows little loss and immediate enhancement. The time sequence of the transition to the acceleration is also strongly μ dependent and occurs at low μ first, appearing to be repeatable from storm to storm.

Electronic energy density in chemical reaction systems

NASA Astrophysics Data System (ADS)

Tachibana, Akitomo

2001-08-01

The energy of chemical reaction is visualized in real space using the electronic energy density nE(r⃗) associated with the electron density n(r⃗). The electronic energy density nE(r⃗) is decomposed into the kinetic energy density nT(r⃗), the external potential energy density nV(r⃗), and the interelectron potential energy density nW(r⃗). Using the electronic energy density nE(r⃗) we can pick up any point in a chemical reaction system and find how the electronic energy E is assigned to the selected point. We can then integrate the electronic energy density nE(r⃗) in any region R surrounding the point and find out the regional electronic energy ER to the global E. The kinetic energy density nT(r⃗) is used to identify the intrinsic shape of the reactants, the electronic transition state, and the reaction products along the course of the chemical reaction coordinate. The intrinsic shape is identified with the electronic interface S that discriminates the region RD of the electronic drop from the region RA of the electronic atmosphere in the density distribution of the electron gas. If the R spans the whole space, then the integral gives the total E. The regional electronic energy ER in thermodynamic ensemble is realized in electrochemistry as the intrinsic Volta electric potential φR and the intrinsic Herring-Nichols work function ΦR. We have picked up first a hydrogen-like atom for which we have analytical exact expressions of the relativistic kinetic energy density nTM(r⃗) and its nonrelativistic version nT(r⃗). These expressions are valid for any excited bound states as well as the ground state. Second, we have selected the following five reaction systems and show the figures of the nT(r⃗) as well as the other energy densities along the intrinsic reaction coordinates: a protonation reaction to He, addition reactions of HF to C2H4 and C2H2, hydrogen abstraction reactions of NH3+ from HF and NH3. Valence electrons possess their unique delocalized drop region remote from those heavily localized drop regions adhered to core electrons. The kinetic energy density nT(r⃗) and the tension density τ⃗S(r⃗) can vividly demonstrate the formation of the chemical bond. Various basic chemical concepts in these chemical reaction systems have been clearly visualized in real three-dimensional space.

Evidence for a Peierls phase-transition in a three-dimensional multiple charge-density waves solid

PubMed Central

Mansart, Barbara; Cottet, Mathieu J. G.; Penfold, Thomas J.; Dugdale, Stephen B.; Tediosi, Riccardo; Chergui, Majed; Carbone, Fabrizio

2012-01-01

The effect of dimensionality on materials properties has become strikingly evident with the recent discovery of graphene. Charge ordering phenomena can be induced in one dimension by periodic distortions of a material’s crystal structure, termed Peierls ordering transition. Charge-density waves can also be induced in solids by strong coulomb repulsion between carriers, and at the extreme limit, Wigner predicted that crystallization itself can be induced in an electrons gas in free space close to the absolute zero of temperature. Similar phenomena are observed also in higher dimensions, but the microscopic description of the corresponding phase transition is often controversial, and remains an open field of research for fundamental physics. Here, we photoinduce the melting of the charge ordering in a complex three-dimensional solid and monitor the consequent charge redistribution by probing the optical response over a broad spectral range with ultrashort laser pulses. Although the photoinduced electronic temperature far exceeds the critical value, the charge-density wave is preserved until the lattice is sufficiently distorted to induce the phase transition. Combining this result with ab initio electronic structure calculations, we identified the Peierls origin of multiple charge-density waves in a three-dimensional system for the first time. PMID:22451898

Accelerating molecular property calculations with nonorthonormal Krylov space methods

DOE Office of Scientific and Technical Information (OSTI.GOV)

Furche, Filipp; Krull, Brandon T.; Nguyen, Brian D.

Here, we formulate Krylov space methods for large eigenvalue problems and linear equation systems that take advantage of decreasing residual norms to reduce the cost of matrix-vector multiplication. The residuals are used as subspace basis without prior orthonormalization, which leads to generalized eigenvalue problems or linear equation systems on the Krylov space. These nonorthonormal Krylov space (nKs) algorithms are favorable for large matrices with irregular sparsity patterns whose elements are computed on the fly, because fewer operations are necessary as the residual norm decreases as compared to the conventional method, while errors in the desired eigenpairs and solution vectors remainmore » small. We consider real symmetric and symplectic eigenvalue problems as well as linear equation systems and Sylvester equations as they appear in configuration interaction and response theory. The nKs method can be implemented in existing electronic structure codes with minor modifications and yields speed-ups of 1.2-1.8 in typical time-dependent Hartree-Fock and density functional applications without accuracy loss. The algorithm can compute entire linear subspaces simultaneously which benefits electronic spectra and force constant calculations requiring many eigenpairs or solution vectors. The nKs approach is related to difference density methods in electronic ground state calculations, and particularly efficient for integral direct computations of exchange-type contractions. By combination with resolution-of-the-identity methods for Coulomb contractions, three- to fivefold speed-ups of hybrid time-dependent density functional excited state and response calculations are achieved.« less

Accelerating molecular property calculations with nonorthonormal Krylov space methods

DOE PAGES

Furche, Filipp; Krull, Brandon T.; Nguyen, Brian D.; ...

2016-05-03

Here, we formulate Krylov space methods for large eigenvalue problems and linear equation systems that take advantage of decreasing residual norms to reduce the cost of matrix-vector multiplication. The residuals are used as subspace basis without prior orthonormalization, which leads to generalized eigenvalue problems or linear equation systems on the Krylov space. These nonorthonormal Krylov space (nKs) algorithms are favorable for large matrices with irregular sparsity patterns whose elements are computed on the fly, because fewer operations are necessary as the residual norm decreases as compared to the conventional method, while errors in the desired eigenpairs and solution vectors remainmore » small. We consider real symmetric and symplectic eigenvalue problems as well as linear equation systems and Sylvester equations as they appear in configuration interaction and response theory. The nKs method can be implemented in existing electronic structure codes with minor modifications and yields speed-ups of 1.2-1.8 in typical time-dependent Hartree-Fock and density functional applications without accuracy loss. The algorithm can compute entire linear subspaces simultaneously which benefits electronic spectra and force constant calculations requiring many eigenpairs or solution vectors. The nKs approach is related to difference density methods in electronic ground state calculations, and particularly efficient for integral direct computations of exchange-type contractions. By combination with resolution-of-the-identity methods for Coulomb contractions, three- to fivefold speed-ups of hybrid time-dependent density functional excited state and response calculations are achieved.« less

Stability of Electrons in the Virtual Cathode Region of an IEC

NASA Astrophysics Data System (ADS)

Kim, Hyng-Jin; Miley, George; Momota, Hiromu

2003-04-01

In the Inertial Electrostatic Confinement (IEC) device, electrons are confined inside a virtual anode that in turn confines ions. Prior stability studies [1, 2] have considered systems in which one species is electrostatically confined by the other, and either or both species are out of local thermal equilibrium. In the present research, electron stability in the virtual cathode region of an ion injected IEC is being studied. The ion density in an IEC is non-uniform due to the radial electrostatic potential, and increases toward the center region. The potential near the virtual cathode is assumed to have a parabolic shape and is determined assuming that the net space charge density is constant in that region. The corresponding ion distribution function is assumed to have the form f = C [sigma] (H W) /L^0.5 and the electron response is taken to be diabatic. Then using a variational principle after linearizing the hydrodynamic equations, stability properties of the electron layer are determined. Results will be presented as a function of injected ion/electron current ratios. 1. L. Chacon and D. C. Barnes, Phys. Plasma 7, 4774 (2000). 2. D. C. Barnes, L. Chacon, and J. M. Finn, Phys. Plasmas 9, 4448 (2002).

Electronic structure of hydrogenated diamond: Microscopical insight into surface conductivity

NASA Astrophysics Data System (ADS)

Iacobucci, S.; Alippi, Paola; Calvani, P.; Girolami, M.; Offi, F.; Petaccia, L.; Trucchi, D. M.

2016-07-01

We have correlated the surface conductivity of hydrogen-terminated diamond to the electronic structure in the Fermi region. Significant density of electronic states (DOS) in proximity of the Fermi edge has been measured by photoelectron spectroscopy (PES) on surfaces exposed to air, corresponding to a p -type electric conductive regime, while upon annealing a depletion of the DOS has been achieved, resembling the diamond insulating state. The surface and subsurface electronic structure has been determined, exploiting the different probing depths of PES applied in a photon energy range between 7 and 31 eV. Ab initio density functional calculations including surface charge depletion and band-bending effects favorably compare with electronic states measured by angular-resolved photoelectron spectroscopy. Such states are organized in the energy-momentum space in a twofold structure: one, bulk-derived, band disperses in the Γ -X direction with an average hole effective mass of (0.43 ±0.02 ) m0 , where m0 is the bare electron mass; a second flatter band, with an effective mass of (2.2 ±0.9 ) m0 , proves that a hole gas confined in the topmost layers is responsible for the conductivity of the (2 ×1 ) hydrogen-terminated diamond (100 ) surface.

Ionospheric Density Enhancements at Low and Middle Latitudes during Superstorms Observed from Multiple Satellites

NASA Astrophysics Data System (ADS)

Lei, J.; Wang, W.; Burns, A. G.; Yue, X.

2014-12-01

The total electron content (TEC) data measured by the Jason, CHAMP, GRACE and SAC-C satellites, the in-situ electron densities from CHAMP and GRACE, and the vertical E×B drifts from the ROCSAT satellite are utilized to examine the ionospheric response to superstorms. The combination of observations from multiple satellites provides a unique global view of positive ionospheric storm effect at low and middle latitudes, especially over Oceans and under sunlit conditions during the main phases of the storms. In this talk, we will focus on the morphology, evolution and driving mechanisms of the storm-time ionosphere and explore the relative contributions of the horizontal and vertical transport effects to the observed positive storm phase at different latitudes.

Current density tensors

NASA Astrophysics Data System (ADS)

Lazzeretti, Paolo

2018-04-01

It is shown that nonsymmetric second-rank current density tensors, related to the current densities induced by magnetic fields and nuclear magnetic dipole moments, are fundamental properties of a molecule. Together with magnetizability, nuclear magnetic shielding, and nuclear spin-spin coupling, they completely characterize its response to magnetic perturbations. Gauge invariance, resolution into isotropic, deviatoric, and antisymmetric parts, and contributions of current density tensors to magnetic properties are discussed. The components of the second-rank tensor properties are rationalized via relationships explicitly connecting them to the direction of the induced current density vectors and to the components of the current density tensors. The contribution of the deviatoric part to the average value of magnetizability, nuclear shielding, and nuclear spin-spin coupling, uniquely determined by the antisymmetric part of current density tensors, vanishes identically. The physical meaning of isotropic and anisotropic invariants of current density tensors has been investigated, and the connection between anisotropy magnitude and electron delocalization has been discussed.

Ionospheric Profiling Through Nonlinear Dielectric Response to Electron Density*

NASA Astrophysics Data System (ADS)

Moses, R. W.; Jacobson, A. R.

2002-12-01

It is well known that the total electron content (TEC) along a line of sight in the ionosphere can be extracted from the frequency-dependent time lag measured in transionospheric RF signals [1]. For five years the FORTE satellite has been used to develop a substantial data base of transionospheric signals originating in both lightning and man-made sources. Here, we use signals generated by the Los Alamos Portable Pulser (LAPP) [2] and recorded by FORTE as input to a multi-layer computer model of RF wave propagation in the ionosphere, including Faraday rotation in the Earth's magnetic field. Nonlinearities in both the frequency dependence of the group velocity and the optical pathlength are modeled and matched to FORTE data to infer details of the vertical profile of electron density. Using the International Reference Ionosphere [3] as a profile model, we show how the vertical TEC, peak electron density, and ionospheric thickness can be extracted even at large transmitter-to-satellite separations. [1] Roussel-Dupre, R. A., A. R. Jacobson, and L. A. Triplett, Radio Sci., 36, 1615 (2001). [2] Massey, R.S., S.O. Knox, R.C. Franz, D.N. Holden, and C.T. Rhodes, Radio Sci., 33, 1739 (1998). [3] Bilitza, D., "International Reference Ionosphere 1990," NSSDC/WDC-A-R&S 90-92. *Work supported by USDOE

Density functional theory determination of structural and electronic properties of struvite.

PubMed

Romanowski, Zbigniew; Kempisty, Paweł; Prywer, Jolanta; Krukowski, Stanisław; Torzewska, Agnieszka

2010-07-29

Crystallographic structure, total energy, electronic structure, and the most important elastic properties of struvite, NH(4)MgPO(4).6H(2)O, the main component of infectious urinary stones, are presented. The calculations were performed using ab initio full-electron calculations within the density functional theory-generalized gradient approximation (DFT-GGA) framework. The obtained crystallographic symmetry and the calculated lattice parameters and also the elastic constants are in good agreement with the experimental data. The elastic properties are essential for establishing an optimal response of urinary stones during shock-wave lithotripsy. The calculated electronic charge distribution confirms the layered structure of the struvite crystals. The polar character of the crystal, well-known from crystal growth experiments, was also confirmed by the magnitude of spontaneous polarization which was obtained from direct determination of the electrical dipole density. The calculated value of spontaneous polarization is equal to -8.8 microC cm(-2). This feature may play a key role in struvite crystallization, electrically binding the charged active impurities and other active species, and consequently determining urinary stone formation. We also present the results of our own experiment of the mineralization of struvite induced to growth by Proteus bacteria which are mainly isolated from infectious urinary stones.

Origins of the changing detector response in small megavoltage photon radiation fields.

PubMed

Fenwick, John D; Georgiou, Georgios; Rowbottom, Carl G; Underwood, Tracy S A; Kumar, Sudhir; Nahum, Alan E

2018-06-08

Differences in detector response between measured small fields, f clin, and wider reference fields, f msr , can be overcome by using correction factors [Formula: see text] or by designing detectors with field-size invariant responses. The changing response in small fields is caused by perturbations of the electron fluence within the detector sensitive volume. For solid-state detectors, it has recently been suggested that these perturbations might be caused by the non-water-equivalent effective atomic numbers Z of detector materials, rather than by their non-water-like densities. Using the EGSnrc Monte Carlo code we have analyzed the response of a PTW 60017 diode detector in a 6 MV beam, calculating the [Formula: see text] correction factor from computed doses absorbed by water and by the detector sensitive volume in 0.5  ×  0.5 and 4  ×  4 cm 2 fields. In addition to the 'real' detector, fully modelled according to the manufacturer's blue-prints, we calculated doses and [Formula: see text] factors for a 'Z  →  water' detector variant in which mass stopping-powers and microscopic interaction coefficients were set to those of water while preserving real material densities, and for a 'density  →  1' variant in which densities were set to 1 g cm -3 , leaving mass stopping-powers and interaction coefficients at real levels. [Formula: see text] equalled 0.910  ±  0.005 (2 standard deviations) for the real detector, was insignificantly different at 0.912  ±  0.005 for the 'Z  →  H 2 O' variant, but equalled 1.012  ±  0.006 for the 'density  →  1' variant. For the 60017 diode in a 6 MV beam, then, [Formula: see text] was determined primarily by the detector's density rather than its atomic composition. Further calculations showed this remained the case in a 15 MV beam. Interestingly, the sensitive volume electron fluence was perturbed more by detector atomic composition than by density; however, the density-dependent perturbation varied with field-size, whereas the Z-dependent perturbation was relatively constant, little affecting [Formula: see text].

Origins of the changing detector response in small megavoltage photon radiation fields

NASA Astrophysics Data System (ADS)

Fenwick, John D.; Georgiou, Georgios; Rowbottom, Carl G.; Underwood, Tracy S. A.; Kumar, Sudhir; Nahum, Alan E.

2018-06-01

Differences in detector response between measured small fields, f clin, and wider reference fields, f msr , can be overcome by using correction factors or by designing detectors with field-size invariant responses. The changing response in small fields is caused by perturbations of the electron fluence within the detector sensitive volume. For solid-state detectors, it has recently been suggested that these perturbations might be caused by the non-water-equivalent effective atomic numbers Z of detector materials, rather than by their non-water-like densities. Using the EGSnrc Monte Carlo code we have analyzed the response of a PTW 60017 diode detector in a 6 MV beam, calculating the correction factor from computed doses absorbed by water and by the detector sensitive volume in 0.5  ×  0.5 and 4  ×  4 cm2 fields. In addition to the ‘real’ detector, fully modelled according to the manufacturer’s blue-prints, we calculated doses and factors for a ‘Z  →  water’ detector variant in which mass stopping-powers and microscopic interaction coefficients were set to those of water while preserving real material densities, and for a ‘density  →  1’ variant in which densities were set to 1 g cm‑3, leaving mass stopping-powers and interaction coefficients at real levels. equalled 0.910  ±  0.005 (2 standard deviations) for the real detector, was insignificantly different at 0.912  ±  0.005 for the ‘Z  →  H2O’ variant, but equalled 1.012  ±  0.006 for the ‘density  →  1’ variant. For the 60017 diode in a 6 MV beam, then, was determined primarily by the detector’s density rather than its atomic composition. Further calculations showed this remained the case in a 15 MV beam. Interestingly, the sensitive volume electron fluence was perturbed more by detector atomic composition than by density; however, the density-dependent perturbation varied with field-size, whereas the Z-dependent perturbation was relatively constant, little affecting .

Shack-Hartmann Electron Densitometer (SHED): An Optical System for Diagnosing Free Electron Density in Laser-Produced Plasmas

DTIC Science & Technology

2016-11-01

a few nanoseconds. The challenge remains to diagnose plasmas via the free electron density in this short window of time and often in a small volume ...Free Electron Density in Laser-Produced Plasmas by Anthony R Valenzuela Approved for public release; distribution is...US Army Research Laboratory Shack-Hartmann Electron Densitometer (SHED): An Optical System for Diagnosing Free Electron Density in Laser

Electronic and optical response of Cr-doped MoSe2 and WSe2: Compton measurements and first-principles strategies

NASA Astrophysics Data System (ADS)

Kumar, Kishor; Heda, N. L.; Jani, A. R.; Ahuja, B. L.

2017-08-01

In this paper, we present energy bands, density of states and Mulliken's population (MP) data using the linear combination of atomic orbitals (LCAO) method. To compare the theoretical momentum densities, we have also employed 100 mCi 241Am Compton spectrometer to measure the Compton profiles of Cr0.5X0.5Se2 (X=Mo and W). The experimental Compton data have been used to check the performance of various exchange and correlation energies for the present mixed dichalcogenides within the LCAO scheme. It is seen that CPs based on the hybridization of Hartree-Fock and density functional theory give a better agreement with the experimental data than other schemes employed in the present investigations. All theoretical approximations show an indirect band gap between the Γ and K points of the Brillouin zone. Further, equal-valence-electron-density scaled experimental data predict a more ionic character in Cr0.5W0.5Se2 than in Cr0.5Mo0.5Se2, which is in tune with our MP data. Going beyond the computation of electronic properties using LCAO, we have also reported accurate electronic and optical properties using the modified Becke-Johnson (mBJ) potential within the full potential augmented plane wave (FP-LAPW) method. Optical properties computed using the FP-LAPW-mBJ method show the feasibility of using both the mixed dichalcogenides in photovoltaic devices.

Resolution-of-identity stochastic time-dependent configuration interaction for dissipative electron dynamics in strong fields

DOE Office of Scientific and Technical Information (OSTI.GOV)

Klinkusch, Stefan; Tremblay, Jean Christophe

In this contribution, we introduce a method for simulating dissipative, ultrafast many-electron dynamics in intense laser fields. The method is based on the norm-conserving stochastic unraveling of the dissipative Liouville-von Neumann equation in its Lindblad form. The N-electron wave functions sampling the density matrix are represented in the basis of singly excited configuration state functions. The interaction with an external laser field is treated variationally and the response of the electronic density is included to all orders in this basis. The coupling to an external environment is included via relaxation operators inducing transition between the configuration state functions. Single electronmore » ionization is represented by irreversible transition operators from the ionizing states to an auxiliary continuum state. The method finds its efficiency in the representation of the operators in the interaction picture, where the resolution-of-identity is used to reduce the size of the Hamiltonian eigenstate basis. The zeroth-order eigenstates can be obtained either at the configuration interaction singles level or from a time-dependent density functional theory reference calculation. The latter offers an alternative to explicitly time-dependent density functional theory which has the advantage of remaining strictly valid for strong field excitations while improving the description of the correlation as compared to configuration interaction singles. The method is tested on a well-characterized toy system, the excitation of the low-lying charge transfer state in LiCN.« less

Adequacy of damped dynamics to represent the electron-phonon interaction in solids

DOE PAGES

Caro, A.; Correa, A. A.; Tamm, A.; ...

2015-10-16

Time-dependent density functional theory and Ehrenfest dynamics are used to calculate the electronic excitations produced by a moving Ni ion in a Ni crystal in the case of energetic MeV range (electronic stopping power regime), as well as thermal energy meV range (electron-phonon interaction regime). Results at high energy compare well to experimental databases of stopping power, and at low energy the electron-phonon interaction strength determined in this way is very similar to the linear response calculation and experimental measurements. This approach to electron-phonon interaction as an electronic stopping process provides the basis for a unified framework to perform classicalmore » molecular dynamics of ion-solid interaction with ab initio type nonadiabatic terms in a wide range of energies.« less

Absolute Calibration of Image Plate for electrons at energy between 100 keV and 4 MeV

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chen, H; Back, N L; Eder, D C

2007-12-10

The authors measured the absolute response of image plate (Fuji BAS SR2040) for electrons at energies between 100 keV to 4 MeV using an electron spectrometer. The electron source was produced from a short pulse laser irradiated on the solid density targets. This paper presents the calibration results of image plate Photon Stimulated Luminescence PSL per electrons at this energy range. The Monte Carlo radiation transport code MCNPX results are also presented for three representative incident angles onto the image plates and corresponding electron energies depositions at these angles. These provide a complete set of tools that allows extraction ofmore » the absolute calibration to other spectrometer setting at this electron energy range.« less

Electron dynamics in high energy density plasma bunch generation driven by intense picosecond laser pulse

NASA Astrophysics Data System (ADS)

Li, M.; Yuan, T.; Xu, Y. X.; Luo, S. N.

2018-05-01

When an intense picosecond laser pulse is loaded upon a dense plasma, a high energy density plasma bunch, including electron bunch and ion bunch, can be generated in the target. We simulate this process through one-dimensional particle-in-cell simulation and find that the electron bunch generation is mainly due to a local high energy density electron sphere originated in the plasma skin layer. Once generated the sphere rapidly expands to compress the surrounding electrons and induce high density electron layer, coupled with that, hot electrons are efficiently triggered in the local sphere and traveling in the whole target. Under the compressions of light pressure, forward-running and backward-running hot electrons, a high energy density electron bunch generates. The bunch energy density is as high as TJ/m3 order of magnitude in our conditions, which is significant in laser driven dynamic high pressure generation and may find applications in high energy density physics.

Mysteries of LiF TLD response following high ionisation density irradiation: nanodosimetry and track structure theory, dose response and glow curve shapes.

PubMed

Horowitz, Y; Fuks, E; Datz, H; Oster, L; Livingstone, J; Rosenfeld, A

2011-06-01

Three outstanding effects of ionisation density on the thermoluminescence (TL) mechanisms giving rise to the glow peaks of LiF:Mg,Ti (TLD-100) are currently under investigation: (1) the dependence of the heavy charged particle (HCP) relative efficiency with increasing ionisation density and the effectiveness of its modelling by track structure theory (TST), (2) the behaviour of the TL efficiency, f(D), as a function of photon energy and dose. These studies are intended to promote the development of a firm theoretical basis for the evaluation of relative TL efficiencies to assist in their application in mixed radiation fields. And (3) the shape of composite peak 5 in the glow curve for various HCP types and energies and following high-dose electron irradiation, i.e. the ratio of the intensity of peak 5a to peak 5. Peak 5a is a low-temperature satellite of peak 5 arising from electron-hole capture in a spatially correlated trapping centre/luminescent centre (TC/LC) complex that has been suggested to possess a potential as a solid-state nanodosemeter due to the preferential electron/hole population of the TC/LC at high ionisation density. It is concluded that (1) the predictions of TST are very strongly dependent on the choice of photon energy used in the determination of f(D); (2) modified TST employing calculated values of f(D) at 2 keV is in agreement with 5-MeV alpha particle experimental results for composite peak 5 but underestimates the 1.5-MeV proton relative efficiencies. Both the proton and alpha particle relative TL efficiencies of the high-temperature TL (HTTL) peaks 7 and 8 are underestimated by an order of magnitude suggesting that the HTTL efficiencies are affected by other factors in addition to radial electron dose; (3) the dose-response supralinearity of peaks 7 and 8 change rapidly with photon energy: this behaviour is explained in the framework of the unified interaction model as due to a very strong dependence on photon energy of the relative intensity of localised recombination and (4) the increased width and decrease in T(max) of composite peak 5 as a function of ionisation density is due to the greater relative intensity of peak 5a (a low-temperature component of peak 5 arising from two-energy transfer events, which leads to localised recombination).

Mysteries of LiF TLD response following high ionisation density irradiation: nanodosimetry and track structure theory, dose response and glow curve shapes

PubMed Central

Horowitz, Y.; Fuks, E.; Datz, H.; Oster, L.; Livingstone, J.; Rosenfeld, A.

2011-01-01

Three outstanding effects of ionisation density on the thermoluminescence (TL) mechanisms giving rise to the glow peaks of LiF:Mg,Ti (TLD-100) are currently under investigation: (1) the dependence of the heavy charged particle (HCP) relative efficiency with increasing ionisation density and the effectiveness of its modelling by track structure theory (TST), (2) the behaviour of the TL efficiency, f(D), as a function of photon energy and dose. These studies are intended to promote the development of a firm theoretical basis for the evaluation of relative TL efficiencies to assist in their application in mixed radiation fields. And (3) the shape of composite peak 5 in the glow curve for various HCP types and energies and following high-dose electron irradiation, i.e. the ratio of the intensity of peak 5a to peak 5. Peak 5a is a low-temperature satellite of peak 5 arising from electron-hole capture in a spatially correlated trapping centre/luminescent centre (TC/LC) complex that has been suggested to possess a potential as a solid-state nanodosemeter due to the preferential electron/hole population of the TC/LC at high ionisation density. It is concluded that (1) the predictions of TST are very strongly dependent on the choice of photon energy used in the determination of f(D); (2) modified TST employing calculated values of f(D) at 2 keV is in agreement with 5-MeV alpha particle experimental results for composite peak 5 but underestimates the 1.5-MeV proton relative efficiencies. Both the proton and alpha particle relative TL efficiencies of the high-temperature TL (HTTL) peaks 7 and 8 are underestimated by an order of magnitude suggesting that the HTTL efficiencies are affected by other factors in addition to radial electron dose; (3) the dose–response supralinearity of peaks 7 and 8 change rapidly with photon energy: this behaviour is explained in the framework of the unified interaction model as due to a very strong dependence on photon energy of the relative intensity of localised recombination and (4) the increased width and decrease in Tmax of composite peak 5 as a function of ionisation density is due to the greater relative intensity of peak 5a (a low-temperature component of peak 5 arising from two-energy transfer events, which leads to localised recombination). PMID:21106636

Observation of self-regulating response in Li xM yMn 2-yO 4 (M=Mn, Ni): A study using density functional theory

NASA Astrophysics Data System (ADS)

Ragavendran, K.; Sherwood, Daniel; Emmanuel, Bosco

2009-02-01

Density functional theory is used to understand the response of the transition metal-oxygen octahedra in Li xMn 2O 4 and Li xNi 0.5Mn 1.5O 4 to lithium intercalation and de-intercalation. Electronic structure computations on these compounds for x=0, 0.5 and 1 indicate that the 3d DOS of Mn is almost unaffected to variations in x. On the other hand, the oxygen 2p-DOS and to a lesser extent Ni 3d DOS are found to be sensitive to perturbation. The observations are explained on the grounds of self-regulating response, characteristic of systems having localized d states that communicate with a covalent manifold.

Data-driven local-scale modeling of ionospheric responses to auroral forcing using incoherent scatter radar and ground-based imaging measurements

NASA Astrophysics Data System (ADS)

Grubbs, G. A., II; Zettergren, M. D.; Samara, M.; Michell, R.; Hampton, D. L.; Lynch, K. A.; Varney, R. H.; Reimer, A.; Burleigh, M.

2017-12-01

The aurora encapsulates a wide range of spatial and temporal scale sizes, particularly during active events such as those that exist during substorm expansion. Of interest to the present work are ionospheric responses to magnetospheric forcing at relatively small scales (0.5-20 km), including formation of structured auroral arc current systems, ion frictional heating, upflow, and density cavity formation among other processes. Even for carefully arranged experiments, it is often difficult to fully assess physical details (time evolution, causality, unobservable parameters) associated with these types of responses, thus highlighting the general need for high-resolution modeling efforts to support the observations. In this work, we develop and test a local-scale model to describe effects of precipitating electrons and electric fields on the ionospheric plasma responses using available remote sensing data (e.g. from ISRs and filtered cameras). Our model is based on a 3D multi-fluid/electrostatic ionospheric model, GEMINI (Zettergren et al., 2015), coupled a two-stream electron transport code which produces auroral intensities, impact ionization, and thermal electron heating GLobal airglOW (GLOW; Solomon, 2017). GEMINI-GLOW thus describes both thermal and suprathermal effects on the ionosphere and is driven by boundary conditions consisting of topside ionospheric field-aligned currents and suprathermal electrons. These boundary conditions are constrained using time and space-dependent electric field and precipitation estimates from recent sounding rocket campaigns, ISINGLASS (02 March 2017) and GREECE (03 March 2014), derived from the Poker Flat incoherent scatter radar (PFISR) drifts and filtered EMCCD cameras respectively. Results from these data-driven case studies are compared to plasma parameter responses (i.e. density and temperature) independently estimated by PFISR and from the sounding rockets. These studies are intended as a first step towards a local-scale assimilative modeling approach where data-derived information will be fed back into the model to update the system state.

Novel aspects of direct laser acceleration of relativistic electrons

NASA Astrophysics Data System (ADS)

Arefiev, Alexey

2015-11-01

Production of energetic electrons is a keystone aspect of ultraintense laser-plasma interactions that underpins a variety of topics and applications, including fast ignition inertial confinement fusion and compact particle and radiation sources. There is a wide range of electron acceleration regimes that depend on the duration of the laser pulse and the plasma density. This talk focuses on the regime in which the plasma is significantly underdense and the laser pulse duration is longer than the electron response time, so that, in contrast to the wakefield acceleration regime, the pulse creates a quasi-static channel in the electron density. Such a regime is of particular interest, since it can naturally arise in experiments with solid density targets where the pre-pulse of an ultraintense laser produces an extended sub-critical pre-plasma. This talk examines the impact of several key factors on electron acceleration by the laser pulse and the resulting electron energy gain. A detailed consideration is given to the role played by: (1) the static longitudinal electric field, (2) the static transverse electric field, (3) the electron injection into the laser pulse, (4) the electromagnetic dispersion, and (5) the static longitudinal magnetic field. It is shown that all of these factors lead, under conditions outlined in the talk, to a considerable electron energy gain that greatly exceeds the ponderomotive limit. The static fields do not directly transfer substantial energy to electrons. Instead, they alter the longitudinal dephasing between the electrons and the laser pulse, which then allows the electrons to gain extra energy from the pulse. The talk will also outline a time-resolution criterion that must be satisfied in order to correctly reproduce these effects in particle-in-cell simulations. Supported by AFOSR Contract No. FA9550-14-1-0045, National Nuclear Security Administration Contract No. DE-FC52-08NA28512, and US Department of Energy Contract No. DE-FG02-04ER54742.

Non-monotonic behavior of electron temperature in argon inductively coupled plasma and its analysis via novel electron mean energy equation

NASA Astrophysics Data System (ADS)

Zhao, Shu-Xia

2018-03-01

In this work, the behavior of electron temperature against the power in argon inductively coupled plasma is investigated by a fluid model. The model properly reproduces the non-monotonic variation of temperature with power observed in experiments. By means of a novel electron mean energy equation proposed for the first time in this article, this electron temperature behavior is interpreted. In the overall considered power range, the skin effect of radio frequency electric field results in localized deposited power density, responsible for an increase of electron temperature with power by means of one parameter defined as power density divided by electron density. At low powers, the rate fraction of multistep and Penning ionizations of metastables that consume electron energy two times significantly increases with power, which dominates over the skin effect and consequently leads to the decrease of temperature with power. In the middle power regime, a transition region of temperature is given by the competition between the ionizing effect of metastables and the skin effect of electric field. The power location where the temperature alters its trend moves to the low power end as increasing the pressure due to the lack of metastables. The non-monotonic curve of temperature is asymmetric at the short chamber due to the weak role of skin effect in increasing the temperature and tends symmetric when axially prolonging the chamber. Still, the validity of the fluid model in this prediction is estimated and the role of neutral gas heating is guessed. This finding is helpful for people understanding the different trends of temperature with power in the literature.

Chemical Selectivity and Sensitivity of a 16-Channel Electronic Nose for Trace Vapour Detection

PubMed Central

Strle, Drago; Trifkovič, Mario; Van Miden, Marion; Kvasić, Ivan; Zupanič, Erik; Muševič, Igor

2017-01-01

Good chemical selectivity of sensors for detecting vapour traces of targeted molecules is vital to reliable detection systems for explosives and other harmful materials. We present the design, construction and measurements of the electronic response of a 16 channel electronic nose based on 16 differential microcapacitors, which were surface-functionalized by different silanes. The e-nose detects less than 1 molecule of TNT out of 10+12 N2 molecules in a carrier gas in 1 s. Differently silanized sensors give different responses to different molecules. Electronic responses are presented for TNT, RDX, DNT, H2S, HCN, FeS, NH3, propane, methanol, acetone, ethanol, methane, toluene and water. We consider the number density of these molecules and find that silane surfaces show extreme affinity for attracting molecules of TNT, DNT and RDX. The probability to bind these molecules and form a surface-adsorbate is typically 10+7 times larger than the probability to bind water molecules, for example. We present a matrix of responses of differently functionalized microcapacitors and we propose that chemical selectivity of multichannel e-nose could be enhanced by using artificial intelligence deep learning methods. PMID:29292764

The topology of the Coulomb potential density. A comparison with the electron density, the virial energy density, and the Ehrenfest force density.

PubMed

Ferreira, Lizé-Mari; Eaby, Alan; Dillen, Jan

2017-12-15

The topology of the Coulomb potential density has been studied within the context of the theory of Atoms in Molecules and has been compared with the topologies of the electron density, the virial energy density and the Ehrenfest force density. The Coulomb potential density is found to be mainly structurally homeomorphic with the electron density. The Coulomb potential density reproduces the non-nuclear attractor which is observed experimentally in the molecular graph of the electron density of a Mg dimer, thus, for the first time ever providing an alternative and energetic foundation for the existence of this critical point. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

Intermetallic Precipitation in Low-Density Steel

NASA Astrophysics Data System (ADS)

Chatterjee, S.; Chatterjee, A.; Chakrabarti, D.

2018-06-01

Low-density steels (LDS) represent a relatively new class of material that contains a large concentration of aluminum. In the present work, we studied the effect of copper addition to these steels. Microanalysis and electron diffraction study were used to demonstrate that on the contrary to the theoretical expectation, copper formed a variety of intermetallic, instead of metallic, precipitates on reaction with aluminum. The precipitation led to a significant age-hardening response that imparted a special characteristic to this material, which had never been reported previously.

Local control theory using trajectory surface hopping and linear-response time-dependent density functional theory.

PubMed

Curchod, Basile F E; Penfold, Thomas J; Rothlisberger, Ursula; Tavernelli, Ivano

2013-01-01

The implementation of local control theory using nonadiabatic molecular dynamics within the framework of linear-response time-dependent density functional theory is discussed. The method is applied to study the photoexcitation of lithium fluoride, for which we demonstrate that this approach can efficiently generate a pulse, on-the-fly, able to control the population transfer between two selected electronic states. Analysis of the computed control pulse yields insights into the photophysics of the process identifying the relevant frequencies associated to the curvature of the initial and final state potential energy curves and their energy differences. The limitations inherent to the use of the trajectory surface hopping approach are also discussed.

On the importance of excited state dynamic response electron correlation in polarizable embedding methods.

PubMed

Eriksen, Janus J; Sauer, Stephan P A; Mikkelsen, Kurt V; Jensen, Hans J Aa; Kongsted, Jacob

2012-09-30

We investigate the effect of including a dynamic reaction field at the lowest possible ab inito wave function level of theory, namely the Hartree-Fock (HF) self-consistent field level within the polarizable embedding (PE) formalism. We formulate HF based PE within the linear response theory picture leading to the PE-random-phase approximation (PE-RPA) and bridge the expressions to a second-order polarization propagator approximation (SOPPA) frame such that dynamic reaction field contributions are included at the RPA level in addition to the static response described at the SOPPA level but with HF induced dipole moments. We conduct calculations on para-nitro-aniline and para-nitro-phenolate using said model in addition to dynamic PE-RPA and PE-CAM-B3LYP. We compare the results to recently published PE-CCSD data and demonstrate how the cost effective SOPPA-based model successfully recovers a great portion of the inherent PE-RPA error when the observable is the solvatochromic shift. We furthermore demonstrate that whenever the change in density resulting from the ground state-excited state electronic transition in the solute is not associated with a significant change in the electric field, dynamic response contributions formulated at the HF level of theory manage to capture the majority of the system response originating from derivative densities. Copyright © 2012 Wiley Periodicals, Inc.

Electronic structure and static dipole polarizability of C60@C240

NASA Astrophysics Data System (ADS)

Zope, Rajendra R.

2008-04-01

The electronic structure of C60@C240 and its first-order response to a static electric field is studied by an all-electron density functional theory calculation using large polarized Gaussian basis sets. Our results show that the outer C240 shell almost completely shields the inner C60 as inferred from the practically identical values of dipole polarizability of the C60@C240 onion (449 Å3) and that of the isolated C240 fullerene (441 Å3). The C60@C240 is thus a near-perfect Faraday cage.

Nonlinear dynamics of electromagnetic turbulence in a nonuniform magnetized plasma

NASA Astrophysics Data System (ADS)

Shukla, P. K.; Mirza, Arshad M.; Faria, R. T.

1998-03-01

By using the hydrodynamic electron response with fixed (kinetic) ions along with Poisson's equation as well as Ampère's law, a system of nonlinear equations for low-frequency (in comparison with the electron gyrofrequency) long-(short-) wavelength electromagnetic waves in a nonuniform resistive magnetoplasma has been derived. The plasma contains equilibrium density gradient and sheared equilibrium plasma flows. In the linear limit, local dispersion relations are obtained and analyzed. It is found that sheared equilibrium flows can cause instability of Alfvén-like electromagnetic waves even in the absence of a density gradient. Furthermore, it is shown that possible stationary solutions of the nonlinear equations without dissipation can be represented in the form of various types of vortices. On the other hand, the temporal behavior of our nonlinear dissipative systems without the equilibrium density inhomogeneity can be described by the generalized Lorenz equations which admit chaotic trajectories. The density inhomogeneity may lead to even qualitative changes in the chaotic dynamics. The results of our investigation should be useful in understanding the linear and nonlinear properties of nonthermal electromagnetic waves in space and laboratory plasmas.

Method for removing atomic-model bias in macromolecular crystallography

DOEpatents

Terwilliger, Thomas C [Santa Fe, NM

2006-08-01

Structure factor bias in an electron density map for an unknown crystallographic structure is minimized by using information in a first electron density map to elicit expected structure factor information. Observed structure factor amplitudes are combined with a starting set of crystallographic phases to form a first set of structure factors. A first electron density map is then derived and features of the first electron density map are identified to obtain expected distributions of electron density. Crystallographic phase probability distributions are established for possible crystallographic phases of reflection k, and the process is repeated as k is indexed through all of the plurality of reflections. An updated electron density map is derived from the crystallographic phase probability distributions for each one of the reflections. The entire process is then iterated to obtain a final set of crystallographic phases with minimum bias from known electron density maps.

Device and method for electron beam heating of a high density plasma

DOEpatents

Thode, Lester E.

1981-01-01

A device and method for relativistic electron beam heating of a high density plasma in a small localized region. A relativistic electron beam generator produces a high voltage electron beam which propagates along a vacuum drift tube and is modulated to initiate electron bunching within the beam. The beam is then directed through a low density gas chamber which provides isolation between the vacuum modulator and the relativistic electron beam target. The relativistic beam is then applied to a high density target plasma which typically comprises DT, DD, hydrogen boron or similar thermonuclear gas at a density of 10.sup.17 to 10.sup.20 electrons per cubic centimeter. The target plasma is ionized prior to application of the electron beam by means of a laser or other preionization source. Utilizing a relativistic electron beam with an individual particle energy exceeding 3 MeV, classical scattering by relativistic electrons passing through isolation foils is negligible. As a result, relativistic streaming instabilities are initiated within the high density target plasma causing the relativistic electron beam to efficiently deposit its energy into a small localized region within the high density plasma target.

Handling Density Conversion in TPS.

PubMed

Isobe, Tomonori; Mori, Yutaro; Takei, Hideyuki; Sato, Eisuke; Tadano, Kiichi; Kobayashi, Daisuke; Tomita, Tetsuya; Sakae, Takeji

2016-01-01

Conversion from CT value to density is essential to a radiation treatment planning system. Generally CT value is converted to the electron density in photon therapy. In the energy range of therapeutic photon, interactions between photons and materials are dominated with Compton scattering which the cross-section depends on the electron density. The dose distribution is obtained by calculating TERMA and kernel using electron density where TERMA is the energy transferred from primary photons and kernel is a volume considering spread electrons. Recently, a new method was introduced which uses the physical density. This method is expected to be faster and more accurate than that using the electron density. As for particle therapy, dose can be calculated with CT-to-stopping power conversion since the stopping power depends on the electron density. CT-to-stopping power conversion table is also called as CT-to-water-equivalent range and is an essential concept for the particle therapy.

Four-Component Damped Density Functional Response Theory Study of UV/Vis Absorption Spectra and Phosphorescence Parameters of Group 12 Metal-Substituted Porphyrins.

PubMed

Fransson, Thomas; Saue, Trond; Norman, Patrick

2016-05-10

The influences of group 12 (Zn, Cd, Hg) metal-substitution on the valence spectra and phosphorescence parameters of porphyrins (P) have been investigated in a relativistic setting. In order to obtain valence spectra, this study reports the first application of the damped linear response function, or complex polarization propagator, in the four-component density functional theory framework [as formulated in Villaume et al. J. Chem. Phys. 2010 , 133 , 064105 ]. It is shown that the steep increase in the density of states as due to the inclusion of spin-orbit coupling yields only minor changes in overall computational costs involved with the solution of the set of linear response equations. Comparing single-frequency to multifrequency spectral calculations, it is noted that the number of iterations in the iterative linear equation solver per frequency grid-point decreases monotonously from 30 to 0.74 as the number of frequency points goes from one to 19. The main heavy-atom effect on the UV/vis-absorption spectra is indirect and attributed to the change of point group symmetry due to metal-substitution, and it is noted that substitutions using heavier atoms yield small red-shifts of the intense Soret-band. Concerning phosphorescence parameters, the adoption of a four-component relativistic setting enables the calculation of such properties at a linear order of response theory, and any higher-order response functions do not need to be considered-a real, conventional, form of linear response theory has been used for the calculation of these parameters. For the substituted porphyrins, electronic coupling between the lowest triplet states is strong and results in theoretical estimates of lifetimes that are sensitive to the wave function and electron density parametrization. With this in mind, we report our best estimates of the phosphorescence lifetimes to be 460, 13.8, 11.2, and 0.00155 s for H2P, ZnP, CdP, and HgP, respectively, with the corresponding transition energies being equal to 1.46, 1.50, 1.38, and 0.89 eV.

X-Ray Sum Frequency Diffraction for Direct Imaging of Ultrafast Electron Dynamics

NASA Astrophysics Data System (ADS)

Rouxel, Jérémy R.; Kowalewski, Markus; Bennett, Kochise; Mukamel, Shaul

2018-06-01

X-ray diffraction from molecules in the ground state produces an image of their charge density, and time-resolved x-ray diffraction can thus monitor the motion of the nuclei. However, the density change of excited valence electrons upon optical excitation can barely be monitored with regular diffraction techniques due to the overwhelming background contribution of the core electrons. We present a nonlinear x-ray technique made possible by novel free electron laser sources, which provides a spatial electron density image of valence electron excitations. The technique, sum frequency generation carried out with a visible pump and a broadband x-ray diffraction pulse, yields snapshots of the transition charge densities, which represent the electron density variations upon optical excitation. The technique is illustrated by ab initio simulations of transition charge density imaging for the optically induced electronic dynamics in a donor or acceptor substituted stilbene.

Anomalous evolution of Ar metastable density with electron density in high density Ar discharge

DOE Office of Scientific and Technical Information (OSTI.GOV)

Park, Min; Chang, Hong-Young; You, Shin-Jae

2011-10-15

Recently, an anomalous evolution of argon metastable density with plasma discharge power (electron density) was reported [A. M. Daltrini, S. A. Moshkalev, T. J. Morgan, R. B. Piejak, and W. G. Graham, Appl. Phys. Lett. 92, 061504 (2008)]. Although the importance of the metastable atom and its density has been reported in a lot of literature, however, a basic physics behind the anomalous evolution of metastable density has not been clearly understood yet. In this study, we investigated a simple global model to elucidate the underlying physics of the anomalous evolution of argon metastable density with the electron density. Onmore » the basis of the proposed simple model, we reproduced the anomalous evolution of the metastable density and disclosed the detailed physics for the anomalous result. Drastic changes of dominant mechanisms for the population and depopulation processes of Ar metastable atoms with electron density, which take place even in relatively low electron density regime, is the clue to understand the result.« less

MAVEN observations of dayside peak electron densities in the ionosphere of Mars

NASA Astrophysics Data System (ADS)

Vogt, Marissa F.; Withers, Paul; Fallows, Kathryn; Andersson, Laila; Girazian, Zachary; Mahaffy, Paul R.; Benna, Mehdi; Elrod, Meredith K.; Connerney, John E. P.; Espley, Jared R.; Eparvier, Frank G.; Jakosky, Bruce M.

2017-01-01

The peak electron density in the dayside Martian ionosphere is a valuable diagnostic of the state of the ionosphere. Its dependence on factors like the solar zenith angle, ionizing solar irradiance, neutral scale height, and electron temperature has been well studied. The Mars Atmosphere and Volatile EvolutioN spacecraft's September 2015 "deep dip" orbits, in which the orbital periapsis was lowered to 125 km, provided the first opportunity since Viking to sample in situ a complete dayside electron density profile including the main peak. Here we present peak electron density measurements from 37 deep dip orbits and describe conditions at the altitude of the main peak, including the electron temperature and composition of the ionosphere and neutral atmosphere. We find that the dependence of the peak electron density and the altitude of the main peak on solar zenith angle are well described by analytical photochemical theory. Additionally, we find that the electron temperatures at the main peak display a dependence on solar zenith angle that is consistent with the observed variability in the peak electron density. Several peak density measurements were made in regions of large crustal magnetic field, but there is no clear evidence that the crustal magnetic field strength influences the peak electron density, peak altitude, or electron temperature. Finally, we find that the fractional abundance of O2+ and CO2+ at the peak altitude is variable but that the two species together consistently represent 95% of the total ion density.

X-ray spectroscopy of warm and hot electron components in the CAPRICE source plasma at EIS testbench at GSI

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mascali, D., E-mail: davidmascali@lns.infn.it; Celona, L.; Castro, G.

2014-02-15

An experimental campaign aiming to detect X radiation emitted by the plasma of the CAPRICE source – operating at GSI, Darmstadt – has been carried out. Two different detectors (a SDD – Silicon Drift Detector and a HpGe – hyper-pure Germanium detector) have been used to characterize the warm (2–30 keV) and hot (30–500 keV) electrons in the plasma, collecting the emission intensity and the energy spectra for different pumping wave frequencies and then correlating them with the CSD of the extracted beam measured by means of a bending magnet. A plasma emissivity model has been used to extract themore » plasma density along the cone of sight of the SDD and HpGe detectors, which have been placed beyond specific collimators developed on purpose. Results show that the tuning of the pumping frequency considerably modifies the plasma density especially in the warm electron population domain, which is the component responsible for ionization processes: a strong variation of the plasma density near axis region has been detected. Potential correlations with the charge state distribution in the plasma are explored.« less

Analysis of the Relationship Between the Solar X-Ray Radiation Intensity and the D-Region Electron Density Using Satellite and Ground-Based Radio Data

NASA Astrophysics Data System (ADS)

Nina, Aleksandra; Čadež, Vladimir M.; Bajčetić, Jovan; Mitrović, Srdjan T.; Popović, Luka Č.

2018-04-01

Increases in the X-ray radiation that is emitted during a solar X-ray flare induce significant changes in the ionospheric D region. Because of the numerous complex processes in the ionosphere and the characteristics of the radiation and plasma, the causal-consequential relationship between the X-ray radiation and ionospheric parameters is not easily determined. In addition, modeling the ionospheric D-region plasma parameters is very difficult because of the lack of data for numerous time- and space-dependent physical quantities. In this article we first give a qualitative analysis of the relationship between the electron density and the recorded solar X-ray intensity. After this, we analyze the differences in the relationships between the D-region response and various X-ray radiation properties. The quantitative study is performed for data observed on 5 May 2010 in the time period between 11:40 UT - 12:40 UT when the GOES 14 satellite detected a considerable X-ray intensity increase. Modeling the electron density is based on characteristics of the 23.4 kHz signal emitted in Germany and recorded by the receiver in Serbia.

Correlation between Na/K ratio and electron densities in blood samples of breast cancer patients.

PubMed

Topdağı, Ömer; Toker, Ozan; Bakırdere, Sezgin; Bursalıoğlu, Ertuğrul Osman; Öz, Ersoy; Eyecioğlu, Önder; Demir, Mustafa; İçelli, Orhan

2018-05-31

The main purpose of this study was to investigate the relationship between the electron densities and Na/K ratio which has important role in breast cancer disease. Determinations of sodium and potassium concentrations in blood samples performed with inductive coupled plasma-atomic emission spectrometry. Electron density values of blood samples were determined via ZXCOM. Statistical analyses were performed for electron densities and Na/K ratio including Kolmogorov-Smirnov normality tests, Spearman's rank correlation test and Mann-Whitney U test. It was found that the electron densities significantly differ between control and breast cancer groups. In addition, statistically significant positive correlation was found between the electron density and Na/K ratios in breast cancer group.

Vacancy defects in electron-irradiated ZnO studied by Doppler broadening of annihilation radiation

NASA Astrophysics Data System (ADS)

Chen, Z. Q.; Betsuyaku, K.; Kawasuso, A.

2008-03-01

Vacancy defects in ZnO induced by electron irradiation were characterized by the Doppler broadening of annihilation radiation measurements together with the local density approximation calculations. Zinc vacancies (VZn) are responsible for positron trapping in the as-irradiated state. These are annealed out below 200°C . The further annealing at 400°C results in the formation of secondary defects attributed to the complexes composed of zinc vacancies and zinc antisites (VZn-ZnO) .

Probing the electronic and defect structure of perovskite superconductors

NASA Astrophysics Data System (ADS)

Fluss, M. J.; Wachs, A. L.; Turchi, P. E. A.; Howell, R. H.; Jean, Y. C.; Kyle, J.; Nakanishi, H.; Chu, C. W.; Meng, R. L.; Hor, H. P.

1988-02-01

Positrons, either localized or delocalized, in the perovskite superconductors are sensitive to changes in electron density accompanying the normal-to-superconducting transition. We have been using this probe in our laboratory to study the nature of this new phenomena. Our work to date, which is briefly reviewed here, has consisted of a series of lifetime studies on La(sub 1.85)Sr(sub 0.15)CuO4 and YBa2Cu3O(sub 7-d) superconducting samples, the determination of the positron wave function in the perfect crystal, and a direct measurement of the electron momentum density in single crystal La2CuO4. Several important observations have resulted from this early work: the similar response of the positron annihilation lifetime to superconductivity in both La(sub 1.85)Sr(sub 0.15)CuO4 and YBa2Cu3O7, and a quantitative description of the electronic structure for La(sub 1.85)Sr(sub 0.15)CuO4 in terms of a linear combination of atomic orbital-molecular orbital (LCAO-MO) model.

Device and method for electron beam heating of a high density plasma

DOEpatents

Thode, L.E.

A device and method for relativistic electron beam heating of a high density plasma in a small localized region are described. A relativistic electron beam generator produces a high voltage electron beam which propagates along a vacuum drift tube and is modulated to initiate electron bunching within the beam. The beam is then directed through a low density gas chamber which provides isolation between the vacuum modulator and the relativistic electron beam target. The relativistic beam is then applied to a high density target plasma which typically comprises DT, DD, hydrogen boron or similar thermonuclear gas at a density of 10/sup 17/ to 10/sup 20/.

Electronic and elastic mode locking in charge density wave conductors

NASA Astrophysics Data System (ADS)

Zettl, A.

1986-12-01

Mode locking phenomena are investigated in the charge density wave (CDW) materials NbSe 3 and TaS 3. The joint application of ac and dc electric fields results in free running and mode locked solutions for the CDW drift velocity, with associated ac-induced dynamic coherence lengths ξ D(ac) on the order of several hundred microns. The electronic response couples directly to the elastic properties of the crystal, with corresponding free running and mode locked solutions for the velocity of sound. Phase slip center-induced discontinuities in the CDW phase velocity lead to mode locked solutions with period doubling routes to chaos, and noisy precursor effects at bifurcation points. These results are discussed in terms of simple models of CDW domain synchronization, and internal CDW dynamics.

On the subsystem formulation of linear-response time-dependent DFT.

PubMed

Pavanello, Michele

2013-05-28

A new and thorough derivation of linear-response subsystem time-dependent density functional theory (TD-DFT) is presented and analyzed in detail. Two equivalent derivations are presented and naturally yield self-consistent subsystem TD-DFT equations. One reduces to the subsystem TD-DFT formalism of Neugebauer [J. Chem. Phys. 126, 134116 (2007)]. The other yields Dyson type equations involving three types of subsystem response functions: coupled, uncoupled, and Kohn-Sham. The Dyson type equations for subsystem TD-DFT are derived here for the first time. The response function formalism reveals previously hidden qualities and complications of subsystem TD-DFT compared with the regular TD-DFT of the supersystem. For example, analysis of the pole structure of the subsystem response functions shows that each function contains information about the electronic spectrum of the entire supersystem. In addition, comparison of the subsystem and supersystem response functions shows that, while the correlated response is subsystem additive, the Kohn-Sham response is not. Comparison with the non-subjective partition DFT theory shows that this non-additivity is largely an artifact introduced by the subjective nature of the density partitioning in subsystem DFT.

Distribution of E/N and N/e/ in a cross-flow electric discharge laser. [electric field to neutral gas density and electron number density

NASA Technical Reports Server (NTRS)

Dunning, J. W., Jr.; Lancashire, R. B.; Manista, E. J.

1976-01-01

Measurements have been conducted of the effect of the convection of ions and electrons on the discharge characteristics in a large scale laser. The results are presented for one particular distribution of ballast resistance. Values of electric field, current density, input power density, ratio of electric field to neutral gas density (E/N), and electron number density were calculated on the basis of measurements of the discharge properties. In a number of graphs, the E/N ratio, current density, power density, and electron density are plotted as a function of row number (downstream position) with total discharge current and gas velocity as parameters. From the dependence of the current distribution on the total current, it appears that the electron production in the first two rows significantly affects the current flowing in the succeeding rows.

Feasibility study of electron transfer quantum well infrared photodetectors for spectral tuning in the long-wave infrared band

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jolley, Greg; Dehdashti Akhavan, Nima; Umana-Membreno, Gilberto

An electron transfer quantum well infrared photodetector (QWIP) consisting of repeating units of two coupled quantum wells (QWs) is capable of exhibiting a two color voltage dependent spectral response. However, significant electron transfer between the coupled QWs is required for spectral tuning, which may require the application of relatively high electric fields. Also, the band structure of coupled quantum wells is more complicated in comparison to a regular quantum well and, therefore, it is not always obvious if an electron transfer QWIP can be designed such that it meets specific performance characteristics. This paper presents a feasibility study of themore » electron transfer QWIP and its suitability for spectral tuning. Self consistent calculations have been performed of the bandstructure and the electric field that results from electron population within the quantum wells, from which the optical characteristics have been obtained. The band structure, spectral response, and the resonant final state energy locations have been compared with standard QWIPs. It is shown that spectral tuning in the long-wave infrared band can be achieved over a wide wavelength range of several microns while maintaining a relatively narrow spectral response FWHM. However, the total absorption strength is more limited in comparison to a standard QWIP, since the higher QW doping densities require much higher electric fields for electron transfer.« less

Optimization of constrained density functional theory

NASA Astrophysics Data System (ADS)

O'Regan, David D.; Teobaldi, Gilberto

2016-07-01

Constrained density functional theory (cDFT) is a versatile electronic structure method that enables ground-state calculations to be performed subject to physical constraints. It thereby broadens their applicability and utility. Automated Lagrange multiplier optimization is necessary for multiple constraints to be applied efficiently in cDFT, for it to be used in tandem with geometry optimization, or with molecular dynamics. In order to facilitate this, we comprehensively develop the connection between cDFT energy derivatives and response functions, providing a rigorous assessment of the uniqueness and character of cDFT stationary points while accounting for electronic interactions and screening. In particular, we provide a nonperturbative proof that stable stationary points of linear density constraints occur only at energy maxima with respect to their Lagrange multipliers. We show that multiple solutions, hysteresis, and energy discontinuities may occur in cDFT. Expressions are derived, in terms of convenient by-products of cDFT optimization, for quantities such as the dielectric function and a condition number quantifying ill definition in multiple constraint cDFT.

Transition properties from the Hermitian formulation of the coupled cluster polarization propagator

NASA Astrophysics Data System (ADS)

Tucholska, Aleksandra M.; Modrzejewski, Marcin; Moszynski, Robert

2014-09-01

Theory of one-electron transition density matrices has been formulated within the time-independent coupled cluster method for the polarization propagator [R. Moszynski, P. S. Żuchowski, and B. Jeziorski, Coll. Czech. Chem. Commun. 70, 1109 (2005)]. Working expressions have been obtained and implemented with the coupled cluster method limited to single, double, and linear triple excitations (CC3). Selected dipole and quadrupole transition probabilities of the alkali earth atoms, computed with the new transition density matrices are compared to the experimental data. Good agreement between theory and experiment is found. The results obtained with the new approach are of the same quality as the results obtained with the linear response coupled cluster theory. The one-electron density matrices for the ground state in the CC3 approximation have also been implemented. The dipole moments for a few representative diatomic molecules have been computed with several variants of the new approach, and the results are discussed to choose the approximation with the best balance between the accuracy and computational efficiency.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chen, Zhuoyu; Yuan, Hongtao; Xie, Yanwu

Carrier density and disorder are two crucial parameters that control the properties of correlated two-dimensional electron systems. Furthermore, in order to disentangle their individual contributions to quantum phenomena, independent tuning of these two parameters is required. By utilizing a hybrid liquid/solid electric dual-gate geometry acting on the conducting LaAlO 3/SrTiO 3 heterointerface, we obtain an additional degree of freedom to strongly modify the electron confinement profile and thus the strength of interfacial scattering, independent from the carrier density. A dual-gate controlled nonlinear Hall effect is a direct manifestation of this profile, which can be quantitatively understood by a Poisson–Schrödinger sub-bandmore » model. In particular, the large nonlinear dielectric response of SrTiO 3 enables a very wide range of tunable density and disorder, far beyond that for conventional semiconductors. This study provides a broad framework for understanding various reported phenomena at the LaAlO 3/SrTiO 3 interface.« less

An atomic orbital based real-time time-dependent density functional theory for computing electronic circular dichroism band spectra

DOE Office of Scientific and Technical Information (OSTI.GOV)

Goings, Joshua J.; Li, Xiaosong, E-mail: xsli@uw.edu

2016-06-21

One of the challenges of interpreting electronic circular dichroism (ECD) band spectra is that different states may have different rotatory strength signs, determined by their absolute configuration. If the states are closely spaced and opposite in sign, observed transitions may be washed out by nearby states, unlike absorption spectra where transitions are always positive additive. To accurately compute ECD bands, it is necessary to compute a large number of excited states, which may be prohibitively costly if one uses the linear-response time-dependent density functional theory (TDDFT) framework. Here we implement a real-time, atomic-orbital based TDDFT method for computing the entiremore » ECD spectrum simultaneously. The method is advantageous for large systems with a high density of states. In contrast to previous implementations based on real-space grids, the method is variational, independent of nuclear orientation, and does not rely on pseudopotential approximations, making it suitable for computation of chiroptical properties well into the X-ray regime.« less

Application of Chemical Doping and Architectural Design Principles To Fabricate Nanowire Co2Ni3ZnO8 Arrays for Aqueous Asymmetric Supercapacitors.

PubMed

Liu, Qi; Yang, Bin; Liu, Jingyuan; Yuan, Yi; Zhang, Hongsen; Liu, Lianhe; Wang, Jun; Li, Rumin

2016-08-10

Electrode materials derived from transition metal oxides have a serious problem of low electron transfer rate, which restricts their practical application. However, chemically doped graphene transforms the chemical bonding configuration to enhance electron transfer rate and, therefore, facilitates the successful fabrication of Co2Ni3ZnO8 nanowire arrays. In addition, the Co2Ni3ZnO8 electrode materials, considered as Ni and Zn ions doped into Co3O4, have a high electron transfer rate and electrochemical response capability, because the doping increases the degree of crystal defect and reaction of Co/Ni ions with the electrolyte. Hence, the Co2Ni3ZnO8 electrode exhibits a high rate property and excellent electrochemical cycle stability, as determined by electrochemical analysis of the relationship between specific capacitance, IR drop, Coulomb efficiency, and different current densities. From the results of a three-electrode system of electrochemical measurement, the Co2Ni3ZnO8 electrode demonstrates a specific capacitance of 1115 F g(-1) and retains 89.9% capacitance after 2000 cycles at a current density of 4 A g(-1). The energy density of the asymmetric supercapacitor (AC//Co2Ni3ZnO8) is 54.04 W h kg(-1) at the power density of 3200 W kg(-1).

Many-body Green’s function theory for electron-phonon interactions: The Kadanoff-Baym approach to spectral properties of the Holstein dimer

DOE Office of Scientific and Technical Information (OSTI.GOV)

Säkkinen, Niko; Peng, Yang; Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195 Berlin-Dahlem

2015-12-21

We present a Kadanoff-Baym formalism to study time-dependent phenomena for systems of interacting electrons and phonons in the framework of many-body perturbation theory. The formalism takes correctly into account effects of the initial preparation of an equilibrium state and allows for an explicit time-dependence of both the electronic and phononic degrees of freedom. The method is applied to investigate the charge neutral and non-neutral excitation spectra of a homogeneous, two-site, two-electron Holstein model. This is an extension of a previous study of the ground state properties in the Hartree (H), partially self-consistent Born (Gd) and fully self-consistent Born (GD) approximationsmore » published in Säkkinen et al. [J. Chem. Phys. 143, 234101 (2015)]. Here, the homogeneous ground state solution is shown to become unstable for a sufficiently strong interaction while a symmetry-broken ground state solution is shown to be stable in the Hartree approximation. Signatures of this instability are observed for the partially self-consistent Born approximation but are not found for the fully self-consistent Born approximation. By understanding the stability properties, we are able to study the linear response regime by calculating the density-density response function by time-propagation. This amounts to a solution of the Bethe-Salpeter equation with a sophisticated kernel. The results indicate that none of the approximations is able to describe the response function during or beyond the bipolaronic crossover for the parameters investigated. Overall, we provide an extensive discussion on when the approximations are valid and how they fail to describe the studied exact properties of the chosen model system.« less

Radiation source

DOEpatents

Thode, Lester E.

1981-01-01

A device and method for relativistic electron beam heating of a high-density plasma in a small localized region. A relativistic electron beam generator or accelerator produces a high-voltage electron beam which propagates along a vacuum drift tube and is modulated to initiate electron bunching within the beam. The beam is then directed through a low-density gas chamber which provides isolation between the vacuum modulator and the relativistic electron beam target. The relativistic beam is then applied to a high-density target plasma which typically comprises DT, DD, or similar thermonuclear gas at a density of 10.sup.17 to 10.sup.20 electrons per cubic centimeter. The target gas is ionized prior to application of the relativistic electron beam by means of a laser or other preionization source to form a plasma. Utilizing a relativistic electron beam with an individual particle energy exceeding 3 MeV, classical scattering by relativistic electrons passing through isolation foils is negligible. As a result, relativistic streaming instabilities are initiated within the high-density target plasma causing the relativistic electron beam to efficiently deposit its energy into a small localized region of the high-density plasma target.

Direct comparison of Viking 2.3-GHz signal phase fluctuation and columnar electron density between 2 and 160 solar radii

NASA Technical Reports Server (NTRS)

Berman, A. L.; Wackley, J. A.; Hietzke, W. H.

1982-01-01

The relationship between solar wind induced signal phase fluctuation and solar wind columnar electron density has been the subject of intensive analysis during the last two decades. In this article, a sizeable volume of 2.3-GHz signal phase fluctuation and columnar electron density measurements separately and concurrently inferred from Viking spacecraft signals are compared as a function of solar geometry. These data demonstrate that signal phase fluctuation and columnar electron density are proportional over a very wide span of solar elongation angle. A radially dependent electron density model which provides a good fit to the columnar electron density measurements and, when appropriately scaled, to the signal phase fluctuation measurements, is given. This model is also in good agreement with K-coronameter observations at 2 solar radii (2r0), with pulsar time delay measurements at 10r0, and with spacecraft in situ electron density measurements at 1 AU.

Electron-Hole Condensation in Semiconductors: Electrons and holes condense into freely moving liquid metallic droplets, a plasma phase with novel properties.

PubMed

Jeffries, C D

1975-09-19

In Ge and Si, and also in Ge-Si alloys (74), there is extensive evidence for the stable binding of electrons and holes into a cold plasma of constant density, which undergoes a phase separation. Liquid metallic drops 1 to 300 microm in size are formed, with lifetimes ranging from 0.1 to 600 microsec. For Ge a surprising amount is known: the phase diagram, the surface energy, the work function, the decay kinetics. Much less is known for Si. There is good agreement between theoretical and experimental values of the liquid density, the critical density, the critical temperature, and the binding energy. The stability of the liquid phase is strikingly dependent on band structure. The multivalley structure and mass anisotropy of Si, Ge, and Ge-Si, together with their indirect band gap, are no doubt responsible for the observed stability in these crystals. In the similar semiconductor gallium phosphide, drops have not yet been observed, most likely because the high impurity content traps the excitons. In gallium arsenide the existence of drops is controversial (75). Undoubtedly drops will be found to exist in other semiconductors, perhaps at even higher temperatures. This is an exciting field for the experimentalist; new phenomena are being rapidly discovered, usually before they are predicted. For the theorist, the electron-hole drop is of high intrinsic interest. It represents the first example of a quantum liquid of constant density in a periodic crystal lattice. A number of challenging experimental and theoretical problems remain.

Electron (charge) density studies of cellulose models

USDA-ARS?s Scientific Manuscript database

Introductory material first describes electron density approaches and demonstrates visualization of electron lone pairs and bonding as concentrations of electron density. Then it focuses on the application of Bader’s Quantum Theory of Atoms-in-Molecules (AIM) to cellulose models. The purpose of the ...

Shannon entropies and Fisher information of K-shell electrons of neutral atoms

NASA Astrophysics Data System (ADS)

Sekh, Golam Ali; Saha, Aparna; Talukdar, Benoy

2018-02-01

We represent the two K-shell electrons of neutral atoms by Hylleraas-type wave function which fulfils the exact behavior at the electron-electron and electron-nucleus coalescence points and, derive a simple method to construct expressions for single-particle position- and momentum-space charge densities, ρ (r) and γ (p) respectively. We make use of the results for ρ (r) and γ (p) to critically examine the effect of correlation on bare (uncorrelated) values of Shannon information entropies (S) and of Fisher information (F) for the K-shell electrons of atoms from helium to neon. Due to inter-electronic repulsion the values of the uncorrelated Shannon position-space entropies are augmented while those of the momentum-space entropies are reduced. The corresponding Fisher information are found to exhibit opposite behavior in respect of this. Attempts are made to provide some plausible explanation for the observed response of S and F to electronic correlation.

Electron densities in the ionosphere of Mars: A comparison of MARSIS and radio occultation measurements

NASA Astrophysics Data System (ADS)

Vogt, Marissa F.; Withers, Paul; Fallows, Kathryn; Flynn, Casey L.; Andrews, David J.; Duru, Firdevs; Morgan, David D.

2016-10-01

Radio occultation electron densities measurements from the Mariner 9 and Viking spacecraft, which orbited Mars in the 1970s, have recently become available in a digital format. These data are highly complementary to the radio occultation electron density profiles from Mars Global Surveyor, which were restricted in solar zenith angle and altitude. We have compiled data from the Mariner 9, Viking, and Mars Global Surveyor radio occultation experiments for comparison to electron density measurements made by Mars Advanced Radar for Subsurface and Ionosphere Sounding (MARSIS), the topside radar sounder on Mars Express, and MARSIS-based empirical density models. We find that the electron densities measured by radio occultation are in generally good agreement with the MARSIS data and model, especially near the altitude of the peak electron density but that the MARSIS data and model display a larger plasma scale height than the radio occultation profiles at altitudes between the peak density and 200 km. Consequently, the MARSIS-measured and model electron densities are consistently larger than radio occultation densities at altitudes 200-300 km. Finally, we have analyzed transitions in the topside ionosphere, at the boundary between the photochemically controlled and transport-controlled regions, and identified the average transition altitude, or altitude at which a change in scale height occurs. The average transition altitude is 200 km in the Mariner 9 and Viking radio occultation profiles and in profiles of the median MARSIS radar sounding electron densities.

On the nature of the variability in the Martian thermospheric mass density: Results from the Mars Global Surveyor Electron Reflectometer

NASA Astrophysics Data System (ADS)

England, S.; Lillis, R. J.

2011-12-01

Knowledge of Mars' thermospheric mass density (~120--200 km altitude) is important for understanding the current state and evolution of the Martian atmosphere and for spacecraft such as the upcoming MAVEN mission that will fly through this region every orbit. Global-scale atmospheric models have been shown thus far to do an inconsistent job of matching mass density observations at these altitudes, especially on the nightside. Thus there is a clear need for a data-driven estimate of the mass density in this region. Given the wide range of conditions and locations over which these must be defined, the dataset of thermospheric mass densities derived from energy and angular distributions of super-thermal electrons measured by the MAG/ER experiment on Mars Global Surveyor, spanning 4 full Martian years, is an extremely valuable resource that can be used to enhance our prediction of these densities beyond what is given by such global-scale models. Here we present an empirical model of the thermospheric density structure based on the MAG/ER dataset. Using this new model, we assess the global-scale response of the thermosphere to dust storms in the lower atmosphere and show that this varies with latitude. Further, we examine the short- and longer-term variability of the thermospheric density and show that it exhibits a complex behavior with latitude and season that is indicative of both atmospheric conditions at lower altitudes and possible lower atmosphere wave sources.

The electrons and ion characteristics of Saturn's plasma disk inside the Enceladus orbit

NASA Astrophysics Data System (ADS)

Morooka, Michiko; Wahlund, Jan-Erik; Ye, Sheng-Yi; Kurth, William; Persoon, Ann; Holmberg, Mika

2017-04-01

Cassini observations revealed that Saturn's icy moon Enceladus and surrounding E ring are the significant plasma source of the magnetosphere. However, the observations sometimes show the electron density enhancement even inside the Enceladus orbiting distance, 4RS. Further plasma contribution from the inner rings, the G and the F rings and main A ring are the natural candidate as an additional plasma source. The Cassini/RPWS Langmuir Probe (LP) measurement provides the characteristics of the electrons and ions independently in a cold dense plasma. The observations near the center of the E ring showed that the ion density being larger than the electron density, indicating that there is additional particle as a negative charge carrier. Those are the small nm and μm sized dust grains that are negatively charged by the electron attachments. The faint F and G rings, located at R=2RS and 3RS, consist of small grains and similar electron/ion density discrepancies can be expected. We will show different types of the LP observations when Cassini traveled the equator region of the plasma disk down to 3RS. One with the electron density increasing inside 4RS, and another with the electron density decreasing inside 4RS. During the orbit 016 (2005 doy-284/285), the electron density continued to increase toward the planet. On the other hand, the ion currents, the LP measured currents from the negative bias voltage, turn to decreasing inside 4RS, implying the density decrease of the ions. By comparing the observed LP ion current characteristics and the modeled values using the obtained electron density, we found that the characteristic ion mass can be several times larger than the water ions (AMU=18) that we expected in this region. During the orbit 015 (2005 doy-266/267), on the other hand, the LP observed sharp electron density drop near 3RS. The dust signals from the RPWS antenna showed the density enhancement of the μm sized grains coincide the electron density drop and we have estimated that the characteristic ion mass can exceed AMU=100. Throughout the whole Cassini observation near the equator inside 4RS, we didn't find the case with the ion densities larger than the electron densities as were found near the E ring and the Enceladus plume. We suggest that Saturn's plasmadisk inside the Enceladus orbit is dynamic in ion characteristics where the water molecules coagulate and grow into a small icy dust grains. In the presentation we discuss the relationship between the electron/ion density and the density of the nm and μm sized grains.

Non-radiative decay paths in rhodamines: new theoretical insights.

PubMed

Savarese, Marika; Raucci, Umberto; Adamo, Carlo; Netti, Paolo A; Ciofini, Ilaria; Rega, Nadia

2014-10-14

We individuate a photoinduced electron transfer (PeT) as a quenching mechanism affecting rhodamine B photophysics in solvent. The PeT involves an electron transfer from the carboxylate group to the xanthene ring of rhodamine B. This is finely modulated by the subtle balance of coulombic and non-classical interactions between the carboxyphenyl and xanthene rings, also mediated by the solvent. We propose the use of an electronic density based index, the so called DCT index, as a new tool to assess and quantify the nature of the excited states involved in non-radiative decays near the region of their intersection. In the present case, this analysis allows us to gain insight on the interconversion process from the bright state to the dark state responsible for the quenching of rhodamine B fluorescence. Our findings encourage the use of density based indices to study the processes affecting excited state reactions that are characterized by a drastic change in the excitation nature, in order to rationalize the photophysical behavior of complex molecular systems.

Improper magnetic ferroelectricity of nearly pure electronic nature in helicoidal spiral CaMn7O12

NASA Astrophysics Data System (ADS)

Lim, Jin Soo; Saldana-Greco, Diomedes; Rappe, Andrew M.

2018-01-01

Helicoidal magnetic order breaks inversion symmetry in quadruple perovskite CaMn7O12 , generating one of the largest spin-induced ferroelectric polarizations measured to date. Here, the microscopic origin of the polarization, including exchange interactions, coupling to the spin helicity, and charge density redistribution, is explored via first-principles calculations. The B -site Mn4 + (Mn3) spin adopts a noncentrosymmetric configuration, stabilized not only by spin-orbit coupling (SOC), but also by the fully anisotropic Hubbard J parameter in the absence of SOC, to break inversion symmetry and generate polarization. Berry phase computed polarization (Pelec=2169 μ C /m2 ) exhibits nearly pure electronic behavior, with negligible Mn displacements (≈0.7 m Å ). Orbital-resolved density of states shows that p -d orbital mixing is microscopically driven by nonrelativistic exchange striction within the commensurate ionic structure. Persistent electronic polarization induced by helical spin order in the nearly inversion-symmetric ionic crystal lattice suggests opportunities for ultrafast magnetoelectric response.

Simulating pump-probe photoelectron and absorption spectroscopy on the attosecond timescale with time-dependent density functional theory.

PubMed

De Giovannini, Umberto; Brunetto, Gustavo; Castro, Alberto; Walkenhorst, Jessica; Rubio, Angel

2013-05-10

Molecular absorption and photoelectron spectra can be efficiently predicted with real-time time-dependent density functional theory. We show herein how these techniques can be easily extended to study time-resolved pump-probe experiments, in which a system response (absorption or electron emission) to a probe pulse is measured in an excited state. This simulation tool helps with the interpretation of fast-evolving attosecond time-resolved spectroscopic experiments, in which electronic motion must be followed at its natural timescale. We show how the extra degrees of freedom (pump-pulse duration, intensity, frequency, and time delay), which are absent in a conventional steady-state experiment, provide additional information about electronic structure and dynamics that improve characterization of a system. As an extension of this approach, time-dependent 2D spectroscopy can also be simulated, in principle, for large-scale structures and extended systems. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Electron density profile measurements at a self-focusing ion beam with high current density and low energy extracted through concave electrodes.

PubMed

Fujiwara, Y; Hirano, Y; Kiyama, S; Nakamiya, A; Koguchi, H; Sakakita, H

2014-02-01

The self-focusing phenomenon has been observed in a high current density and low energy ion beam. In order to study the mechanism of this phenomenon, a special designed double probe to measure the electron density and temperature is installed into the chamber where the high current density ion beam is injected. Electron density profile is successfully measured without the influence of the ion beam components. Estimated electron temperature and density are ∼0.9 eV and ∼8 × 10(8) cm(-3) at the center of ion beam cross section, respectively. It was found that a large amount of electrons are spontaneously accumulated in the ion beam line in the case of self-forcing state.

A density functional theory study of the correlation between analyte basicity, ZnPc adsorption strength, and sensor response.

PubMed

Tran, N L; Bohrer, F I; Trogler, W C; Kummel, A C

2009-05-28

Density functional theory (DFT) simulations were used to determine the binding strength of 12 electron-donating analytes to the zinc metal center of a zinc phthalocyanine molecule (ZnPc monomer). The analyte binding strengths were compared to the analytes' enthalpies of complex formation with boron trifluoride (BF(3)), which is a direct measure of their electron donating ability or Lewis basicity. With the exception of the most basic analyte investigated, the ZnPc binding energies were found to correlate linearly with analyte basicities. Based on natural population analysis calculations, analyte complexation to the Zn metal of the ZnPc monomer resulted in limited charge transfer from the analyte to the ZnPc molecule, which increased with analyte-ZnPc binding energy. The experimental analyte sensitivities from chemiresistor ZnPc sensor data were proportional to an exponential of the binding energies from DFT calculations consistent with sensitivity being proportional to analyte coverage and binding strength. The good correlation observed suggests DFT is a reliable method for the prediction of chemiresistor metallophthalocyanine binding strengths and response sensitivities.

Device and method for relativistic electron beam heating of a high-density plasma to drive fast liners

DOEpatents

Thode, Lester E.

1981-01-01

A device and method for relativistic electron beam heating of a high-density plasma in a small localized region. A relativistic electron beam generator or accelerator produces a high-voltage electron beam which propagates along a vacuum drift tube and is modulated to initiate electron bunching within the beam. The beam is then directed through a low-density gas chamber which provides isolation between the vacuum modulator and the relativistic electron beam target. The relativistic beam is then applied to a high-density target plasma which typically comprises DT, DD, hydrogen boron or similar thermonuclear gas at a density of 10.sup.17 to 10.sup.20 electrons per cubic centimeter. The target gas is ionized prior to application of the electron beam by means of a laser or other preionization source to form a plasma. Utilizing a relativistic electron beam with an individual particle energy exceeding 3 MeV, classical scattering by relativistic electrons passing through isolation foils is negligible. As a result, relativistic streaming instabilities are initiated within the high-density target plasma causing the relativistic electron beam to efficiently deposit its energy and momentum into a small localized region of the high-density plasma target. Fast liners disposed in the high-density target plasma are explosively or ablatively driven to implosion by a heated annular plasma surrounding the fast liner which is generated by an annular relativistic electron beam. An azimuthal magnetic field produced by axial current flow in the annular plasma, causes the energy in the heated annular plasma to converge on the fast liner.

IV INTERNATIONAL CONFERENCE ON ATOM AND MOLECULAR PULSED LASERS (AMPL'99): Critical electron density in a self-contained copper vapour laser in the restricted pulse repetition rate

NASA Astrophysics Data System (ADS)

Yakovlenko, Sergei I.

2000-06-01

One of the mechanisms of the inversion breaking in copper vapour lasers caused by a high prepulse electron density is considered. Inversion breaking occurs at a critical electron density Ne cr. If the prepulse electron density exceeds Ne cr, the electron temperature Te cr cannot reach, during a plasma heating pulse, the temperature of ~2eV required for lasing. A simple estimate of Ne cr is made.

Ab-initio study of electronic, magnetic and thermoelectric behaviors of LiV2O4 and LiCr2O4 using modified Becke-Johson (mBJ) potential

NASA Astrophysics Data System (ADS)

Ali, Saima; Rashid, Muhammad; Hassan, M.; Noor, N. A.; Mahmood, Q.; Laref, A.; Haq, Bakhtiar Ul

2018-05-01

Owing to the large energy storage capacity and higher working voltage, the spinel oxides LiV2O4 and LiCr2O4, have remained under intense research attention for utilization as electrode materials in lithium-ion batteries. In this study, we explore the half-metallic nature and thermoelectric response in both LiV2O4 and LiCr2O4 spinel oxides using ab-initio density functional theory (DFT) based computations. The ground-state energies of these compounds have been studied at the optimized structural parameters in the ferromagnetic phase. In order to obtain a correct picture of the electronic structure and magnetic properties, the modified Becke-Johnson (mBJ) potential is applied to compute the electronic structures. The half-metallic behavior is confirmed by the spin-polarized electronic band structures and density of state plots. The magnetic nature is elucidated by computing the John-Teller energy, direct and indirect exchange and crystal field splitting energies. Our computations indicate strong hybridization decreasing the V/Cr site magnetic moments and increasing magnetic momenta at the nonmagnetic atomic sites. We also present the computed parameters significant for expressing the thermoelectric response, which are electrical conductivity, thermal conductivity, See-beck coefficient and power factor. The computed properties are of immense interest owing to the potential spintronics and Li-ion battery applications of the studied spinel materials.

Vertical and Lateral Electron Content in the Martian Ionosphere

NASA Astrophysics Data System (ADS)

Paetzold, M. P.; Peter, K.; Bird, M. K.; Häusler, B.; Tellmann, S.

2016-12-01

The radio-science experiment MaRS (Mars Express Radio Science) on the Mars Express spacecraft sounds the neutral atmosphere and ionosphere of Mars since 2004. Approximately 800 vertical profiles of the ionospheric electron density have been acquired until today. The vertical electron content (TEC) is easily computed from the vertical electron density profile by integrating along the altitude. The TEC is typically a fraction of a TEC unit (1E16 m^-2) and depends on the solar zenith angle. The magnitude of the TEC is however fully dominated by the electron density contained in the main layer M2. The contributions by the M1 layer below M2 or the topside is marginal. MaRS is using two radio frequencies for the sounding of the ionosphere. The directly observed differential Doppler from the two received frequencies is a measure of the lateral electron content that means along the ray path and perpendicular to the vertical electron density profile. Combining both the vertical electron density profile, the vertical TEC and the directly observed lateral TEC describes the lateral electron density distribution in the ionosphere.

Investigation of mid-latitude electron density enhancement using total electron content measurements and FORMOSAT-3/COSMIC electron density profiles

NASA Astrophysics Data System (ADS)

Rajesh, P. K.; Nanan, Balan; Liu, Jann-Yenq; Lin, Charles C. H.; Chang, S. Y.; Chen, Chia-Hung

This study investigates the mid-latitude electron density enhancement (MEDE) using global ionospheric map (GIM) total electron content (TEC) measurements and FORMOSAT-3/COSMIC (F3/C) electron density profiles. Diurnal, seasonal, latitudinal, and solar activity variations in the occurrence and strength of MEDE are examined using global GIM TEC data in the years 2002 and 2009. The results show that MEDE occurrence is pronounced during 2200-0400 LT, the feature also appears during day. The strength of MEDE maximizes around 0400 LT, and is very weak during daytime. The occurrence and strength show significant longitude dependence, and vary with season and solar activity. Concurrent F3/C electron density profiles also reveal enhancement of the peak electron density and total electron content. Further studies are carried out by examining the role of neutral wind in re-organizing the plasma using SAMI2 and HWM93 models. The results indicate that meridional neutral wind could cause the plasma to converge over mid-latitudes, and thus support in maintaining the enhancement.

The first principle study of Ni{sub 2}ScGa and Ni{sub 2}TiGa

DOE Office of Scientific and Technical Information (OSTI.GOV)

Özduran, Mustafa; Turgut, Kemal; Arikan, Nihat

2014-10-06

We computed the electronic structure, elastic moduli, vibrational properties, and Ni{sub 2}TiGa and Ni{sub 2}ScGa alloys in the cubic L2{sub 1} structure. The obtained equilibrium lattice constants of these alloys are in good agreement with available data. In cubic systems, there are three independent elastic constants, namely C{sub 11}, C{sub 12} and C{sub 44}. We calculated elastic constants in L2{sub 1} structure for Ni{sub 2}TiGa and Ni{sub 2}ScGa using the energy-strain method. The electronic band structure, total and partial density of states for these alloys were investigated within density functional theory using the plane-wave pseudopotential method implemented in Quantum-Espresso programmore » package. From band structure, total and projected density of states, we observed metallic characters of these compounds. The electronic calculation indicate that the predominant contributions of the density of states at Fermi level come from the Ni 3d states and Sc 3d states for Ni{sub 2}TiGa, Ni 3d states and Sc 3d states for Ni{sub 2}ScGa. The computed density of states at Fermi energy are 2.22 states/eV Cell for Ni{sub 2}TiGa, 0.76 states/eV Cell for Ni{sub 2}ScGa. The vibrational properties were obtained using a linear response in the framework at the density functional perturbation theory. For the alloys, the results show that the L2{sub 1} phase is unstable since the phonon calculations have imagine modes.« less

Quasi-One-Dimensional Particle-in-Cell Simulation of Magnetic Nozzles

NASA Technical Reports Server (NTRS)

Ebersohn, Frans H.; Sheehan, J. P.; Gallimore, Alec D.; Shebalin, John V.

2015-01-01

A method for the quasi-one-dimensional simulation of magnetic nozzles is presented and simulations of a magnetic nozzle are performed. The effects of the density variation due to plasma expansion and the magnetic field forces on ion acceleration are investigated. Magnetic field forces acting on the electrons are found to be responsible for the formation of potential structures which accelerate ions. The effects of the plasma density variation alone are found to only weakly affect ion acceleration. Strongly diverging magnetic fields drive more rapid potential drops.

Analysis of Total Electron Content and Electron Density Profile during Different Geomagnetic Storms

NASA Astrophysics Data System (ADS)

Chapagain, N. P.; Rana, B.; Adhikari, B.

2017-12-01

Total Electron content (TEC) and electron density are the key parameters in the mitigation of ionospheric effects on radio communication system. Detail study of the TEC and electron density variations has been carried out during geomagnetic storms, with longitude and latitude, for four different locations: (13˚N -17˚N, 88˚E -98˚E), (30˚N-50˚N, 120˚W -95˚W), (29˚S-26˚S, 167˚W-163˚W,) and (60˚S-45˚S, 120˚W-105˚W) using the Gravity Recovery and Climate Experiment (GRACE) satellite observations. In order to find the geomagnetic activity, the solar wind parameters such as north-south component of inter planetary magnetic field (Bz), plasma drift velocity (Vsw), flow pressure (nPa), AE, Dst and Kp indices were obtained from Operating Mission as Nodes on the Internet (OMNI) web system. The data for geomagnetic indices have been correlated with the TEC and electron density for four different events of geomagnetic storms on 6 April 2008, 27 March 2008, 4 September 2008, and 11 October 2008. The result illustrates that the observed TEC and electron density profile significantly vary with longitudes and latitudes. This study illustrates that the values of TEC and the vertical electron density profile are influenced by the solar wind parameters associated with solar activities. The peak values of electron density and TEC increase as the geomagnetic storms become stronger. Similarly, the electron density profile varies with altitudes, which peaks around the altitude range of about 250- 350 km, depending on the strength of geomagnetic storms. The results clearly show that the peak electron density shifted to higher altitude (from about 250 km to 350 km) as the geomagnetic disturbances becomes stronger.

Profiles of Ionospheric Storm-enhanced Density during the 17 March 2015 Great Storm

NASA Astrophysics Data System (ADS)

Liu, J.; Wang, W.; Burns, A. G.; Yue, X.; Zhang, S.; Zhang, Y.

2015-12-01

Ionospheric F2 region peak densities (NmF2) are expected to show a positive phase correlation with total electron content (TEC), and electron density is expected to have an anti-correlation with electron temperature near the ionospheric F2 peak. However, we show that, during the 17 March 2015 great storm, TEC and F2 region electron density peak height (hmF2) over Millstone Hill increased, but the F2 region electron density peak (NmF2) decreased significantly during the storm-enhanced density (SED) phase of the storm compared with the quiet-time ionosphere. This SED occurred where there was a negative ionospheric storm near the F2 peak and below it. The weak ionosphere below the F2 peak resulted in much reduced downward heat conduction for the electrons, trapping the heat in the topside. This, in turn, increased the topside scale height, so that, even though electron densities at the F2 peak were depleted, TEC increased in the SED. The depletion in NmF2 was probably caused by an increase in the density of the molecular neutrals, resulting in enhanced recombination. In addition, the storm-time topside ionospheric electron density profile was much closer to diffusive equilibrium than non-storm time profile because of less daytime plasma flow from the ionosphere to the plasmasphere.

Atomic and electronic structure of exfoliated black phosphorus

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wu, Ryan J.; Topsakal, Mehmet; Jeong, Jong Seok

2015-11-15

Black phosphorus, a layered two-dimensional crystal with tunable electronic properties and high hole mobility, is quickly emerging as a promising candidate for future electronic and photonic devices. Although theoretical studies using ab initio calculations have tried to predict its atomic and electronic structure, uncertainty in its fundamental properties due to a lack of clear experimental evidence continues to stymie our full understanding and application of this novel material. In this work, aberration-corrected scanning transmission electron microscopy and ab initio calculations are used to study the crystal structure of few-layer black phosphorus. Directly interpretable annular dark-field images provide a three-dimensional atomic-resolutionmore » view of this layered material in which its stacking order and all three lattice parameters can be unambiguously identified. In addition, electron energy-loss spectroscopy (EELS) is used to measure the conduction band density of states of black phosphorus, which agrees well with the results of density functional theory calculations performed for the experimentally determined crystal. Furthermore, experimental EELS measurements of interband transitions and surface plasmon excitations are also consistent with simulated results. Finally, the effects of oxidation on both the atomic and electronic structure of black phosphorus are analyzed to explain observed device degradation. The transformation of black phosphorus into amorphous PO{sub 3} or H{sub 3}PO{sub 3} during oxidation may ultimately be responsible for the degradation of devices exposed to atmosphere over time.« less

SU-G-JeP2-02: A Unifying Multi-Atlas Approach to Electron Density Mapping Using Multi-Parametric MRI for Radiation Treatment Planning

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ren, S; Tianjin University, Tianjin; Hara, W

Purpose: MRI has a number of advantages over CT as a primary modality for radiation treatment planning (RTP). However, one key bottleneck problem still remains, which is the lack of electron density information in MRI. In the work, a reliable method to map electron density is developed by leveraging the differential contrast of multi-parametric MRI. Methods: We propose a probabilistic Bayesian approach for electron density mapping based on T1 and T2-weighted MRI, using multiple patients as atlases. For each voxel, we compute two conditional probabilities: (1) electron density given its image intensity on T1 and T2-weighted MR images, and (2)more » electron density given its geometric location in a reference anatomy. The two sources of information (image intensity and spatial location) are combined into a unifying posterior probability density function using the Bayesian formalism. The mean value of the posterior probability density function provides the estimated electron density. Results: We evaluated the method on 10 head and neck patients and performed leave-one-out cross validation (9 patients as atlases and remaining 1 as test). The proposed method significantly reduced the errors in electron density estimation, with a mean absolute HU error of 138, compared with 193 for the T1-weighted intensity approach and 261 without density correction. For bone detection (HU>200), the proposed method had an accuracy of 84% and a sensitivity of 73% at specificity of 90% (AUC = 87%). In comparison, the AUC for bone detection is 73% and 50% using the intensity approach and without density correction, respectively. Conclusion: The proposed unifying method provides accurate electron density estimation and bone detection based on multi-parametric MRI of the head with highly heterogeneous anatomy. This could allow for accurate dose calculation and reference image generation for patient setup in MRI-based radiation treatment planning.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Finzel, Kati, E-mail: kati.finzel@liu.se

The local conditions for the Pauli potential that are necessary in order to yield self-consistent electron densities from orbital-free calculations are investigated for approximations that are expressed with the help of a local position variable. It is shown that those local conditions also apply when the Pauli potential is given in terms of the electron density. An explicit formula for the Ne atom is given, preserving the local conditions during the iterative procedure. The resulting orbital-free electron density exhibits proper shell structure behavior and is in close agreement with the Kohn-Sham electron density. This study demonstrates that it is possiblemore » to obtain self-consistent orbital-free electron densities with proper atomic shell structure from simple one-point approximations for the Pauli potential at local density level.« less

Relationship between the Geotail spacecraft potential and the magnetospheric electron number density including the distant tail regions

NASA Astrophysics Data System (ADS)

Ishisaka, K.; Okada, T.; Tsuruda, K.; Hayakawa, H.; Mukai, T.; Matsumoto, H.

2001-04-01

The spacecraft potential has been used to derive the electron number density surrounding the spacecraft in the magnetosphere and solar wind. We have investigated the correlation between the spacecraft potential of the Geotail spacecraft and the electron number density derived from the plasma waves in the solar wind and almost all the regions of the magnetosphere, except for the high-density plasmasphere, and obtained an empirical formula to show their relation. The new formula is effective in the range of spacecraft potential from a few volts up to 90 V, corresponding to the electron number density from 0.001 to 50 cm-3. We compared the electron number density obtained by the empirical formula with the density obtained by the plasma wave and plasma particle measurements. On occasions the density determined by plasma wave measurements in the lobe region is different from that calculated by the empirical formula. Using the difference in the densities measured by two methods, we discuss whether or not the lower cutoff frequency of the plasma waves, such as continuum radiation, indicates the local electron density near the spacecraft. Then we applied the new relation to the spacecraft potential measured by the Geotail spacecraft during the period from October 1993 to December 1995, and obtained the electron spatial distribution in the solar wind and magnetosphere, including the distant tail region. Higher electron number density is clearly observed on the dawnside than on the duskside of the magnetosphere in the distant tail beyond 100RE.

[Study on the distribution of plasma parameters in electrodeless lamp using emission spectrometry].

PubMed

Wang, Chang-Quan; Zhang, Gui-Xin; Wang, Xin-Xin; Shao, Ming-Song; Dong, Jin-Yang; Wang, Zan-Ji

2011-09-01

Electrodeless lamp in pear shape was ignited using inductively coupled discharge setup and Ar-Hg mixtures as working gas. The changes in electronic temperature and density with axial and radial positions at 5 s of igniting were studied by means of emission spectrometry. The changes in electronic temperature were obtained according to the Ar line intensity ratio of 425.9 nm/ 750.4 nm. And the variations in electronic density were analyzed using 750.4 nm line intensity. It was found that plasma electronic temperature and density is various at different axial or radial positions. The electronic temperatures first increase, then decrease, and then increase quickly, and finally decline. While the electronic density firstly increase quickly, the decrease, and then rise slowly and finally decline again with axial distance increasing. With radial distance increasing, electronic temperature increases to a stable area, then continues to rise, while electronic density decreases.

Higgs-mode radiance and charge-density-wave order in 2 H -NbSe2

NASA Astrophysics Data System (ADS)

Grasset, Romain; Cea, Tommaso; Gallais, Yann; Cazayous, Maximilien; Sacuto, Alain; Cario, Laurent; Benfatto, Lara; Méasson, Marie-Aude

2018-03-01

Despite being usually considered two competing phenomena, charge-density wave and superconductivity coexist in few systems, the most emblematic one being the transition-metal dichalcogenide 2 H -NbSe2 . This unusual condition is responsible for specific Raman signatures across the two phase transitions in this compound. While the appearance of a soft phonon mode is a well-established fingerprint of the charge-density-wave order, the nature of the sharp subgap mode emerging below the superconducting temperature is still under debate. In this work we use external pressure as a knob to unveil the delicate interplay between the two orders, and consequently the nature of the superconducting mode. Thanks to an advanced extreme-conditions Raman technique, we are able to follow the pressure evolution and the simultaneous collapse of the two intertwined charge-density-wave and superconducting modes. The comparison with microscopic calculations in a model system supports the Higgs-type nature of the superconducting mode and suggests that charge-density wave and superconductivity in 2 H -NbSe2 involve mutual electronic degrees of freedom. These findings fill the knowledge gap on the electronic mechanisms at play in transition-metal dichalcogenides, a crucial step to fully exploit their properties in few-layer systems optimized for device applications.

Relativistic Electron Response to the Combined Magnetospheric Impact of a Coronal Mass Ejection Overlapping with a High-Speed Stream: Van Allen Probes Observations

NASA Technical Reports Server (NTRS)

Kanekal, S. G.; Baker, D. N.; Henderson, M. G.; Li, W.; Fennell, J. F.; Zheng, Y.; Richardson, I. G.; Jones, A.; Ali, A. F.; Elkington, S. R.;

The Holographic Electron Density Theorem, de-quantization, re-quantization, and nuclear charge space extrapolations of the Universal Molecule Model

NASA Astrophysics Data System (ADS)

Mezey, Paul G.

2017-11-01

Two strongly related theorems on non-degenerate ground state electron densities serve as the basis of "Molecular Informatics". The Hohenberg-Kohn theorem is a statement on global molecular information, ensuring that the complete electron density contains the complete molecular information. However, the Holographic Electron Density Theorem states more: the local information present in each and every positive volume density fragment is already complete: the information in the fragment is equivalent to the complete molecular information. In other words, the complete molecular information provided by the Hohenberg-Kohn Theorem is already provided, in full, by any positive volume, otherwise arbitrarily small electron density fragment. In this contribution some of the consequences of the Holographic Electron Density Theorem are discussed within the framework of the "Nuclear Charge Space" and the Universal Molecule Model. In the Nuclear Charge Space" the nuclear charges are regarded as continuous variables, and in the more general Universal Molecule Model some other quantized parameteres are also allowed to become "de-quantized and then re-quantized, leading to interrelations among real molecules through abstract molecules. Here the specific role of the Holographic Electron Density Theorem is discussed within the above context.

A unified stochastic formulation of dissipative quantum dynamics. II. Beyond linear response of spin baths

NASA Astrophysics Data System (ADS)

Hsieh, Chang-Yu; Cao, Jianshu

2018-01-01

We use the "generalized hierarchical equation of motion" proposed in Paper I [C.-Y. Hsieh and J. Cao, J. Chem. Phys. 148, 014103 (2018)] to study decoherence in a system coupled to a spin bath. The present methodology allows a systematic incorporation of higher-order anharmonic effects of the bath in dynamical calculations. We investigate the leading order corrections to the linear response approximations for spin bath models. Two kinds of spin-based environments are considered: (1) a bath of spins discretized from a continuous spectral density and (2) a bath of localized nuclear or electron spins. The main difference resides with how the bath frequency and the system-bath coupling parameters are distributed in an environment. When discretized from a continuous spectral density, the system-bath coupling typically scales as ˜1 /√{NB } where NB is the number of bath spins. This scaling suppresses the non-Gaussian characteristics of the spin bath and justifies the linear response approximations in the thermodynamic limit. For the nuclear/electron spin bath models, system-bath couplings are directly deduced from spin-spin interactions and do not necessarily obey the 1 /√{NB } scaling. It is not always possible to justify the linear response approximations in this case. Furthermore, if the spin-spin Hamiltonian is highly symmetrical, there exist additional constraints that generate highly non-Markovian and persistent dynamics that is beyond the linear response treatments.

Analysis of rapid increase in the plasma density during the ramp-up phase in a radio frequency negative ion source by large-scale particle simulation

NASA Astrophysics Data System (ADS)

Yasumoto, M.; Ohta, M.; Kawamura, Y.; Hatayama, A.

2014-02-01

Numerical simulations become useful for the developing RF-ICP (Radio Frequency Inductively Coupled Plasma) negative ion sources. We are developing and parallelizing a two-dimensional three velocity electromagnetic Particle-In-Cell code. The result shows rapid increase in the electron density during the density ramp-up phase. A radial electric field due to the space charge is produced with increase in the electron density and the electron transport in the radial direction is suppressed. As a result, electrons stay for a long period in the region where the inductive electric field is strong, and this leads efficient electron acceleration and a rapid increasing of the electron density.

GW electronic Correlations in Quantum Transport : Renormalization and finite lifetime effects on real systems

NASA Astrophysics Data System (ADS)

Darancet, Pierre; Ferretti, Andrea; Mayou, Didier; Olevano, Valerio

2007-03-01

We present an ab initio approach to electronic transport in nanoscale systems which includes electronic correlations through the GW approximation. With respect to Landauer approaches based on density-functional theory (DFT), we introduce a physical quasiparticle electronic-structure into a non-equilibrium Green's function theory framework. We use an equilibrium non-selfconsistent G^0W^0 self-energy considering both full non-hermiticity and dynamical effects. The method is applied to a real system, a gold mono-atomic chain. With respect to DFT results, the conductance profile is modified and reduced by to the introduction of diffusion and loss-of-coherence effects. The linear response conductance characteristic appear to be in agreement with experimental results.

Gedanken densities and exact constraints in density functional theory.

PubMed

Perdew, John P; Ruzsinszky, Adrienn; Sun, Jianwei; Burke, Kieron

2014-05-14

Approximations to the exact density functional for the exchange-correlation energy of a many-electron ground state can be constructed by satisfying constraints that are universal, i.e., valid for all electron densities. Gedanken densities are designed for the purpose of this construction, but need not be realistic. The uniform electron gas is an old gedanken density. Here, we propose a spherical two-electron gedanken density in which the dimensionless density gradient can be an arbitrary positive constant wherever the density is non-zero. The Lieb-Oxford lower bound on the exchange energy can be satisfied within a generalized gradient approximation (GGA) by bounding its enhancement factor or simplest GGA exchange-energy density. This enhancement-factor bound is well known to be sufficient, but our gedanken density shows that it is also necessary. The conventional exact exchange-energy density satisfies no such local bound, but energy densities are not unique, and the simplest GGA exchange-energy density is not an approximation to it. We further derive a strongly and optimally tightened bound on the exchange enhancement factor of a two-electron density, which is satisfied by the local density approximation but is violated by all published GGA's or meta-GGA's. Finally, some consequences of the non-uniform density-scaling behavior for the asymptotics of the exchange enhancement factor of a GGA or meta-GGA are given.

The Litho-Density tool calibration

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ellis, D.; Flaum, C.; Marienbach, E.

1983-10-01

The Litho-Density tool (LDT) uses a gamma ray source and two NaI scintillator detectors for borehole measurement of electron density, p/SUB e/, and a quantity, P/SUB e/, which is related to the photoelectric cross section at 60 keV and therefore to the lithology of the formation. An active stabilization system controls the gains of the two detectors which permits selective gamma-ray detection. Spectral analysis is performed in the near detector (2 energy windows) and in the detector farther away from the source (3 energy windows). This paper describes the results of laboratory measurements undertaken to define the basic tool response.more » The tool is shown to provide reliable measurements of formation density and lithology under a variety of environmental conditions.« less

The pH-influenced PET processes between pyronine and different heterocycles.

PubMed

Yang, Ling; Niu, Jin-Yun; Sun, Ru; Xu, Yu-Jie; Ge, Jian-Feng

2017-10-11

The OFF-ON and ON-OFF type pH probes based on rosamine were designed by using the relative electron densities between pyronine and various linked heterocycles. Probe 1a with an indole-pyronine skeleton gave an OFF-ON pH response (pK a = 1.41) with decreasing pH, and the relative fluorescence intensity increased 15-fold, while probe 1b with an imidazole-pyronine skeleton did not give an ON-OFF response to different pH values. When pyronine was connected with a quinolinyl group, i.e., probes 1c-d, the red emission (around 575-800 nm) gave a monotonous ON-OFF pH response (pK a = 3.26 and 2.62, respectively) with decreasing pH. The relative fluorescence intensities decreased 263- and 46-fold, respectively. Changes in the electron donating abilities of the nitrogen containing heterocycles were used to explain variations in PET processes within the probes, and their pH-dependent PET mechanisms were verified using time-dependent density functional theory calculations. Confocal fluorescence imaging was also used to evaluate the potential biomedical application of probes 1a-d. Ultimately, probe 1d with an appropriate pK a value and good biocompatibility showed lysosome targeting ability.

SU-E-T-608: Perturbation Corrections for Alanine Dosimeters in Different Phantom Materials in High-Energy Photon Beams

DOE Office of Scientific and Technical Information (OSTI.GOV)

Voigts-Rhetz, P von; Czarnecki, D; Anton, M

Purpose: Alanine dosimeters are often used for in-vivo dosimetry purposes in radiation therapy. In a Monte Carlo study the influence of 20 different surrounding/phantom materials for alanine dosimeters was investigated. The investigations were performed in high-energy photon beams, covering the whole range from {sup 60}Co up to 25 MV-X. The aim of the study is the introduction of a perturbation correction k{sub env} for alanine dosimeters accounting for the environmental material. Methods: The influence of different surrounding materials on the response of alanine dosimeters was investigated with Monte Carlo simulations using the EGSnrc code. The photon source was adapted withmore » BEAMnrc to a {sup 60}Co unit and an Elekta (E{sub nom}=6, 10, 25 MV-X) linear accelerator. Different tissue-equivalent materials ranging from cortical bone to lung were investigated. In addition to available phantom materials, some material compositions were taken and scaled to different electron densities. The depth of the alanine detectors within the different phantom materials corresponds to 5 cm depth in water, i.e. the depth is scaled according to the electron density (n{sub e}/n{sub e,w}) of the corresponding phantom material. The dose was scored within the detector volume once for an alanine/paraffin mixture and once for a liquid water voxel. The relative response, the ratio of the absorbed dose to alanine to the absorbed dose to water, was calculated and compared to the corresponding ratio under reference conditions. Results: For each beam quality the relative response r and the correction factor for the environment kenv was calculated. k{sub env}=0.9991+0.0049 *((n{sub e}/n{sub e,w})−0.7659){sup 3} Conclusion: A perturbation correction factor k{sub env} accounting for the phantom environment has been introduced. The response of the alanine dosimeter can be considered independent of the surrounding material for relative electron densities (n{sub e}/n{sub e,w}) between 1 and 1.4. For denser materials such as bone or much less dense surroundings such as lung, a small correction would be appropriate.« less

Response of Ca2+-ATPase to clinorotaion of pea seedlings. O. M. Nedukha and E. L. Kordyum

NASA Astrophysics Data System (ADS)

Nedukha, Olena

2016-07-01

The present study was aimed to reveal of response of Ca2+-ATPase activity of cortex cells in distal elongation zone of Pisum sativum root to slow clinorotation. Pea seedlings were grown on a horizontal clinostat (2 rpm) and in the stationary control for 6 days. The electron-cytochemical method was used to examine the effects of imitated microgravity on the distribution of Ca2+-ATPase in outer layers of root cortex. The quantitative analysis of the density of cytochemical reaction products was measured using the Image J program. Electron microscopy showed the presence of electron-dense lead phosphate precipitated grains, the enzymatic activity reaction products on the plasma membrane, membranes of vesicular structures, endoplasmic reticulum (ER) and on organelles envelope in both of samples of the stationary control and clinorotated seedlings. We revealed the sensitivity of Ca2+-ATPase to clinorotation. The quantitative analysis of the area and density of enzymatic activity reaction products revealed that clinorotation led to the decrease of 3.4 times the density of reaction products on the plasma membrane and the increase of reaction products density on endomembranes and organelles membranes, in particular: in 2.2 times on mitochondria membranes; in 1.3 times - on membranes of ER; in 2.5 times - on tonoplast; by an order of magnitude greater - on contacting membranes of organelles with plasma membrane in comparison with such in cells of control samples. The data analysis can indicate an intensification of calcium pump on endomembranes, on envelopes of cytoplasmic organelles and nucleus. The obtained data suggest that the redistribution of Ca2+-ATPase activity in cells can be mediated by the activation of certain isoforms of enzyme or/and by an activation of Ca2+/H+ antiporter in plasma membrane that helps to maintain optimal calcium balance in plant cells under imitated microgravity.

Electron-phonon coupling and superconductivity in the (4/3)-monolayer of Pb on Si(111): Role of spin-orbit interaction

NASA Astrophysics Data System (ADS)

Sklyadneva, I. Yu.; Heid, R.; Bohnen, K.-P.; Echenique, P. M.; Chulkov, E. V.

2018-05-01

The effect of spin-orbit coupling on the electron-phonon interaction in a (4/3)-monolayer of Pb on Si(111) is investigated within the density-functional theory and linear-response approach in the mixed-basis pseudopotential representation. We show that the spin-orbit interaction produces a large weakening of the electron-phonon coupling strength, which appears to be strongly overestimated in the scalar relativistic calculations. The effect of spin-orbit interaction is largely determined by the induced modification of Pb electronic bands and a stiffening of the low-energy part of phonon spectrum, which favor a weakening of the electron-phonon coupling strength. The state-dependent strength of the electron-phonon interaction in occupied Pb electronic bands varies depending on binding energy rather than electronic momentum. It is markedly larger than the value averaged over electron momentum because substrate electronic bands make a small contribution to the phonon-mediated scattering and agrees well with the experimental data.

Auroral photometry from the atmosphere Explorer satellite

NASA Technical Reports Server (NTRS)

Rees, M. H.; Abreu, V. J.

1984-01-01

Attention is given to the ability of remote sensing from space to yield quantitative auroral and ionospheric parametrers, in view of the auroral measurements made during two passes of the Explorer C satellite over the Poker Flat Optical Observatory and the Chatanika Radar Facility. The emission rate of the N2(+) 4278 A band computed from intensity measurements of energetic auroral electrons has tracked the same spetral feature that was measured remotely from the satellite over two decades of intensity, providing a stringent test for the measurement of atmospheric scattering effects. It also verifies the absolute intensity with respect to ground-based photometric measurements. In situ satellite measurments of ion densities and ground based electron density profile radar measurements provide a consistent picture of the ionospheric response to auroral input, while also predicting the observed optical emission rate.

Switching behaviors of graphene-boron nitride nanotube heterojunctions

DOE PAGES

Parashar, Vyom; Durand, Corentin P.; Hao, Boyi; ...

2015-07-20

High electron mobility of graphene has enabled their application in high-frequency analogue devices but their gapless nature has hindered their use in digital switches. In contrast, the structural analogous, h-BN sheets and BN nanotubes (BNNTs) are wide band gap insulators. Here we show that the growth of electrically insulating BNNTs on graphene can enable the use of graphene as effective digital switches. These graphene-BNNT heterojunctions were characterized at room temperature by four-probe scanning tunneling microscopy (4-probe STM) under real-time monitoring of scanning electron microscopy (SEM). A switching ratio as high as 105 at a turn-on voltage as low as 0.5more » V were recorded. Simulation by density functional theory (DFT) suggests that mismatch of the density of states (DOS) is responsible for these novel switching behaviors.« less

A Static and Dynamic Investigation of Quantum Nonlinear Transport in Highly Dense and Mobile 2D Electron Systems

NASA Astrophysics Data System (ADS)

Dietrich, Scott

Heterostructures made of semiconductor materials may be one of most versatile environments for the study of the physics of electron transport in two dimensions. These systems are highly customizable and demonstrate a wide range of interesting physical phenomena. In response to both microwave radiation and DC excitations, strongly nonlinear transport that gives rise to non-equilibrium electron states has been reported and investigated. We have studied GaAs quantum wells with a high density of high mobility two-dimensional electrons placed in a quantizing magnetic field. This study presents the observation of several nonlinear transport mechanisms produced by the quantum nature of these materials. The quantum scattering rate, 1tau/q, is an important parameter in these systems, defining the width of the quantized energy levels. Traditional methods of extracting 1tau/q involve studying the amplitude of Shubnikov-de Haas oscillations. We analyze the quantum positive magnetoresistance due to the cyclotron motion of electrons in a magnetic field. This method gives 1tau/q and has the additional benefit of providing access to the strength of electron-electron interactions, which is not possible by conventional techniques. The temperature dependence of the quantum scattering rate is found to be proportional to the square of the temperature and is in very good agreement with theory that considers electron-electron interactions in 2D systems. In quantum wells with a small scattering rate - which corresponds to well-defined Landau levels - quantum oscillations of nonlinear resistance that are independent of magnetic field strength have been observed. These oscillations are periodic in applied bias current and are connected to quantum oscillations of resistance at zero bias: either Shubnikov-de Haas oscillations for single subband systems or magnetointersubband oscillations for two subband systems. The bias-induced oscillations can be explained by a spatial variation of electron density across the sample. The theoretical model predicts the period of these oscillations to depend on the total electron density, which has been confirmed by controlling the density through a voltage top-gate on the sample. The peculiar nonlinear mechanism of quantal heating has garned much attention recently. This bulk phenomenon is a quantum manifestation of Joule heating where an applied bias current causes selective flattening in the electron distribution function but conserves overall broadening. This produces a highly non-equilibrium distribution of electrons that drastically effects the transport properties of the system. Recent studies have proposed contributions from edge states and/or skipping orbitals. We have shown that these contributions are minimal by studying the transition to the zero differential conductance state and comparing results between Hall and Corbino geometries. This demonstrated quantal heating as the dominant nonlinear mechanism in these systems. To study the dynamics of quantal heating, we applied microwave radiation simultaneously from two sources at frequencies ƒ1 and ƒ2 and measured the response of the system at the difference frequency, ƒ=|ƒ 1-ƒ2|. This provides direct access to the rate of inelastic scattering processes, 1tau/in, that tend to bring the electron distribution back to thermal equilibrium. While conventional measurements of the temperature dependence indicate that 1tau/in is proportional to temperature, recent DC investigations and our new dynamic measurements show either T2 or T3 dependence in different magnetic fields. Our microwave experiment is the first direct access to the inelastic relaxation rate and confirms the non-linear temperature dependence.

Quantitative electron density characterization of soft tissue substitute plastic materials using grating-based x-ray phase-contrast imaging

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sarapata, A.; Chabior, M.; Zanette, I.

2014-10-15

Many scientific research areas rely on accurate electron density characterization of various materials. For instance in X-ray optics and radiation therapy, there is a need for a fast and reliable technique to quantitatively characterize samples for electron density. We present how a precise measurement of electron density can be performed using an X-ray phase-contrast grating interferometer in a radiographic mode of a homogenous sample in a controlled geometry. A batch of various plastic materials was characterized quantitatively and compared with calculated results. We found that the measured electron densities closely match theoretical values. The technique yields comparable results between amore » monochromatic and a polychromatic X-ray source. Measured electron densities can be further used to design dedicated X-ray phase contrast phantoms and the additional information on small angle scattering should be taken into account in order to exclude unsuitable materials.« less

Ion Densities in the Nightside Ionosphere of Mars: Effects of Electron Impact Ionization

NASA Astrophysics Data System (ADS)

Girazian, Z.; Mahaffy, P.; Lillis, R. J.; Benna, M.; Elrod, M.; Fowler, C. M.; Mitchell, D. L.

2017-11-01

We use observations from the Mars Atmosphere and Volatile EvolutioN (MAVEN) mission to show how superthermal electron fluxes and crustal magnetic fields affect ion densities in the nightside ionosphere of Mars. We find that due to electron impact ionization, high electron fluxes significantly increase the CO2+, O+, and O2+ densities below 200 km but only modestly increase the NO+ density. High electron fluxes also produce distinct peaks in the CO2+, O+, and O2+ altitude profiles. We also find that superthermal electron fluxes are smaller near strong crustal magnetic fields. Consequently, nightside ion densities are also smaller near strong crustal fields because they decay without being replenished by electron impact ionization. Furthermore, the NO+/O2+ ratio is enhanced near strong crustal fields because, in the absence of electron impact ionization, O2+ is converted into NO+ and not replenished. Our results show that electron impact ionization is a significant source of CO2+, O+, and O2+ in the nightside ionosphere of Mars.

Carrier Density at LaAlO3/SrTiO3 Interfaces: Evidence of Electronic Reconstruction.

NASA Astrophysics Data System (ADS)

Xi, Xiaoxing

The origin of the 2D electron gas at the LaAlO3/SrTiO3 interface has been a controversial subject ever since its discovery. A serious inconsistency with the most accepted mechanism, an electronic reconstruction in response to a polar discontinuity at the interface, is that the carrier densities reported experimentally are invariably lower than the expected value except under conditions where reduction of SrTiO3 substrate is suspected. We have grown LaAlO3 films of different stoichiometry on TiO2-terminated SrTiO3 substrates using atomic layer-by-layer laser molecular beam epitaxy (ALL-Laser MBE), in which La2O3 and Al2O3 targets were sequentially ablated in 37 mTorr oxygen. The high oxygen pressure during growth prevents the possible oxygen reduction in SrTiO3, ensures that the LaAlO3 films are sufficiently oxygenated, and suppresses the La-Sr intermixing due to the bombardment effect. X-ray linear dichroism (XLD) and x-ray magnetic circular dichroism (XMCD) measurements show characteristics of oxygenated samples. In the electronic reconstruction picture, instead of the charge transfer of half of an electron in the case of a sufficiently thick stoichiometric LaAlO3, a LaAlO3 film thickness dependence is expected as well as a linear dependence on stoichiometry. Our experimental results on carrier densities in 10 nm-thick LaAl1 +yO3(1 +0.5y) films agree quantitatively with the theoretical expectations, lending a strong support for the electronic reconstruction mechanism. This material is based upon work supported by the U.S. Department of Energy, Office of Science, under Grant No. DE-SC0004764.

Temporal-spatial measurement of electron relaxation time in femtosecond laser induced plasma using two-color pump-probe imaging technique

NASA Astrophysics Data System (ADS)

Pan, Changji; Jiang, Lan; Wang, Qingsong; Sun, Jingya; Wang, Guoyan; Lu, Yongfeng

2018-05-01

The femtosecond (fs) laser is a powerful tool to study ultrafast plasma dynamics, especially electron relaxation in strong ionization of dielectrics. Herein, temporal-spatial evolution of femtosecond laser induced plasma in fused silica was investigated using a two-color pump-probe technique (i.e., 400 nm and 800 nm, respectively). We demonstrated that when ionized electron density is lower than the critical density, free electron relaxation time is inversely proportional to electron density, which can be explained by the electron-ion scattering regime. In addition, electron density evolution within plasma was analyzed in an early stage (first 800 fs) of the laser-material interaction.

Ionospheric E-region electron density and neutral atmosphere variations

NASA Technical Reports Server (NTRS)

Stick, T. L.

1976-01-01

Electron density deviations from a basic variation with the solar zenith angle were investigated. A model study was conducted in which the effects of changes in neutral and relative densities of atomic and molecular oxygen on calculated electron densities were compared with incoherent scatter measurements in the height range 100-117 km at Arecibo, Puerto Rico. The feasibility of determining tides in the neutral atmosphere from electron density profiles was studied. It was determined that variations in phase between the density and temperature variation and the comparable magnitudes of their components make it appear improbable that the useful information on tidal modes can be obtained in this way.

Self-focusing and defocusing of Gaussian laser beams in collisional inhomogeneous plasmas with linear density and temperature ramps

NASA Astrophysics Data System (ADS)

Hashemzadeh, M.

2018-01-01

Self-focusing and defocusing of Gaussian laser beams in collisional inhomogeneous plasmas are investigated in the presence of various laser intensities and linear density and temperature ramps. Considering the ponderomotive force and using the momentum transfer and energy equations, the nonlinear electron density is derived. Taking into account the paraxial approximation and nonlinear electron density, a nonlinear differential equation, governing the focusing and defocusing of the laser beam, is obtained. Results show that in the absence of ramps the laser beam is focused between a minimum and a maximum value of laser intensity. For a certain value of laser intensity and initial electron density, the self-focusing process occurs in a temperature range which reaches its maximum at turning point temperature. However, the laser beam is converged in a narrow range for various amounts of initial electron density. It is indicated that the σ2 parameter and its sign can affect the self-focusing process for different values of laser intensity, initial temperature, and initial density. Finally, it is found that although the electron density ramp-down diverges the laser beam, electron density ramp-up improves the self-focusing process.

Ab-initio investigations for opto-electronic response of (Cd, Zn)Ga2Te4: Promising solar PV materials

NASA Astrophysics Data System (ADS)

Sahariya, Jagrati; Soni, Amit; Kumar, Pancham

2018-04-01

In this paper, the first principle calculations are performed to analyze the structural, electronic and optical behavior of promising solar materials (Cd,Zn)Ga2Te4. To perform these calculations we have used one of the most accurate Full Potential Linearized Augmented Plane Wave (FP-LAPW) method. The ground state properties of these compounds are confirmed over here after proper examination of energy and charge convergence using Perdew-Burke-Ernzerhof (PBE-sol) exchange correlation potential. The investigations performed such as energy band structure, Density of States (DOS), optical parameters like complex dielectric function and absorption co-efficient are discussed over here to understand the overall response of the chosen system.

Temperature and Electron Density Diagnostics of a Candle-Flame Shaped Flare. Asymmetric Reconnection Evidence

NASA Astrophysics Data System (ADS)

Guidoni, Silvina E.; McKenzie, David E.; Longcope, Dana W.; Plowman, Joseph E.; Yoshimura, Keiji

2013-03-01

Candle-flame shaped flares are archetypical structures that represent indirect evidence of magnetic reconnection. For long-lived events, most of their observed features can be explained with the classic magnetic reconnection model of solar flares, the CSHKP model. A flare resembling 1992 Tsuneta's famous candle-flame flare occurred on January 28 2011; we present its temperature and electron density diagnostics. This flare was observed with Hinode/XRT, SDO/AIA, and STEREO (A)/EUVI, resulting in high resolution, broad temperature coverage, and stereoscopic views of this iconic structure. Our XRT filter-ratio temperature and density maps corroborate the general reconnection scenario. The high temperature images reveal a brightening that grows in size to form a tower-like structure at the top of the post-flare arcade, a feature that has been observed in other long duration events. This tower is a localized density increase, as shown by our XRT electron density maps. Despite the extensive work on the standard reconnection scenario, there is no complete agreement among models regarding the nature of this tower-like structure. The XRT maps also reveal that reconnected loops that are successively connected at their tops to this tower develop a density increase in one of their legs that can reach over 2 times the density value of the other leg, giving the appearance of ``half-loops''. Their density is nevertheless still lower than at the tower. These jumps in density last longer than several acoustic transit times along the loops. We use STEREO images to show that the half-loop brightening is not a line-of- sight projection effect of the type suggested by Forbes and Acton (1996). This would indicate that asymmetric reconnection took place between loops originally belonging to systems with different magnetic field strengths, densities, and temperatures. We hypothesize that the heat generated by reconnection's slow shocks is then transferred to each leg of the loop at different rates. Therefore, the increase in electron density due to chromospheric evaporation is different in each leg. Thermal pressure balance between the legs is prevented by shocked plasma at the top of the loops. We also present preliminary results comparing a new fast DEM method that uses SDO/AIA data with the XRT filter ratio method. Both methods complement each other, they agree at the overlap between their instruments' temperature response functions (3-12 MK) while the SDO/AIA method works well at lower temperatures and the XRT one at higher temperatures.

Nonlinear space charge dynamics in mixed ionic-electronic conductors: Resistive switching and ferroelectric-like hysteresis of electromechanical response

DOE Office of Scientific and Technical Information (OSTI.GOV)

Morozovska, Anna N.; Morozovsky, Nicholas V.; Eliseev, Eugene A.

We performed self-consistent modelling of nonlinear electrotransport and electromechanical response of thin films of mixed ionic-electronic conductors (MIEC) allowing for steric effects of mobile charged defects (ions, protons, or vacancies), electron degeneration, and Vegard stresses. We establish correlations between the features of the nonlinear space-charge dynamics, current-voltage, and bending-voltage curves for different types of the film electrodes. A pronounced ferroelectric-like hysteresis of the bending-voltage loops and current maxima on the double hysteresis current-voltage loops appear for the electron-transport electrodes. The double hysteresis loop with pronounced humps indicates a memristor-type resistive switching. The switching occurs due to the strong nonlinear couplingmore » between the electronic and ionic subsystems. A sharp meta-stable maximum of the electron density appears near one open electrode and moves to another one during the periodic change of applied voltage. Our results can explain the nonlinear nature and correlation of electrical and mechanical memory effects in thin MIEC films. The analytical expression proving that the electrically induced bending of MIEC films can be detected by interferometric methods is derived.« less

3-V Solid-State Flexible Supercapacitors with Ionic-Liquid-Based Polymer Gel Electrolyte for AC Line Filtering.

PubMed

Kang, Yu Jin; Yoo, Yongju; Kim, Woong

2016-06-08

State-of-the-art solid-state flexible supercapacitors with sufficiently fast response speed for AC line filtering application suffer from limited energy density. One of the main causes of the low energy density is the low cell voltage (1 V), which is limited by aqueous-solution-based gel electrolytes. In this work, we demonstrate for the first time a 3-V flexible supercapacitor for AC line filtering based on an ionic-liquid-based polymer gel electrolyte and carbon nanotube electrode material. The flexible supercapacitor exhibits an areal energy density that is more than 20 times higher than that of the previously demonstrated 1-V flexible supercapacitor (0.66 vs 0.03 μWh/cm(2)) while maintaining excellent capacitive behavior at 120 Hz. The supercapacitor shows a maximum areal power density of 1.5 W/cm(2) and a time constant of 1 ms. The improvement of the cell voltage while maintaining the fast-response capability greatly improves the potential of supercapacitors for high-frequency applications in wearable and/or portable electronics.

Elastically frustrated rehybridization: Origin of chemical order and compositional limits in InGaN quantum wells

NASA Astrophysics Data System (ADS)

Lymperakis, L.; Schulz, T.; Freysoldt, C.; Anikeeva, M.; Chen, Z.; Zheng, X.; Shen, B.; Chèze, C.; Siekacz, M.; Wang, X. Q.; Albrecht, M.; Neugebauer, J.

2018-01-01

Nominal InN monolayers grown by molecular beam epitaxy on GaN(0001) are investigated combining in situ reflection high-energy electron diffraction (RHEED), transmission electron microscopy (TEM), and density functional theory (DFT). TEM reveals a chemical intraplane ordering never observed before. Employing DFT, we identify a novel surface stabilization mechanism elastically frustrated rehybridization, which is responsible for the observed chemical ordering. The mechanism also sets an incorporation barrier for indium concentrations above 25% and thus fundamentally limits the indium content in coherently strained layers.

Electronic transport coefficients from ab initio simulations and application to dense liquid hydrogen

DOE Office of Scientific and Technical Information (OSTI.GOV)

Holst, Bastian; French, Martin; Redmer, Ronald

2011-06-15

Using Kubo's linear response theory, we derive expressions for the frequency-dependent electrical conductivity (Kubo-Greenwood formula), thermopower, and thermal conductivity in a strongly correlated electron system. These are evaluated within ab initio molecular dynamics simulations in order to study the thermoelectric transport coefficients in dense liquid hydrogen, especially near the nonmetal-to-metal transition region. We also observe significant deviations from the widely used Wiedemann-Franz law, which is strictly valid only for degenerate systems, and give an estimate for its valid scope of application toward lower densities.

Optimization of the superconducting phase of hydrogen sulfide

NASA Astrophysics Data System (ADS)

Degtyarenko, N. N.; Masur, E. A.

2015-12-01

The electron and phonon spectra, as well as the densities of electron and phonon states of the SH3 phase and the stable orthorhombic structure of hydrogen sulfide SH2, are calculated for the pressure interval 100-225 GPa. It is found that the I4/ mmm phase can be responsible for the superconducting properties of metallic hydrogen sulfide along with the SH3 phase. Sequential stages for obtaining and conservation of the SH2 phase are proposed. The properties of two (SH2 and SH3) superconducting phases of hydrogen sulfide are compared.

Communication: Near-locality of exchange and correlation density functionals for 1- and 2-electron systems

NASA Astrophysics Data System (ADS)

Sun, Jianwei; Perdew, John P.; Yang, Zenghui; Peng, Haowei

2016-05-01

The uniform electron gas and the hydrogen atom play fundamental roles in condensed matter physics and quantum chemistry. The former has an infinite number of electrons uniformly distributed over the neutralizing positively charged background, and the latter only one electron bound to the proton. The uniform electron gas was used to derive the local spin density approximation to the exchange-correlation functional that undergirds the development of the Kohn-Sham density functional theory. We show here that the ground-state exchange-correlation energies of the hydrogen atom and many other 1- and 2-electron systems are modeled surprisingly well by a different local spin density approximation (LSDA0). LSDA0 is constructed to satisfy exact constraints but agrees surprisingly well with the exact results for a uniform two-electron density in a finite, curved three-dimensional space. We also apply LSDA0 to excited or noded 1-electron densities, where it works less well. Furthermore, we show that the localization of the exact exchange hole for a 1- or 2-electron ground state can be measured by the ratio of the exact exchange energy to its optimal lower bound.

Electron Excitation of High Dipole Moment Molecules

NASA Astrophysics Data System (ADS)

Goldsmith, Paul; Kauffmann, Jens

2018-01-01

Emission from high-dipole moment molecules such as HCN allows determination of the density in molecular clouds, and is often considered to trace the “dense” gas available for star formation. We assess the importance of electron excitation in various environments. The ratio of the rate coefficients for electrons and H2 molecules, ~10^5 for HCN, yields the requirements for electron excitation to be of practical importance if n(H2) < 10^{5.5} /cm3 and X(e-) > 10^{-5}, where the numerical factors reflect critical values n_c(H2) and X^*(e-). This indicates that in regions where a large fraction of carbon is ionized, X(e-) will be large enough to make electron excitation significant. The situation is in general similar for other “high density tracers”, including HCO+, CN, and CS. But there are significant differences in the critical electron fractional abundance, X^*(e-), defined by the value required for equal effect from collisions with H2 and e-. Electron excitation is, for example, unimportant for CO and C+. Electron excitation may be responsible for the surprisingly large spatial extent of the emission from dense gas tracers in some molecular clouds (Pety et al. 2017, Kauffmann, Goldsmith et al. 2017, A&A, submitted). The enhanced estimates for HCN abundances and HCN/CO and HCN/HCO+ ratios observed in the nuclear regions of luminous galaxies may be in part a result of electron excitation of high dipole moment tracers. The importance of electron excitation will depend on detailed models of the chemistry, which may well be non-steady state and non--static.

Ion-gel-gating-induced oxygen vacancy formation in epitaxial L a0.5S r0.5Co O3 -δ films from in operando x-ray and neutron scattering

NASA Astrophysics Data System (ADS)

Walter, Jeff; Yu, Guichuan; Yu, Biqiong; Grutter, Alexander; Kirby, Brian; Borchers, Julie; Zhang, Zhan; Zhou, Hua; Birol, Turan; Greven, Martin; Leighton, Chris

2017-12-01

Ionic-liquid/gel-based transistors have emerged as a potentially ideal means to accumulate high charge-carrier densities at the surfaces of materials such as oxides, enabling control over electronic phase transitions. Substantial gaps remain in the understanding of gating mechanisms, however, particularly with respect to charge carrier vs oxygen defect creation, one contributing factor being the dearth of experimental probes beyond electronic transport. Here we demonstrate the use of synchrotron hard x-ray diffraction and polarized neutron reflectometry as in operando probes of ion-gel transistors based on ferromagnetic L a0.5S r0.5Co O3 -δ . An asymmetric gate-bias response is confirmed to derive from electrostatic hole accumulation at negative gate bias vs oxygen vacancy formation at positive bias. The latter is detected via a large gate-induced lattice expansion (up to 1%), complementary bulk measurements and density functional calculations enabling quantification of the bias-dependent oxygen vacancy density. Remarkably, the gate-induced oxygen vacancies proliferate through the entire thickness of 30-40-unit-cell-thick films, quantitatively accounting for changes in the magnetization depth profile. These results directly elucidate the issue of electrostatic vs redox-based response in electrolyte-gated oxides, also demonstrating powerful approaches to their in operando investigation.

Effect of physisorbed molecules and an external external fields on the metallic Shockley surface state of Cu(111): A density functional theory study

NASA Astrophysics Data System (ADS)

Berland, Kristian; Einstein, T. L.; Hyldgaard, Per

2012-02-01

To manipulate the Cu(111) partially-filled Shockley surface state, we study its response to an external fieldootnotetextKB, TLE, PH; arXiv 1109:6706 E and physisorbed PAHs and quinone molecules. We use density-functional theory calculations with periodic-boundary conditions. The van der Waals density functional version vdW-DF2 accounts for the molecular adsorption. The issue that the Kohn-Sham wave functions couple to both sides of the Cu slab is handled with a decoupling scheme based on a rotation in Hilbert space. A convergence study reveals that to obtain a proper Shockley surface state, 6 Cu layers is sufficient, while 15 is optimal. We use 6 layers for the response to the molecules and 15 to external field. We find that the surface state displays isotropic dispersion (up to order k^6), free-electron like until the Fermi wave vector but with a significant quartic component beyond. The shift in band minimum and effective mass depend linearly on E, with a smaller fractional change in the latter. Charge transfer occurs beyond the outermost copper atoms, and most of the screening is due to bulk electrons. We find that the molecular physisorption increases the band minimum, with the effect the of a quinone being much stronger than the corresponding PAH.

Two-dimensional electron density characterisation of arc interruption phenomenon in current-zero phase

NASA Astrophysics Data System (ADS)

Inada, Yuki; Kamiya, Tomoki; Matsuoka, Shigeyasu; Kumada, Akiko; Ikeda, Hisatoshi; Hidaka, Kunihiko

2018-01-01

Two-dimensional electron density imaging over free burning SF6 arcs and SF6 gas-blast arcs was conducted at current zero using highly sensitive Shack-Hartmann type laser wavefront sensors in order to experimentally characterise electron density distributions for the success and failure of arc interruption in the thermal reignition phase. The experimental results under an interruption probability of 50% showed that free burning SF6 arcs with axially asymmetric electron density profiles were interrupted with a success rate of 88%. On the other hand, the current interruption of SF6 gas-blast arcs was reproducibly achieved under locally reduced electron densities and the interruption success rate was 100%.

Intermittent electron density and temperature fluctuations and associated fluxes in the Alcator C-Mod scrape-off layer

NASA Astrophysics Data System (ADS)

Kube, R.; Garcia, O. E.; Theodorsen, A.; Brunner, D.; Kuang, A. Q.; LaBombard, B.; Terry, J. L.

2018-06-01

The Alcator C-Mod mirror Langmuir probe system has been used to sample data time series of fluctuating plasma parameters in the outboard mid-plane far scrape-off layer. We present a statistical analysis of one second long time series of electron density, temperature, radial electric drift velocity and the corresponding particle and electron heat fluxes. These are sampled during stationary plasma conditions in an ohmically heated, lower single null diverted discharge. The electron density and temperature are strongly correlated and feature fluctuation statistics similar to the ion saturation current. Both electron density and temperature time series are dominated by intermittent, large-amplitude burst with an exponential distribution of both burst amplitudes and waiting times between them. The characteristic time scale of the large-amplitude bursts is approximately 15 μ {{s}}. Large-amplitude velocity fluctuations feature a slightly faster characteristic time scale and appear at a faster rate than electron density and temperature fluctuations. Describing these time series as a superposition of uncorrelated exponential pulses, we find that probability distribution functions, power spectral densities as well as auto-correlation functions of the data time series agree well with predictions from the stochastic model. The electron particle and heat fluxes present large-amplitude fluctuations. For this low-density plasma, the radial electron heat flux is dominated by convection, that is, correlations of fluctuations in the electron density and radial velocity. Hot and dense blobs contribute only a minute fraction of the total fluctuation driven heat flux.

Dielectric function and plasmons in graphene: A self-consistent-field calculation within a Markovian master equation formalism

DOE PAGES

Karimi, F.; Davoody, A. H.; Knezevic, I.

2016-05-12

We introduce a method for calculating the dielectric function of nanostructures with an arbitrary band dispersion and Bloch wave functions. The linear response of a dissipative electronic system to an external electromagnetic field is calculated by a self-consistent-field approach within a Markovian master equation formalism (SCF-MMEF) coupled with full-wave electromagnetic equations. The SCF-MMEF accurately accounts for several concurrent scattering mechanisms. The method captures interband electron-hole-pair generation, as well as the interband and intraband electron scattering with phonons and impurities. We employ the SCF-MMEF to calculate the dielectric function, complex conductivity, and loss function for supported graphene. From the loss-function maximum,more » we obtain plasmon dispersion and propagation length for different substrate types [nonpolar diamondlike carbon (DLC) and polar SiO 2 and hBN], impurity densities, carrier densities, and temperatures. Plasmons on the two polar substrates are suppressed below the highest surface phonon energy, while the spectrum is broad on the nonpolar DLC. Plasmon propagation lengths are comparable on polar and nonpolar substrates and are on the order of tens of nanometers, considerably shorter than previously reported. As a result, they improve with fewer impurities, at lower temperatures, and at higher carrier densities.« less

Electronic properties of B and Al doped graphane: A hybrid density functional study

NASA Astrophysics Data System (ADS)

Mapasha, R. E.; Igumbor, E.; Andriambelaza, N. F.; Chetty, N.

2018-04-01

Using a hybrid density functional theory approach parametrized by Heyd, Scuseria and Ernzerhof (HSE06 hybrid functional), we study the energetics, structural and electronic properties of a graphane monolayer substitutionally doped with the B (BCH) and Al (AlCH) atoms. The BCH defect can be integrated within a graphane monolayer at a relative low formation energy, without major structural distortions and symmetry breaking. The AlCH defect relaxes outward of the monolayer and breaks the symmetry. The density of states plots indicate that BCH doped graphane monolayer is a wide band gap semiconductor, whereas the AlCH defect introduces the spin dependent mid gap states at the vicinity of the Fermi level, revealing a metallic character with the pronounced magnetic features. We further examine the response of the Al dependent spin states on the multiple charge states doping. We find that the defect formation energy, structural and electronic properties can be altered via charge state modulation. The +1 charge doping opens an energy band gap of 1.75 eV. This value corresponds to the wavelength in the visible spectrum, suggesting an ideal material for solar cell absorbers. Our study fine tunes the graphane band gap through the foreign atom doping as well as via defect charge state modulation.

Transport simulation of EAST long-pulse H-mode discharge with integrated modeling

NASA Astrophysics Data System (ADS)

Wu, M. Q.; Li, G. Q.; Chen, J. L.; Du, H. F.; Gao, X.; Ren, Q. L.; Li, K.; Chan, Vincent; Pan, C. K.; Ding, S. Y.; Jian, X.; Zhu, X.; Lian, H.; Qian, J. P.; Gong, X. Z.; Zang, Q.; Duan, Y. M.; Liu, H. Q.; Lyu, B.

2018-04-01

In the 2017 EAST experimental campaign, a steady-state long-pulse H-mode discharge lasting longer than 100 s has been obtained using only radio frequency heating and current drive, and the confinement quality is slightly better than standard H-mode, H98y2 ~ 1.1, with stationary peaked electron temperature profiles. Integrated modeling of one long-pulse H-mode discharge in the 2016 EAST experimental campaign has been performed with equilibrium code EFIT, and transport codes TGYRO and ONETWO under integrated modeling framework OMFIT. The plasma current is fully-noninductively driven with a combination of ~2.2 MW LHW, ~0.3 MW ECH and ~1.1 MW ICRF. Time evolution of the predicted electron and ion temperature profiles through integrated modeling agree closely with that from measurements. The plasma current (I p ~ 0.45 MA) and electron density are kept constantly. A steady-state is achieved using integrated modeling, and the bootstrap current fraction is ~28%, the RF drive current fraction is ~72%. The predicted current density profile matches the experimental one well. Analysis shows that electron cyclotron heating (ECH) makes large contribution to the plasma confinement when heating in the core region while heating in large radius does smaller improvement, also a more peaked LHW driven current profile is got when heating in the core. Linear analysis shows that the high-k modes instability (electron temperature gradient driven modes) is suppressed in the core region where exists weak electron internal transport barriers. The trapped electron modes dominates in the low-k region, which is mainly responsible for driving the electron energy flux. It is found that the ECH heating effect is very local and not the main cause to sustained the good confinement, the peaked current density profile has the most important effect on plasma confinement improvement. Transport analysis of the long-pulse H-mode experiments on EAST will be helpful to build future experiments.

MAVEN Observations of Dayside Peak Electron Densities in the Ionosphere of Mars

NASA Astrophysics Data System (ADS)

Vogt, M. F.; Withers, P.; Andersson, L.; Mahaffy, P. R.; Benna, M.; Elrod, M. K.; Connerney, J. E. P.; Espley, J. R.; Eparvier, F. G.; Jakosky, B. M.

2016-12-01

The peak electron density in the dayside Martian ionosphere is a valuable diagnostic of the state of the ionosphere. Its dependence on factors like the solar zenith angle, ionizing solar irradiance, neutral scale height, and electron temperature has been well studied. The MAVEN spacecraft's September 2015 "deep dip" orbits, in which the orbital periapsis is lowered to 120 km, provided our first opportunity since Viking to sample in situ a complete dayside electron density profiles including the main peak, and the first observations with contemporaneous comprehensive measurements of the local plasma and magnetic field properties. We have analyzed the peak electron density measurements from the MAVEN deep dip orbits and will discuss their variability with various ionospheric properties, including the proximity to regions of large crustal magnetic fields, and external drivers. We will also present observations of the electron temperature and atmospheric neutral and ion composition at the altitude of the peak electron density.

Use of Total Electron Content data to analyze ionosphere electron density gradients

NASA Astrophysics Data System (ADS)

Nava, B.; Radicella, S. M.; Leitinger, R.; Coisson, P.

In presence of electron density gradients the thin shell approximation for the ionosphere used together with a simple mapping function to convert slant Total Electron Content TEC to vertical TEC could lead to TEC conversion errors Therefore these mapping function errors can be used to identify the effects of the electron density gradients in the ionosphere In the present work high precision GPS derived slant TEC data have been used to investigate the effects of the electron density gradients in the middle and low latitude ionosphere under geomagnetic quiet and disturbed conditions In particular the data corresponding to the geographic area of the American sector for the days 5-7 April 2000 have been used to perform a complete analysis of mapping function errors based on the coinciding pierce point technique The results clearly illustrate the electron density gradient effects according to the locations considered and to the actual levels of disturbance of the ionosphere

Technical and investigative support for high density digital satellite recording systems

NASA Technical Reports Server (NTRS)

Schultz, R. A.

1982-01-01

Dropout and defect classification are discussed with emphasis on how surface defects responsible for electronic dropouts were identified, what affect various defects could have on the application of tapes to satellite tape recorders (STR), and what type of defects might be field correctable after production of the tape but prior to installation in the STR.

Real-time electron dynamics for massively parallel excited-state simulations

NASA Astrophysics Data System (ADS)

Andrade, Xavier

The simulation of the real-time dynamics of electrons, based on time dependent density functional theory (TDDFT), is a powerful approach to study electronic excited states in molecular and crystalline systems. What makes the method attractive is its flexibility to simulate different kinds of phenomena beyond the linear-response regime, including strongly-perturbed electronic systems and non-adiabatic electron-ion dynamics. Electron-dynamics simulations are also attractive from a computational point of view. They can run efficiently on massively parallel architectures due to the low communication requirements. Our implementations of electron dynamics, based on the codes Octopus (real-space) and Qball (plane-waves), allow us to simulate systems composed of thousands of atoms and to obtain good parallel scaling up to 1.6 million processor cores. Due to the versatility of real-time electron dynamics and its parallel performance, we expect it to become the method of choice to apply the capabilities of exascale supercomputers for the simulation of electronic excited states.

Multi-field plasma sandpile model in tokamaks and applications

NASA Astrophysics Data System (ADS)

Peng, X. D.; Xu, J. Q.

2016-08-01

A multi-field sandpile model of tokamak plasmas is formulated for the first time to simulate the dynamic process with interaction between avalanche events on the fast/micro time-scale and diffusive transports on the slow/macro time-scale. The main characteristics of the model are that both particle and energy avalanches of sand grains are taken into account simultaneously. New redistribution rules of a sand-relaxing process are defined according to the transport properties of special turbulence which allows the uphill particle transport. Applying the model, we first simulate the steady-state plasma profile self-sustained by drift wave turbulences in the Ohmic discharge of a tokamak. A scaling law as f = a q0 b + c for the relation of both center-density n ( 0 ) and electron (ion) temperatures T e ( 0 ) ( T i ( 0 ) ) with the center-safety-factor q 0 is found. Then interesting work about the nonlocal transport phenomenon observed in tokamak experiments proceeds. It is found that the core electron temperature increases rapidly in response to the edge cold pulse and inversely it decreases in response to the edge heat pulse. The results show that the nonlocal response of core electron temperature depending on the amplitudes of background plasma density and temperature is more remarkable in a range of gas injection rate. Analyses indicate that the avalanche transport caused by plasma drift instabilities with thresholds is a possible physical mechanism for the nonlocal transport in tokamaks. It is believed that the model is capable of being applied to more extensive questions occurring in the transport field.

Elastic, Optoelectronic and Thermoelectric Properties of the Lead-Free Halide Semiconductors Cs2AgBi X 6 ( X = Cl, Br): Ab Initio Investigation

NASA Astrophysics Data System (ADS)

Guechi, N.; Bouhemadou, A.; Bin-Omran, S.; Bourzami, A.; Louail, L.

2018-02-01

We report a detailed investigation of the elastic moduli, electronic band structure, density of states, chemical bonding, electron and hole effective masses, optical response functions and thermoelectric properties of the lead-free halide double perovskites Cs2AgBiCl6 and Cs2AgBiBr6 using the full potential linearized augmented plane wave (FP-LAPW) method with the generalized gradient approximation (GGA-PBEsol) and the Tran-Blaha modified Becke-Johnson (TB-mBJ) potential. Because of the presence of heavy elements in the studied compounds, we include the spin-orbit coupling (SOC) effect. Our calculated structural parameters agree very well with the available experimental and theoretical findings. Single-crystal and polycrystalline elastic constants are predicted using the total-energy versus strain approach. Three-dimensional representations of the crystallographic direction dependence on the shear modulus, Young's modulus and Poisson's ratio demonstrate a noticeable elastic anisotropy. The TB-mBJ potential with SOC yields an indirect band gap of 2.44 (1.93) eV for Cs2AgBiCl6 (Cs2AgBiBr6), in good agreement with the existing experimental data. The chemical bonding features are probed via density of states and valence electron density distribution calculations. Optical response functions were predicted from the calculated band structure. Both of the investigated compounds have a significant absorption coefficient (˜ 25 × 104 {cm}^{ - 1} ) in the visible range of sunlight. The thermoelectric properties of the title compounds were investigated using the FP-LAPW approach in combination with the semi-classical Boltzmann transport theory. The Cs2AgBiCl6 and Cs2AgBiBr6 compounds have a large thermopower S, which makes them potential candidates for thermoelectric applications.

Phase space explorations in time dependent density functional theory

NASA Astrophysics Data System (ADS)

Rajam, Aruna K.

Time dependent density functional theory (TDDFT) is one of the useful tools for the study of the dynamic behavior of correlated electronic systems under the influence of external potentials. The success of this formally exact theory practically relies on approximations for the exchange-correlation potential which is a complicated functional of the co-ordinate density, non-local in space and time. Adiabatic approximations (such as ALDA), which are local in time, are most commonly used in the increasing applications of the field. Going beyond ALDA, has been proved difficult leading to mathematical inconsistencies. We explore the regions where the theory faces challenges, and try to answer some of them via the insights from two electron model systems. In this thesis work we propose a phase-space extension of the TDDFT. We want to answer the challenges the theory is facing currently by exploring the one-body phase-space. We give a general introduction to this theory and its mathematical background in the first chapter. In second chapter, we carryout a detailed study of instantaneous phase-space densities and argue that the functionals of distributions can be a better alternative to the nonlocality issue of the exchange-correlation potentials. For this we study in detail the interacting and the non-interacting phase-space distributions for Hookes atom model. The applicability of ALDA-based TDDFT for the dynamics in strongfields can become severely problematic due to the failure of single-Slater determinant picture.. In the third chapter, we analyze how the phase-space distributions can shine some light into this problem. We do a comparative study of Kohn-Sham and interacting phase-space and momentum distributions for single ionization and double ionization systems. Using a simple model of two-electron systems, we have showed that the momentum distribution computed directly from the exact KS system contains spurious oscillations: a non-classical description of the essentially classical two-electron dynamics. In Time dependent density matrix functional theory (TDDMFT), the evolution scheme of the 1RDM (first order reduced density matrix) contains second-order reduced density matrix (2RDM), which has to be expressed in terms of 1RDMs. Any non-correlated approximations (Hartree-Fock) for 2RDM would fail to capture the natural occupations of the system. In our fourth chapter, we show that by applying the quasi-classical and semi-classical approximations one can capture the natural occupations of the excited systems. We study a time-dependent Moshinsky atom model for this. The fifth chapter contains a comparative work on the existing non-local exchange-correlation kernels that are based on current density response frame work and the co-moving frame work. We show that the two approaches though coinciding with each other in linear response regime, actually turn out to be different in non-linear regime.

[Study of the effect of heat source separation distance on plasma physical properties in laser-pulsed GMAW hybrid welding based on spectral diagnosis technique].

PubMed

Liao, Wei; Hua, Xue-Ming; Zhang, Wang; Li, Fang

2014-05-01

In the present paper, the authors calculated the plasma's peak electron temperatures under different heat source separation distance in laser- pulse GMAW hybrid welding based on Boltzmann spectrometry. Plasma's peak electron densities under the corresponding conditions were also calculated by using the Stark width of the plasma spectrum. Combined with high-speed photography, the effect of heat source separation distance on electron temperature and electron density was studied. The results show that with the increase in heat source separation distance, the electron temperatures and electron densities of laser plasma did not changed significantly. However, the electron temperatures of are plasma decreased, and the electron densities of are plasma first increased and then decreased.

Derivatization and diffusive motion of molecular fullerenes: Ab initio and atomistic simulations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Berdiyorov, G., E-mail: gberdiyorov@qf.org.qa; Tabet, N.; Harrabi, K.

2015-07-14

Using first principles density functional theory in combination with the nonequilibrium Green's function formalism, we study the effect of derivatization on the electronic and transport properties of C{sub 60} fullerene. As a typical example, we consider [6,6]-phenyl-C{sub 61}-butyric acid methyl ester (PCBM), which forms one of the most efficient organic photovoltaic materials in combination with electron donating polymers. Extra peaks are observed in the density of states (DOS) due to the formation of new electronic states localized at/near the attached molecule. Despite such peculiar behavior in the DOS of an isolated molecule, derivatization does not have a pronounced effect onmore » the electronic transport properties of the fullerene molecular junctions. Both C{sub 60} and PCBM show the same response to finite voltage biasing with new features in the transmission spectrum due to voltage induced delocalization of some electronic states. We also study the diffusive motion of molecular fullerenes in ethanol solvent and inside poly(3-hexylthiophene) lamella using reactive molecular dynamics simulations. We found that the mobility of the fullerene reduces considerably due to derivatization; the diffusion coefficient of C{sub 60} is an order of magnitude larger than the one for PCBM.« less

Geometric contribution leading to anomalous estimation of two-dimensional electron gas density in GaN based heterostructures

NASA Astrophysics Data System (ADS)

Upadhyay, Bhanu B.; Jha, Jaya; Takhar, Kuldeep; Ganguly, Swaroop; Saha, Dipankar

2018-05-01

We have observed that the estimation of two-dimensional electron gas density is dependent on the device geometry. The geometric contribution leads to the anomalous estimation of the GaN based heterostructure properties. The observed discrepancy is found to originate from the anomalous area dependent capacitance of GaN based Schottky diodes, which is an integral part of the high electron mobility transistors. The areal capacitance density is found to increase for smaller radii Schottky diodes, contrary to a constant as expected intuitively. The capacitance is found to follow a second order polynomial on the radius of all the bias voltages and frequencies considered here. In addition to the quadratic dependency corresponding to the areal component, the linear dependency indicates a peripheral component. It is further observed that the peripheral to areal contribution is inversely proportional to the radius confirming the periphery as the location of the additional capacitance. The peripheral component is found to be frequency dependent and tends to saturate to a lower value for measurements at a high frequency. In addition, the peripheral component is found to vanish when the surface is passivated by a combination of N2 and O2 plasma treatments. The cumulative surface state density per unit length of the perimeter of the Schottky diodes as obtained by the integrated response over the distance between the ohmic and Schottky contacts is found to be 2.75 × 1010 cm-1.

Interdependence of spin structure, anion height and electronic structure of BaFe{sub 2}As{sub 2}

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sen, Smritijit, E-mail: smritijit.sen@gmail.com; Ghosh, Haranath, E-mail: hng@rrcat.gov.in; Homi Bhabha National Institute, Anushaktinagar, Mumbai, 400094

2016-05-06

Superconducting as well as other electronic properties of Fe-based superconductors are quite sensitive to the structural parameters specially, on anion height which is intimately related to z{sub As}, the fractional z co-ordinate of As atom. Due to presence of strong magnetic fluctuation in these Fe-based superconductors, optimized structural parameters (lattice parameters a, b, c) including z{sub As} using density functional theory (DFT) under generalized gradient approximation (GGA) does not match experimental values accurately. In this work, we show that the optimized value of z{sub As} is strongly influenced by the spin structures in the orthorhombic phase of BaFe{sub 2}As{sub 2}more » system. We take all possible spin structures for the orthorhombic BaFe{sub 2}As{sub 2} system and then optimize z{sub As}. Using these optimized structures we calculate electronic structures like density of states, band structures etc., for each spin configurations. From these studies we show that the electronic structure, orbital order which is responsible for structural as well as related to nematic transition, are significantly influenced by the spin structures.« less

Pronounced photogating effect in atomically thin WSe2 with a self-limiting surface oxide layer

NASA Astrophysics Data System (ADS)

Yamamoto, Mahito; Ueno, Keiji; Tsukagoshi, Kazuhito

2018-04-01

The photogating effect is a photocurrent generation mechanism that leads to marked responsivity in two-dimensional (2D) semiconductor-based devices. A key step to promote the photogating effect in a 2D semiconductor is to integrate it with a high density of charge traps. Here, we show that self-limiting surface oxides on atomically thin WSe2 can serve as effective electron traps to facilitate p-type photogating. By examining the gate-bias-induced threshold voltage shift of a p-type transistor based on single-layer WSe2 with surface oxide, the electron trap density and the trap rate of the oxide are determined to be >1012 cm-2 and >1010 cm-2 s-1, respectively. White-light illumination on an oxide-covered 4-layer WSe2 transistor leads to the generation of photocurrent, the magnitude of which increases with the hole mobility. During illumination, the photocurrent evolves on a timescale of seconds, and a portion of the current persists even after illumination. These observations indicate that the photogenerated electrons are trapped deeply in the surface oxide and effectively gate the underlying WSe2. Owing to the pronounced photogating effect, the responsivity of the oxide-covered WSe2 transistor is observed to exceed 3000 A/W at an incident optical power of 1.1 nW, suggesting the effectiveness of surface oxidation in facilitating the photogating effect in 2D semiconductors.

Observations of the electron density perturbation in the cusp irregularities during the ICI-2 campaign

NASA Astrophysics Data System (ADS)

Abe, Takumi; Moen, J. I.

The ICI-2 (Investigation of Cusp Irregularities-2) sounding rocket campaign was conducted in Svalbard, Norway on December 2008. The scientific objective of ICI-2 is to investigate genera-tion mechanism(s) of coherent HF radar backscatter targets. Strong coherent HF backscatter echoes are well-known phenomena in the polar ionospheric cusp, and are thought to result from field-aligned plasma irregularities with decameter scale length. However, the generation mech-anism of backscatter targets has not yet been understood, and even the altitude profile of HF cusp backscatter is unknown. The ICI-2 rocket was launched at 10:35:10 UT at Ny-˚lesund, A and reached an apogee of 330 km at about 5 minutes after the launch. All onboard systems functioned flawlessly. A comprehensive measurement of the electron density, low energy elec-tron flux, medium energy particle flux, AC and DC electric fields was conducted to exploit the potential role of the gradient drift instability versus the other suggested mechanisms. We present a result obtained from a Fixed-Biased Probe (FBP) which was aimed at measuring fine-scale (< 1 m) electron density perturbation. Our analysis of the FBP data during the rocket's flight indicates that the rocket traversed HF backscatter regions where the electron density perturbation is relatively large. The power spectrum analysis of the electron density shows that the amplitude increases not only in the decameter wavelength but also in the broad range of frequency. Characteristic features of the electron density perturbation are summarized as follows: 1) A strong perturbation of the electron density was observed by the FBP when the ICI-2 rocket passed through a front side of the poleward moving 630 nm emission region which was identified by the all-sky imager. This means that the electron density perturbation and the 630 nm emission are observed to coexist in the same region. 2) The absolute value of the electron density becomes larger in the disturbed region than in the surrounding region. The electron density gradient in the boundary with the outer region is larger in the equatorward side than in the poleward side. 3) The amplitude of the electron density perturbation is remarkably large in the equatorward edge rather than the poleward boundaries. 4) The FBP identified the electron density perturbation at three different altitudes during the rocket flight. This indicates that the perturbation likely exists not only within the narrow limits but in a larger extent in the vertical direction.

Exchange-correlation energies of atoms from efficient density functionals: influence of the electron density

DOE PAGES

Tao, Jianmin; Ye, Lin -Hui; Duan, Yuhua

2017-11-20

The primary goal of Kohn–Sham density functional theory is to evaluate the exchange-correlation contribution to electronic properties. However, the accuracy of a density functional can be affected by the electron density. Here we apply the nonempirical Tao–Mo (TM) semilocal functional to study the influence of the electron density on the exchange and correlation energies of atoms and ions, and compare the results with the commonly used nonempirical semilocal functionals local spin-density approximation (LSDA), Perdew–Burke–Ernzerhof (PBE), Tao–Perdew–Staroverov–Scuseria (TPSS), and hybrid functional PBE0. We find that the spin-restricted Hartree–Fock density yields the exchange and correlation energies in good agreement with the Optimizedmore » Effective Potential method, particularly for spherical atoms and ions. However, the errors of these semilocal and hybrid functionals become larger for self-consistent densities. We further find that the quality of the electron density have greater effect on the exchange-correlation energies of kinetic energy density-dependent meta-GGA functionals TPSS and TM than on those of the LSDA and GGA, and therefore, should have greater influence on the performance of meta-GGA functionals. Lastly, we show that the influence of the density quality on PBE0 is slightly reduced, compared to that of PBE, due to the exact mixing.« less

Exchange-correlation energies of atoms from efficient density functionals: influence of the electron density

NASA Astrophysics Data System (ADS)

Tao, Jianmin; Ye, Lin-Hui; Duan, Yuhua

2017-12-01

The primary goal of Kohn-Sham density functional theory is to evaluate the exchange-correlation contribution to electronic properties. However, the accuracy of a density functional can be affected by the electron density. Here we apply the nonempirical Tao-Mo (TM) semilocal functional to study the influence of the electron density on the exchange and correlation energies of atoms and ions, and compare the results with the commonly used nonempirical semilocal functionals local spin-density approximation (LSDA), Perdew-Burke-Ernzerhof (PBE), Tao-Perdew-Staroverov-Scuseria (TPSS), and hybrid functional PBE0. We find that the spin-restricted Hartree-Fock density yields the exchange and correlation energies in good agreement with the Optimized Effective Potential method, particularly for spherical atoms and ions. However, the errors of these semilocal and hybrid functionals become larger for self-consistent densities. We further find that the quality of the electron density have greater effect on the exchange-correlation energies of kinetic energy density-dependent meta-GGA functionals TPSS and TM than on those of the LSDA and GGA, and therefore, should have greater influence on the performance of meta-GGA functionals. Finally, we show that the influence of the density quality on PBE0 is slightly reduced, compared to that of PBE, due to the exact mixing.

Exchange-correlation energies of atoms from efficient density functionals: influence of the electron density

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tao, Jianmin; Ye, Lin -Hui; Duan, Yuhua

The primary goal of Kohn–Sham density functional theory is to evaluate the exchange-correlation contribution to electronic properties. However, the accuracy of a density functional can be affected by the electron density. Here we apply the nonempirical Tao–Mo (TM) semilocal functional to study the influence of the electron density on the exchange and correlation energies of atoms and ions, and compare the results with the commonly used nonempirical semilocal functionals local spin-density approximation (LSDA), Perdew–Burke–Ernzerhof (PBE), Tao–Perdew–Staroverov–Scuseria (TPSS), and hybrid functional PBE0. We find that the spin-restricted Hartree–Fock density yields the exchange and correlation energies in good agreement with the Optimizedmore » Effective Potential method, particularly for spherical atoms and ions. However, the errors of these semilocal and hybrid functionals become larger for self-consistent densities. We further find that the quality of the electron density have greater effect on the exchange-correlation energies of kinetic energy density-dependent meta-GGA functionals TPSS and TM than on those of the LSDA and GGA, and therefore, should have greater influence on the performance of meta-GGA functionals. Lastly, we show that the influence of the density quality on PBE0 is slightly reduced, compared to that of PBE, due to the exact mixing.« less

Towards novel organic high-Tc superconductors: Data mining using density of states similarity search

NASA Astrophysics Data System (ADS)

Geilhufe, R. Matthias; Borysov, Stanislav S.; Kalpakchi, Dmytro; Balatsky, Alexander V.

2018-02-01

Identifying novel functional materials with desired key properties is an important part of bridging the gap between fundamental research and technological advancement. In this context, high-throughput calculations combined with data-mining techniques highly accelerated this process in different areas of research during the past years. The strength of a data-driven approach for materials prediction lies in narrowing down the search space of thousands of materials to a subset of prospective candidates. Recently, the open-access organic materials database OMDB was released providing electronic structure data for thousands of previously synthesized three-dimensional organic crystals. Based on the OMDB, we report about the implementation of a novel density of states similarity search tool which is capable of retrieving materials with similar density of states to a reference material. The tool is based on the approximate nearest neighbor algorithm as implemented in the ANNOY library and can be applied via the OMDB web interface. The approach presented here is wide ranging and can be applied to various problems where the density of states is responsible for certain key properties of a material. As the first application, we report about materials exhibiting electronic structure similarities to the aromatic hydrocarbon p-terphenyl which was recently discussed as a potential organic high-temperature superconductor exhibiting a transition temperature in the order of 120 K under strong potassium doping. Although the mechanism driving the remarkable transition temperature remains under debate, we argue that the density of states, reflecting the electronic structure of a material, might serve as a crucial ingredient for the observed high Tc. To provide candidates which might exhibit comparable properties, we present 15 purely organic materials with similar features to p-terphenyl within the electronic structure, which also tend to have structural similarities with p-terphenyl such as space group symmetries, chemical composition, and molecular structure. The experimental verification of these candidates might lead to a better understanding of the underlying mechanism in case similar superconducting properties are revealed.

DFT and TD-DFT calculations of metallotetraphenylporphyrin and metallotetraphenylporphyrin fullerene complexes as potential dye sensitizers for solar cells

NASA Astrophysics Data System (ADS)

El Mahdy, A. M.; Halim, Shimaa Abdel; Taha, H. O.

2018-05-01

Density functional theory (DFT) and time-dependent DFT calculations have been employed to model metallotetraphenylporphyrin dyes and metallotetraphenylporphyrin -fullerene complexes in order to investigate the geometries, electronic structures, the density of states, non-linear optical properties (NLO), IR-vis spectra, molecular electrostatic potential contours, and electrophilicity. To calculate the excited states of the tetraphenyl porphyrin analogs, time-dependent density functional theory (TD-DFT) are used. Their UV-vis spectra were also obtained and a comparison with available experimental and theoretical results is included. The results reveal that the metal and the tertiary butyl groups of the dyes are electron donors, and the tetraphenylporphyrin rings are electron acceptors. The HOMOs of the dyes fall within the (TiO2)60 and Ti38O76 band gaps and support the issue of typical interfacial electron transfer reaction. The resulting potential drop of Mn-TPP-C60 increased by ca. 3.50% under the effect of the tertiary butyl groups. The increase in the potential drop indicates that the tertiary butyl complexes could be a better choice for the strong operation of the molecular rectifiers. The introduction of metal atom and tertiary butyl groups to the tetraphenyl porphyrin moiety leads to a stronger response to the external electric field and induces higher photo-to-current conversion efficiency. This also shifts the absorption in the dyes and makes them potential candidates for harvesting light in the entire visible and near IR region for photovoltaic applications.

Electron energy distribution function in the divertor region of the COMPASS tokamak during neutral beam injection heating

NASA Astrophysics Data System (ADS)

Hasan, E.; Dimitrova, M.; Havlicek, J.; Mitošinková, K.; Stöckel, J.; Varju, J.; Popov, Tsv K.; Komm, M.; Dejarnac, R.; Hacek, P.; Panek, R.; the COMPASS Team

2018-02-01

This paper presents the results from swept probe measurements in the divertor region of the COMPASS tokamak in D-shaped, L-mode discharges, with toroidal magnetic field BT = 1.15 T, plasma current Ip = 180 kA and line-average electron densities varying from 2 to 8×1019 m-3. Using neutral beam injection heating, the electron energy distribution function is studied before and during the application of the beam. The current-voltage characteristics data are processed using the first-derivative probe technique. This technique allows one to evaluate the plasma potential and the real electron energy distribution function (respectively, the electron temperatures and densities). At the low average electron density of 2×1019 m-3, the electron energy distribution function is bi-Maxwellian with a low-energy electron population with temperatures 4-6 eV and a high-energy electron group 12-25 eV. As the line-average electron density is increased, the electron temperatures decrease. At line-average electron densities above 7×1019 m-3, the electron energy distribution function is found to be Maxwellian with a temperature of 6-8.5 eV. The effect of the neutral beam injection heating power in the divertor region is also studied.

Optical Response of Warm Dense Matter Using Real-Time Electron Dynamics

NASA Astrophysics Data System (ADS)

Baczewski, Andrew; Shulenburger, Luke; Desjarlais, Michael; Magyar, Rudolph

2014-03-01

The extreme temperatures and solid-like densities in warm dense matter present a unique challenge for theory, wherein neither conventional models from condensed matter nor plasma physics capture all of the relevant phenomenology. While Kubo-Greenwood DFT calculations have proven capable of reproducing optical properties of WDM, they require a significant number of virtual orbitals to reach convergence due to their perturbative nature. Real-time TDDFT presents a complementary framework with a number of computationally favorable properties, including reduced cost complexity and better scalability, and has been used to reproduce the optical response of finite and ordered extended systems. We will describe the use of Ehrenfest-TDDFT to evolve coupled electron-nuclear dynamics in WDM systems, and the subsequent evaluation of optical response functions from the real-time electron dynamics. The advantages and disadvantages of this approach will be discussed relative to the current state-of-the-art. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Security Administration under contract DE-AC04-94AL85000.

Device and method for imploding a microsphere with a fast liner

DOEpatents

Thode, Lester E.

1981-01-01

A device and method for relativistic electron beam heating of a high-density plasma in a small localized region. A relativistic electron beam generator or accelerator produces a high-voltage electron beam which propagates along a vacuum drift tube and is modulated to initiate electron bunching within the beam. The beam is then directed through a low-density gas chamber which provides isolation between the vacuum modulator and the relativistic electron beam target. The relativistic beam is then applied to a high-density target plasma which typically comprises DT, DD, hydrogen boron or similar thermonuclear gas at a density of 10.sup.17 to 10.sup.20 electrons per cubic centimeter. The target gas is ionized prior to application of the electron beam by means of a laser or other preionization source to form a plasma. Utilizing a relativistic electron beam with an individual particle energy exceeding 3 MeV, classical scattering by relativistic electrons passing through isolation foils is negligible. As a result, relativistic streaming instabilities are initiated within the high-density target plasma causing the relativistic electron beam to efficiently deposit its energy and momentum into a small localized region of the high-density plasma target. Fast liners disposed in the high-density target plasma are explosively or ablatively driven to implosion by a heated annular plasma surrounding the fast liner generated by an annular relativistic electron beam. An azimuthal magnetic field produced by axial current flow in the annular plasma, causes the energy in the heated annular plasma to converge on the fast liner to drive the fast liner to implode a microsphere.

Quantitative contribution of molecular orbitals to hydrogen bonding in a water dimer: Electron density projected integral (EDPI) analysis

NASA Astrophysics Data System (ADS)

Zhang, Zhiyuan; Jiang, Wanrun; Wang, Bo; Wang, Zhigang

2017-06-01

We introduce the orbital-resolved electron density projected integral (EDPI) along the H-bond in the real space to quantitatively investigate the specific contribution from the molecular orbitals (MOs) aspect in (H2O)2. Calculation results show that, the electronic occupied orbital (HOMO-4) of (H2O)2 accounts for about surprisingly 40% of the electron density at the bond critical point. Moreover, the electronic density difference analysis visualizes the electron accumulating effect of the orbital interaction within the H-bond between water molecules, supporting its covalent-like character. Our work expands the understanding of H-bond with specific contributions from certain MOs.

2D microwave imaging reflectometer electronics.

PubMed

Spear, A G; Domier, C W; Hu, X; Muscatello, C M; Ren, X; Tobias, B J; Luhmann, N C

2014-11-01

A 2D microwave imaging reflectometer system has been developed to visualize electron density fluctuations on the DIII-D tokamak. Simultaneously illuminated at four probe frequencies, large aperture optics image reflections from four density-dependent cutoff surfaces in the plasma over an extended region of the DIII-D plasma. Localized density fluctuations in the vicinity of the plasma cutoff surfaces modulate the plasma reflections, yielding a 2D image of electron density fluctuations. Details are presented of the receiver down conversion electronics that generate the in-phase (I) and quadrature (Q) reflectometer signals from which 2D density fluctuation data are obtained. Also presented are details on the control system and backplane used to manage the electronics as well as an introduction to the computer based control program.

A tunable electron beam source using trapping of electrons in a density down-ramp in laser wakefield acceleration.

PubMed

Ekerfelt, Henrik; Hansson, Martin; Gallardo González, Isabel; Davoine, Xavier; Lundh, Olle

2017-09-25

One challenge in the development of laser wakefield accelerators is to demonstrate sufficient control and reproducibility of the parameters of the generated bunches of accelerated electrons. Here we report on a numerical study, where we demonstrate that trapping using density down-ramps allows for tuning of several electron bunch parameters by varying the properties of the density down-ramp. We show that the electron bunch length is determined by the difference in density before and after the ramp. Furthermore, the transverse emittance of the bunch is controlled by the steepness of the ramp. Finally, the amount of trapped charge depends both on the density difference and on the steepness of the ramp. We emphasize that both parameters of the density ramp are feasible to vary experimentally. We therefore conclude that this tunable electron accelerator makes it suitable for a wide range of applications, from those requiring short pulse length and low emittance, such as the free-electron lasers, to those requiring high-charge, large-emittance bunches to maximize betatron X-ray generation.

Simple and exact approach to the electronic polarization effect on the solvation free energy: formulation for quantum-mechanical/molecular-mechanical system and its applications to aqueous solutions.

PubMed

Takahashi, Hideaki; Omi, Atsushi; Morita, Akihiro; Matubayasi, Nobuyuki

2012-06-07

We present a simple and exact numerical approach to compute the free energy contribution δμ in solvation due to the electron density polarization and fluctuation of a quantum-mechanical solute in the quantum-mechanical/molecular-mechanical (QM/MM) simulation combined with the theory of the energy representation (QM/MM-ER). Since the electron density fluctuation is responsible for the many-body QM-MM interactions, the standard version of the energy representation method cannot be applied directly. Instead of decomposing the QM-MM polarization energy into the pairwise additive and non-additive contributions, we take sum of the polarization energies in the QM-MM interaction and adopt it as a new energy coordinate for the method of energy representation. Then, it is demonstrated that the free energy δμ can be exactly formulated in terms of the energy distribution functions for the solution and reference systems with respect to this energy coordinate. The benchmark tests were performed to examine the numerical efficiency of the method with respect to the changes in the individual properties of the solvent and the solute. Explicitly, we computed the solvation free energy of a QM water molecule in ambient and supercritical water, and also the free-energy change associated with the isomerization reaction of glycine from neutral to zwitterionic structure in aqueous solution. In all the systems examined, it was demonstrated that the computed free energy δμ agrees with the experimental value, irrespective of the choice of the reference electron density of the QM solute. The present method was also applied to a prototype reaction of adenosine 5'-triphosphate hydrolysis where the effect of the electron density fluctuation is substantial due to the excess charge. It was demonstrated that the experimental free energy of the reaction has been accurately reproduced with the present approach.

Kinetic theory for strongly coupled Coulomb systems

NASA Astrophysics Data System (ADS)

Dufty, James; Wrighton, Jeffrey

2018-01-01

The calculation of dynamical properties for matter under extreme conditions is a challenging task. The popular Kubo-Greenwood model exploits elements from equilibrium density-functional theory (DFT) that allow a detailed treatment of electron correlations, but its origin is largely phenomenological; traditional kinetic theories have a more secure foundation but are limited to weak ion-electron interactions. The objective here is to show how a combination of the two evolves naturally from the short-time limit for the generator of the effective single-electron dynamics governing time correlation functions without such limitations. This provides a theoretical context for the current DFT-related approach, the Kubo-Greenwood model, while showing the nature of its corrections. The method is to calculate the short-time dynamics in the single-electron subspace for a given configuration of the ions. This differs from the usual kinetic theory approach in which an average over the ions is performed as well. In this way the effective ion-electron interaction includes strong Coulomb coupling and is shown to be determined from DFT. The correlation functions have the form of the random-phase approximation for an inhomogeneous system but with renormalized ion-electron and electron-electron potentials. The dynamic structure function, density response function, and electrical conductivity are calculated as examples. The static local field corrections in the dielectric function are identified in this way. The current analysis is limited to semiclassical electrons (quantum statistical potentials), so important quantum conditions are excluded. However, a quantization of the kinetic theory is identified for broader application while awaiting its detailed derivation.

Electron density studies of methyl cellobioside

USDA-ARS?s Scientific Manuscript database

Experimental X-ray diffraction crystallography determines the variations in electron density that result from the periodic array of atoms in a crystal. Normally, the positions and type of atom are determined from the electron density based on an approximation that the atoms are spherical. However, t...

Thermal imaging diagnostics of high-current electron beams.

PubMed

Pushkarev, A; Kholodnaya, G; Sazonov, R; Ponomarev, D

2012-10-01

The thermal imaging diagnostics of measuring pulsed electron beam energy density is presented. It provides control of the electron energy spectrum and a measure of the density distribution of the electron beam cross section, the spatial distribution of electrons with energies in the selected range, and the total energy of the electron beam. The diagnostics is based on the thermal imager registration of the imaging electron beam thermal print in a material with low bulk density and low thermal conductivity. Testing of the thermal imaging diagnostics has been conducted on a pulsed electron accelerator TEU-500. The energy of the electrons was 300-500 keV, the density of the electron current was 0.1-0.4 kA/cm(2), the duration of the pulse (at half-height) was 60 ns, and the energy in the pulse was up to 100 J. To register the thermal print, a thermal imager Fluke-Ti10 was used. Testing showed that the sensitivity of a typical thermal imager provides the registration of a pulsed electron beam heat pattern within one pulse with energy density over 0.1 J/cm(2) (or with current density over 10 A/cm(2), pulse duration of 60 ns and electron energy of 400 keV) with the spatial resolution of 0.9-1 mm. In contrast to the method of using radiosensitive (dosimetric) materials, thermal imaging diagnostics does not require either expensive consumables, or plenty of processing time.

Spin-orbit coupling and transport in strongly correlated two-dimensional systems

NASA Astrophysics Data System (ADS)

Huang, Jian; Pfeiffer, L. N.; West, K. W.

2017-05-01

Measuring the magnetoresistance (MR) of ultraclean GaAs two-dimensional holes for a large rs range of 20-50, two striking behaviors in relation to the spin-orbit coupling (SOC) emerge in response to strong electron-electron interaction. First, in exact correspondence to the zero-field metal-to-insulator transition (MIT), the sign of the MR switches from being positive in the metallic regime to being negative in the insulating regime when the carrier density crosses the critical density pc of MIT (rs˜39 ). Second, as the SOC-driven correction Δ ρ to the MR decreases with reducing carrier density (or the in-plane wave vector), it exhibits an upturn in the close proximity just above pc where rs is beyond 30, indicating a substantially enhanced SOC effect. This peculiar behavior echoes with a trend of delocalization long suspected for the SOC-interaction interplay. Meanwhile, for p 40 , in contrast to the common belief that a magnet field enhances Wigner crystallization, the negative MR is likely linked to enhanced interaction.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Raymund, T.D.

Recently, several tomographic techniques for ionospheric electron density imaging have been proposed. These techniques reconstruct a vertical slice image of electron density using total electron content data. The data are measured between a low orbit beacon satellite and fixed receivers located along the projected orbital path of the satellite. By using such tomographic techniques, it may be possible to inexpensively (relative to incoherent scatter techniques) image the ionospheric electron density in a vertical plane several times per day. The satellite and receiver geometry used to measure the total electron content data causes the data to be incomplete; that is, themore » measured data do not contain enough information to completely specify the ionospheric electron density distribution in the region between the satellite and the receivers. A new algorithm is proposed which allows the incorporation of other complementary measurements, such as those from ionosondes, and also includes ways to include a priori information about the unknown electron density distribution in the reconstruction process. The algorithm makes use of two-dimensional basis functions. Illustrative application of this algorithm is made to simulated cases with good results. The technique is also applied to real total electron content (TEC) records collected in Scandinavia in conjunction with the EISCAT incoherent scatter radar. The tomographic reconstructions are compared with the incoherent scatter electron density images of the same region of the ionosphere.« less

Effects of electron pressure anisotropy on current sheet configuration

DOE Office of Scientific and Technical Information (OSTI.GOV)

Artemyev, A. V., E-mail: aartemyev@igpp.ucla.edu; Angelopoulos, V.; Runov, A.

2016-09-15

Recent spacecraft observations in the Earth's magnetosphere have demonstrated that the magnetotail current sheet can be supported by currents of anisotropic electron population. Strong electron currents are responsible for the formation of very thin (intense) current sheets playing the crucial role in stability of the Earth's magnetotail. We explore the properties of such thin current sheets with hot isotropic ions and cold anisotropic electrons. Decoupling of the motions of ions and electrons results in the generation of a polarization electric field. The distribution of the corresponding scalar potential is derived from the electron pressure balance and the quasi-neutrality condition. Wemore » find that electron pressure anisotropy is partially balanced by a field-aligned component of this polarization electric field. We propose a 2D model that describes a thin current sheet supported by currents of anisotropic electrons embedded in an ion-dominated current sheet. Current density profiles in our model agree well with THEMIS observations in the Earth's magnetotail.« less

Time-dependent density functional theory description of total photoabsorption cross sections

NASA Astrophysics Data System (ADS)

Tenorio, Bruno Nunes Cabral; Nascimento, Marco Antonio Chaer; Rocha, Alexandre Braga

2018-02-01

The time-dependent version of the density functional theory (TDDFT) has been used to calculate the total photoabsorption cross section of a number of molecules, namely, benzene, pyridine, furan, pyrrole, thiophene, phenol, naphthalene, and anthracene. The discrete electronic pseudo-spectra, obtained in a L2 basis set calculation were used in an analytic continuation procedure to obtain the photoabsorption cross sections. The ammonia molecule was chosen as a model system to compare the results obtained with TDDFT to those obtained with the linear response coupled cluster approach in order to make a link with our previous work and establish benchmarks.

Diagrammatic expansion for positive density-response spectra: Application to the electron gas

NASA Astrophysics Data System (ADS)

Uimonen, A.-M.; Stefanucci, G.; Pavlyukh, Y.; van Leeuwen, R.

2015-03-01

In a recent paper [Phys. Rev. B 90, 115134 (2014), 10.1103/PhysRevB.90.115134] we put forward a diagrammatic expansion for the self-energy which guarantees the positivity of the spectral function. In this work we extend the theory to the density-response function. We write the generic diagram for the density-response spectrum as the sum of "partitions." In a partition the original diagram is evaluated using time-ordered Green's functions on the left half of the diagram, antitime-ordered Green's functions on the right half of the diagram, and lesser or greater Green's function gluing the two halves. As there exists more than one way to cut a diagram in two halves, to every diagram corresponds more than one partition. We recognize that the most convenient diagrammatic objects for constructing a theory of positive spectra are the half-diagrams. Diagrammatic approximations obtained by summing the squares of half-diagrams do indeed correspond to a combination of partitions which, by construction, yield a positive spectrum. We develop the theory using bare Green's functions and subsequently extend it to dressed Green's functions. We further prove a connection between the positivity of the spectral function and the analytic properties of the polarizability. The general theory is illustrated with several examples and then applied to solve the long-standing problem of including vertex corrections without altering the positivity of the spectrum. In fact already the first-order vertex diagram, relevant to the study of gradient expansion, Friedel oscillations, etc., leads to spectra which are negative in certain frequency domain. We find that the simplest approximation to cure this deficiency is given by the sum of the zeroth-order bubble diagram, the first-order vertex diagram, and a partition of the second-order ladder diagram. We evaluate this approximation in the three-dimensional homogeneous electron gas and show the positivity of the spectrum for all frequencies and densities.

K- and L-edge X-ray absorption spectrum calculations of closed-shell carbon, silicon, germanium, and sulfur compounds using damped four-component density functional response theory.

PubMed

Fransson, Thomas; Burdakova, Daria; Norman, Patrick

2016-05-21

X-ray absorption spectra of carbon, silicon, germanium, and sulfur compounds have been investigated by means of damped four-component density functional response theory. It is demonstrated that a reliable description of relativistic effects is obtained at both K- and L-edges. Notably, an excellent agreement with experimental results is obtained for L2,3-spectra-with spin-orbit effects well accounted for-also in cases when the experimental intensity ratio deviates from the statistical one of 2 : 1. The theoretical results are consistent with calculations using standard response theory as well as recently reported real-time propagation methods in time-dependent density functional theory, and the virtues of different approaches are discussed. As compared to silane and silicon tetrachloride, an anomalous error in the absolute energy is reported for the L2,3-spectrum of silicon tetrafluoride, amounting to an additional spectral shift of ∼1 eV. This anomaly is also observed for other exchange-correlation functionals, but it is seen neither at other silicon edges nor at the carbon K-edge of fluorine derivatives of ethene. Considering the series of molecules SiH4-XFX with X = 1, 2, 3, 4, a gradual divergence from interpolated experimental ionization potentials is observed at the level of Kohn-Sham density functional theory (DFT), and to a smaller extent with the use of Hartree-Fock. This anomalous error is thus attributed partly to difficulties in correctly emulating the electronic structure effects imposed by the very electronegative fluorines, and partly due to inconsistencies in the spurious electron self-repulsion in DFT. Substitution with one, or possibly two, fluorine atoms is estimated to yield small enough errors to allow for reliable interpretations and predictions of L2,3-spectra of more complex and extended silicon-based systems.

Possible explanation of the solar-neutrino puzzle

NASA Technical Reports Server (NTRS)

Bethe, H. A.

1986-01-01

A new derivation of the Mikheyev and Smirnov (1985) mechanism for the conversion of electron neutrinos into mu neutrinos when traversing the sun is presented, and various hypotheses set forth. It is assumed that this process is responsible for the detection of fewer solar neutrinos than expected, with neutrinos below a minimum energy, E(m), being undetectable. E(m) is found to be about 6 MeV, and the difference of the squares of the respective neutrino masses is calculated to be 6 X 10 to the - 5th sq eV. A restriction on the neutrino mixing angle is assumed such that the change of density near the crossing point is adiabatic. It is predicted that no resonance conversion of neutrinos will occur in the dense core of supernovae, but conversion of electron neutrinos to mu neutrinos will occur as they escape outward through a density region around 100.

Nonlinear waves and shocks in relativistic two-fluid hydrodynamics

NASA Astrophysics Data System (ADS)

Haim, L.; Gedalin, M.; Spitkovsky, A.; Krasnoselskikh, V.; Balikhin, M.

2012-06-01

Relativistic shocks are present in a number of objects where violent processes are accompanied by relativistic outflows of plasma. The magnetization parameter σ = B2/4πnmc2 of the ambient medium varies in wide range. Shocks with low σ are expected to substantially enhance the magnetic fields in the shock front. In non-relativistic shocks the magnetic compression is limited by nonlinear effects related to the deceleration of flow. Two-fluid analysis of perpendicular relativistic shocks shows that the nonlinearities are suppressed for σ<<1 and the magnetic field reaches nearly equipartition values when the magnetic energy density is of the order of the ion energy density, Beq2 ~ 4πnmic2γ. A large cross-shock potential eφ/mic2γ0 ~ B2/Beq2 develops across the electron-ion shock front. This potential is responsible for electron energization.

Empirical Storm-Time Correction to the International Reference Ionosphere Model E-Region Electron and Ion Density Parameterizations Using Observations from TIMED/SABER

NASA Technical Reports Server (NTRS)

Mertens, Christoper J.; Winick, Jeremy R.; Russell, James M., III; Mlynczak, Martin G.; Evans, David S.; Bilitza, Dieter; Xu, Xiaojing

2007-01-01

The response of the ionospheric E-region to solar-geomagnetic storms can be characterized using observations of infrared 4.3 micrometers emission. In particular, we utilize nighttime TIMED/SABER measurements of broadband 4.3 micrometers limb emission and derive a new data product, the NO+(v) volume emission rate, which is our primary observation-based quantity for developing an empirical storm-time correction the IRI E-region electron density. In this paper we describe our E-region proxy and outline our strategy for developing the empirical storm model. In our initial studies, we analyzed a six day storm period during the Halloween 2003 event. The results of this analysis are promising and suggest that the ap-index is a viable candidate to use as a magnetic driver for our model.

Compton scattering studies and electronic properties of BaTiO3

NASA Astrophysics Data System (ADS)

Meena, Seema Kumari; Bapna, Komal; Heda, N. L.; Ahuja, B. L.

2018-04-01

We present the experimental momentum density of BaTiO3 measured using 20 Ci 137Cs Compton spectrometer. The experimental Compton profile (CP) has been compared with the linear combination of atomic orbitals (LCAO) based theoretical profiles for various exchange-correlation potentials. It is found that LCAO-B3PW based CP gives a better agreement with experiment than other theoretical profiles. We have also deduced the energy bands and density of states (DOS) for BaTiO3 using LCAO-B3PW scheme. The energy bands and DOS suggest an indirect band gap in the system arising due to O-2p states of valence band and Ti-3d states of conduction band. Peculiar electronic response of this system is found to be mainly due to hybridized states of Ba-5p/5s and O-2p orbitals.

Time-dependent broken-symmetry density functional theory simulation of the optical response of entangled paramagnetic defects: Color centers in lithium fluoride

NASA Astrophysics Data System (ADS)

Janesko, Benjamin G.

2018-02-01

Parameter-free atomistic simulations of entangled solid-state paramagnetic defects may aid in the rational design of devices for quantum information science. This work applies time-dependent density functional theory (TDDFT) embedded-cluster simulations to a prototype entangled-defect system, namely two adjacent singlet-coupled F color centers in lithium fluoride. TDDFT calculations accurately reproduce the experimental visible absorption of both isolated and coupled F centers. The most accurate results are obtained by combining spin symmetry breaking to simulate strong correlation, a large fraction of exact (Hartree-Fock-like) exchange to minimize the defect electrons' self-interaction error, and a standard semilocal approximation for dynamical correlations between the defect electrons and the surrounding ionic lattice. These results motivate application of two-reference correlated ab initio approximations to the M-center, and application of TDDFT in parameter-free simulations of more complex entangled paramagnetic defect architectures.

Structural, electronic, mechanical, and dynamical properties of graphene oxides: A first principles study

NASA Astrophysics Data System (ADS)

Dabhi, Shweta D.; Gupta, Sanjay D.; Jha, Prafulla K.

2014-05-01

We report the results of a theoretical study on the structural, electronic, mechanical, and vibrational properties of some graphene oxide models (GDO, a-GMO, z-GMO, ep-GMO and mix-GMO) at ambient pressure. The calculations are based on the ab-initio plane-wave pseudo potential density functional theory, within the generalized gradient approximations for the exchange and correlation functional. The calculated values of lattice parameters, bulk modulus, and its first order pressure derivative are in good agreement with other reports. A linear response approach to the density functional theory is used to derive the phonon frequencies. We discuss the contribution of the phonons in the dynamical stability of graphene oxides and detailed analysis of zone centre phonon modes in all the above mentioned models. Our study demonstrates a wide range of energy gap available in the considered models of graphene oxide and hence the possibility of their use in nanodevices.

Amplitude fluctuations driven by the density of electron pairs within nanosize granular structures inside strongly disordered superconductors: evidence for a shell-like effect.

PubMed

Ghosh, Sanjib; Mandal, Sudhansu S

2013-11-15

Motivated by the recent observation of the shell effect in a nanoscale pure superconductor by Bose et al. [Nat. Mater. 9, 550 (2010)], we explore the possible shell-like effect in a strongly disordered superconductor as it is known to produce nanosize superconducting puddles (SPs). We find a remarkable change in the texture of the pairing amplitudes that is responsible for forming the SP, upon monotonic tuning of the average electron density, , and keeping the disorder landscape unaltered. Both the spatially averaged pairing amplitude and the quasiparticle excitation gap oscillate with . This oscillation is due to a rapid change in the low-lying quasiparticle energy spectra and thereby a change in the shapes and positions of the SPs. We establish a correlation between the formation of SPs and the shell-like effect. The experimental consequences of our theory are also discussed.

Response of the Martian ionosphere to solar activity including SEPs and ICMEs in a two-week period starting on 25 February 2015

NASA Astrophysics Data System (ADS)

Duru, F.; Gurnett, D. A.; Morgan, D. D.; Halekas, J.; Frahm, R. A.; Lundin, R.; Dejong, W.; Ertl, C.; Venable, A.; Wilkinson, C.; Fraenz, M.; Nemec, F.; Connerney, J. E. P.; Espley, J. R.; Larson, D.; Winningham, J. D.; Plaut, J.; Mahaffy, P. R.

2017-10-01

In a two-week period between February and March of 2015, a series of interplanetary coronal mass ejections (ICMEs) and solar energetic particle (SEP) events encountered Mars. The interactions were observed by several spacecraft, including Mars Express (MEX), Mars Atmosphere and Volatile Evolution Mission (MAVEN), and Mars Odyssey (MO). The ICME disturbances were characterized by an increase in ion speed, plasma temperature, magnetic field magnitude, and energetic electron flux. Furthermore, increased solar wind density and speeds, as well as unusually high local electron densities and high flow velocities were detected on the nightside at high altitudes during the March 8 event. These effects are thought to be due to the transport of ionospheric plasma away from Mars. In the deep nightside, the peak ionospheric electron density at the periapsis of MEX shows a substantial increase, reaching number densities about 2.7 × 104 cm-3 during the second ICME in the deep nightside. This corresponds to an increase in the MO High-Energy Neutron Detector flux suggesting an increase in the ionization of the neutral atmosphere due to the high intensity of charged particles. Measurements of the SEP fluxs show a substantial enhancement before the shock of a fourth ICME causing impact ionization and absorption of the surface echo intensity which drops to the noise levels, below 10-15 V2m-2 Hz-1 from values of about 2 × 10-14 V2m-2 Hz-1. Moreover, the peak ionospheric density exhibits a discrete enhancement over a period of about 30 h around the same location, which may be due to impact ionization. Ion escape rates at this time are estimated to be in the order of 1025 to 1026 s-1.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Verheest, Frank, E-mail: frank.verheest@ugent.be; School of Chemistry and Physics, University of KwaZulu-Natal, Durban 4000; Hellberg, Manfred A., E-mail: hellberg@ukzn.ac.za

The propagation of arbitrary amplitude electron-acoustic solitons and double layers is investigated in a plasma containing cold positive ions, cool adiabatic and hot isothermal electrons, with the retention of full inertial effects for all species. For analytical tractability, the resulting Sagdeev pseudopotential is expressed in terms of the hot electron density, rather than the electrostatic potential. The existence domains for Mach numbers and hot electron densities clearly show that both rarefactive and compressive solitons can exist. Soliton limitations come from the cool electron sonic point, followed by the hot electron sonic point, until a range of rarefactive double layers occurs.more » Increasing the relative cool electron density further yields a switch to compressive double layers, which ends when the model assumptions break down. These qualitative results are but little influenced by variations in compositional parameters. A comparison with a Boltzmann distribution for the hot electrons shows that only the cool electron sonic point limit remains, giving higher maximum Mach numbers but similar densities, and a restricted range in relative hot electron density before the model assumptions are exceeded. The Boltzmann distribution can reproduce neither the double layer solutions nor the switch in rarefactive/compressive character or negative/positive polarity.« less

Talbot-Lau x-ray deflectometer electron density diagnostic for laser and pulsed power high energy density plasma experiments (invited).

PubMed

Valdivia, M P; Stutman, D; Stoeckl, C; Mileham, C; Begishev, I A; Theobald, W; Bromage, J; Regan, S P; Klein, S R; Muñoz-Cordovez, G; Vescovi, M; Valenzuela-Villaseca, V; Veloso, F

2016-11-01

Talbot-Lau X-ray deflectometry (TXD) has been developed as an electron density diagnostic for High Energy Density (HED) plasmas. The technique can deliver x-ray refraction, attenuation, elemental composition, and scatter information from a single Moiré image. An 8 keV Talbot-Lau interferometer was deployed using laser and x-pinch backlighters. Grating survival and electron density mapping were demonstrated for 25-29 J, 8-30 ps laser pulses using copper foil targets. Moiré pattern formation and grating survival were also observed using a copper x-pinch driven at 400 kA, ∼1 kA/ns. These results demonstrate the potential of TXD as an electron density diagnostic for HED plasmas.

Talbot-Lau X-ray Deflectometer electron density diagnostic for laser and pulsed power high energy density plasma experiments

DOE PAGES

Valdivia, M. P.; Stutman, D.; Stoeckl, C.; ...

2016-04-21

Talbot-Lau X-ray Deflectometry has been developed as an electron density diagnostic for High Energy Density plasmas. The technique can deliver x-ray refraction, attenuation, elemental composition, and scatter information from a single Moiré image. An 8 keV Talbot-Lau interferometer was deployed using laser and x-pinch backlighters. Grating survival and electron density mapping was demonstrated for 25-29 J, 8-30 ps laser pulses using copper foil targets. Moire pattern formation and grating survival was also observed using a copper x-pinch driven at 400 kA, ~1 kA/ns. Lastly, these results demonstrate the potential of TXD as an electron density diagnostic for HED plasmas.

Tracing the Fingerprint of Chemical Bonds within the Electron Densities of Hydrocarbons: A Comparative Analysis of the Optimized and the Promolecule Densities.

PubMed

Keyvani, Zahra Alimohammadi; Shahbazian, Shant; Zahedi, Mansour

2016-10-18

The equivalence of the molecular graphs emerging from the comparative analysis of the optimized and the promolecule electron densities in two hundred and twenty five unsubstituted hydrocarbons was recently demonstrated [Keyvani et al. Chem. Eur. J. 2016, 22, 5003]. Thus, the molecular graph of an optimized molecular electron density is not shaped by the formation of the C-H and C-C bonds. In the present study, to trace the fingerprint of the C-H and C-C bonds in the electron densities of the same set of hydrocarbons, the amount of electron density and its Laplacian at the (3, -1) critical points associated with these bonds are derived from both optimized and promolecule densities, and compared in a newly proposed comparative analysis. The analysis not only conforms to the qualitative picture of the electron density build up between two atoms upon formation of a bond in between, but also quantifies the resulting accumulation of the electron density at the (3, -1) critical points. The comparative analysis also reveals a unified mode of density accumulation in the case of 2318 studied C-H bonds, but various modes of density accumulation are observed in the case of 1509 studied C-C bonds and they are classified into four groups. The four emerging groups do not always conform to the traditional classification based on the bond orders. Furthermore, four C-C bonds described as exotic bonds in previous studies, for example the inverted C-C bond in 1,1,1-propellane, are naturally distinguished from the analysis. © 2016 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

The effects of intragrain defects on the local photoresponse of polycrystalline silicon solar cells

NASA Astrophysics Data System (ADS)

Inoue, N.; Wilmsen, C. W.; Jones, K. A.

1981-02-01

Intragrain defects in Wacker cast and Monsanto zone-refined polycrystalline silicon materials were investigated using the electron-beam-induced current (EBIC) technique. The EBIC response maps were compared with etch pit, local diffusion length and local photoresponse measurements. It was determined that the Wacker polycrystalline silicon has a much lower density of defects than does the Monsanto polycrystalline silicon and that most of the defects in the Wacker material are not active recombination sites. A correlation was found between the recombination site density, as determined by EBIC, and the local diffusion length. It is shown that a large density of intragrain recombination sites greatly reduces the minority carrier diffusion length and thus can significantly reduce the photoresponse of solar cells.

Modern Possibilities for Calculating Some Properties of Molecules and Crystals from the Experimental Electron Density

DOE Office of Scientific and Technical Information (OSTI.GOV)

Stash, A.I.; Tsirelson, V.G.

2005-03-01

Methods for calculating some properties of molecules and crystals from the electron density reconstructed from a precise X-ray diffraction experiment using the multipole model are considered. These properties include, on the one hand, the characteristics of the electron density and the inner-crystal electrostatic field and, on the other hand, the local electronic energies (kinetic, potential, total), the exchange energy density, the electron-pair localization function, the localized-orbital locator, the effective crystal potential, and others. It is shown that the integration of these characteristics over pseudoatomic volumes bounded by the surfaces of the zero flux of the electron density gradient makes itmore » possible to characterize directly from an experiment the properties of molecules and crystals in terms of the atomic contributions. The computer program WinXPRO2004, realizing these possibilities, is briefly described.« less

Sensing Responses Based on Transfer Characteristics of InAs Nanowire Field-Effect Transistors

PubMed Central

Savelyev, Igor; Blumin, Marina; Wang, Shiliang; Ruda, Harry E.

2017-01-01

Nanowire-based field-effect transistors (FETs) have demonstrated considerable promise for a new generation of chemical and biological sensors. Indium arsenide (InAs), by virtue of its high electron mobility and intrinsic surface accumulation layer of electrons, holds properties beneficial for creating high performance sensors that can be used in applications such as point-of-care testing for patients diagnosed with chronic diseases. Here, we propose devices based on a parallel configuration of InAs nanowires and investigate sensor responses from measurements of conductance over time and FET characteristics. The devices were tested in controlled concentrations of vapour containing acetic acid, 2-butanone and methanol. After adsorption of analyte molecules, trends in the transient current and transfer curves are correlated with the nature of the surface interaction. Specifically, we observed proportionality between acetic acid concentration and relative conductance change, off current and surface charge density extracted from subthreshold behaviour. We suggest the origin of the sensing response to acetic acid as a two-part, reversible acid-base and redox reaction between acetic acid, InAs and its native oxide that forms slow, donor-like states at the nanowire surface. We further describe a simple model that is able to distinguish the occurrence of physical versus chemical adsorption by comparing the values of the extracted surface charge density. These studies demonstrate that InAs nanowires can produce a multitude of sensor responses for the purpose of developing next generation, multi-dimensional sensor applications. PMID:28714903

Topology of the electron density of d0 transition metal compounds at subatomic resolution.

PubMed

Batke, Kilian; Eickerling, Georg

2013-11-14

Accurate X-ray diffraction experiments allow for a reconstruction of the electron density distribution of solids and molecules in a crystal. The basis for the reconstruction of the electron density is in many cases a multipolar expansion of the X-ray scattering factors in terms of spherical harmonics, a so-called multipolar model. This commonly used ansatz splits the total electron density of each pseudoatom in the crystal into (i) a spherical core, (ii) a spherical valence, and (iii) a nonspherical valence contribution. Previous studies, for example, on diamond and α-silicon have already shown that this approximation is no longer valid when ultrahigh-resolution diffraction data is taken into account. We report here the results of an analysis of the calculated electron density distribution in the d(0) transition metal compounds [TMCH3](2+) (TM = Sc, Y, and La) at subatomic resolution. By a detailed molecular orbital analysis, it is demonstrated that due to the radial nodal structure of the 3d, 4d, and 5d orbitals involved in the TM-C bond formation a significant polarization of the electron density in the inner electronic shells of the TM atoms is observed. We further show that these polarizations have to be taken into account by an extended multipolar model in order to recover accurate electron density distributions from high-resolution structure factors calculated for the title compounds.

Use of total electron content data to analyze ionosphere electron density gradients

NASA Astrophysics Data System (ADS)

Nava, B.; Radicella, S. M.; Leitinger, R.; Coïsson, P.

In the presence of electron density gradients the thin shell approximation for the ionosphere, used together with a simple mapping function to convert slant total electron content (TEC) to vertical TEC, could lead to TEC conversion errors. These "mapping function errors" can therefore be used to detect the electron density gradients in the ionosphere. In the present work GPS derived slant TEC data have been used to investigate the effects of the electron density gradients in the middle and low latitude ionosphere under geomagnetic quiet and disturbed conditions. In particular the data corresponding to the geographic area of the American Sector for the days 5-7 April 2000 have been used to perform a complete analysis of mapping function errors based on the "coinciding pierce point technique". The results clearly illustrate the electron density gradient effects according to the locations considered and to the actual levels of disturbance of the ionosphere. In addition, the possibility to assess an ionospheric shell height able to minimize the mapping function errors has been verified.

Effect of electron-phonon coupling on the superconducting transition temperature in dodecaboride superconductors: A comparison of LuB12 with ZrB12

NASA Astrophysics Data System (ADS)

Teyssier, J.; Lortz, R.; Petrovic, A.; van der Marel, D.; Filippov, V.; Shitsevalova, N.

2008-10-01

We report a detailed study of specific heat, electrical resistivity, and optical spectroscopy in the superconducting boride LuB12 (Tc=0.4K) , and compare it to the higher Tc compound ZrB12 (Tc=6K) . Both compounds have the same structure based on enclosed metallic Lu or Zr ions in oversized boron cages. The infrared reflectivity and ellipsometry in the visible range allow us to extract the optical conductivity from 6 meV to 4 eV in the normal state from 20 to 280 K. By extracting the superconducting properties, phonon density of states, and electron-phonon coupling function from these measurements, we discuss the important factors governing Tc and explain the difference between the two compounds. The phonon density of states seems to be insignificantly modified by substitution of Zr with Lu. However, the soft vibrations of the metal ions in boron cages, responsible for the relatively high Tc in ZrB12 , have almost no contribution to the electron-phonon coupling in LuB12 .

Effects of B site doping on electronic structures of InNbO4 based on hybrid density functional calculations

NASA Astrophysics Data System (ADS)

Lu, M. F.; Zhou, C. P.; Li, Q. Q.; Zhang, C. L.; Shi, H. F.

2018-01-01

In order to improve the photocatalytic activity under visible-light irradiation, we adopted first principle calculations based on density functional theory (DFT) to calculate the electronic structures of B site transition metal element doped InNbO4. The results indicated that the complete hybridization of Nb 4d states and some Ti 3d states contributed to the new conduction band of Ti doped InNbO4, barely changing the position of band edge. For Cr doping, some localized Cr 3d states were introduced into the band gap. Nonetheless, the potential of localized levels was too positive to cause visible-light reaction. When it came to Cu doping, the band gap was almost same with that of InNbO4 as well as some localized Cu 3d states appeared above the top of VB. The introduction of localized energy levels benefited electrons to migrate from valence band (VB) to conduction band (CB) by absorbing lower energy photons, realizing visible-light response.

Pairing from dynamically screened Coulomb repulsion in bismuth

NASA Astrophysics Data System (ADS)

Ruhman, Jonathan; Lee, Patrick A.

2017-12-01

Recently, Prakash et al. have discovered bulk superconductivity in single crystals of bismuth, which is a semimetal with extremely low carrier density. At such low density, we argue that conventional electron-phonon coupling is too weak to be responsible for the binding of electrons into Cooper pairs. We study a dynamically screened Coulomb interaction with effective attraction generated on the scale of the collective plasma modes. We model the electronic states in bismuth to include three Dirac pockets with high velocity and one hole pocket with a significantly smaller velocity. We find a weak-coupling instability, which is greatly enhanced by the presence of the hole pocket. Therefore we argue that bismuth is the first material to exhibit superconductivity driven by retardation effects of Coulomb repulsion alone. By using realistic parameters for bismuth we find that the acoustic plasma mode does not play the central role in pairing. We also discuss a matrix element effect, resulting from the Dirac nature of the conduction band, which may affect Tc in the s -wave channel without breaking time-reversal symmetry.

Tempo-spatially resolved dynamics of elec- trons and holes in bilayer MoS2 -WS2

NASA Astrophysics Data System (ADS)

Galicia-Hernandez, J. M.; Turkowski, V.; Hernandez-Cocoletzi, G.; Rahman, T. S.

We have performed a Density-Matrix Time-Dependent Density-Functional Theory analysis of the response of bilayer MoS2-WS2 to external laser-pulse perturbations. Time-resolved study of the dynamics of electrons and holes, including formation and dissociation of strongly-bound intra- and inter-layer excitonic states, shows that the experimentally observed ultrafast inter-layer MoS2 to WS2 migration of holes may be attributed to unusually large delocalization of the hole state which extends far into the inter-layer region. We also argue that the velocity of the hole transfer may be further enhanced by its interaction with transfer phonon modes. We analyze other possible consequences of the hole delocalization in the system, including reduction of the effects of the electron-electron and hole-hole repulsion in the trions and biexcitons as compared to that in the monolayers Work supported in part by DOE Grant No. DOE-DE-FG02-07ER46354 and by CONACYT Scholarship No. 23210 (J.M.G.H.).

Plasmon Modes of Graphene Nanoribbons with Periodic Planar Arrangements

NASA Astrophysics Data System (ADS)

Vacacela Gomez, C.; Pisarra, M.; Gravina, M.; Pitarke, J. M.; Sindona, A.

2016-09-01

Among their amazing properties, graphene and related low-dimensional materials show quantized charge-density fluctuations—known as plasmons—when exposed to photons or electrons of suitable energies. Graphene nanoribbons offer an enhanced tunability of these resonant modes, due to their geometrically controllable band gaps. The formidable effort made over recent years in developing graphene-based technologies is however weakened by a lack of predictive modeling approaches that draw upon available ab initio methods. An example of such a framework is presented here, focusing on narrow-width graphene nanoribbons, organized in periodic planar arrays. Time-dependent density-functional calculations reveal unprecedented plasmon modes of different nature at visible to infrared energies. Specifically, semimetallic (zigzag) nanoribbons display an intraband plasmon following the energy-momentum dispersion of a two-dimensional electron gas. Semiconducting (armchair) nanoribbons are instead characterized by two distinct intraband and interband plasmons, whose fascinating interplay is extremely responsive to either injection of charge carriers or increase in electronic temperature. These oscillations share some common trends with recent nanoinfrared imaging of confined edge and surface plasmon modes detected in graphene nanoribbons of 100-500 nm width.

X-ray Thomson Scattering in Warm Dense Matter without the Chihara Decomposition.

PubMed

Baczewski, A D; Shulenburger, L; Desjarlais, M P; Hansen, S B; Magyar, R J

2016-03-18

X-ray Thomson scattering is an important experimental technique used to measure the temperature, ionization state, structure, and density of warm dense matter (WDM). The fundamental property probed in these experiments is the electronic dynamic structure factor. In most models, this is decomposed into three terms [J. Chihara, J. Phys. F 17, 295 (1987)] representing the response of tightly bound, loosely bound, and free electrons. Accompanying this decomposition is the classification of electrons as either bound or free, which is useful for gapped and cold systems but becomes increasingly questionable as temperatures and pressures increase into the WDM regime. In this work we provide unambiguous first principles calculations of the dynamic structure factor of warm dense beryllium, independent of the Chihara form, by treating bound and free states under a single formalism. The computational approach is real-time finite-temperature time-dependent density functional theory (TDDFT) being applied here for the first time to WDM. We compare results from TDDFT to Chihara-based calculations for experimentally relevant conditions in shock-compressed beryllium.

On the Foundation of Equipartition in Supernova Remnants

NASA Astrophysics Data System (ADS)

Urošević, Dejan; Pavlović, Marko Z.; Arbutina, Bojan

2018-03-01

A widely accepted paradigm is that equipartition (eqp) between the energy density of cosmic rays (CRs) and the energy density of the magnetic field cannot be sustained in supernova remnants (SNRs). However, our 3D hydrodynamic supercomputer simulations, coupled with a nonlinear diffusive shock acceleration model, provide evidence that eqp may be established at the end of the Sedov phase of evolution in which most SNRs spend the longest portions of their lives. We introduce the term “constant partition” for any constant ratio between the CR energy density and the energy density of the magnetic field in an SNR, while the term “equipartition” should be reserved for the case of approximately the same values of the energy density (also, it is constant partition in the order of magnitude) of ultra-relativistic electrons only (or CRs in total) and the energy density of the magnetic field. Our simulations suggest that this approximate constant partition exists in all but the youngest SNRs. We speculate that since evolved SNRs at the end of the Sedov phase of evolution can reach eqp between CRs and magnetic fields, they may be responsible for initializing this type of eqp in the interstellar medium. Additionally, we show that eqp between the electron component of CRs and the magnetic field may be used for calculating the magnetic field strength directly from observations of synchrotron emission from SNRs. The values of magnetic field strengths in SNRs given here are approximately 2.5 times lower than values calculated by Arbutina et al.

Experimental investigation of mode transitions in asymmetric capacitively coupled radio-frequency Ne and CF4 plasmas

NASA Astrophysics Data System (ADS)

Liu, Gang-Hu; Liu, Yong-Xin; Bai, Li-Shui; Zhao, Kai; Wang, You-Nian

2018-02-01

The dependence of the electron density and the emission intensity on external parameters during the transitions of the electron power absorption mode is experimentally studied in asymmetric electropositive (neon) and electronegative (CF4) capacitively coupled radio-frequency plasmas. The spatio-temporal distribution of the emission intensity is measured with phase resolved optical emission spectroscopy and the electron density at the discharge center is measured by utilizing a floating hairpin probe. In neon discharge, the emission intensity increases almost linearly with the rf voltage at all driving frequencies covered here, while the variation of the electron density with the rf voltage behaves differently at different driving frequencies. In particular, the electron density increases linearly with the rf voltage at high driving frequencies, while at low driving frequencies the electron density increases slowly at the low-voltage side and, however, grows rapidly, when the rf voltage is higher than a certain value, indicating a transition from α to γ mode. The rf voltage, at which the mode transition occurs, increases with the decrease of the driving frequency/the working pressure. By contrast, in CF4 discharge, three different electron power absorption modes can be observed and the electron density and emission intensity do not exhibit a simple dependence on the rf voltage. In particular, the electron density exhibits a minimum at a certain rf voltage when the electron power absorption mode is switching from drift-ambipolar to the α/γ mode. A minimum can also be found in the emission intensity at a higher rf voltage when a discharge is switching into the γ mode.

Phosphorus and carrier density of heavily n-type doped germanium

DOE Office of Scientific and Technical Information (OSTI.GOV)

Takinai, K.; Wada, K.

2016-05-14

The threshold current density of n-type, tensile-strained Ge lasers strongly depends on the electron density. Although optical net gain analyses indicate that the optimum electron density should be on the order of 1 × 10{sup 20} cm{sup −3} to get the lowest threshold, it is not a simple task to increase the electron density beyond the mid range of 10{sup 19} cm{sup −3}. The present paper analyzes the phenomenon where electron density is not proportional to phosphorus donor density, i.e., “saturation” phenomenon, by applying the so-called amphoteric defect model. The analyses indicate that the saturation phenomenon can be well explained by the charge compensationmore » between the phosphorus donors (P{sup +}) and doubly negative charged Ge vacancies (V{sup 2−}).« less

Viking Doppler noise used to determine the radial dependence of electron density in the extended corona

NASA Technical Reports Server (NTRS)

Berman, A. L.; Wackley, J. A.; Rockwell, S. T.; Kwan, M.

1977-01-01

The common form for radial dependence of electron density in the extended corona is given. By assuming proportionality between Doppler noise and integrated signal path electron density, Viking Doppler noise can be used to solve for a numerical value of X.

Density matrix renormalization group with efficient dynamical electron correlation through range separation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hedegård, Erik Donovan, E-mail: erik.hedegard@phys.chem.ethz.ch; Knecht, Stefan; Reiher, Markus, E-mail: markus.reiher@phys.chem.ethz.ch

2015-06-14

We present a new hybrid multiconfigurational method based on the concept of range-separation that combines the density matrix renormalization group approach with density functional theory. This new method is designed for the simultaneous description of dynamical and static electron-correlation effects in multiconfigurational electronic structure problems.

Tunable photoelectric response in NiO-based heterostructures by various orientations

NASA Astrophysics Data System (ADS)

Luo, Yidong; Qiao, Lina; Zhang, Qinghua; Xu, Haomin; Shen, Yang; Lin, Yuanhua; Nan, Cewen

2018-02-01

We engineered various orientations of NiO layers for NiO-based heterostructures (NiO/Au/STO) to investigate their effects on the generation of hot electrons and holes. Our calculation and experimental results suggested that bandgap engineering and the orientation of the hole transport layer (NiO) were crucial elements for the optimization of photoelectric responses. The (100)-orientated NiO/Au/STO achieved the highest photo-current density (˜30 μA/cm2) compared with (111) and (110)-orientated NiO films, which was attributed to the (100) films's lowest effective mass of photogenerated holes (˜1.82 m0) and the highest efficiency of separating and transferring electron-holes of the (100)-orientated sample. Our results opened a direction to design a high efficiency photoelectric solar cell.

Brain Tissue Compartment Density Estimated Using Diffusion-Weighted MRI Yields Tissue Parameters Consistent With Histology

PubMed Central

Sepehrband, Farshid; Clark, Kristi A.; Ullmann, Jeremy F.P.; Kurniawan, Nyoman D.; Leanage, Gayeshika; Reutens, David C.; Yang, Zhengyi

2015-01-01

We examined whether quantitative density measures of cerebral tissue consistent with histology can be obtained from diffusion magnetic resonance imaging (MRI). By incorporating prior knowledge of myelin and cell membrane densities, absolute tissue density values were estimated from relative intra-cellular and intra-neurite density values obtained from diffusion MRI. The NODDI (neurite orientation distribution and density imaging) technique, which can be applied clinically, was used. Myelin density estimates were compared with the results of electron and light microscopy in ex vivo mouse brain and with published density estimates in a healthy human brain. In ex vivo mouse brain, estimated myelin densities in different sub-regions of the mouse corpus callosum were almost identical to values obtained from electron microscopy (Diffusion MRI: 42±6%, 36±4% and 43±5%; electron microscopy: 41±10%, 36±8% and 44±12% in genu, body and splenium, respectively). In the human brain, good agreement was observed between estimated fiber density measurements and previously reported values based on electron microscopy. Estimated density values were unaffected by crossing fibers. PMID:26096639

Self-injection of electrons in a laser-wakefield accelerator by using longitudinal density ripple

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dahiya, Deepak; Sharma, A. K.; Sajal, Vivek

By introducing a longitudinal density ripple (periodic modulation in background plasma density), we demonstrate self-injection of electrons in a laser-wakefield accelerator. The wakefield driven plasma wave, in presence of density ripple excites two side band waves of same frequency but different wave numbers. One of these side bands, having smaller phase velocity compared to wakefield driven plasma wave, preaccelerates the background plasma electrons. Significant number of these preaccelerated electrons get trapped in the laser-wakefield and further accelerated to higher energies.

Density functional theory and an experimentally-designed energy functional of electron density.

PubMed

Miranda, David A; Bueno, Paulo R

2016-09-21

We herein demonstrate that capacitance spectroscopy (CS) experimentally allows access to the energy associated with the quantum mechanical ground state of many-electron systems. Priorly, electrochemical capacitance, C [small mu, Greek, macron] [ρ], was previously understood from conceptual and computational density functional theory (DFT) calculations. Thus, we herein propose a quantum mechanical experiment-based variational method for electron charging processes based on an experimentally-designed functional of the ground state electron density. In this methodology, the electron state density, ρ, and an energy functional of the electron density, E [small mu, Greek, macron] [ρ], can be obtained from CS data. CS allows the derivative of the electrochemical potential with respect to the electron density, (δ[small mu, Greek, macron][ρ]/δρ), to be obtained as a unique functional of the energetically minimised system, i.e., β/C [small mu, Greek, macron] [ρ], where β is a constant (associated with the size of the system) and C [small mu, Greek, macron] [ρ] is an experimentally observable quantity. Thus the ground state energy (at a given fixed external potential) can be obtained simply as E [small mu, Greek, macron] [ρ], from the experimental measurement of C [small mu, Greek, macron] [ρ]. An experimental data-set was interpreted to demonstrate the potential of this quantum mechanical experiment-based variational principle.

Optimization of the Electrochemical Extraction and Recovery of Metals from Electronic Waste Using Response Surface Methodology

DOE Office of Scientific and Technical Information (OSTI.GOV)

Diaz, Luis A.; Clark, Gemma G.; Lister, Tedd E.

The rapid growth of the electronic waste can be viewed both as an environmental threat and as an attractive source of minerals that can reduce the mining of natural resources, and stabilize the market of critical materials, such as rare earths. Here in this article surface response methodology was used to optimize a previously developed electrochemical recovery process for base metals from electronic waste using a mild oxidant (Fe 3+). Through this process an effective extraction of base metals can be achieved enriching the concentration of precious metals and significantly reducing environmental impacts and operational costs associated with the wastemore » generation and chemical consumption. The optimization was performed using a bench-scale system specifically designed for this process. Operational parameters such as flow rate, applied current density and iron concentration were optimized to reduce the specific energy consumption of the electrochemical recovery process to 1.94 kWh per kg of metal recovered at a processing rate of 3.3 g of electronic waste per hour.« less

Optimization of the Electrochemical Extraction and Recovery of Metals from Electronic Waste Using Response Surface Methodology

DOE PAGES

Diaz, Luis A.; Clark, Gemma G.; Lister, Tedd E.

2017-06-08

The rapid growth of the electronic waste can be viewed both as an environmental threat and as an attractive source of minerals that can reduce the mining of natural resources, and stabilize the market of critical materials, such as rare earths. Here in this article surface response methodology was used to optimize a previously developed electrochemical recovery process for base metals from electronic waste using a mild oxidant (Fe 3+). Through this process an effective extraction of base metals can be achieved enriching the concentration of precious metals and significantly reducing environmental impacts and operational costs associated with the wastemore » generation and chemical consumption. The optimization was performed using a bench-scale system specifically designed for this process. Operational parameters such as flow rate, applied current density and iron concentration were optimized to reduce the specific energy consumption of the electrochemical recovery process to 1.94 kWh per kg of metal recovered at a processing rate of 3.3 g of electronic waste per hour.« less

CTIPe model capabilities during the 2015 St. Patrick's Day storm

NASA Astrophysics Data System (ADS)

Fernandez-Gomez, I.; Fedrizzi, M.; Codrescu, M.; Borries, C.

2017-12-01

The Coupled Thermosphere Ionosphere Plasmaphere electrodynamics (CTIPe) model is a global physics based model that will be used to explore the ionosphere - thermosphere system response to the onset of 2015 St. Patrick's day storm. This storm, which was one of the strongest geomagnetic storms of the solar cycle 24, was generated by a magnetic cloud followed by a coronal mass ejection (CME) impact. The ionospheric disturbances are identified to be caused by superposition of many effects, like prompt penetration electric fields, neutral winds, thermal expansion and composition changes. Over Europe, measurements like ionosonde observations and Total Electron Content (TEC) maps derived from Global Navigation Satellite System (GNSS) indicate four storm phases (compression, start of main phase, partial recovery and second substorm) during 17th March 2015. CTIPe reproduces well the positive ionospheric storm phases, the compression of the ionosphere to a thin shell and the surges excited in the Auroral region. Furthermore, it reproduces well the changes in the neutral mass density measured by the SWARM satellites. Finally, CTIPe exhibits a coherent storm response for the thermospheric winds, temperature, composition and electron densities during the storm. These model results will be used to support the interpretation of the storms driving mechanisms.

Kinetic effects on the currents determining the stability of a magnetic island in tokamaks

DOE Office of Scientific and Technical Information (OSTI.GOV)

Poli, E., E-mail: emanuele.poli@ipp.mpg.de; Bergmann, A.; Casson, F. J.

The role of the bootstrap and polarization currents for the stability of neoclassical tearing modes is investigated employing both a drift kinetic and a gyrokinetic approach. The adiabatic response of the ions around the island separatrix implies, for island widths below or around the ion thermal banana width, density flattening for islands rotating at the ion diamagnetic frequency, while for islands rotating at the electron diamagnetic frequency the density is unperturbed and the only contribution to the neoclassical drive arises from electron temperature flattening. As for the polarization current, the full inclusion of finite orbit width effects in the calculationmore » of the potential developing in a rotating island leads to a smoothing of the discontinuous derivatives exhibited by the analytic potential on which the polarization term used in the modeling is based. This leads to a reduction of the polarization-current contribution with respect to the analytic estimate, in line with other studies. Other contributions to the perpendicular ion current, related to the response of the particles around the island separatrix, are found to compete or even dominate the polarization-current term for realistic island rotation frequencies.« less

Evolution of Field-Aligned Electron and Ion Densities From Whistler Mode Radio Soundings During Quiet to Moderately Active Period and Comparisons With SAMI2 Simulations

NASA Astrophysics Data System (ADS)

Reddy, A.; Sonwalkar, V. S.; Huba, J. D.

2018-02-01

Knowledge of field-aligned electron and ion distributions is necessary for understanding the physical processes causing variations in field-aligned electron and ion densities. Using whistler mode sounding by Radio Plasma Imager/Imager for Magnetopause-to-Aurora Global Exploration (RPI/IMAGE), we determined the evolution of dayside electron and ion densities along L ˜ 2 and L ˜ 3 (90-4,000 km) during a 7 day (21-27 November 2005) geomagnetically quiet to moderately active period. Over this period the O+/H+ transition height was ˜880 ± 60 km and ˜1000 ± 100 km, respectively, at L ˜ 2 and L ˜ 3. The electron density varied in a complex manner; it was different at L ˜ 2 and L ˜ 3 and below and above the O+/H+ transition height. The measured electron and ion densities are consistent with those from Challenging Minisatellite Payload (CHAMP) and Defense Meteorological Satellite Program (DMSP) and other past measurements, but they deviated from bottomside sounding and International Reference Ionosphere (IRI) 2012 empirical model results. Using SAMI2 (Naval Research Laboratory (NRL) ionosphere model) with reasonably adjusted values of inputs (neutral densities, winds, electric fields, and photoelectron heating), we simulated the evolution of O+/H+ transition height and field-aligned electron and ion densities so that a fair agreement was obtained between the simulation results and observations. Simulation studies indicated that reduced neutral densities (H and/or O) with time limited O+-H charge exchange process. This reduction in neutral densities combined with changes in neutral winds and plasma temperature led to the observed variations in the electron and ion densities. The observation/simulation method presented here can be extended to investigate the role of neutral densities and composition, disturbed winds, and prompt penetration electric fields in the storm time ionosphere/plasmasphere dynamics.

Characterization of an F-center in an alkali halide cluster

NASA Astrophysics Data System (ADS)

Bader, R. F. W.; Platts, J. A.

1997-11-01

The removal of a fluorine atom from its central position in a cubiclike Li14F13+ cluster creates an F-center vacancy that may or may not be occupied by the remaining odd electron. The topology exhibited by the electron density in Li14F12+, the F-center cluster, enables one to make a clear distinction between the two possible forms that the odd electron can assume. If it possesses a separate identity, then a local maximum in the electron density will be found within the vacancy and the F-center will behave quantum mechanically as an open system, bounded by a surface of local zero flux in the gradient vector field of the electron density. If, however, the density of the odd electron is primarily delocalized onto the neighboring ions, then a cage critical point, a local minimum in the density, will be found at the center of the vacancy. Without an associated local maximum, the vacancy has no boundary and is undefined. Self-consistent field (SCF) calculations with geometry optimization of the Li14F13+ cluster and of the doublet state of Li14F12+ show that the creation of the central vacancy has only a minor effect upon the geometry of the cluster, the result of a local maximum in the electron density being formed within the vacancy. Thus the F-center is the physical manifestation of a non-nuclear attractor in the electron density. It is consequently a proper open system with a definable set of properties, the most characteristic being its low kinetic energy per electron. In addition to determining the properties of the F-center, the effect of its formation on the energies, volumes, populations, both electron and spin, and electron localizations of the ions in the cluster are determined.

Cyclic evolution of the electron temperature and density in dusty low-pressure radio frequency plasmas with pulsed injection of hexamethyldisiloxane

DOE Office of Scientific and Technical Information (OSTI.GOV)

Garofano, V.; Stafford, L., E-mail: luc.stafford@umontreal.ca, E-mail: kremena.makasheva@laplace.univ-tlse.fr; Despax, B.

2015-11-02

Optical emission spectroscopy was used to analyze the very-low-frequency cyclic evolution of the electron energy and density caused by repetitive formation and loss of dust nanoparticles in argon plasmas with pulsed injection of hexamethyldisiloxane (HMDSO, [CH{sub 3}]{sub 6}Si{sub 2}O). After elaborating a Boltzmann diagram for Ar high-lying levels and a collisional-radiative model for Ar 2p (Paschen notation) states, temperatures characterizing the low- and high-energy parts of the electron population were calculated. Relative electron densities were also estimated from relative line emission intensities. Both temperatures increase when the dust occupation increases, and then decrease when dust is lost. The opposite trendmore » was observed for the electron density. Such cyclic behaviors of the electron energy and electron density in the HMDSO-containing plasmas are in good agreement with the evolution processes in dusty plasmas, in which the formation of negative ions followed by an electron attachment on the surfaces of the nanoparticles is a critical phenomenon driving dust growth.« less

Effective mass in bilayer graphene at low carrier densities: The role of potential disorder and electron-electron interaction

NASA Astrophysics Data System (ADS)

Li, J.; Tan, L. Z.; Zou, K.; Stabile, A. A.; Seiwell, D. J.; Watanabe, K.; Taniguchi, T.; Louie, Steven G.; Zhu, J.

2016-10-01

In a two-dimensional electron gas, the electron-electron interaction generally becomes stronger at lower carrier densities and renormalizes the Fermi-liquid parameters, such as the effective mass of carriers. We combine experiment and theory to study the effective masses of electrons and holes me* and mh* in bilayer graphene in the low carrier density regime on the order of 1 ×1011c m-2 . Measurements use temperature-dependent low-field Shubnikov-de Haas oscillations observed in high-mobility hexagonal boron nitride supported samples. We find that while me* follows a tight-binding description in the whole density range, mh* starts to drop rapidly below the tight-binding description at a carrier density of n =6 ×1011c m-2 and exhibits a strong suppression of 30% when n reaches 2 ×1011c m-2 . Contributions from the electron-electron interaction alone, evaluated using several different approximations, cannot explain the experimental trend. Instead, the effect of the potential fluctuation and the resulting electron-hole puddles play a crucial role. Calculations including both the electron-electron interaction and disorder effects explain the experimental data qualitatively and quantitatively. This Rapid Communication reveals an unusual disorder effect unique to two-dimensional semimetallic systems.

Generalization of the Kohn-Sham system that can represent arbitrary one-electron density matrices

DOE PAGES

Hubertus J. J. van Dam

2016-04-27

Density functional theory is currently the most widely applied method in electronic structure theory. The Kohn-Sham method, based on a fictitious system of noninteracting particles, is the workhorse of the theory. The particular form of the Kohn-Sham wave function admits only idempotent one-electron density matrices whereas wave functions of correlated electrons in post-Hartree-Fock methods invariably have fractional occupation numbers. Here we show that by generalizing the orbital concept and introducing a suitable dot product as well as a probability density, a noninteracting system can be chosen that can represent the one-electron density matrix of any system, even one with fractionalmore » occupation numbers. This fictitious system ensures that the exact electron density is accessible within density functional theory. It can also serve as the basis for reduced density matrix functional theory. Moreover, to aid the analysis of the results the orbitals may be assigned energies from a mean-field Hamiltonian. This produces energy levels that are akin to Hartree-Fock orbital energies such that conventional analyses based on Koopmans' theorem are available. Lastly, this system is convenient in formalisms that depend on creation and annihilation operators as they are trivially applied to single-determinant wave functions.« less

Robust Estimation of Electron Density From Anatomic Magnetic Resonance Imaging of the Brain Using a Unifying Multi-Atlas Approach

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ren, Shangjie; Department of Radiation Oncology, Stanford University School of Medicine, Palo Alto, California; Hara, Wendy

Purpose: To develop a reliable method to estimate electron density based on anatomic magnetic resonance imaging (MRI) of the brain. Methods and Materials: We proposed a unifying multi-atlas approach for electron density estimation based on standard T1- and T2-weighted MRI. First, a composite atlas was constructed through a voxelwise matching process using multiple atlases, with the goal of mitigating effects of inherent anatomic variations between patients. Next we computed for each voxel 2 kinds of conditional probabilities: (1) electron density given its image intensity on T1- and T2-weighted MR images; and (2) electron density given its spatial location in a referencemore » anatomy, obtained by deformable image registration. These were combined into a unifying posterior probability density function using the Bayesian formalism, which provided the optimal estimates for electron density. We evaluated the method on 10 patients using leave-one-patient-out cross-validation. Receiver operating characteristic analyses for detecting different tissue types were performed. Results: The proposed method significantly reduced the errors in electron density estimation, with a mean absolute Hounsfield unit error of 119, compared with 140 and 144 (P<.0001) using conventional T1-weighted intensity and geometry-based approaches, respectively. For detection of bony anatomy, the proposed method achieved an 89% area under the curve, 86% sensitivity, 88% specificity, and 90% accuracy, which improved upon intensity and geometry-based approaches (area under the curve: 79% and 80%, respectively). Conclusion: The proposed multi-atlas approach provides robust electron density estimation and bone detection based on anatomic MRI. If validated on a larger population, our work could enable the use of MRI as a primary modality for radiation treatment planning.« less

Experimental charge density analysis of a gallium(I) N-heterocyclic carbene analogue.

PubMed

Overgaard, Jacob; Jones, Cameron; Dange, Deepak; Platts, James A

2011-09-05

The experimental electron density of the only known example of a four-membered Ga(I) N-heterocyclic carbene analogue has been determined by multipole modeling of 90 K X-ray diffraction data and compared to theoretical data. In order to obtain a satisfactory model, it is necessary to modify the radial dependency of the core electrons of Ga using two separate scaling parameters for s,p- and d-electrons. Evidence for significant lone-pair density on Ga is found in the electron density and derived properties despite the partial positive charge of this atom. Static deformation density and molecular electrostatic potential clearly show a directional lone pair on Ga, whereas the Laplacian of the total electron density does not; this feature is, however, present in the Laplacian of the valence-only density. The Ga center also acts as an acceptor in four intramolecular C-H···Ga contacts, whose nature is probed by density properties. Substantial covalent character is apparent in the Ga-N bonds, but no sign of donation from filled N p-orbitals to empty Ga p-orbitals is found, whereas π-delocalization over the organic ligand is evident. This study highlights the utility of experimental charge density analysis as a technique to investigate the unusual bonding and electronic characteristics of low oxidation state/low coordinate p-block complexes.

Teaching Chemistry with Electron Density Models.

ERIC Educational Resources Information Center

Shusterman, Gwendolyn P.; Shusterman, Alan J.

1997-01-01

Describes a method for teaching electronic structure and its relevance to chemical phenomena that relies on computer-generated three-dimensional models of electron density distributions. Discusses the quantum mechanical background needed and presents ways of using models of electronic ground states to teach electronic structure, bonding concepts,…

Response of the plasma to the size of an anode electrode biased near the plasma potential

DOE PAGES

Barnat, E. V.; Laity, G. R.; Baalrud, S. D.

2014-10-01

As the size of a positively biased electrode increases, the nature of the interface formed between the electrode and the host plasma undergoes a transition from an electron-rich structure (electron sheath) to an intermediate structure containing both ion and electron rich regions (double layer) and ultimately forms an electron-depleted structure (ion sheath). In this study, measurements are performed to further test how the size of an electron-collecting electrode impacts the plasma discharge the electrode is immersed in. This is accomplished using a segmented disk electrode in which individual segments are individually biased to change the effective surface area of themore » anode. Measurements of bulk plasma parameters such as the collected current density, plasma potential, electron density, electron temperature and optical emission are made as both the size and the bias placed on the electrode are varied. Abrupt transitions in the plasma parameters resulting from changing the electrode surface area are identified in both argon and helium discharges and are compared to the interface transitions predicted by global current balance [S. D. Baalrud, N. Hershkowitz, and B. Longmier, Phys. Plasmas 14, 042109 (2007)]. While the size-dependent transitions in argon agree, the size-dependent transitions observed in helium systematically occur at lower electrode sizes than those nominally derived from prediction. Thus, the discrepancy in helium is anticipated to be caused by the finite size of the interface that increases the effective area offered to the plasma for electron loss to the electrode.« less

Peculiarities of electron density distribution in bismuth chalcogenides, iron pnictides, cuprates and related unconventional superconductors

NASA Astrophysics Data System (ADS)

Orlov, V. G.; Sergeev, G. S.

2018-05-01

With the aim to reveal the origin of instabilities in the electron subsystem of unconventional superconductors, such as stripes or nematic symmetry breaking, electron band structure calculations were performed for a number of bismuth chalcogenides, bismuth oxide, iron pnictides, as well as for Bi2Sr2CaCu2O8, YBa2Cu3O7 and La2CuO4. It was found that bond critical points in the electron density distribution ρ(r) of all the studied compounds were characterized by positive sign of electron density Laplacian evidencing on depletion of electron charge from the area of bond critical points. A correlation was found between the Tc and the value of electron density Laplacian in the strongest bond critical points of superconductors and related substances.

Ionospheric electron density response to solar flares as viewed by Digisondes

NASA Astrophysics Data System (ADS)

Handzo, R.; Forbes, J. M.; Reinisch, Bodo

2014-04-01

Solar flares are explosive events on the Sun that release energetic particles, X-rays, EUV, and radio emissions that have an almost immediate impact on Earth's ionosphere-thermosphere (IT) system and/or on operational systems that are affected by IT conditions. To assess such impacts, it is a key that we know how the ionosphere is modified. An objective of this paper is to evaluate how digisondes might serve in this role. Toward this end we utilize data from the Millstone Hill digisonde to reveal the height versus time bottomside F region responses to three X-class flares (X28, X8.3, and X1.7) at a middle latitude site. In terms of percent increase with respect to a preflare hourly mean, the long-lived (> 15-30 min) responses to these flares maximize between about 150 and 250 km and measurably last ~0.75-1.5 h after flare maximum. The relative magnitudes of these responses are complicated by flare position on the solar disk, which determines how much of the EUV solar emissions are attenuated by the solar atmosphere. At Millstone Hill there was little measurable response to these flares near the F2 layer peak; however, at the magnetic equator location of Jicamarca, the F2 peak electron density increased by ~15-40%. Herein, all of these flare response characteristics are interpreted in terms of available modeling results. We propose that such digisonde data, in combination with first-principles models and high-resolution measurements of solar EUV flux emissions (e.g., from Solar Dynamics Observatory/EUV Variability Experiment), can lead us to a deeper understanding of the ionospheric photochemistry and dynamics that underlies a predictive capability.

Physical mechanism causing rapid changes in ultrarelativistic electron pitch angle distributions right after a shock arrival: Evaluation of an electron dropout event

NASA Astrophysics Data System (ADS)

Zhang, X.-J.; Li, W.; Thorne, R. M.; Angelopoulos, V.; Ma, Q.; Li, J.; Bortnik, J.; Nishimura, Y.; Chen, L.; Baker, D. N.; Reeves, G. D.; Spence, H. E.; Kletzing, C. A.; Kurth, W. S.; Hospodarsky, G. B.; Blake, J. B.; Fennell, J. F.

2016-09-01

Three mechanisms have been proposed to explain relativistic electron flux depletions (dropouts) in the Earth's outer radiation belt during storm times: adiabatic expansion of electron drift shells due to a decrease in magnetic field strength, magnetopause shadowing and subsequent outward radial diffusion, and precipitation into the atmosphere (driven by EMIC wave scattering). Which mechanism predominates in causing electron dropouts commonly observed in the outer radiation belt is still debatable. In the present study, we evaluate the physical mechanism that may be primarily responsible for causing the sudden change in relativistic electron pitch angle distributions during a dropout event observed by Van Allen Probes during the main phase of the 27 February 2014 storm. During this event, the phase space density of ultrarelativistic (>1 MeV) electrons was depleted by more than 1 order of magnitude over the entire radial extent of the outer radiation belt (3 < L* < 5) in less than 6 h after the passage of an interplanetary shock. We model the electron pitch angle distribution under a compressed magnetic field topology based on actual solar wind conditions. Although these ultrarelativistic electrons exhibit highly anisotropic (peaked in 90°), energy-dependent pitch angle distributions, which appear to be associated with the typical EMIC wave scattering, comparison of the modeled electron distribution to electron measurements indicates that drift shell splitting is responsible for this rapid change in electron pitch angle distributions. This further indicates that magnetopause loss is the predominant cause of the electron dropout right after the shock arrival.

Experimental investigations of driving frequency effect in low-pressure capacitively coupled oxygen discharges

DOE Office of Scientific and Technical Information (OSTI.GOV)

Liu, Jia; Liu, Yong-Xin; Liu, Gang-Hu

2015-04-14

The effect of driving frequency on the electron density is investigated in low-pressure capacitively coupled oxygen plasmas by utilizing a floating hairpin probe. The power absorbed by the plasma is investigated and it is found that the power lost in the matching network can reach 50% or higher under certain conditions. The effect of driving frequency on the electron density is studied from two aspects, i.e., constant absorbed power and electrode voltage. In the former case, the electron density increases with the driving frequency increasing from 13.56 to 40.68 MHz and slightly changes depending on the gas pressures with the frequencymore » further increasing to 100 MHz. In the latter case, the electron density rapidly increases when the driving frequency increases from 13.56 to 40.68 MHz, and then decreases with the frequency further increasing to 100 MHz. The electron series resonance is observed at 40.68 MHz and can be attributed to the higher electron density. And the standing wave effect also plays an important role in increasing electron density at 100 MHz and 2.6 Pa.« less

The impact of spherical symmetry assumption on radio occultation data inversion in the ionosphere: An assessment study

NASA Astrophysics Data System (ADS)

Shaikh, M. M.; Notarpietro, R.; Nava, B.

2014-02-01

'Onion-peeling' is a very common technique used to invert Radio Occultation (RO) data in the ionosphere. Because of the implicit assumption of spherical symmetry for the electron density (N(e)) distribution in the ionosphere, the standard Onion-peeling algorithm could give erroneous concentration values in the retrieved electron density profile. In particular, this happens when strong horizontal ionospheric electron density gradients are present, like for example in the Equatorial Ionization Anomaly (EIA) region during high solar activity periods. In this work, using simulated RO Total Electron Content (TEC) data computed by means of the NeQuick2 ionospheric electron density model and ideal RO geometries, we tried to formulate and evaluate an asymmetry level index for quasi-horizontal TEC observations. The asymmetry index is based on the electron density variation that a signal may experience along its path (satellite to satellite link) in a RO event and is strictly dependent on the occultation geometry (e.g. azimuth of the occultation plane). A very good correlation has been found between the asymmetry index and errors related to the inversion products, in particular those concerning the peak electron density NmF2 estimate and the Vertical TEC (VTEC) evaluation.

Orbital order and effective mass enhancement in t2 g two-dimensional electron gases

NASA Astrophysics Data System (ADS)

Tolsma, John; Principi, Alessandro; Polini, Marco; MacDonald, Allan

2015-03-01

It is now possible to prepare d-electron two-dimensional electron gas systems that are confined near oxide heterojunctions and contain t2 g electrons with a density much smaller than one electron per metal atom. I will discuss a generic model that captures all qualitative features of electron-electron interaction physics in t2 g two-dimensional electron gas systems, and the use of a GW approximation to explore t2 g quasiparticle properties in this new context. t2 g electron gases contain a high density isotropic light mass xy component and low-density xz and yz anisotropic components with light and heavy masses in orthogonal directions. The high density light mass band screens interactions within the heavy bands. As a result the wave vector dependence of the self-energy is reduced and the effective mass is increased. When the density in the heavy bands is low, the difference in anisotropy between the two heavy bands favors orbital order. When orbital order does not occur, interactions still reshape the heavy-band Fermi surfaces. I will discuss these results in the context of recently reported magnetotransport experiments.

Effects of meteoric smoke particles on the D region ion chemistry

NASA Astrophysics Data System (ADS)

Baumann, Carsten; Rapp, Markus; Anttila, Milla; Kero, Antti; Verronen, Pekka T.

2015-12-01

This study focuses on meteor smoke particle (MSP) induced effects on the D region ion chemistry. Hereby, MSPs, represented with an 11 bin size distribution, have been included as an active component into the Sodankyä Ion and Neutral Chemistry model. By doing that, we model the diurnal variation of the negatively and positively charged MSPs as well as ions and the electron density under quiet ionospheric conditions. Two distinct points in time are studied in more detail, i.e., one for sunlit conditions (Solar zenith angle is 72°) and one for dark conditions (Solar zenith angle is 103°). We find nightly decrease of free electrons and negative ions, the positive ion density is enhanced at altitudes above 80 km and reduced below. During sunlit conditions the electron density is enhanced between 60 and 70 km altitude, while there is a reduction in negative and positive ions densities. In general, the MSP influence on the ion chemistry is caused by changes in the electron density. On the one hand, these changes occur due to nightly electron scavenging by MSPs resulting in a reduced electron-ion recombination. As a consequence positive ion density increase, especially water cluster ions are highly affected. On the other hand, the electron density is slightly increased during daytime by a MSP-related production due to solar radiation. Thus, more electrons attach to neutrals and short-lived negative ions increase in number density. The direct attachment of ions to MSPs is a minor process, but important for long living ions.

Thermal analysis of continuous and patterned multilayer films in the presence of a nanoscale hot spot

NASA Astrophysics Data System (ADS)

Juang, Jia-Yang; Zheng, Jinglin

2016-10-01

Thermal responses of multilayer films play essential roles in state-of-the-art electronic systems, such as photo/micro-electronic devices, data storage systems, and silicon-on-insulator transistors. In this paper, we focus on the thermal aspects of multilayer films in the presence of a nanoscale hot spot induced by near field laser heating. The problem is set up in the scenario of heat assisted magnetic recording (HAMR), the next-generation technology to overcome the data storage density limit imposed by superparamagnetism. We characterized thermal responses of both continuous and patterned multilayer media films using transient thermal modeling. We observed that material configurations, in particular, the thermal barriers at the material layer interfaces crucially impact the temperature field hence play a key role in determining the hot spot geometry, transient response and power consumption. With a representative generic media model, we further explored the possibility of optimizing thermal performances by designing layers of heat sink and thermal barrier. The modeling approach demonstrates an effective way to characterize thermal behaviors of micro and nano-scale electronic devices with multilayer thin film structures. The insights into the thermal transport scheme will be critical for design and operations of such electronic devices.

Variations of plasmaspheric field-aligned electron and ion densities (90-4000 km) during quiet to moderately active (Kp < 4) geomagnetic conditions

NASA Astrophysics Data System (ADS)

Sonwalkar, V. S.; Reddy, A.

2017-12-01

Variation in field-aligned electron and ion densities as a function of geomagnetic activity are important parameters in the physics of the thermosphere-ionosphere-magnetosphere coupling. Using whistler mode sounding from IMAGE, we report variations in field-aligned electron density and O+/H+ transition height (HT) during two periods (16-23 Aug 2005; 24 Sep-06 Oct 2005) when geomagnetic conditions were quiet (maximum Kp in the past 24 hours, Kpmax,24 ≤ 2) to moderately active (2 < Kpmax,24 <4). The measurements were obtained in the L=1.7 to 3.3 range (90- 4000 km, 13 or 15 MLT). Our results show that, under similar geomagnetic activity, at similar L-shells but with different geographic longitudes and MLTs, the O+/H+ transition height varied within ±12% of 1100 km at L 2 and within ±8% of 1350 km at L 3. The electron densities along flux tubes varied within 30% and 20%, respectively, below (including F2 peak) and above HT. With increasing L shell: (a) O+/H+ transition height increased; (b) electron density variations below HT including F2 peak showed no trend; (c) electron density above HT decreased. For flux tubes at similar longitudes, L-shells, and MLT's, relative to quiet time, during moderate geomagnetic activity: (1) O+/H+ transition height was roughly same; (2) electron density variations below HT showed no trend; (3) electron density above HT increased ( 10-40 %). The measured electron density is in agreement with in situ measurements from CHAMP (350 km) and DMSP (850 km) and past space borne (e. g., ISIS) measurements but the F2 peak density is a factor of 2 lower relative to that measured by ground ionosondes and that predicted by IRI-2012 empirical model. The measured transition height is consistent with OGO 4, Explorer 31, and C/NOFS measurements but is lower than that from IRI-2012. The observed variations in electron density at F2 peak are consistent with past work and are attributed to solar, geomagnetic, and meteorological causes [e. g. Risibeth and Mendillo, 2001; Forbes et al., 2000]. To the best of our knowledge, variations in field-aligned electron density above transition height at mid-latitudes during quiet to moderately active periods have not been reported in the past. Further investigation using physics based models (e. g., SAMI3) is required to explain the observed variations.

Talbot-Lau x-ray deflectometer electron density diagnostic for laser and pulsed power high energy density plasma experiments (invited)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Valdivia, M. P., E-mail: mpvaldivia@pha.jhu.edu; Stutman, D.; Stoeckl, C.

2016-11-15

Talbot-Lau X-ray deflectometry (TXD) has been developed as an electron density diagnostic for High Energy Density (HED) plasmas. The technique can deliver x-ray refraction, attenuation, elemental composition, and scatter information from a single Moiré image. An 8 keV Talbot-Lau interferometer was deployed using laser and x-pinch backlighters. Grating survival and electron density mapping were demonstrated for 25–29 J, 8–30 ps laser pulses using copper foil targets. Moiré pattern formation and grating survival were also observed using a copper x-pinch driven at 400 kA, ∼1 kA/ns. These results demonstrate the potential of TXD as an electron density diagnostic for HED plasmas.

Electron density measurements in STPX plasmas

NASA Astrophysics Data System (ADS)

Clark, Jerry; Williams, R.; Titus, J. B.; Mezonlin, E. D.; Akpovo, C.; Thomas, E.

2017-10-01

Diagnostics have been installed to measure the electron density of Spheromak Turbulent Physics Experiment (STPX) plasmas at Florida A. & M. University. An insertable probe, provided by Auburn University, consisting of a combination of a triple-tipped Langmuir probe and a radial array consisting of three ion saturation current / floating potential rings has been installed to measure instantaneous plasma density, temperature and plasma potential. As the ramp-up of the experimental program commences, initial electron density measurements from the triple-probe show that the electron density is on the order of 1019 particles/m3. For a passive measurement, a CO2 interferometer system has been designed and installed for measuring line-averaged densities and to corroborate the Langmuir measurements. We describe the design, calibration, and performance of these diagnostic systems on large volume STPX plasmas.

Vacancy-Rich Monolayer BiO2-x as a Highly Efficient UV, Visible, and Near-Infrared Responsive Photocatalyst.

PubMed

Li, Jun; Wu, Xiaoyong; Pan, Wenfeng; Zhang, Gaoke; Chen, Hong

2018-01-08

Vacancy-rich layered materials with good electron-transfer property are of great interest. Herein, a full-spectrum responsive vacancy-rich monolayer BiO 2-x has been synthesized. The increased density of states at the conduction band (CB) minimum in the monolayer BiO 2-x is responsible for the enhanced photon response and photo-absorption, which were confirmed by UV/Vis-NIR diffuse reflectance spectra (DRS) and photocurrent measurements. Compared to bulk BiO 2-x , monolayer BiO 2-x has exhibited enhanced photocatalytic performance for rhodamine B and phenol removal under UV, visible, and near-infrared light (NIR) irradiation, which can be attributed to the vacancy V Bi-O ''' as confirmed by the positron annihilation spectra. The presence of V Bi-O ''' defects in monolayer BiO 2-x promoted the separation of electrons and holes. This finding provides an atomic level understanding for developing highly efficient UV, visible, and NIR light responsive photocatalysts. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

The uniform electron gas at warm dense matter conditions

NASA Astrophysics Data System (ADS)

Dornheim, Tobias; Groth, Simon; Bonitz, Michael

2018-05-01

Motivated by the current high interest in the field of warm dense matter research, in this article we review the uniform electron gas (UEG) at finite temperature and over a broad density range relevant for warm dense matter applications. We provide an exhaustive overview of different simulation techniques, focusing on recent developments in the dielectric formalism (linear response theory) and quantum Monte Carlo (QMC) methods. Our primary focus is on two novel QMC methods that have recently allowed us to achieve breakthroughs in the thermodynamics of the warm dense electron gas: Permutation blocking path integral MC (PB-PIMC) and configuration path integral MC (CPIMC). In fact, a combination of PB-PIMC and CPIMC has allowed for a highly accurate description of the warm dense UEG over a broad density-temperature range. We are able to effectively avoid the notorious fermion sign problem, without invoking uncontrolled approximations such as the fixed node approximation. Furthermore, a new finite-size correction scheme is presented that makes it possible to treat the UEG in the thermodynamic limit without loss of accuracy. In addition, we in detail discuss the construction of a parametrization of the exchange-correlation free energy, on the basis of these data - the central thermodynamic quantity that provides a complete description of the UEG and is of crucial importance as input for the simulation of real warm dense matter applications, e.g., via thermal density functional theory. A second major aspect of this review is the use of our ab initio simulation results to test previous theories, including restricted PIMC, finite-temperature Green functions, the classical mapping by Perrot and Dharma-wardana, and various dielectric methods such as the random phase approximation, or the Singwi-Tosi-Land-Sjölander (both in the static and quantum versions), Vashishta-Singwi and the recent Tanaka scheme for the local field correction. Thus, for the first time, thorough benchmarks of the accuracy of important approximation schemes regarding various quantities such as different energies, in particular the exchange-correlation free energy, and the static structure factor, are possible. In the final part of this paper, we outline a way how to rigorously extend our QMC studies to the inhomogeneous electron gas. We present first ab initio data for the static density response and for the static local field correction.

Solar Eclipse-Induced Changes in the Ionosphere over the Continental US

NASA Astrophysics Data System (ADS)

Erickson, P. J.; Zhang, S.; Goncharenko, L. P.; Coster, A. J.; Hysell, D. L.; Sulzer, M. P.; Vierinen, J.

2017-12-01

For the first time in 26 years, a total solar eclipse occurred over the continental United States on 21 August 2017, between 16:00-20:00 UT. We report on American solar eclipse observations of the upper atmosphere, conducted by a team led by MIT Haystack Observatory. Efforts measured ionospheric and thermospheric eclipse perturbations. Although eclipse effects have been studied for more than 50 years, recent major sensitivity and resolution advances using radio-based techniques are providing new information on the eclipse ionosphere-thermosphere-mesosphere (ITM) system response. Our study was focused on quantifying eclipse effects on (1) traveling ionospheric disturbances (TIDs) and atmospheric gravity waves (AGWs); (2) spatial ionospheric variations associated with the eclipse; and (3) altitudinal and temporal ionospheric profile variations. We present selected early findings on ITM eclipse response including a dense global network of 6000 GNSS total electron content (TEC) receivers (100 million measurements per day; 1x1 degree spatial grid) and the Millstone Hill and Arecibo incoherent scatter radars. TEC depletions of up to 60% in magnitude were associated with the eclipse umbra and penumbra and consistently trailed the eclipse totality center. TEC enhancements associated with prominent orographic features were observed in the western US due to complex interactions as the lower atmosphere cooled in response to decreasing EUV energy inputs. Strong TIDs in the form of bow waves, stern waves, and a stern wake were observed in TEC data. Altitude-resolved plasma parameter profiles from Millstone Hill saw a nearly 50% decrease in F region electron density in vertical profiles, accompanied by a corresponding 200-250 K decrease in electron temperature. Wide field Millstone Hill radar scans showed similar decreases in electron density to the southwest, maximizing along the line of closest approach to totality. Data is available to the research community through the MIT Haystack Madrigal system. Alongside a summary of observations, we will also present preliminary quantitative comparisons with several ongoing modeling efforts.

Can amorphization take place in nanoscale interconnects?

PubMed

Kumar, S; Joshi, K L; van Duin, A C T; Haque, M A

2012-03-09

The trend of miniaturization has highlighted the problems of heat dissipation and electromigration in nanoelectronic device interconnects, but not amorphization. While amorphization is known to be a high pressure and/or temperature phenomenon, we argue that defect density is the key factor, while temperature and pressure are only the means. For nanoscale interconnects carrying modest current density, large vacancy concentrations may be generated without the necessity of high temperature or pressure due to the large fraction of grain boundaries and triple points. To investigate this hypothesis, we performed in situ transmission electron microscope (TEM) experiments on 200 nm thick (80 nm average grain size) aluminum specimens. Electron diffraction patterns indicate partial amorphization at modest current density of about 10(5) A cm(-2), which is too low to trigger electromigration. Since amorphization results in drastic decrease in mechanical ductility as well as electrical and thermal conductivity, further increase in current density to about 7 × 10(5) A cm(-2) resulted in brittle fracture failure. Our molecular dynamics (MD) simulations predict the formation of amorphous regions in response to large mechanical stresses (due to nanoscale grain size) and excess vacancies at the cathode side of the thin films. The findings of this study suggest that amorphization can precede electromigration and thereby play a vital role in the reliability of micro/nanoelectronic devices.

Is the Pauli exclusion principle the origin of electron localisation?

NASA Astrophysics Data System (ADS)

Rincón, Luis; Torres, F. Javier; Almeida, Rafael

2018-03-01

In this work, we inquire into the origins of the electron localisation as obtained from the information content of the same-spin pair density, γσ, σ(r2∣r1). To this end, we consider systems of non-interacting and interacting identical Fermions contained in two simple 1D potential models: (1) an infinite potential well and (2) the Kronig-Penney periodic potential. The interparticle interaction is considered through the Hartree-Fock approximation as well as the configuration interaction expansion. Morover, the electron localisation is described through the Kullback-Leibler divergence between γσ, σ(r2∣r1) and its associated marginal probability. The results show that, as long as the adopted method properly includes the Pauli principle, the electronic localisation depends only modestly on the interparticle interaction. In view of the latter, one may conclude that the Pauli principle is the main responsible for the electron localisation.

Deep data mining in a real space: Separation of intertwined electronic responses in a lightly doped BaFe 2As 2

DOE PAGES

Ziatdinov, Maxim; Maksov, Artem; Li, Li; ...

2016-10-25

Electronic interactions present in material compositions close to the superconducting dome play a key role in the manifestation of high-T c superconductivity. In many correlated electron systems, however, the parent or underdoped states exhibit strongly inhomogeneous electronic landscape at the nanoscale that may be associated with competing, coexisting, or intertwined chemical disorder, strain, magnetic, and structural order parameters. Here we demonstrate an approach based on a combination of scanning tunneling microscopy/spectroscopy and advanced statistical learning for an automatic separation and extraction of statistically significant electronic behaviors in the spin density wave regime of a lightly (~1%) gold-doped BaFe 2As 2.more » Lastly, we show that the decomposed STS spectral features have a direct relevance to fundamental physical properties of the system, such as SDW-induced gap, pseudogap-like state, and impurity resonance states.« less

Deep data mining in a real space: Separation of intertwined electronic responses in a lightly doped BaFe 2As 2

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ziatdinov, Maxim; Maksov, Artem; Li, Li

Electronic interactions present in material compositions close to the superconducting dome play a key role in the manifestation of high-T c superconductivity. In many correlated electron systems, however, the parent or underdoped states exhibit strongly inhomogeneous electronic landscape at the nanoscale that may be associated with competing, coexisting, or intertwined chemical disorder, strain, magnetic, and structural order parameters. Here we demonstrate an approach based on a combination of scanning tunneling microscopy/spectroscopy and advanced statistical learning for an automatic separation and extraction of statistically significant electronic behaviors in the spin density wave regime of a lightly (~1%) gold-doped BaFe 2As 2.more » Lastly, we show that the decomposed STS spectral features have a direct relevance to fundamental physical properties of the system, such as SDW-induced gap, pseudogap-like state, and impurity resonance states.« less

Jellium Hydride

NASA Astrophysics Data System (ADS)

Bonev, Stanimir; Ashcroft, Neil W.

2000-03-01

We have studied a system of protons (with compensating additional electrons) embedded in a previously neutral electron gas (the standard jellium problem) at densities corresponding to rs = 0.8 - 3.4. This expands on the study of a single proton in an interacting electron gas(C.O. Almbladh, U. von Barth, Z.D. Popovic, and M.J. Scott, Phys. Rev. B \\underline14), 2250 (1976), and in particular, it permits a detailed study of a proton pairing in a many-electron environment. Ab initio (LSDA) simulations show the appearance of a bond proton-pair at rs >= 3.2 and with a dimer length R ≈ 1.5 a_0. At larger separations, the preferred state is a pair of H^- - like ions, i.e. electrons are captured from jellium. This is in accordance with an analysis of the situation where the charge surrounding a proton is determined jointly by the cusp condition and linear response.

Self-amplified photo-induced gap quenching in a correlated electron material

PubMed Central

Mathias, S.; Eich, S.; Urbancic, J.; Michael, S.; Carr, A. V.; Emmerich, S.; Stange, A.; Popmintchev, T.; Rohwer, T.; Wiesenmayer, M.; Ruffing, A.; Jakobs, S.; Hellmann, S.; Matyba, P.; Chen, C.; Kipp, L.; Bauer, M.; Kapteyn, H. C.; Schneider, H. C.; Rossnagel, K.; Murnane, M. M.; Aeschlimann, M.

2016-01-01

Capturing the dynamic electronic band structure of a correlated material presents a powerful capability for uncovering the complex couplings between the electronic and structural degrees of freedom. When combined with ultrafast laser excitation, new phases of matter can result, since far-from-equilibrium excited states are instantaneously populated. Here, we elucidate a general relation between ultrafast non-equilibrium electron dynamics and the size of the characteristic energy gap in a correlated electron material. We show that carrier multiplication via impact ionization can be one of the most important processes in a gapped material, and that the speed of carrier multiplication critically depends on the size of the energy gap. In the case of the charge-density wave material 1T-TiSe2, our data indicate that carrier multiplication and gap dynamics mutually amplify each other, which explains—on a microscopic level—the extremely fast response of this material to ultrafast optical excitation. PMID:27698341

Using Satellite Radio-Sounding Data to Investigate Variations in the Earth's Topside Ionosphere Electron Density Profiles in the Polar Regions

NASA Astrophysics Data System (ADS)

Detweiler, L. G.; Glocer, A.; Benson, R. F.; Fung, S. F.

2016-12-01

In order to investigate and understand the role that different drivers play on the electron density altitude profile in the topside ionosphere of the polar regions, we used satellite radio-sounding data collected during the 1960s, 1970s, and 1980s to construct a series of graphs of electron density as a function of altitude and solar zenith angle. These data were gathered by the swept-frequency topside sounders from four of the satellites from the International Satellites for Ionospheric Studies (ISIS) program: Alouette 1 and 2, and ISIS 1 and 2, and were obtained from the NASA Space Physics Data Facility. In order to control for phenomenon known to effect electron density, we restricted our data set to data collected during a specific DST range (between -10 and 40 nT), and roughly constant solar radio flux values (between 40 and 90 W*m-2*Hz-1). To look at the effect of electron precipitation, we examine two separate cases, one above an invariant latitude of 60°, which includes precipitation, and one above 75°, which excludes precipitation. Under these restrictions we gathered a total of 407,500 altitude, solar zenith angle, and electron density data pairs. We then sorted these data pairs into bins of altitude and solar zenith angle, and present graphs of the medians of these binned data. We then fit our binned data to an exponential function representing hydrostatic equilibrium in the ionosphere presented in Kitamura et. al [2011]. We present graphs which show how well this best fit equation fits our data. Our results clearly show the strong dependence of electron density with respect to solar zenith angle, and demonstrates that electron precipitation can also influence the electron density profile, particularly on the nightside. We also examine how seasonal effects, via differences in the neutral thermosphere, can affect the electron density profiles. This study provides a climatological picture of what drives the topside electron density profile in the polar regions, and could be useful in future studies for model validation.

First spin-resolved electron distributions in crystals from combined polarized neutron and X-ray diffraction experiments.

PubMed

Deutsch, Maxime; Gillon, Béatrice; Claiser, Nicolas; Gillet, Jean-Michel; Lecomte, Claude; Souhassou, Mohamed

2014-05-01

Since the 1980s it has been possible to probe crystallized matter, thanks to X-ray or neutron scattering techniques, to obtain an accurate charge density or spin distribution at the atomic scale. Despite the description of the same physical quantity (electron density) and tremendous development of sources, detectors, data treatment software etc., these different techniques evolved separately with one model per experiment. However, a breakthrough was recently made by the development of a common model in order to combine information coming from all these different experiments. Here we report the first experimental determination of spin-resolved electron density obtained by a combined treatment of X-ray, neutron and polarized neutron diffraction data. These experimental spin up and spin down densities compare very well with density functional theory (DFT) calculations and also confirm a theoretical prediction made in 1985 which claims that majority spin electrons should have a more contracted distribution around the nucleus than minority spin electrons. Topological analysis of the resulting experimental spin-resolved electron density is also briefly discussed.

On the calculation of charge transfer transitions with standard density functionals using constrained variational density functional theory.

PubMed

Ziegler, Tom; Krykunov, Mykhaylo

2010-08-21

It is well known that time-dependent density functional theory (TD-DFT) based on standard gradient corrected functionals affords both a quantitative and qualitative incorrect picture of charge transfer transitions between two spatially separated regions. It is shown here that the well known failure can be traced back to the use of linear response theory. Further, it is demonstrated that the inclusion of higher order terms readily affords a qualitatively correct picture even for simple functionals based on the local density approximation. The inclusion of these terms is done within the framework of a newly developed variational approach to excitation energies called constrained variational density functional theory (CV-DFT). To second order [CV(2)-DFT] this theory is identical to adiabatic TD-DFT within the Tamm-Dancoff approximation. With inclusion of fourth order corrections [CV(4)-DFT] it affords a qualitative correct description of charge transfer transitions. It is finally demonstrated that the relaxation of the ground state Kohn-Sham orbitals to first order in response to the change in density on excitation together with CV(4)-DFT affords charge transfer excitations in good agreement with experiment. The new relaxed theory is termed R-CV(4)-DFT. The relaxed scheme represents an effective way in which to introduce double replacements into the description of single electron excitations, something that would otherwise require a frequency dependent kernel.

On the electron density localization in elemental cubic ceramic and FCC transition metals by means of a localized electrons detector.

PubMed

Aray, Yosslen; Paredes, Ricardo; Álvarez, Luis Javier; Martiz, Alejandro

2017-06-14

The electron density localization in insulator and semiconductor elemental cubic materials with diamond structure, carbon, silicon, germanium, and tin, and good metallic conductors with face centered cubic structure such as α-Co, Ni, Cu, Rh, Pd, Ag, Ir, Pt, and Au, was studied using a localized electrons detector defined in the local moment representation. Our results clearly show an opposite pattern of the electron density localization for the cubic ceramic and transition metal materials. It was found that, for the elemental ceramic materials, the zone of low electron localization is very small and is mainly localized on the atomic basin edges. On the contrary, for the transition metals, there are low-valued localized electrons detector isocontours defining a zone of highly delocalized electrons that extends throughout the material. We have found that the best conductors are those in which the electron density at this low-value zone is the lowest.

The density compression ratio of shock fronts associated with coronal mass ejections

NASA Astrophysics Data System (ADS)

Kwon, Ryun-Young; Vourlidas, Angelos

2018-02-01

We present a new method to extract the three-dimensional electron density profile and density compression ratio of shock fronts associated with coronal mass ejections (CMEs) observed in white light coronagraph images. We demonstrate the method with two examples of fast halo CMEs (˜2000 km s-1) observed on 2011 March 7 and 2014 February 25. Our method uses the ellipsoid model to derive the three-dimensional geometry and kinematics of the fronts. The density profiles of the sheaths are modeled with double-Gaussian functions with four free parameters, and the electrons are distributed within thin shells behind the front. The modeled densities are integrated along the lines of sight to be compared with the observed brightness in COR2-A, and a χ2 approach is used to obtain the optimal parameters for the Gaussian profiles. The upstream densities are obtained from both the inversion of the brightness in a pre-event image and an empirical model. Then the density ratio and Alfvénic Mach number are derived. We find that the density compression peaks around the CME nose, and decreases at larger position angles. The behavior is consistent with a driven shock at the nose and a freely propagating shock wave at the CME flanks. Interestingly, we find that the supercritical region extends over a large area of the shock and lasts longer (several tens of minutes) than past reports. It follows that CME shocks are capable of accelerating energetic particles in the corona over extended spatial and temporal scales and are likely responsible for the wide longitudinal distribution of these particles in the inner heliosphere. Our results also demonstrate the power of multi-viewpoint coronagraphic observations and forward modeling in remotely deriving key shock properties in an otherwise inaccessible regime.

The influence of the Ar/O2 ratio on the electron density and electron temperature in microwave discharges

NASA Astrophysics Data System (ADS)

Espinho, S.; Hofmann, S.; Palomares, J. M.; Nijdam, S.

2017-10-01

The aim of this work is to study the properties of Ar-O2 microwave driven surfatron plasmas as a function of the Ar/O2 ratio in the gas mixture. The key parameters are the plasma electron density and electron temperature, which are estimated with Thomson scattering (TS) for O2 contents up to 50% of the total gas flow. A sharp drop in the electron density from {10}20 {{{m}}}-3 to approximately {10}18 {{{m}}}-3 is estimated as the O2 content in the gas mixture is increased up to 15%. For percentages of O2 lower than 10%, the electron temperature is estimated to be about 2-3 times higher than in the case of a pure argon discharge in the same conditions ({T}{{e}}≈ 1 eV) and gradually decreases as the O2 percentage is raised to 50%. However, for O2 percentages above 30%, the scattering spectra become Raman dominated, resulting in large uncertainties in the estimated electron densities and temperatures. The influence of photo-detached electrons from negative ions caused by the typical TS laser fluences is also likely to contribute to the uncertainty in the measured electron densities for high O2 percentages. Moreover, the detection limit of the system is reached for percentages of O2 higher than 25%. Additionally, both the electron density and temperature of microwave discharges with large Ar/O2 ratios are more sensitive to gas pressure variations.

Shape information from a critical point analysis of calculated electron density maps: application to DNA-drug systems

NASA Astrophysics Data System (ADS)

Leherte, L.; Allen, F. H.; Vercauteren, D. P.

1995-04-01

A computational method is described for mapping the volume within the DNA double helix accessible to a groove-binding antibiotic, netropsin. Topological critical point analysis is used to locate maxima in electron density maps reconstructed from crystallographically determined atomic coordinates. The peaks obtained in this way are represented as ellipsoids with axes related to local curvature of the electron density function. Combining the ellipsoids produces a single electron density function which can be probed to estimate effective volumes of the interacting species. Close complementarity between host and ligand in this example shows the method to be a good representation of the electron density function at various resolutions; while at the atomic level the ellipsoid method gives results which are in close agreement with those from the conventional, spherical, van der Waals approach.

Shape information from a critical point analysis of calculated electron density maps: Application to DNA-drug systems

NASA Astrophysics Data System (ADS)

Leherte, Laurence; Allen, Frank H.

1994-06-01

A computational method is described for mapping the volume within the DNA double helix accessible to the groove-binding antibiotic netropsin. Topological critical point analysis is used to locate maxima in electron density maps reconstructed from crystallographically determined atomic coordinates. The peaks obtained in this way are represented as ellipsoids with axes related to local curvature of the electron density function. Combining the ellipsoids produces a single electron density function which can be probed to estimate effective volumes of the interacting species. Close complementarity between host and ligand in this example shows the method to give a good representation of the electron density function at various resolutions. At the atomic level, the ellipsoid method gives results which are in close agreement with those from the conventional spherical van der Waals approach.

Intrinsic Enhancement of Dielectric Permittivity in (Nb + In) co-doped TiO2 single crystals.

PubMed

Kawarasaki, Masaru; Tanabe, Kenji; Terasaki, Ichiro; Fujii, Yasuhiro; Taniguchi, Hiroki

2017-07-13

The development of dielectric materials with colossal permittivity is important for the miniaturization of electronic devices and fabrication of high-density energy-storage devices. The electron-pinned defect-dipoles has been recently proposed to boost the permittivity of (Nb + In) co-doped TiO 2 to 10 5 . However, the follow-up studies suggest an extrinsic contribution to the colossal permittivity from thermally excited carriers. Herein, we demonstrate a marked enhancement in the permittivity of (Nb + In) co-doped TiO 2 single crystals at sufficiently low temperatures such that the thermally excited carriers are frozen out and exert no influence on the dielectric response. The results indicate that the permittivity attains quadruple of that for pure TiO 2 . This finding suggests that the electron-pinned defect-dipoles add an extra dielectric response to that of the TiO 2 host matrix. The results offer a novel approach for the development of functional dielectric materials with large permittivity by engineering complex defects into bulk materials.

Electronic functions of solid-to-liquid interfaces of organic semiconductor crystals and ionic liquid

NASA Astrophysics Data System (ADS)

Takeya, J.

2008-10-01

The environment of surface electrons at 'solid-to-liquid' interfaces is somewhat extreme, subjected to intense local electric fields or harsh chemical pressures that high-density ionic charge or polarization of mobile molecules create. In this proceedings, we argue functions of electronic carriers generated at the surface of organic semiconductor crystals in response to the local electric fields in the very vicinity of the interface to ionic liquid. The ionic liquids (ILs), or room temperature molten salts, are gaining considerable interest in the recent decade at the prospect of nonvolatile 'green solvents', with the development of chemically stable and nontoxic compounds. Moreover, such materials are also applied to electrolytes for lithium ion batteries and electric double-layer (EDL) capacitors. Our present solid-to-liquid interfaces of rubrene single crystals and ionic liquids work as fast-switching organic field-effect transistors (OFETs) with the highest transconductance, i.e. the most efficient response of the output current to the input voltage, among the OFETs ever built.

Field-effect enhanced triboelectric colloidal quantum dot flexible sensor

NASA Astrophysics Data System (ADS)

Meng, Lingju; Xu, Qiwei; Fan, Shicheng; Dick, Carson R.; Wang, Xihua

2017-10-01

Flexible electronics, which is of great importance as fundamental sensor and communication technologies for many internet-of-things applications, has established a huge market encroaching into the trillion-dollar market of solid state electronics. For the capability of being processed by printing or spraying, colloidal quantum dots (CQDs) play an increasingly important role in flexible electronics. Although the electrical properties of CQD thin-films are expected to be stable on flexible substrates, their electrical performance could be tuned for applications in flexible touch sensors. Here, we report CQD touch sensors employing polydimethylsiloxane (PDMS) triboelectric films. The electrical response of touching activity is enhanced by incorporating CQD field-effect transistors into the device architecture. Thanks to the use of the CQD thin film as a current amplifier, the field-effect CQD touch sensor shows a fast response to various touching materials, even being bent to a large curvature. It also shows a much higher output current density compared to a PDMS triboelectric touch sensor.

Large-Area High-Performance Flexible Pressure Sensor with Carbon Nanotube Active Matrix for Electronic Skin.

PubMed

Nela, Luca; Tang, Jianshi; Cao, Qing; Tulevski, George; Han, Shu-Jen

2018-03-14

Artificial "electronic skin" is of great interest for mimicking the functionality of human skin, such as tactile pressure sensing. Several important performance metrics include mechanical flexibility, operation voltage, sensitivity, and accuracy, as well as response speed. In this Letter, we demonstrate a large-area high-performance flexible pressure sensor built on an active matrix of 16 × 16 carbon nanotube thin-film transistors (CNT TFTs). Made from highly purified solution tubes, the active matrix exhibits superior flexible TFT performance with high mobility and large current density, along with a high device yield of nearly 99% over 4 inch sample area. The fully integrated flexible pressure sensor operates within a small voltage range of 3 V and shows superb performance featuring high spatial resolution of 4 mm, faster response than human skin (<30 ms), and excellent accuracy in sensing complex objects on both flat and curved surfaces. This work may pave the road for future integration of high-performance electronic skin in smart robotics and prosthetic solutions.

Electronic structure and electron momentum densities of Ag2CrO4

NASA Astrophysics Data System (ADS)

Meena, Seema Kumari; Ahuja, B. L.

2018-05-01

We present the first-ever experimental electron momentum density of Ag2CrO4 using 661.65 keV γ-rays from 20 Ci 137Cs source. To validate our experimental data, we have also deduced theoretical Compton profiles, energy bands and density of states using linear combination of atomic orbitals (LCAO) method in the framework of density functional theory. It is seen that the DFT-LDA gives a better agreement with experimental data than free atom model. The energy bands and density of states are also discussed.

Characterizing the performance of an affordable, multichannel conductivity probe for density measurements in stratified flows

NASA Astrophysics Data System (ADS)

Subramanian, Balaji; Carminati, Marco; Luzzatto-Fegiz, Paolo

2017-11-01

In stratified flows, conductivity (combined with temperature) is often used to measure density. The conductivity probes typically used can resolve very fine spatial scales, but on the downside they are fragile, expensive, sensitive to environmental noise and have only single channel capability. Recently a low-cost, robust, arduino-based probe called Conduino was developed, which can be valuable in a wide range of applications where resolving extremely small spatial scales is not needed. This probe uses micro-USB connectors as actual conductivity sensors with a custom designed electronic board for simultaneous acquisition from multiple probes, with conductivity resolution comparable to commercially available PME conductivity probe. A detailed assessment of performance of this Conduino probe is described here. To establish time response and sensitivity as a function of electrode geometry, we build a variety of shapes for different kinds of applications, with tip spacing ranging from 0.5-2.5 mm, and with electrode length ranging from 2.3-6 mm. We set up a two-layer density profile and traverse it rapidly, yielding a time response comparable to PME. The Conduino's multi-channel capability is used to operate probe arrays, which helps to construct density fields in stratified flows.

Solvatochromic shifts from coupled-cluster theory embedded in density functional theory

NASA Astrophysics Data System (ADS)

Höfener, Sebastian; Gomes, André Severo Pereira; Visscher, Lucas

2013-09-01

Building on the framework recently reported for determining general response properties for frozen-density embedding [S. Höfener, A. S. P. Gomes, and L. Visscher, J. Chem. Phys. 136, 044104 (2012)], 10.1063/1.3675845, in this work we report a first implementation of an embedded coupled-cluster in density-functional theory (CC-in-DFT) scheme for electronic excitations, where only the response of the active subsystem is taken into account. The formalism is applied to the calculation of coupled-cluster excitation energies of water and uracil in aqueous solution. We find that the CC-in-DFT results are in good agreement with reference calculations and experimental results. The accuracy of calculations is mainly sensitive to factors influencing the correlation treatment (basis set quality, truncation of the cluster operator) and to the embedding treatment of the ground-state (choice of density functionals). This allows for efficient approximations at the excited state calculation step without compromising the accuracy. This approximate scheme makes it possible to use a first principles approach to investigate environment effects with specific interactions at coupled-cluster level of theory at a cost comparable to that of calculations of the individual subsystems in vacuum.

High-latitude electron density observations from the IMAGE radio plasma imager

NASA Astrophysics Data System (ADS)

Henize, Vance Karl

2003-11-01

Before the IMAGE mission, electron densities in the high latitude, high altitude region of the magnetosphere were measured exclusively by in situ means. The Radio Plasma Imager instrument onboard IMAGE is capable of remotely observing electron densities between 0.01 and 100,000 e-/cm-3 from distances of several Earth radii or more. This allows a global view of the high latitude region that has a far greater accuracy than was previously possible. Soundings of the terrestrial magnetic cusp provide the first remote observations of the dynamics and poleward density profile of this feature continuously over a 60- minute interval. During steady quiet-time solar wind and interplanetary magnetic field conditions, the cusp is shown to be stable in both position and density structure with only slight variations in both. Peak electron densities within the cusp during this time are found to be somewhat higher than predicted. New procedures for deriving electron densities from radio sounding measurements are developed. The addition of curve fitting algorithms significantly increases the amount of useable data. Incorporating forward modeling techniques greatly reduces the computational time over traditional inversion methods. These methods are described in detail. A large number high latitude observations of ducted right-hand extraordinary mode waves made over the course of one year of the IMAGE mission are used to create a three dimensional model of the electron density profile of the terrestrial polar cap region. The dependence of electron density in the polar cap on average geocentric distance (d) is found to vary as d-6.6. This is a significantly steeper gradient than cited in earlier works such as Persoon et al., although the introduction of an asymptotic term provides for basic agreement in the limited region of their joint validity. Latitudinal and longitudinal variations are found to be insignificant. Both the mean profile power law index of the electron density profile and, to a stronger degree, its variance show dependence with the DST index.

LPWA using supersonic gas jet with tailored density profile

NASA Astrophysics Data System (ADS)

Kononenko, O.; Bohlen, S.; Dale, J.; D'Arcy, R.; Dinter, M.; Erbe, J. H.; Indorf, G.; di Lucchio, L.; Goldberg, L.; Gruse, J. N.; Karstensen, S.; Libov, V.; Ludwig, K.; Martinez de La Ossa, A.; Marutzky, F.; Niroula, A.; Osterhoff, J.; Quast, M.; Schaper, L.; Schwinkendorf, J.-P.; Streeter, M.; Tauscher, G.; Weichert, S.; Palmer, C.; Horbatiuk, Taras

2016-10-01

Laser driven plasma wakefield accelerators have been explored as a potential compact, reproducible source of relativistic electron bunches, utilising an electric field of many GV/m. Control over injection of electrons into the wakefield is of crucial importance in producing stable, mono-energetic electron bunches. Density tailoring of the target, to control the acceleration process, can also be used to improve the quality of the bunch. By using gas jets to provide tailored targets it is possible to provide good access for plasma diagnostics while also producing sharp density gradients for density down-ramp injection. OpenFOAM hydrodynamic simulations were used to investigate the possibility of producing tailored density targets in a supersonic gas jet. Particle-in-cell simulations of the resulting density profiles modelled the effect of the tailored density on the properties of the accelerated electron bunch. Here, we present the simulation results together with preliminary experimental measurements of electron and x-ray properties from LPWA experiments using gas jet targets and a 25 TW, 25 fs Ti:Sa laser system at DESY.

Ionization balance in Titan's nightside ionosphere

NASA Astrophysics Data System (ADS)

Vigren, E.; Galand, M.; Yelle, R. V.; Wellbrock, A.; Coates, A. J.; Snowden, D.; Cui, J.; Lavvas, P.; Edberg, N. J. T.; Shebanits, O.; Wahlund, J.-E.; Vuitton, V.; Mandt, K.

2015-03-01

Based on a multi-instrumental Cassini dataset we make model versus observation comparisons of plasma number densities, nP = (nenI)1/2 (ne and nI being the electron number density and total positive ion number density, respectively) and short-lived ion number densities (N+, CH2+, CH3+, CH4+) in the southern hemisphere of Titan's nightside ionosphere over altitudes ranging from 1100 and 1200 km and from 1100 to 1350 km, respectively. The nP model assumes photochemical equilibrium, ion-electron pair production driven by magnetospheric electron precipitation and dissociative recombination as the principal plasma neutralization process. The model to derive short-lived-ion number densities assumes photochemical equilibrium for the short-lived ions, primary ion production by electron-impact ionization of N2 and CH4 and removal of the short-lived ions through reactions with CH4. It is shown that the models reasonably reproduce the observations, both with regards to nP and the number densities of the short-lived ions. This is contrasted by the difficulties in accurately reproducing ion and electron number densities in Titan's sunlit ionosphere.

Plasmon-induced nonlinear response of silver atomic chains.

PubMed

Yan, Lei; Guan, Mengxue; Meng, Sheng

2018-05-10

Nonlinear response of a linear silver atomic chain upon ultrafast laser excitation has been studied in real time using the time-dependent density functional theory. We observe the presence of nonlinear responses up to the fifth order in tunneling current, which is ascribed to the excitation of high-energy electrons generated by Landau damping of plasmons. The nonlinear effect is enhanced after adsorption of polar molecules such as water due to the enhanced damping rates during plasmon decay. Increasing the length of atomic chains also increases the nonlinear response, favoring higher-order plasmon excitation. These findings offer new insights towards a complete understanding and ultimate control of plasmon-induced nonlinear phenomena to atomic precision.

Universal properties of materials with the Dirac dispersion relation of low-energy excitations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Protogenov, A. P., E-mail: alprot@appl.sci-nnov.ru; Chulkov, E. V.

2015-12-15

The N-terminal scheme is considered for studying the contribution of edge states to the response of a two-dimensional topological insulator. A universal distribution of the nonlocal resistance between terminals is determined in the ballistic transport approach. The calculated responses are identical to experimentally observed values. The spectral properties of surface electronic states in Weyl semimetals are also studied. The density of surface states is accurately determined. The universal behavior of these characteristics is a distinctive feature of the considered Dirac materials which can be used in practical applications.

A theoretical-electron-density databank using a model of real and virtual spherical atoms.

PubMed

Nassour, Ayoub; Domagala, Slawomir; Guillot, Benoit; Leduc, Theo; Lecomte, Claude; Jelsch, Christian

2017-08-01

A database describing the electron density of common chemical groups using combinations of real and virtual spherical atoms is proposed, as an alternative to the multipolar atom modelling of the molecular charge density. Theoretical structure factors were computed from periodic density functional theory calculations on 38 crystal structures of small molecules and the charge density was subsequently refined using a density model based on real spherical atoms and additional dummy charges on the covalent bonds and on electron lone-pair sites. The electron-density parameters of real and dummy atoms present in a similar chemical environment were averaged on all the molecules studied to build a database of transferable spherical atoms. Compared with the now-popular databases of transferable multipolar parameters, the spherical charge modelling needs fewer parameters to describe the molecular electron density and can be more easily incorporated in molecular modelling software for the computation of electrostatic properties. The construction method of the database is described. In order to analyse to what extent this modelling method can be used to derive meaningful molecular properties, it has been applied to the urea molecule and to biotin/streptavidin, a protein/ligand complex.

Measurement of electron density using reactance cutoff probe

DOE Office of Scientific and Technical Information (OSTI.GOV)

You, K. H.; Seo, B. H.; Kim, J. H.

2016-05-15

This paper proposes a new measurement method of electron density using the reactance spectrum of the plasma in the cutoff probe system instead of the transmission spectrum. The highly accurate reactance spectrum of the plasma-cutoff probe system, as expected from previous circuit simulations [Kim et al., Appl. Phys. Lett. 99, 131502 (2011)], was measured using the full two-port error correction and automatic port extension methods of the network analyzer. The electron density can be obtained from the analysis of the measured reactance spectrum, based on circuit modeling. According to the circuit simulation results, the reactance cutoff probe can measure themore » electron density more precisely than the previous cutoff probe at low densities or at higher pressure. The obtained results for the electron density are presented and discussed for a wide range of experimental conditions, and this method is compared with previous methods (a cutoff probe using the transmission spectrum and a single Langmuir probe).« less

Effect of electron-phonon coupling on energy and density of states renormalizations of dynamically screened graphene

NASA Astrophysics Data System (ADS)

Leblanc, J. P. F.; Carbotte, J. P.; Nicol, E. J.

2012-02-01

Motivated by recent tunneling and angle-resolved photoemission (ARPES) work [1,2], we explore the combined effect of electron-electron and electron-phonon couplings on the renormalized energy dispersion, the spectral function, and the density of states of doped graphene. We find that the plasmarons seen in ARPES are also observable in the density of states and appear as structures with quadratic dependence on energy about the minima. Further, we illustrate how knowledge of the slopes of both the density of states and the renormalized dispersion near the Fermi level can allow for the separation of momentum and frequency dependent renormalizations to the Fermi velocity. This analysis should allow for the isolation of the renormalization due to the electron-phonon interaction from that of the electron-electron interaction. [4pt] [1] Brar et al. Phys. Rev. Lett. 104, 036805 (2010) [2] Bostwick et al. Science 328, p.999 (2010)

Dayside ionosphere of Titan: Impact on calculated plasma densities due to variations in the model parameters

NASA Astrophysics Data System (ADS)

Mukundan, Vrinda; Bhardwaj, Anil

2018-01-01

A one dimensional photochemical model for the dayside ionosphere of Titan has been developed for calculating the density profiles of ions and electrons under steady state photochemical equilibrium condition. We concentrated on the T40 flyby of Cassini orbiter and used the in-situ measurements from instruments onboard Cassini as input to the model. An energy deposition model is employed for calculating the attenuated photon flux and photoelectron flux at different altitudes in Titan's ionosphere. We used the Analytical Yield Spectrum approach for calculating the photoelectron fluxes. Volume production rates of major primary ions, like, N2+, N+ , CH4+, CH3+, etc due to photon and photoelectron impact are calculated and used as input to the model. The modeled profiles are compared with the Cassini Ion Neutral Mass Spectrometer (INMS) and Langmuir Probe (LP) measurements. The calculated electron density is higher than the observation by a factor of 2 to 3 around the peak. We studied the impact of different model parameters, viz. photoelectron flux, ion production rates, electron temperature, dissociative recombination rate coefficients, neutral densities of minor species, and solar flux on the calculated electron density to understand the possible reasons for this discrepancy. Recent studies have shown that there is an overestimation in the modeled photoelectron flux and N2+ ion production rates which may contribute towards this disagreement. But decreasing the photoelectron flux (by a factor of 3) and N2+ ion production rate (by a factor of 2) decreases the electron density only by 10 to 20%. Reduction in the measured electron temperature by a factor of 5 provides a good agreement between the modeled and observed electron density. The change in HCN and NH3 densities affects the calculated densities of the major ions (HCNH+ , C2H5+, and CH5+); however the overall impact on electron density is not appreciable ( < 20%). Even though increasing the dissociative recombination rate coefficients of the ions C2H5+ and CH5+ by a factor of 10 reduces the difference between modeled and observed densities of the major ions, the modeled electron density is still higher than the observation by ∼ 60% at the peak. We suggest that there might be some unidentified chemical reactions that may account for the additional loss of plasma in Titan's ionosphere.

Use of micro-photoluminescence as a contactless measure of the 2D electron density in a GaAs quantum well

NASA Astrophysics Data System (ADS)

Kamburov, D.; Baldwin, K. W.; West, K. W.; Lyon, S.; Pfeiffer, L. N.; Pinczuk, A.

2017-06-01

We compare micro-photoluminescence (μPL) as a measure of the electron density in a clean, two-dimensional (2D) system confined in a GaAs quantum well (QW) to the standard magneto-transport technique. Our study explores the PL shape evolution across a number of molecular beam epitaxy-grown samples with different QW widths and 2D electron densities and notes its correspondence with the density obtained in magneto-transport measurements on these samples. We also measure the 2D density in a top-gated quantum well sample using both PL and transport and find that the two techniques agree to within a few percent over a wide range of gate voltages. We find that the PL measurements are sensitive to gate-induced 2D density changes on the order of 109 electrons/cm2. The spatial resolution of the PL density measurement in our experiments is 40 μm, which is already substantially better than the millimeter-scale resolution now possible in spatial density mapping using magneto-transport. Our results establish that μPL can be used as a reliable high spatial resolution technique for future contactless measurements of density variations in a 2D electron system.

Nonlinear structures and anomalous transport in partially magnetized E×B plasmas

DOE PAGES

Janhunen, Salomon; Smolyakov, Andrei; Chapurin, Oleksandr; ...

2017-12-29

Nonlinear dynamics of the electron-cyclotron instability driven by the electron E x B current in a crossed electric and magnetic field is studied. In the nonlinear regime, the instability proceeds by developing a large amplitude coherent wave driven by the energy input from the fundamental cyclotron resonance. Further evolution shows the formation of the long wavelength envelope akin to the modulational instability. Simultaneously, the ion density shows the development of a high-k content responsible for wave focusing and sharp peaks on the periodic cnoidal wave structure. Here, it is shown that the anomalous electron transport (along the direction of themore » applied electric field) is dominated by the long wavelength part of the turbulent spectrum.« less

Velocity-gauge real-time TDDFT within a numerical atomic orbital basis set

NASA Astrophysics Data System (ADS)

Pemmaraju, C. D.; Vila, F. D.; Kas, J. J.; Sato, S. A.; Rehr, J. J.; Yabana, K.; Prendergast, David

2018-05-01

The interaction of laser fields with solid-state systems can be modeled efficiently within the velocity-gauge formalism of real-time time dependent density functional theory (RT-TDDFT). In this article, we discuss the implementation of the velocity-gauge RT-TDDFT equations for electron dynamics within a linear combination of atomic orbitals (LCAO) basis set framework. Numerical results obtained from our LCAO implementation, for the electronic response of periodic systems to both weak and intense laser fields, are compared to those obtained from established real-space grid and Full-Potential Linearized Augmented Planewave approaches. Potential applications of the LCAO based scheme in the context of extreme ultra-violet and soft X-ray spectroscopies involving core-electronic excitations are discussed.

19.2% Efficient InP Heterojunction Solar Cell with Electron-Selective TiO2 Contact

PubMed Central

2015-01-01

We demonstrate an InP heterojunction solar cell employing an ultrathin layer (∼10 nm) of amorphous TiO2 deposited at 120 °C by atomic layer deposition as the transparent electron-selective contact. The TiO2 film selectively extracts minority electrons from the conduction band of p-type InP while blocking the majority holes due to the large valence band offset, enabling a high maximum open-circuit voltage of 785 mV. A hydrogen plasma treatment of the InP surface drastically improves the long-wavelength response of the device, resulting in a high short-circuit current density of 30.5 mA/cm2 and a high power conversion efficiency of 19.2%. PMID:25679010

Optical bistability and multistability via double dark resonance in graphene nanostructure

NASA Astrophysics Data System (ADS)

Seyyed, Hossein Asadpour; G, Solookinejad; M, Panahi; E Ahmadi, Sangachin

2016-06-01

Electrons in graphene nanoribbons can lead to exceptionally strong optical responses in the infrared and terahertz regions owing to their unusual dispersion relation. Therefore, on the basis of quantum optics and solid-material scientific principles, we show that optical bistability and multistability can be generated in graphene nanostructure under strong magnetic field. We also show that by adjusting the intensity and detuning of infrared laser field, the threshold intensity and hysteresis loop can be manipulated efficiently. The effects of the electronic cooperation parameter which are directly proportional to the electronic number density and the length of the graphene sample are discussed. Our proposed model may be useful for the nextgeneration all-optical systems and information processing based on nano scale devices.

19.2% Efficient InP Heterojunction Solar Cell with Electron-Selective TiO2 Contact.

PubMed

Yin, Xingtian; Battaglia, Corsin; Lin, Yongjing; Chen, Kevin; Hettick, Mark; Zheng, Maxwell; Chen, Cheng-Ying; Kiriya, Daisuke; Javey, Ali

2014-12-17

We demonstrate an InP heterojunction solar cell employing an ultrathin layer (∼10 nm) of amorphous TiO 2 deposited at 120 °C by atomic layer deposition as the transparent electron-selective contact. The TiO 2 film selectively extracts minority electrons from the conduction band of p-type InP while blocking the majority holes due to the large valence band offset, enabling a high maximum open-circuit voltage of 785 mV. A hydrogen plasma treatment of the InP surface drastically improves the long-wavelength response of the device, resulting in a high short-circuit current density of 30.5 mA/cm 2 and a high power conversion efficiency of 19.2%.

Location of the first plasma response to resonant magnetic perturbations in DIII-D H-mode plasmas

DOE Office of Scientific and Technical Information (OSTI.GOV)

Xiao, W. W.; Evans, T. E.; Tynan, G. R.

2016-04-27

The resonant location of the first plasma response to periodic toroidal phase flips of a Resonant Magnetic Perturbation (RMP) field is experimentally identified in the DIII-D tokamak using phase minima of the modulated plasma density and toroidal rotation relative to the RMP field. Furthermore, the plasma response coincides with the q=3 rational surface and electron fluid velocity null, which is consistent with simulations of the plasma response to the RMP field from a resistive Magnetohydrodynamics modeling. We also observe an asymmetric propagation of the particle and the momentum from the resonant location of the plasma response to the RMP intomore » to core and into the plasma edge.« less

Self consistent solution of Schrödinger Poisson equations and some electronic properties of ZnMgO/ZnO hetero structures

NASA Astrophysics Data System (ADS)

Uslu, Salih; Yarar, Zeki

2017-02-01

The epitaxial growth of quantum wells composed of high quality allows the production and application to their device of new structures in low dimensions. The potential profile at the junction is determined by free carriers and by the level of doping. Therefore, the shape of potential is obtained by the electron density. Energy level determines the number of electrons that can be occupied at every level. Energy levels and electron density values of each level must be calculated self consistently. Starting with V(z) test potential, wave functions and electron densities for each energy levels can be calculated to solve Schrödinger equation. If Poisson's equation is solved with the calculated electron density, the electrostatic potential can be obtained. The new V(z) potential can be calculated with using electrostatic potential found beforehand. Thus, the obtained values are calculated self consistently to a certain error criterion. In this study, the energy levels formed in the interfacial potential, electron density in each level and the wave function dependence of material parameters were investigated self consistently.

Laser collisional induced fluorescence electron density measurements as a function of ring bias and the onset of anode spot formation in a ring cusp magnetic field

NASA Astrophysics Data System (ADS)

Arthur, N. A.; Foster, J. E.; Barnat, E. V.

2018-05-01

Two-dimensional electron density measurements are made in a magnetic ring cusp discharge using laser collisional induced fluorescence. The magnet rings are isolated from the anode structure such that they can be biased independently in order to modulate electron flows through the magnetic cusps. Electron density images are captured as a function of bias voltage in order to assess the effects of current flow through the cusp on the spatial extent of the cusp. We anticipated that for a fixed current density being funneled through the magnetic cusp, the leak width would necessarily increase. Unexpectedly, the leak width, as measured by LCIF images, does not increase. This suggests that the current density is not constant, and that possibly either electrons are being heated or additional ionization events are occurring within the cusp. Spatially resolving electron temperature would be needed to determine if electrons are being heated within the cusp. We also observe breakdown of the anode magnetosheath and formation of anode spots at high bias voltage.

Detection of an electron beam in a high density plasma via an electrostatic probe

NASA Astrophysics Data System (ADS)

Majeski, Stephen; Yoo, Jongsoo; Zweben, Stewart; Yamada, Masaaki

2018-07-01

An electron beam is detected by a 1D floating potential probe array in a relatively high density (1012–1013 cm‑3) and low temperature (∼5 eV) plasma of the Magnetic Reconnection Experiment. Clear perturbations in the floating potential profile by the electron beam are observed. Based on the floating potential profile and a current balance equation to the probe array tips, the effective width of the electron beam is determined, from which we determine the radial and toroidal beam current density profiles. After the profile of the electron beam is specified from the measured beam current, we demonstrate the consistency of the current balance equation and the location of the perturbation is also in agreement with field line mapping. No significant broadening of the electron beam is observed after the beam propagates for tens of centimeters through the high density plasma. These results prove that the field line mapping is, in principle, possible in high density plasmas.

Detection of an electron beam in a high density plasma via an electrostatic probe

DOE Office of Scientific and Technical Information (OSTI.GOV)

Majeski, Stephen; Yoo, Jongsoo; Zweben, Stewart

Here, an electron beam is detected by a 1D floating potential probe array in a relatively high density (10 12–10 13 cm -3) and low temperature (~5 eV) plasma of the Magnetic Reconnection Experiment. Clear perturbations in the floating potential profile by the electron beam are observed. Based on the floating potential profile and a current balance equation to the probe array tips, the effective width of the electron beam is determined, from which we determine the radial and toroidal beam current density profiles. After the profile of the electron beam is specified from the measured beam current, we demonstratemore » the consistency of the current balance equation and the location of the perturbation is also in agreement with field line mapping. No significant broadening of the electron beam is observed after the beam propagates for tens of centimeters through the high density plasma. These results prove that the field line mapping is, in principle, possible in high density plasmas.« less

Density Functionals of Chemical Bonding

PubMed Central

Putz, Mihai V.

2008-01-01

The behavior of electrons in general many-electronic systems throughout the density functionals of energy is reviewed. The basic physico-chemical concepts of density functional theory are employed to highlight the energy role in chemical structure while its extended influence in electronic localization function helps in chemical bonding understanding. In this context the energy functionals accompanied by electronic localization functions may provide a comprehensive description of the global-local levels electronic structures in general and of chemical bonds in special. Becke-Edgecombe and author’s Markovian electronic localization functions are discussed at atomic, molecular and solid state levels. Then, the analytical survey of the main workable kinetic, exchange, and correlation density functionals within local and gradient density approximations is undertaken. The hierarchy of various energy functionals is formulated by employing both the parabolic and statistical correlation degree of them with the electronegativity and chemical hardness indices by means of quantitative structure-property relationship (QSPR) analysis for basic atomic and molecular systems. PMID:19325846

Approaching an experimental electron density model of the biologically active trans -epoxysuccinyl amide group-Substituent effects vs. crystal packing

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shi, Ming W.; Stewart, Scott G.; Sobolev, Alexandre N.

The trans-epoxysuccinyl amide group as a biologically active moiety in cysteine protease inhibitors such as loxistatin acid E64c has been used as a benchmark system for theoretical studies of environmental effects on the electron density of small active ingredients in relation to their biological activity. Here, the synthesis and the electronic properties of the smallest possible active site model compound are reported to close the gap between the unknown experimental electron density of trans-epoxysuccinyl amides and the well-known function of related drugs. Intramolecular substituent effects are separated from intermolecular crystal packing effects on the electron density, which allows us tomore » predict the conditions under which an experimental electron density investigation on trans-epoxysuccinyl amides will be possible. In this context, the special importance of the carboxylic acid function in the model compound for both crystal packing and biological activity is revealed through the novel tool of model energy analysis.« less

Detection of an electron beam in a high density plasma via an electrostatic probe

DOE PAGES

Majeski, Stephen; Yoo, Jongsoo; Zweben, Stewart; ...

2018-05-08

Here, an electron beam is detected by a 1D floating potential probe array in a relatively high density (10 12–10 13 cm -3) and low temperature (~5 eV) plasma of the Magnetic Reconnection Experiment. Clear perturbations in the floating potential profile by the electron beam are observed. Based on the floating potential profile and a current balance equation to the probe array tips, the effective width of the electron beam is determined, from which we determine the radial and toroidal beam current density profiles. After the profile of the electron beam is specified from the measured beam current, we demonstratemore » the consistency of the current balance equation and the location of the perturbation is also in agreement with field line mapping. No significant broadening of the electron beam is observed after the beam propagates for tens of centimeters through the high density plasma. These results prove that the field line mapping is, in principle, possible in high density plasmas.« less

A Non-Neutral Plasma Device: Electron Beam Penning Trap

NASA Astrophysics Data System (ADS)

Zhuang, Ge; Liu, Wan-dong; Zheng, Jian; Fu, Cheng-jiang; Bai, Bo; Chi, Ji; Zhao, Kai; Xie, Jin-lin; Liang, Xiao-ping; Yu, Chang-xuan

1999-12-01

An electron beam Penning trap (EBPT) non- neutral plasma system, built to investigate the formation of a dense electron core with the density beyond Brillouin limit and possible application to fusion research, has been described. The density in the center of the EBPT has been verified to be up to 10 times of Brillouin density limit.

Radio-Tomographic Images of Post-midnight Equatorial Plasma Depletions

NASA Astrophysics Data System (ADS)

Hei, M. A.; Bernhardt, P. A.; Siefring, C. L.; Wilkens, M.; Huba, J. D.; Krall, J.; Valladares, C. E.; Heelis, R. A.; Hairston, M. R.; Coley, W. R.; Chau, J. L.

2013-12-01

For the first time, post-midnight equatorial plasma depletions (EPDs) have been imaged in the longitude-altitude plane using radio-tomography. High-resolution (~10 km × 10 km) electron-density reconstructions were created from total electron content (TEC) data using an array of receivers sited in Peru and the Multiplicative Algebraic Reconstruction Technique (MART) inversion algorithm. TEC data were obtained from the 150 and 400 MHz signals transmitted by the CERTO beacon on the C/NOFS satellite. In-situ electron density data from the C/NOFS CINDI instrument and electron density profiles from the UML Jicamarca ionosonde were used to generate an initial guess for the MART inversion, and also to constrain the inversion process. Observed EPDs had widths of 100-1000 km, spacings of 300-900 km, and often appeared 'pinched off' at the bottom. Well-developed EPDs appeared on an evening with a very small (4 m/s) Pre-Reversal-Enhancement (PRE), suggesting that postmidnight enhancements of the vertical plasma drift and/or seeding-induced uplifts (e.g. gravity waves) were responsible for driving the Rayleigh-Taylor Instability into the nonlinear regime on this night. On another night the Jicamarca ISR recorded postmidnight (~0230 LT) Eastward electric fields nearly twice as strong as the PRE fields seven hours earlier. These electric fields lifted the whole ionosphere, including embedded EPDs, over a longitude range ~14° wide. CINDI detected a dawn depletion in exactly the area where the reconstruction showed an uplifted EPD. Strong Equatorial Spread-F observed by the Jicamarca ionosonde during receiver observation times confirmed the presence of ionospheric irregularities.

The 1973 solar occultation of the Crab Nebula pulsar

NASA Technical Reports Server (NTRS)

Weisberg, J. M.

1975-01-01

The mean electron density of the solar corona was determined by measuring the dispersion of radiofrequency pulses from pulsar NP 0532 during the June 1973 solar occultation. Trends continued which were noticed in 1971 as solar activity declined. Model fitting results suggest that the corona continued to become even more concentrated toward the equator in 1973 than in 1971. The number density of electrons in most regions decreased. The best model of the distribution of corona electrons is suggested to be one with zero density at the poles. K-corona isophotes and contours of equal path-integrated density are presented for several models. Electron density versus date and position in the corona are tabulated. It is seen that there is no simple relationship between the onset of major solar activity and density or scattering enhancements.

Three dimensional fluid-kinetic model of a magnetically guided plasma jet

NASA Astrophysics Data System (ADS)

Ramos, Jesús J.; Merino, Mario; Ahedo, Eduardo

2018-06-01

A fluid-kinetic model of the collisionless plasma flow in a convergent-divergent magnetic nozzle is presented. The model combines the leading-order Vlasov equation and the fluid continuity and perpendicular momentum equation for magnetized electrons, and the fluid equations for cold ions, which must be solved iteratively to determine the self-consistent plasma response in a three-dimensional magnetic field. The kinetic electron solution identifies three electron populations and provides the plasma density and pressure tensor. The far downstream asymptotic behavior shows the anisotropic cooling of the electron populations. The fluid equations determine the electric potential and the fluid velocities. In the small ion-sound gyroradius case, the solution is constructed one magnetic line at a time. In the large ion-sound gyroradius case, ion detachment from magnetic lines makes the problem fully three-dimensional.

Talbot-Lau x-ray deflectometry phase-retrieval methods for electron density diagnostics in high-energy density experiments.

PubMed

Valdivia, Maria Pia; Stutman, Dan; Stoeckl, Christian; Mileham, Chad; Begishev, Ildar A; Bromage, Jake; Regan, Sean P

2018-01-10

Talbot-Lau x-ray interferometry uses incoherent x-ray sources to measure refraction index changes in matter. These measurements can provide accurate electron density mapping through phase retrieval. An adaptation of the interferometer has been developed in order to meet the specific requirements of high-energy density experiments. This adaptation is known as a moiré deflectometer, which allows for single-shot capabilities in the form of interferometric fringe patterns. The moiré x-ray deflectometry technique requires a set of object and reference images in order to provide electron density maps, which can be costly in the high-energy density environment. In particular, synthetic reference phase images obtained ex situ through a phase-scan procedure, can provide a feasible solution. To test this procedure, an object phase map was retrieved from a single-shot moiré image obtained from a plasma-produced x-ray source. A reference phase map was then obtained from phase-stepping measurements using a continuous x-ray tube source in a small laboratory setting. The two phase maps were used to retrieve an electron density map. A comparison of the moiré and phase-stepping phase-retrieval methods was performed to evaluate single-exposure plasma electron density mapping for high-energy density and other transient plasma experiments. It was found that a combination of phase-retrieval methods can deliver accurate refraction angle mapping. Once x-ray backlighter quality is optimized, the ex situ method is expected to deliver electron density mapping with improved resolution. The steps necessary for improved diagnostic performance are discussed.

Effects of strain on ferroelectric polarization and magnetism in orthorhombic HoMnO3

NASA Astrophysics Data System (ADS)

Iuşan, Diana; Yamauchi, Kunihiko; Barone, Paolo; Sanyal, Biplab; Eriksson, Olle; Profeta, Gianni; Picozzi, Silvia

2013-01-01

We explore how the ferroelectric polarization of antiferromagnetic E-type orthorhombic HoMnO3 can be increased, by investigating the effects of in-plane strain on both the magnetic properties and the ferroelectric polarization, using combined density functional theory calculations and a model Hamiltonian technique. Our results show that the net polarization is strongly enhanced under compressive strain, due to an increase of the elec-tronic contribution to the polarization. In contrast, the ionic contribution is found to decrease. We identify the electron-lattice coupling, due to Jahn-Teller (JT) distortions, and its response to strain, to be responsible for the observed behavior. The JT-induced orbital ordering of occupied Mn-eg1 electrons in alternating 3x2-r23y2-r2 orbital states in the unstrained structure, changes under in-plane compressive strain to a mixture with x2-z2y2-z2 states. The asymmetric hopping of eg electrons between Mn ions along zigzag spin chains (typical of the AFM-E spin configuration) is therefore enhanced under strain, explaining the large value of the polarization. Using a degenerate double-exchange model including electron-phonon interaction, we reproduce the change in the orbital ordering pattern. In this picture, the orbital ordering change is related to a change of the Berry phase of the eg electrons. This causes an increase of the electronic contribution to the polarization.

Precision Electron Density Measurements in the SSX MHD Wind Tunnel

NASA Astrophysics Data System (ADS)

Suen-Lewis, Emma M.; Barbano, Luke J.; Shrock, Jaron E.; Kaur, Manjit; Schaffner, David A.; Brown, Michael R.

2017-10-01

We characterize fluctuations of the line averaged electron density of Taylor states produced by the magnetized coaxial plasma gun of the SSX device using a 632.8 nm HeNe laser interferometer. The analysis method uses the electron density dependence of the refractive index of the plasma to determine the electron density of the Taylor states. Typical magnetic field and density values in the SSX device approach about B ≅ 0.3 T and n = 0 . 4 ×1016 cm-3 . Analysis is improved from previous density measurement methods by developing a post-processing method to remove relative phase error between interferometer outputs and to account for approximately linear phase drift due to low-frequency mechanical vibrations of the interferometer. Precision density measurements coupled with local measurements of the magnetic field will allow us to characterize the wave composition of SSX plasma via density vs. magnetic field correlation analysis, and compare the wave composition of SSX plasma with that of the solar wind. Preliminary results indicate that density and magnetic field appear negatively correlated. Work supported by DOE ARPA-E ALPHA program.

Measurement of electron density and electron temperature of a cascaded arc plasma using laser Thomson scattering compared to an optical emission spectroscopic approach

NASA Astrophysics Data System (ADS)

Yong, WANG; Cong, LI; Jielin, SHI; Xingwei, WU; Hongbin, DING

2017-11-01

As advanced linear plasma sources, cascaded arc plasma devices have been used to generate steady plasma with high electron density, high particle flux and low electron temperature. To measure electron density and electron temperature of the plasma device accurately, a laser Thomson scattering (LTS) system, which is generally recognized as the most precise plasma diagnostic method, has been established in our lab in Dalian University of Technology. The electron density has been measured successfully in the region of 4.5 × 1019 m-3 to 7.1 × 1020 m-3 and electron temperature in the region of 0.18 eV to 0.58 eV. For comparison, an optical emission spectroscopy (OES) system was established as well. The results showed that the electron excitation temperature (configuration temperature) measured by OES is significantly higher than the electron temperature (kinetic electron temperature) measured by LTS by up to 40% in the given discharge conditions. The results indicate that the cascaded arc plasma is recombining plasma and it is not in local thermodynamic equilibrium (LTE). This leads to significant error using OES when characterizing the electron temperature in a non-LTE plasma.

A technique for routinely updating the ITU-R database using radio occultation electron density profiles

NASA Astrophysics Data System (ADS)

Brunini, Claudio; Azpilicueta, Francisco; Nava, Bruno

2013-09-01

Well credited and widely used ionospheric models, such as the International Reference Ionosphere or NeQuick, describe the variation of the electron density with height by means of a piecewise profile tied to the F2-peak parameters: the electron density,, and the height, . Accurate values of these parameters are crucial for retrieving reliable electron density estimations from those models. When direct measurements of these parameters are not available, the models compute the parameters using the so-called ITU-R database, which was established in the early 1960s. This paper presents a technique aimed at routinely updating the ITU-R database using radio occultation electron density profiles derived from GPS measurements gathered from low Earth orbit satellites. Before being used, these radio occultation profiles are validated by fitting to them an electron density model. A re-weighted Least Squares algorithm is used for down-weighting unreliable measurements (occasionally, entire profiles) and to retrieve and values—together with their error estimates—from the profiles. These values are used to monthly update the database, which consists of two sets of ITU-R-like coefficients that could easily be implemented in the IRI or NeQuick models. The technique was tested with radio occultation electron density profiles that are delivered to the community by the COSMIC/FORMOSAT-3 mission team. Tests were performed for solstices and equinoxes seasons in high and low-solar activity conditions. The global mean error of the resulting maps—estimated by the Least Squares technique—is between and elec/m for the F2-peak electron density (which is equivalent to 7 % of the value of the estimated parameter) and from 2.0 to 5.6 km for the height (2 %).

Dynamic kinetic energy potential for orbital-free density functional theory.

PubMed

Neuhauser, Daniel; Pistinner, Shlomo; Coomar, Arunima; Zhang, Xu; Lu, Gang

2011-04-14

A dynamic kinetic energy potential (DKEP) is developed for time-dependent orbital-free (TDOF) density function theory applications. This potential is constructed to affect only the dynamical (ω ≠ 0) response of an orbital-free electronic system. It aims at making the orbital-free simulation respond in the same way as that of a noninteracting homogenous electron gas (HEG), as required by a correct kinetic energy, therefore enabling extension of the success of orbital-free density functional theory in the static case (e.g., for embedding and description of processes in bulk materials) to dynamic processes. The potential is constructed by expansions of terms, each of which necessitates only simple time evolution (concurrent with the TDOF evolution) and a spatial convolution at each time-step. With 14 such terms a good fit is obtained to the response of the HEG at a large range of frequencies, wavevectors, and densities. The method is demonstrated for simple jellium spheres, approximating Na(9)(+) and Na(65)(+) clusters. It is applicable both to small and large (even ultralarge) excitations and the results converge (i.e., do not blow up) as a function of time. An extension to iterative frequency-resolved extraction is briefly outlined, as well as possibly numerically simpler expansions. The approach could also be extended to fit, instead of the HEG susceptibility, either an experimental susceptibility or a theoretically derived one for a non-HEG system. The DKEP potential should be a powerful tool for embedding a dynamical system described by a more accurate method (such as time-dependent density functional theory, TDDFT) in a large background described by TDOF with a DKEP potential. The type of expansions used and envisioned should be useful for other approaches, such as memory functionals in TDDFT. Finally, an appendix details the formal connection between TDOF and TDDFT.

Electronic properties of doped and defective NiO: A quantum Monte Carlo study

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shin, Hyeondeok; Luo, Ye; Ganesh, Panchapakesan

NiO is a canonical Mott (or charge-transfer) insulator and as such is notoriously difficult to describe using density functional theory (DFT) based electronic structure methods. Doped Mott insulators such as NiO are of interest for various applications but rigorous theoretical descriptions are lacking. Here, we use quantum Monte Carlo methods, which very accurately include electron-electron interactions, to examine energetics, charge- and spin-structures of NiO with various point defects, such as vacancies or substitutional doping with potassium. The formation energy of a potassium dopant is significantly lower than for a Ni vacancy, making potassium an attractive monovalent dopant for NiO. Wemore » compare our results with DFT results that include an on-site Hubbard U (DFT+U) to account for correlations and find relatively large discrepancies for defect formation energies as well as for charge and spin redistributions in the presence of point defects. Finally, it is unlikely that single-parameter fixes of DFT may be able to obtain accurate accounts of anything but a single parameter, e.g., band gap; responses that, maybe in addition to the band gap, depend in subtle and complex ways on ground state properties, such as charge and spin densities, are likely to contain quantitative and qualitative errors.« less

Electronic properties of doped and defective NiO: A quantum Monte Carlo study

DOE PAGES

Shin, Hyeondeok; Luo, Ye; Ganesh, Panchapakesan; ...

2017-12-28

NiO is a canonical Mott (or charge-transfer) insulator and as such is notoriously difficult to describe using density functional theory (DFT) based electronic structure methods. Doped Mott insulators such as NiO are of interest for various applications but rigorous theoretical descriptions are lacking. Here, we use quantum Monte Carlo methods, which very accurately include electron-electron interactions, to examine energetics, charge- and spin-structures of NiO with various point defects, such as vacancies or substitutional doping with potassium. The formation energy of a potassium dopant is significantly lower than for a Ni vacancy, making potassium an attractive monovalent dopant for NiO. Wemore » compare our results with DFT results that include an on-site Hubbard U (DFT+U) to account for correlations and find relatively large discrepancies for defect formation energies as well as for charge and spin redistributions in the presence of point defects. Finally, it is unlikely that single-parameter fixes of DFT may be able to obtain accurate accounts of anything but a single parameter, e.g., band gap; responses that, maybe in addition to the band gap, depend in subtle and complex ways on ground state properties, such as charge and spin densities, are likely to contain quantitative and qualitative errors.« less

Response of the Shockley surface state to an external electrical field: A density-functional theory study of Cu(111)

NASA Astrophysics Data System (ADS)

Berland, K.; Einstein, T. L.; Hyldgaard, P.

2012-01-01

The response of the Cu(111) Shockley surface state to an external electrical field is characterized by combining a density-functional theory calculation for a slab geometry with an analysis of the Kohn-Sham wave functions. Our analysis is facilitated by a decoupling of the Kohn-Sham states via a rotation in Hilbert space. We find that the surface state displays isotropic dispersion, quadratic until the Fermi wave vector but with a significant quartic contribution beyond. We calculate the shift in energetic position and effective mass of the surface state for an electrical field perpendicular to the Cu(111) surface; the response is linear over a broad range of field strengths. We find that charge transfer occurs beyond the outermost copper atoms and that accumulation of electrons is responsible for a quarter of the screening of the electrical field. This allows us to provide well converged determinations of the field-induced changes in the surface state for a moderate number of layers in the slab geometry.

Comparisons of ionospheric electron density distributions reconstructed by GPS computerized tomography, backscatter ionograms, and vertical ionograms

NASA Astrophysics Data System (ADS)

Zhou, Chen; Lei, Yong; Li, Bofeng; An, Jiachun; Zhu, Peng; Jiang, Chunhua; Zhao, Zhengyu; Zhang, Yuannong; Ni, Binbin; Wang, Zemin; Zhou, Xuhua

2015-12-01

Global Positioning System (GPS) computerized ionosphere tomography (CIT) and ionospheric sky wave ground backscatter radar are both capable of measuring the large-scale, two-dimensional (2-D) distributions of ionospheric electron density (IED). Here we report the spatial and temporal electron density results obtained by GPS CIT and backscatter ionogram (BSI) inversion for three individual experiments. Both the GPS CIT and BSI inversion techniques demonstrate the capability and the consistency of reconstructing large-scale IED distributions. To validate the results, electron density profiles obtained from GPS CIT and BSI inversion are quantitatively compared to the vertical ionosonde data, which clearly manifests that both methods output accurate information of ionopsheric electron density and thereby provide reliable approaches to ionospheric soundings. Our study can improve current understanding of the capability and insufficiency of these two methods on the large-scale IED reconstruction.

Electron Densities Near Io from Galileo Plasma Wave Observations

NASA Technical Reports Server (NTRS)

Gurnett, D. A.; Persoon, A. M.; Kurth, W. S.; Roux, A.; Bolton, S. J.

2001-01-01

This paper presents an overview of electron densities obtained near Io from the Galileo plasma wave instrument during the first four flybys of Io. These flybys were Io, which was a downstream wake pass that occurred on December 7, 1995; I24, which was an upstream pass that occurred on October 11, 1999; I25, which was a south polar pass that occurred on November 26, 1999; and I27, which was an upstream pass that occurred on February 22, 2000. Two methods were used to measure the electron density. The first was based on the frequency of upper hybrid resonance emissions, and the second was based on the low-frequency cutoff of electromagnetic radiation at the electron plasma frequency. For three of the flybys, Io, I25, and I27, large density enhancements were observed near the closest approach to Io. The peak electron densities ranged from 2.1 to 6.8 x 10(exp 4) per cubic centimeters. These densities are consistent with previous radio occultation measurements of Io's ionosphere. No density enhancement was observed during the I24 flyby, most likely because the spacecraft trajectory passed too far upstream to penetrate Io's ionosphere. During two of the flybys, I25 and I27, abrupt step-like changes were observed at the outer boundaries of the region of enhanced electron density. Comparisons with magnetic field models and energetic particle measurements show that the abrupt density steps occur as the spacecraft penetrated the boundary of the Io flux tube, with the region of high plasma density on the inside of the flux tube. Most likely the enhanced electron density within the Io flux tube is associated with magnetic field lines that are frozen to Io by the high conductivity of Io's atmosphere, thereby enhancing the escape of plasma along the magnetic field lines that pass through Io's ionosphere.

Anisotropic high-harmonic generation in bulk crystals

DOE Office of Scientific and Technical Information (OSTI.GOV)

You, Yong Sing; Reis, David A.; Ghimire, Shambhu

2016-11-21

The microscopic valence electron density determines the optical, electronic, structural and thermal properties of materials. However, current techniques for measuring this electron charge density are limited: for example, scanning tunnelling microscopy is confined to investigations at the surface, and electron diffraction requires very thin samples to avoid multiple scattering. Therefore, an optical method is desirable for measuring the valence charge density of bulk materials. Since the discovery of high-harmonic generation (HHG) in solids, there has been growing interest in using HHG to probe the electronic structure of solids. Here, using single-crystal MgO, we demonstrate that high-harmonic generation in solids ismore » sensitive to interatomic bonding. We find that harmonic efficiency is enhanced (diminished) for semi-classical electron trajectories that connect (avoid) neighbouring atomic sites in the crystal. Finally, these results indicate the possibility of using materials’ own electrons for retrieving the interatomic potential and thus the valence electron density, and perhaps even wavefunctions, in an all-optical setting.« less

Decay of the electron number density in the nitrogen afterglow using a hairpin resonator probe

DOE Office of Scientific and Technical Information (OSTI.GOV)

Siefert, Nicholas S.; Ganguly, Biswa N.; Sands, Brian L.

A hairpin resonator was used to measure the electron number density in the afterglow of a nitrogen glow discharge (p=0.25-0.75 Torr). Electron number densities were measured using a time-dependent approach similar to the approach used by Spencer et al. [J. Phys. D 20, 923 (1987)]. The decay time of the electron number density was used to determine the electron temperature in the afterglow, assuming a loss of electrons via ambipolar diffusion to the walls. The electron temperature in the near afterglow remained between 0.4 and 0.6 eV, depending on pressure. This confirms the work by Guerra et al. [IEEE Trans.more » Plasma. Sci. 31, 542 (2003)], who demonstrated experimentally and numerically that the electron temperature stays significantly above room temperature via superelastic collisions with highly vibrationally excited ground state molecules and metastables, such as A {sup 3}{sigma}{sub u}{sup +}.« less

Scalable Methods for Electronic Excitations and Optical Responses of Nanostructures: Mathematics to Algorithms to Observables

DOE Office of Scientific and Technical Information (OSTI.GOV)

Carter, Emily A

2013-02-02

Kohn-Sham density functional theory (DFT) is a powerful, well-established tool for the study of condensed phase electronic structure. However, there are still a number of situations where its applicability is limited. The basic theme of our research is the development of first principles electronic structure approaches for condensed matter that goes beyond what can currently be done with standard implementations ofKohn-Sham DFT. Our efforts to this end have focused on two classes or' methods. The first addresses the well-lmown inability of DFT to handle strong, many-body electron correlation effects. Our approach is a DFT -based embedding theory, to treat localizedmore » features (e.g. impurity, adsorbate, vacancy, etc.) embedded in a periodic, metallic crystal. A description for the embedded region is provided by explicitly correlated, ab initio wave function methods. DFT, as a fo1n1ally ground state theory, does not give a good description of excited states; an additional feature of our approach is the ability to obtain excitations localized in this region. We apply our method to a first-principles study of the adsorption of a single magnetic Co ada tom on non-magnetic Cu( 111 ), a known Kondo system whose behavior is governed by strong electron correlation. The second class of methods that we are developing is an orbital-free density functional theory (OFDFT), which addresses the speed limitations ofKohn-Sham DFT. OFDFT is a powerful, O(N) scaling method for electronic structure calculations. Unlike Kohn-Sham DFT, OFDFT goes back to the original Hohenberg-Kohn idea of directly optimizing an energy functional which is an explicit functional of the density, without invoking an orbital description. This eliminates the need to manipulate orbitals, which leads to O(N{sup 3}) scaling in the Kahn-Sham approach. The speed of OFDFT allows direct electronic structure calculations on large systems on the order of thousands to tens of thousands of atoms, an expensive feat within Kohn-Sham. Due to our incomplete knowledge of the exact, universal energy density functional, this speedup comes at the cost of some accuracy with respect to Kohn-Sham methods. However, OFDFT has been shown to be remarkably accurate with respect to Kohn-Sham when used in the study of nearly-free-electron-like metals, e.g., AI, for which good density functionals have been derived. Examples of past applications of OFDFT include the prediction of properties of bulk crystals, surfaces, vacancies, vacancy clusters, nanoclusters, and dislocations, as well as OFDFT -based multiscale simulations of nanoindentation in AI and Al-Mg alloys.« less

Quantum electronic stress: density-functional-theory formulation and physical manifestation.

PubMed

Hu, Hao; Liu, Miao; Wang, Z F; Zhu, Junyi; Wu, Dangxin; Ding, Hepeng; Liu, Zheng; Liu, Feng

2012-08-03

The concept of quantum electronic stress (QES) is introduced and formulated within density functional theory to elucidate extrinsic electronic effects on the stress state of solids and thin films in the absence of lattice strain. A formal expression of QES (σ(QE)) is derived in relation to deformation potential of electronic states (Ξ) and variation of electron density (Δn), σ(QE) = ΞΔn as a quantum analog of classical Hooke's law. Two distinct QES manifestations are demonstrated quantitatively by density functional theory calculations: (1) in the form of bulk stress induced by charge carriers and (2) in the form of surface stress induced by quantum confinement. Implications of QES in some physical phenomena are discussed to underlie its importance.

Magnetoelectric effect in bilayer graphene controlled by valley-isospin density

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zülicke, U.; Winkler, R.

2014-09-01

We show that bilayer graphene (BLG) exhibits magnetoelectric (ME) effects that are formally similar to those commonly seen in band insulators with broken inversion and time-reversal symmetries. Three unusual features characterize the ME responses exhibited by BLG: (i) unlike most other ME media, BLG is a conductor, (ii) BLG has a nonquantized ME coupling even though its electronic structure does not break parity and time-reversal symmetry, and (iii) the magnitude of the ME coupling in BLG is determined by the valley-isospin density, which can be manipulated experimentally. This last property also enables a purely electric measurement of valley-isospin densities. Whilemore » our theoretical arguments use BLG as an example, they are generally valid for any material with similar symmetries« less

DNA-based nanobiostructured devices: The role of quasiperiodicity and correlation effects

NASA Astrophysics Data System (ADS)

Albuquerque, E. L.; Fulco, U. L.; Freire, V. N.; Caetano, E. W. S.; Lyra, M. L.; de Moura, F. A. B. F.

2014-02-01

The purpose of this review is to present a comprehensive and up-to-date account of the main physical properties of DNA-based nanobiostructured devices, stressing the role played by their quasi-periodicity arrangement and correlation effects. Although the DNA-like molecule is usually described as a short-ranged correlated random ladder, artificial segments can be grown following quasiperiodic sequences as, for instance, the Fibonacci and Rudin-Shapiro ones. They have interesting properties like a complex fractal spectra of energy, which can be considered as their indelible mark, and collective properties that are not shared by their constituents. These collective properties are due to the presence of long-range correlations, which are expected to be reflected somehow in their various spectra (electronic transmission, density of states, etc.) defining another description of disorder. Although long-range correlations are responsible for the effective electronic transport at specific resonant energies of finite DNA segments, much of the anomalous spread of an initially localized electron wave-packet can be accounted by short-range pair correlations, suggesting that an approach based on the inclusion of further short-range correlations on the nucleotide distribution leads to an adequate description of the electronic properties of DNA segments. The introduction of defects may generate states within the gap, and substantially improves the conductance, specially of finite branches. They usually become exponentially localized for any amount of disorder, and have the property to tailor the electronic transport properties of DNA-based nanoelectronic devices. In particular, symmetric and antisymmetric correlations have quite distinct influence on the nature of the electronic states, and a diluted distribution of defects lead to an anomalous diffusion of the electronic wave-packet. Nonlinear contributions, arising from the coupling between electrons and the molecular vibrations, promote an electronic self-trapping, thus opening up the possibility of controlling the spreading of the electronic density by an external field. The main features of DNA-based nanobiostructured devices presented in this review will include their electronic density of states, energy profiles, thermodynamic properties, localization, correlation effects, scale laws, fractal and multifractal analysis, and anhydrous crystals of their bases, among others. New features, like other nanobiostructured devices, as well as the future directions in this field are also presented and discussed.

Ionospheric footprint of magnetosheathlike particle precipitation observed by an incoherent scatter radar

NASA Technical Reports Server (NTRS)

Watermann, Jurgen; Lummerzheim, Dirk; De La Beaujardiere, Odile; Newell, Patrick T.; Rich, Frederic J.

1994-01-01

We have examined Sondrestrom incoherent scatter radar observations of ionospheric plasma density and temperature distributions and measurements of F region ion drifts that were made during a prenoon pass of the Defense Meteorological Satellite Program (DMSP)-F7 satellite through the radar field of view. The spacecraft traversed a region of intense electron precipitation with a characteristic energy below approximately 200 eV. Particles with such low characteristic energies are believed to be directly or indirectly of magnetosheath origin. The precipitation region had a width about 2 deg invariant latitude and covered the low-latitude boundary layer (LLBL), the cusp, and the equatorward section of the plasma mantle (PM). The corotating radar observed a patch of enhanced electron density and elevated electron temperature in the F2 region between about 10.5 and 12 magnetic local time in the same invariant latitude range where DMSP-F7 detected the soft-electron flux. The ion drift pattern, also obtained by radar, shows that it is unlikely that the plasma patch was produced by solar radiation and advected into the radar field of view. We suggest that the radar observed modifications of the ionospheric plasma distribution, which resulted from direct entry of magnetosheath electrons into the magnetosphere and down to ionospheric altitudes. Model calculations of the ionospheric response to the observed electron precipitation support our interpretation. The spectral characteristics of the electron flux in the LLBL, cusp, and equatorward section of the PM were in this case too similar to allow to distinguish between them by using incoherent scatter radar measurements only.

Multireference Density Functional Theory with Generalized Auxiliary Systems for Ground and Excited States.

PubMed

Chen, Zehua; Zhang, Du; Jin, Ye; Yang, Yang; Su, Neil Qiang; Yang, Weitao

2017-09-21

To describe static correlation, we develop a new approach to density functional theory (DFT), which uses a generalized auxiliary system that is of a different symmetry, such as particle number or spin, from that of the physical system. The total energy of the physical system consists of two parts: the energy of the auxiliary system, which is determined with a chosen density functional approximation (DFA), and the excitation energy from an approximate linear response theory that restores the symmetry to that of the physical system, thus rigorously leading to a multideterminant description of the physical system. The electron density of the physical system is different from that of the auxiliary system and is uniquely determined from the functional derivative of the total energy with respect to the external potential. Our energy functional is thus an implicit functional of the physical system density, but an explicit functional of the auxiliary system density. We show that the total energy minimum and stationary states, describing the ground and excited states of the physical system, can be obtained by a self-consistent optimization with respect to the explicit variable, the generalized Kohn-Sham noninteracting density matrix. We have developed the generalized optimized effective potential method for the self-consistent optimization. Among options of the auxiliary system and the associated linear response theory, reformulated versions of the particle-particle random phase approximation (pp-RPA) and the spin-flip time-dependent density functional theory (SF-TDDFT) are selected for illustration of principle. Numerical results show that our multireference DFT successfully describes static correlation in bond dissociation and double bond rotation.

Excited level populations and excitation kinetics of nonequilibrium ionizing argon discharge plasma of atmospheric pressure

DOE Office of Scientific and Technical Information (OSTI.GOV)

Akatsuka, Hiroshi

2009-04-15

Population densities of excited states of argon atoms are theoretically examined for ionizing argon plasma in a state of nonequilibrium under atmospheric pressure from the viewpoint of elementary processes with collisional radiative model. The dependence of excited state populations on the electron and gas temperatures is discussed. Two electron density regimes are found, which are distinguished by the population and depopulation mechanisms for the excited states in problem. When the electron impact excitation frequency for the population or depopulation is lower than the atomic impact one, the electron density of the plasma is considered as low to estimate the populationmore » and depopulation processes. Some remarkable characteristics of population and depopulation mechanisms are found for the low electron density atmospheric plasma, where thermal relaxation by atomic collisions becomes the predominant process within the group of close-energy states in the ionizing plasma of atmospheric pressure, and the excitation temperature is almost the same as the gas temperature. In addition to the collisional relaxation by argon atoms, electron impact excitation from the ground state is also an essential population mechanism. The ratios of population density of the levels pairs, between which exists a large energy gap, include information on the electron collisional kinetics. For high electron density, the effect of atomic collisional relaxation becomes weak. For this case, the excitation mechanism is explained as electron impact ladderlike excitation similar to low-pressure ionizing plasma, since the electron collision becomes the dominant process for the population and depopulation kinetics.« less

Electrospun carbon nanofibers surface-grafted with vapor-grown carbon nanotubes as hierarchical electrodes for supercapacitors

NASA Astrophysics Data System (ADS)

Zhou, Zhengping; Wu, Xiang-Fa; Fong, Hao

2012-01-01

This letter reports the fabrication and electrochemical properties of electrospun carbon nanofibers surface-grafted with vapor-grown carbon nanotubes (CNTs) as hierarchical electrodes for supercapacitors. The specific capacitance of the fabricated electrodes was measured up to 185 F/g at the low discharge current density of 625 mA/g; a decrease of 38% was detected at the high discharge current density of 2.5 A/g. The morphology and microstructure of the electrodes were examined by electron microscopy, and the unique connectivity of the hybrid nanomaterials was responsible for the high specific capacitance and low intrinsic contact electric resistance of the hierarchical electrodes.

Blackbody emission from laser breakdown in high-pressure gases.

PubMed

Bataller, A; Plateau, G R; Kappus, B; Putterman, S

2014-08-15

Laser induced breakdown of pressurized gases is used to generate plasmas under conditions where the atomic density and temperature are similar to those found in sonoluminescing bubbles. Calibrated streak spectroscopy reveals that a blackbody persists well after the exciting femtosecond laser pulse has turned off. Deviation from Saha's equation of state and an accompanying large reduction in ionization potential are observed at unexpectedly low atomic densities-in parallel with sonoluminescence. In laser breakdown, energy input proceeds via excitation of electrons whereas in sonoluminescence it is initiated via the atoms. The similar responses indicate that these systems are revealing the thermodynamics and transport of a strongly coupled plasma.

Wavefront-sensor-based electron density measurements for laser-plasma accelerators.

PubMed

Plateau, G R; Matlis, N H; Geddes, C G R; Gonsalves, A J; Shiraishi, S; Lin, C; van Mourik, R A; Leemans, W P

2010-03-01

Characterization of the electron density in laser produced plasmas is presented using direct wavefront analysis of a probe laser beam. The performance of a laser-driven plasma-wakefield accelerator depends on the plasma wavelength and hence on the electron density. Density measurements using a conventional folded-wave interferometer and using a commercial wavefront sensor are compared for different regimes of the laser-plasma accelerator. It is shown that direct wavefront measurements agree with interferometric measurements and, because of the robustness of the compact commercial device, offer greater phase sensitivity and straightforward analysis, improving shot-to-shot plasma density diagnostics.

Wavefront-sensor-based electron density measurements for laser-plasma accelerators

DOE Office of Scientific and Technical Information (OSTI.GOV)

Plateau, Guillaume; Matlis, Nicholas; Geddes, Cameron

2010-02-20

Characterization of the electron density in laser produced plasmas is presented using direct wavefront analysis of a probe laser beam. The performance of a laser-driven plasma-wakefield accelerator depends on the plasma wavelength, hence on the electron density. Density measurements using a conventional folded-wave interferometer and using a commercial wavefront sensor are compared for different regimes of the laser-plasma accelerator. It is shown that direct wavefront measurements agree with interferometric measurements and, because of the robustness of the compact commercial device, have greater phase sensitivity, straightforward analysis, improving shot-to-shot plasma-density diagnostics.

The Effect of Grain Size on the Radiation Response of Silicon Carbide and its Dependence on Irradiation Species and Temperature

NASA Astrophysics Data System (ADS)

Jamison, Laura

In recent years the push for green energy sources has intensified, and as part of that effort accident tolerant and more efficient nuclear reactors have been designed. These reactors demand exceptional material performance, as they call for higher temperatures and doses. Silicon carbide (SiC) is a strong candidate material for many of these designs due to its low neutron cross-section, chemical stability, and high temperature resistance. The possibility of improving the radiation resistance of SiC by reducing the grain size (thus increasing the sink density) is explored in this work. In-situ electron irradiation and Kr ion irradiation was utilized to explore the radiation resistance of nanocrystalline SiC (nc-SiC), SiC nanopowders, and microcrystalline SiC. Electron irradiation simplifies the experimental results, as only isolated Frenkel pairs are produced so any observed differences are simply due to point defect interactions with the original microstructure. Kr ion irradiation simulates neutron damage, as large radiation cascades with a high concentration of point defects are produced. Kr irradiation studies found that radiation resistance decreased with particle size reduction and grain refinement (comparing nc-SiC and microcrystalline SiC). This suggests that an interface-dependent amorphization mechanism is active in SiC, suggested to be interstitial starvation. However, under electron irradiation it was found that nc-SiC had improved radiation resistance compared to single crystal SiC. This was found to be due to several factors including increased sink density and strength and the presence of stacking faults. The stacking faults were found to improve radiation response by lowering critical energy barriers. The change in radiation response between the electron and Kr ion irradiations is hypothesized to be due to either the change in ion type (potential change in amorphization mechanism) or a change in temperature (at the higher temperatures of the Kr ion irradiation, critical energy barriers can be overcome without the assistance of stacking faults). The dependence of the radiation response of SiC on grain size is not as straight forward as initially presumed. The stacking faults present in many nc-SiC materials boost radiation resistance, but an increased number of interfaces may lead to a reduction in radiation response.

The Effects of Thunderstorm Static and Quasi-Static Electric Fields on the Lower Ionosphere

NASA Astrophysics Data System (ADS)

Salem, Mohammad Ahmad

Thunderstorms and their lightning discharges are of great interest to many areas of geophysics and atmospheric electricity. A thunderstorm is an electric generator; it can produce both electrostatic and quasi-electrostatic fields in the overhead atmospheric D region. The D region is the lower part of the ionosphere that extends from about 40-90 km altitude where the electrons and ions are sufficient enough to affect the propagation of radio waves. In contrast to the electrostatic field, the quasi-electrostatic fields can be much stronger in magnitude, but shorter in duration, and can trigger halos. A halo is one type of the transient luminous events (TLEs) and typically appears within 1-2 ms after an intense cloud to ground lightning discharge. It looks like a relatively homogeneous glow in the shape of a pancake that is centered around 75-80 km altitude with a horizontal extent of tens of kilometers and vertical thickness of several kilometers. The goals of this dissertation research are to investigate the electrical effects of thunderstorm electrostatic and quasi-electrostatic fields on the nighttime lower ionosphere, and their covert relation to the formation of atmospheric halos. This work entails numerical and theoretical modeling analyses, and comparison of current theory and simulation results with the actual observations. For the first part of this study we have demonstrated that, under steady state conditions, electrostatic fields of <0.4Ek values (not strong enough to produce TLEs) can be established in the lower ionosphere due to underlying thunderstorms. We utilized the simplified nighttime ion chemistry model described in the work of Liu [2012] to investigate how these fields affect the lower ionosphere ion density profile. The three-body electron attachment, through which electrons can be converted to negative ions, is the only process whose rate constant depends on the field values within the above-mentioned limit. As a result of the variation of the rate constant with the electric field, the nighttime steady state electron density profile can be reduced by ˜40% or enhanced by a factor of ˜6. We have improved our model in order to self-consistently calculate the steady state conductivity of the lower ionosphere above a thunderstorm. The new model takes into account the heating effects of thunderstorm electrostatic fields on the free electrons. The modeling results indicate that under steady state condition, although the electron density is generally increased, the nighttime lower ionospheric conductivity can be reduced by up to 1-2 orders of magnitude because electron mobility is significantly reduced due to the electron heating effect. Because of this reduction, it is found that for a typical ionospheric density profile, the resulting changes in the reflection heights of ELF and VLF waves are 5 and 2 km, respectively. In the second part of this dissertation, a one-dimensional plasma discharge fluid model is developed to study the response of the nighttime lower ionosphere to the quasi-electrostatic field produced by cloud-to-ground lightning flashes. When the quasi-electrostatic field reaches and exceeds about E k, a halo can be triggered in the lower ionosphere. The modeling results indicate that the ionospheric perturbation is determined by the ambient ionospheric density profile, the charge. moment change, and charge transfer time. Tenuous ambient profiles result in larger changes in the ionospheric electron density. Cloud-to-ground lightning discharges, with larger charge moment changes and shorter charge transfer times, result in a larger change in the ionospheric electron density. In particular, the enhancement in the lower ionospheric electron density due to impulsive negative cloud-to-ground lightning flashes has been investigated. It is found that the enhancement can reach up to about 3 orders of magnitude above ˜70 km altitude in a few seconds. Below ˜75 km altitude, this enhancement recovers in a few seconds due to the fast electron attachment process. The recovery time of the electron enhancement above ˜75 km altitude is controlled by a slower recombination process; it depends on the ambient density profile and can last for tens of minutes to hours. Finally, the modeling results of the lower ionosphere recovery time are analyzed to investigate the role of halos in producing early VLF events with long recovery time. It is found that these events can be explained when sufficient ionization is produced around ˜80 km altitude. Such ionization can be produced by the impact of impulsive negative cloud-to-ground lightning flashes with a relatively large charge moment change on a tenuous ionospheric density profile.

Electron beam induced current in the high injection regime.

PubMed

Haney, Paul M; Yoon, Heayoung P; Koirala, Prakash; Collins, Robert W; Zhitenev, Nikolai B

2015-07-24

Electron beam induced current (EBIC) is a powerful technique which measures the charge collection efficiency of photovoltaics with sub-micron spatial resolution. The exciting electron beam results in a high generation rate density of electron-hole pairs, which may drive the system into nonlinear regimes. An analytic model is presented which describes the EBIC response when the total electron-hole pair generation rate exceeds the rate at which carriers are extracted by the photovoltaic cell, and charge accumulation and screening occur. The model provides a simple estimate of the onset of the high injection regime in terms of the material resistivity and thickness, and provides a straightforward way to predict the EBIC lineshape in the high injection regime. The model is verified by comparing its predictions to numerical simulations in one- and two-dimensions. Features of the experimental data, such as the magnitude and position of maximum collection efficiency versus electron beam current, are consistent with the three-dimensional model.

Support for the existence of invertible maps between electronic densities and non-analytic 1-body external potentials in non-relativistic time-dependent quantum mechanics

NASA Astrophysics Data System (ADS)

Mosquera, Martín A.

2017-10-01

Provided the initial state, the Runge-Gross theorem establishes that the time-dependent (TD) external potential of a system of non-relativistic electrons determines uniquely their TD electronic density, and vice versa (up to a constant in the potential). This theorem requires the TD external potential and density to be Taylor-expandable around the initial time of the propagation. This paper presents an extension without this restriction. Given the initial state of the system and evolution of the density due to some TD scalar potential, we show that a perturbative (not necessarily weak) TD potential that induces a non-zero divergence of the external force-density, inside a small spatial subset and immediately after the initial propagation time, will cause a change in the density within that subset, implying that the TD potential uniquely determines the TD density. In this proof, we assume unitary evolution of wavefunctions and first-order differentiability (which does not imply analyticity) in time of the internal and external force-densities, electronic density, current density, and their spatial derivatives over the small spatial subset and short time interval.

Determining Core Plasmaspheric Electron Densities with the Van Allen Probes

NASA Astrophysics Data System (ADS)

De Pascuale, S.; Hartley, D.; Kurth, W. S.; Kletzing, C.; Thaller, S. A.; Wygant, J. R.

2016-12-01

We survey three methods for obtaining electron densities inside of the core plasmasphere region (L < 4) to the perigee of the Van Allen Probes (L 1.1) from September 2012 to December 2014. Using the EMFISIS instrument on board the Van Allen Probes, electron densities are extracted from the upper hybrid resonance to an uncertainty of 10%. Some measurements are subject to larger errors given interpretational issues, especially at low densities (L > 4) resulting from geomagnetic activity. At high densities EMFISIS is restricted by an upper observable limit near 3000 cm-3. As this limit is encountered above perigee, we employ two additional methods validated against EMFISIS measurements to determine electron densities deep within the plasmasphere (L < 2). EMFISIS can extrapolate density estimates to lower L by calculating high densities, in good agreement with the upper hybrid technique when applicable, from plasma wave properties. Calibrated measurements, from the Van Allen Probes EFW potential instrument, also extend into this range. In comparison with the published EMFISIS database we provide a metric for the validity of core plasmaspheric density measurements obtained from these methods and an empirical density model for use in wave and particle simulations.

Measurement of electron density profiles on HT-6M tokamak by 7-channel FIR HCN laser interferometer

NASA Astrophysics Data System (ADS)

Xiang, Gao; Qiliang, Guo

1990-12-01

Electron density measurements are periormed on HT-6M tokamak using a 7 channel Far-Infrared HCN laser interferometer. From the measured line integrals--7 channel phase shifts the electron density profile is reconstructed by a fit procedure. Results were tested by comparison to Abel inverted. Some recent interesting experimental results were reported.

Synopsis of D- and E-region electron densities during the energy budget campaign

NASA Technical Reports Server (NTRS)

Friedrich, M.; Baker, K. D.; Brekke, A.; Dickinson, P. H. G.; Dumbs, A.; Grandal, B.; Thrane, E. V.; Smith, L. G.; Torkar, K. M.

1982-01-01

Electron density profiles from ground-based and rocket-borne measurements conducted at three sites in northern Scandinavia under various degrees of geophysical disturbances are presented. These data are checked against an instantaneous picture of the ionospheric absorption obtained via the dense riometer network. A map of the riometer absorption and measured electron densities over Scandinavia is given.

Nature of non-nuclear (3, -3) π-attractor and π-bonding: Theoretical analysis on π-electron density

NASA Astrophysics Data System (ADS)

Lv, Jiao; Yang, Lihua; Sun, Zheng; Meng, Lingpeng; Li, Xiaoyan

2018-01-01

Understanding the nature of π-electron density is important to characterize the conjugate π molecular systems. In this work, the π-electron densities of some typical conjugated π molecular systems were separated from their total electron densities; the positions and natures of non-nuclear (3, -3) π-attractors and the π-bond critical points (π-BCPs) are investigated. The calculated results show that for the same element, the position of the π-attractor is constant, regardless of the chemical surroundings. The position of the π-BCP is closer to the atom with the larger electronegativity.

Impact of plasma response on plasma displacements in DIII-D during application of external 3D perturbations

DOE PAGES

Wingen, Andreas; Ferraro, Nathaniel M.; Shafer, Morgan W.; ...

2014-05-23

The effects of applied non-axisymmetric resonant magnetic perturbations (RMPs) are predicted without and with self-consistent plasma response by modeling of the magnetic field structure and two-fluid MHD simulations, respectively. A synthetic diagnostic is used to simulate soft X-ray (SXR) emission within the steep gradient region of the pedestal, 0.98 > ψ > 0.94. The entire pedestal and edge region is characterized by large changes in plasma rotation and current density. Those parameters are expected to strongly affect the plasma response to RMPs. The M3D-C1 code takes into account this response self-consistently. The plasma response is investigated in detail and usedmore » in the forward modeling of the simulated local SXR emission, within the framework of the synthetic diagnostic. The resulting synthetic emission is compared to measured SXR data. The latter clearly shows helical m = 11 ± 1 displacements around the 11/3 rational surface of sizes up to 5 cm, which change with the poloidal angle. The synthetic emission with plasma response is used to explain the nature of the measured displacements. Different approaches are tested. One approach is based on the magnetic field structure to simulate local emission, which shows additional structures at the separatrix, that are caused by the lobes. Especially without plasma response, almost only separatrix structures are generated while no significant displacements are found further inside. Another approach to model local emission uses the fluid quantities electron density and temperature, as calculated by M3D-C1. Compared to the previous approach, based on the magnetic field structure, the emission simulated by the fluid approach with plasma response shows better agreement with the measured SXR data. To be specific, it has comparable displacements in the steep gradient region and no lobe structures at all. The helical displacements around the 11/3 surface are identified to be directly related to the kink response, caused by non-resonant amplification of various poloidal RMP modes due to plasma response. Regarding the latter, the role of different plasma parameters is investigated, but it appears that the electron rotation plays a key role in the formation of screening and resonant amplification, while the kinking appears to be sensitive to the edge current density. As a result, it is also hypothesised that the strength of the kink response is also correlated to edge-localized-mode (ELM) stability.« less

December anomaly in ionosphere using FORMOSAT-3/COSMIC electron density profiles

NASA Astrophysics Data System (ADS)

Dashnyam, G.; Lin, C. C. H.; Rajesh, P. K.; Lin, J. T.

2017-12-01

December anomaly in ionosphere refers to the observation of greater value of global average ionospheric peak electron density (NmF2) in December-January months than in June-July months. So far there has been no satisfactory explanation to account for this difference, which is also known as annual asymmetry, leading to the speculation that forcing from lower atmosphere may be important. In this work, FORMOSAT-3/COSMIC electron density profiles are used to investigate the characteristics of December anomaly at different local times and longitudes in varying levels of solar activity. The observations in the years 2008, 2009 and 2012 are used for the study. The results suggest that the anomaly exists in all the three years, and is pronounced during day. Detailed analysis is carried out using latitude-altitude electron density profiles at selected longitude sectors, revealing that neutral wind may play dominant role. SAMI2 model is used to further examine the role of neutral wind influencing the electron density in different solstices. Tidal decomposition of the wind is carried out to understand the dominant tidal components that give rise to the larger electron density in the December-January months.

[Research on electron density in DC needle-plate corona discharge at atmospheric pressure].

PubMed

Liu, Zhi-Qiang; Guo, Wei; Liu, Tao-Tao; Wu, Wen-Shuo; Liu, Shu-Min

2013-11-01

Using needle-plate discharge device, corona discharge experiment was done in the atmosphere. Through photo of spot size of light-emitting area, the relationship between the voltage and thickness of corona layer was discussed. When the distance between tip and plate is fixed, the thickness of corona layer increases with the increase in voltage; when the voltage is fixed, the thickness of corona layer decreases with the increase in the distance between tip and plate. As spectral intensity of N2 (C3pi(u)) (337.1 nm)reflects high energy electron density, it was measured with emission spectrometry. The results show that high energy electron density is the biggest near the needle tip and the relationship between high energy electron density and voltage is basically linear increasing. Fixing voltage, high energy electron density decreases with the increase in the distance between tip and plate. When the voltage and the distance between tip and plate are fixed, the high energy electron density increases with the decrease in the curvature radius of needle tip. These results are of great importance for the study of plasma parameters of corona discharge.

Statistical analysis of suprathermal electron drivers at 67P/Churyumov-Gerasimenko

NASA Astrophysics Data System (ADS)

Broiles, Thomas W.; Burch, J. L.; Chae, K.; Clark, G.; Cravens, T. E.; Eriksson, A.; Fuselier, S. A.; Frahm, R. A.; Gasc, S.; Goldstein, R.; Henri, P.; Koenders, C.; Livadiotis, G.; Mandt, K. E.; Mokashi, P.; Nemeth, Z.; Odelstad, E.; Rubin, M.; Samara, M.

2016-11-01

We use observations from the Ion and Electron Sensor (IES) on board the Rosetta spacecraft to study the relationship between the cometary suprathermal electrons and the drivers that affect their density and temperature. We fit the IES electron observations with the summation of two kappa distributions, which we characterize as a dense and warm population (˜10 cm-3 and ˜16 eV) and a rarefied and hot population (˜0.01 cm-3 and ˜43 eV). The parameters of our fitting technique determine the populations' density, temperature, and invariant kappa index. We focus our analysis on the warm population to determine its origin by comparing the density and temperature with the neutral density and magnetic field strength. We find that the warm electron population is actually two separate sub-populations: electron distributions with temperatures above 8.6 eV and electron distributions with temperatures below 8.6 eV. The two sub-populations have different relationships between their density and temperature. Moreover, the two sub-populations are affected by different drivers. The hotter sub-population temperature is strongly correlated with neutral density, while the cooler sub-population is unaffected by neutral density and is only weakly correlated with magnetic field strength. We suggest that the population with temperatures above 8.6 eV is being heated by lower hybrid waves driven by counterstreaming solar wind protons and newly formed, cometary ions created in localized, dense neutral streams. To the best of our knowledge, this represents the first observations of cometary electrons heated through wave-particle interactions.

SU-F-T-490: Separating Effects Influencing Detector Response in Small MV Photon Fields

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wegener, S; Sauer, O

2016-06-15

Purpose: Different detector properties influence their responses especially in field sizes below the lateral electron range. Due to the finite active volume, the detector density and electron perturbation at other structural parts, the response factor is in general field size dependent. We aimed to visualize and separate the main effects contributing to detector behavior for a variety of detector types. This was achieved in an experimental setup, shielding the field center. Thus, effects caused by scattered radiation could be examined separately. Methods: Signal ratios for field sizes down to 8 mm (SSD 90 cm, water depth 10 cm) of amore » 6MV beam from a Siemens Primus LINAC were recorded with several detectors: PTW microDiamond and PinPoint ionization chamber, shielded diodes (PTW P-60008, IBA PFD and SNC Edge) and unshielded diodes (PTW E-60012 and IBA SFD). Measurements were carried out in open fields and with an aluminum pole of 4 mm diameter as a central block. The geometric volume effect was calculated from profiles obtained with Gafchromic EBT3 film, evaluated using FilmQA Pro software (Ashland, USA). Results: Volume corrections were 1.7% at maximum. After correction, in small open fields, unshielded diodes showed a lower response than the diamond, i.e. diamond detector over-response seems to be higher than that for unshielded diodes. Beneath the block, this behavior was amplified by a factor of 2. For the shielded diodes, the overresponse for small open fields could be confirmed. However their lateral response behavior was strongly type dependent, e.g. the signal ratio dropped from 1.02 to 0.98 for the P-60008 diode. Conclusion: The lateral detector response was experimentally examined. Detector volume and density alone do not fully account for the field size dependence of detector response. Detector construction details play a major role, especially for shielded diodes.« less

[The Spectral Analysis of Laser-Induced Plasma in Laser Welding with Various Protecting Conditions].

PubMed

Du, Xiao; Yang, Li-jun; Liu, Tong; Jiao, Jiao; Wang, Hui-chao

2016-01-01

The shielding gas plays an important role in the laser welding process and the variation of the protecting conditions has an obvious effect on the welding quality. This paper studied the influence of the change of protecting conditions on the parameters of laser-induced plasma such as electron temperature and electron density during the laser welding process by designing some experiments of reducing the shielding gas flow rate step by step and simulating the adverse conditions possibly occurring in the actual Nd : YAG laser welding process. The laser-induced plasma was detected by a fiber spectrometer to get the spectral data. So the electron temperature of laser-induced plasma was calculated by using the method of relative spectral intensity and the electron density by the Stark Broadening. The results indicated that the variation of protecting conditions had an important effect on the electron temperature and the electron density in the laser welding. When the protecting conditions were changed, the average electron temperature and the average electron density of the laser-induced plasma would change, so did their fluctuation range. When the weld was in a good protecting condition, the electron temperature, the electron density and their fluctuation were all low. Otherwise, the values would be high. These characteristics would have contribution to monitoring the process of laser welding.

Measurement of Electron Density Using the Multipole Resonance Probe, Langmuir Probe and Optical Emission Spectroscopy in Low Pressure Plasmas with Different Electron Energy Distribution Functions

NASA Astrophysics Data System (ADS)

Oberberg, Moritz; Bibinov, Nikita; Ries, Stefan; Awakowicz, Peter; Institute of Electrical Engineering; Plasma Technology Team

2016-09-01

In recently publication, the young diagnostic tool Multipole Resonance Probe (MRP) for electron density measurements was introduced. It is based on active plasma resonance spectroscopy (APRS). The probe was simulated und evaluated for different devices. The geometrical and electrical symmetry simplifies the APRS model, so that the electron density can be easily calculated from the measured resonance. In this work, low pressure nitrogen mixture plasmas with different electron energy distribution functions (EEDF) are investigated. The results of the MRP measurement are compared with measurements of a Langmuir Probe (LP) and Optical Emission Spectroscopy (OES). Probes and OES measure in different regimes of kinetic electron energy. Both probes measure electrons with low kinetic energy (<10 eV), whereas the OES is influenced by electrons with high kinetic energy which are needed for transitions of molecule bands. By the determination of the absolute intensity of N2(C-B) and N2+(B-X)electron temperature and density can be calculated. In a non-maxwellian plasma, all plasma diagnostics need to be combined.