Rocket measurements of electron density irregularities during MAC/SINE

NASA Technical Reports Server (NTRS)

Ulwick, J. C.

1989-01-01

Four Super Arcas rockets were launched at the Andoya Rocket Range, Norway, as part of the MAC/SINE campaign to measure electron density irregularities with high spatial resolution in the cold summer polar mesosphere. They were launched as part of two salvos: the turbulent/gravity wave salvo (3 rockets) and the EISCAT/SOUSY radar salvo (one rocket). In both salvos meteorological rockets, measuring temperature and winds, were also launched and the SOUSY radar, located near the launch site, measured mesospheric turbulence. Electron density irregularities and strong gradients were measured by the rocket probes in the region of most intense backscatter observed by the radar. The electron density profiles (8 to 4 on ascent and 4 on descent) show very different characteristics in the peak scattering region and show marked spatial and temporal variability. These data are intercompared and discussed.

Dielectric barrier structure with hollow electrodes and its recoil effect

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

Yu, Shuang; Chen, Qunzhi; Liu, Jiahui

2015-06-15

A dielectric barrier structure with hollow electrodes (HEDBS), in which gas flow oriented parallel to the electric field, was proposed. Results showed that with this structure, air can be effectively ignited, forming atmospheric low temperature plasma, and the proposed HEDBS could achieve much higher electron density (5 × 10{sup 15}/cm{sup 3}). It was also found that the flow condition, including outlet diameter and flow rate, played a key role in the evolution of electron density. Optical emission spectroscopy diagnostic results showed that the concentration of reactive species had the same variation trend as the electron density. The simulated distribution of discharge gasmore » flow indicated that the HEDBS had a strong recoil effect on discharge gas, and could efficiently promote generating electron density as well as reactive species.« less

Rocket observations of the ionosphere during the eclipse of 26 February 1979

NASA Technical Reports Server (NTRS)

Mcinerney, M. K.; Smith, L. G.

1984-01-01

Electron density profiles and energetic particle fluxes were determined from two rockets launched, respectively, at the beginning and end of totality during the solar eclipse of 26 February 1979. These, and one other rocket at the same time of day on 24 February 1979, were launched from near Red Lake, Ontario. The electron density profile from 24 February shows the electron density to be normal above 110 km, to rocket apogee. Below 110 km, the electron density is enhanced, by an order of magnitude in the D region, compared with data from Wallops Island at the same solar zenith angle (63 deg). The enhancement is qualitatively explained by the large flux of field aligned energetic particles observed on the same rocket. During totality (on 26 February) the electron density above 110 km to rocket apogee is reduced by a factor of about three. Below 110 km, the electron density is much greater than observed during previous eclipses. The particle flux measured on the 26 February was an order of magnitude less than that on the 24 February but showed greater variability, particularly at the higher energies (100 keV). A feature of the particle flux is that, for the two rockets that were separated horizontally by 38 km while above the absorbing region, the variations are uncorrelated.

Steep, Transient Density Gradients in the Martian Ionosphere Similar to the Ionopause at Venus

NASA Astrophysics Data System (ADS)

Duru, Firdevs; Gurnett, Donald; Frahm, Rudy; Winningham, D. L.; Morgan, David; Howes, Gregory

Using Mars Advanced Radar for Subsurface and Ionospheric Sounding (MARSIS) on the Mars Express (MEX) spacecraft, the electron density can be measured by two methods: from the excitation of local plasma oscillations and from remote sounding. A study of the local electron density versus time for 1664 orbits revealed that in 132 orbits very sharp gradients in the electron density occurred that are similar to the ionopause boundary commonly observed at Venus. In 40 of these cases, remote sounding data have also confirmed identical locations of steep ionopause-like density gradients. Measurements from the Analyzer of Space Plasma and Energetic Atoms (ASPERA-3) Electron Spectrometer (ELS) and Ion Mass Analyzer (IMA) instruments (also on Mars Express) verify that these sharp decreases in the electron density occur somewhere between the end of the region where ionospheric photoelectrons are dominant and the magnetosheath. Combined studies of the two experiments reveal that the steep density gradients define a boundary where the magnetic fields change from open to closed. This study shows that, although the individual cases are from a wide range of altitudes, the average altitude of the boundary as a function of solar zenith angle is almost constant. The average altitude is approximately 500 km up to solar zenith angles of 60o, after which it shows a slight increase. The average thickness of the boundary is about 22 km according to remote sounding measurements. The altitude of the steep gradients shows an increase at locations with strong crustal magnetic fields.

Interplanetary density models as inferred from solar Type III bursts

NASA Astrophysics Data System (ADS)

Oppeneiger, Lucas; Boudjada, Mohammed Y.; Lammer, Helmut; Lichtenegger, Herbert

2016-04-01

We report on the density models derived from spectral features of solar Type III bursts. They are generated by beams of electrons travelling outward from the Sun along open magnetic field lines. Electrons generate Langmuir waves at the plasma frequency along their ray paths through the corona and the interplanetary medium. A large frequency band is covered by the Type III bursts from several MHz down to few kHz. In this analysis, we consider the previous empirical density models proposed to describe the electron density in the interplanetary medium. We show that those models are mainly based on the analysis of Type III bursts generated in the interplanetary medium and observed by satellites (e.g. RAE, HELIOS, VOYAGER, ULYSSES,WIND). Those models are confronted to stereoscopic observations of Type III bursts recorded by WIND, ULYSSES and CASSINI spacecraft. We discuss the spatial evolution of the electron beam along the interplanetary medium where the trajectory is an Archimedean spiral. We show that the electron beams and the source locations are depending on the choose of the empirical density models.

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.

Characterization of local thermodynamic equilibrium in a laser-induced aluminum alloy plasma.

PubMed

Zhang, Yong; Zhao, Zhenyang; Xu, Tao; Niu, GuangHui; Liu, Ying; Duan, Yixiang

2016-04-01

The electron temperature was evaluated using the line-to-continuum ratio method, and whether the plasma was close to the local thermodynamic equilibrium (LTE) state was investigated in detail. The results showed that approximately 5 μs after the plasma formed, the changes in the electron and excitation temperatures, which were determined using a Boltzmann plot, overlapped in the 15% error range, which indicated that the LTE state was reached. The recombination of electrons and ions and the free electron expansion process led to the deviation from the LTE state. The plasma's expansion rate slowed over time, and when the expansion time was close to the ionization equilibrium time, the LTE state was almost reached. The McWhirter criterion was adopted to calculate the threshold electron density for different species, and the results showed that experimental electron density was greater than the threshold electron density, which meant that the LTE state may have existed. However, for the nonmetal element N, the threshold electron density was greater than the value experimental value approximately 0.8 μs after the plasma formed, which meant that LTE state did not exist for N.

Large effective mass and interaction-enhanced Zeeman splitting of K -valley electrons in MoSe2

NASA Astrophysics Data System (ADS)

Larentis, Stefano; Movva, Hema C. P.; Fallahazad, Babak; Kim, Kyounghwan; Behroozi, Armand; Taniguchi, Takashi; Watanabe, Kenji; Banerjee, Sanjay K.; Tutuc, Emanuel

2018-05-01

We study the magnetotransport of high-mobility electrons in monolayer and bilayer MoSe2, which show Shubnikov-de Haas (SdH) oscillations and quantum Hall states in high magnetic fields. An electron effective mass of 0.8 me is extracted from the SdH oscillations' temperature dependence; me is the bare electron mass. At a fixed electron density the longitudinal resistance shows minima at filling factors (FFs) that are either predominantly odd, or predominantly even, with a parity that changes as the density is tuned. The SdH oscillations are insensitive to an in-plane magnetic field, consistent with an out-of-plane spin orientation of electrons at the K point. We attribute the FF parity transitions to an interaction enhancement of the Zeeman energy as the density is reduced, resulting in an increased Zeeman-to-cyclotron energy ratio.

Critical Role of the Exchange Interaction for the Electronic Structure and Charge-Density-Wave Formation in TiSe2

NASA Astrophysics Data System (ADS)

Hellgren, Maria; Baima, Jacopo; Bianco, Raffaello; Calandra, Matteo; Mauri, Francesco; Wirtz, Ludger

2017-10-01

We show that the inclusion of screened exchange via hybrid functionals provides a unified description of the electronic and vibrational properties of TiSe2 . In contrast to local approximations in density functional theory, the explicit inclusion of exact, nonlocal exchange captures the effects of the electron-electron interaction needed to both separate the Ti -d states from the Se -p states and stabilize the charge-density-wave (CDW) (or low-T ) phase through the formation of a p -d hybridized state. We further show that this leads to an enhanced electron-phonon coupling that can drive the transition even if a small gap opens in the high-T phase. Finally, we demonstrate that the hybrid functionals can generate a CDW phase where the electronic bands, the geometry, and the phonon frequencies are in agreement with experiments.

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.

Electron density increases due to Lightning activity as deduced from LWPC code and VLF signal perturbations.

NASA Astrophysics Data System (ADS)

Samir, Nait Amor; Bouderba, Yasmina

VLF signal perturbations in association with thunderstorm activity appear as changes in the signal amplitude and phase. Several papers reported on the characteristics of thus perturbations and their connection to the lightning strokes amplitude and polarity. In this contribution, we quantified the electrons density increases due to lightning activity by the use of the LWPC code and VLF signal perturbations parameters. The method is similar to what people did in studying the solar eruptions effect. the results showed that the reference height (h') decreased to lower altitudes (between 70 and 80 km). From the LWPC code results the maximum of the electron density was then deduced. Therefore, a numerical simulation of the atmospheric species times dependences was performed to study the recovery times of the electrons density at different heights. The results showed that the recovery time last for several minutes and explain the observation of long recovery Early signal perturbations.

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.

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.

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.

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.

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.

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 of Collisionless Shocks in a Hall Thruster Plume

DTIC Science & Technology

2003-04-25

Triple Langmuir probes and emissive probes are used to measure the electron number density, electron temperature, and plasma potential downstream of a low-power Hall thruster . The results show a high density plasma core with elevated electron temperature and plasma potential along the thruster centerline. These properties are believed to be due to collisionless shocks formed as a result of the ion/ion acoustic instability. A simple model is presented that shows the existence of a collisionless shock to be consistent with the observed phenomena.

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.

Effect of plasma density around Io on local electron heating in the Io plasma torus

NASA Astrophysics Data System (ADS)

Tsuchiya, F.; Yoshioka, K.; Kagitani, M.; Kimura, T.; Murakami, G.; Yamazaki, A.; Misawa, H.; Kasaba, Y.; Yoshikawa, I.; Sakanoi, T.; Koga, R.; Ryo, A.; Suzuki, F.; Hikida, R.

2017-12-01

HISAKI observation of Io plasma torus (IPT) with extreme ultraviolet (EUV) wavelength range is a useful probe to access plasma environment in inner magnetosphere of Jupiter. Emissions from sulfur and oxygen ions in EUV range are caused by electron impact excitation and their intensity is well correlated with the abundance of hot electron in IPT. Previous observation showed that the brightness was enhanced downstream of the satellite Io, indicating that efficient electron heating takes place at Io and/or just downstream of Io. Detailed analysis of the emission intensity shows that the brightness depends on the magnetic longitude at Io and primary and secondary peaks appear in the longitude ranges of 100-130 and 250-340 degrees, respectively. The peak position and amplitude are slightly different between dawn and dusk sides. Here, we introduce inhomogeneous IPT density model in order to investigate relation between the emission intensity and local plasma density around Io in detail. An empirical IPT model is used for spatial distribution of ion and electron densities in the meridional plane. To include longitude and local time asymmetry in IPT, we consider (1)dawnward shift of IPT due to global convection electric field, (2) offset of Jupiter's dipole magnetic field, and (3) tilt of IPT with respect to Io's orbital plane. The modeled electron density at the position of Io as a function of magnetic longitude at Io shows similar profile with the ion emission intensity derived from the observation. This result suggests that energy extracted around Io and/or efficiency of electron heating is closely related to the plasma density around Io and longitude and local time dependences is explained by the spatial inhomogeneity of plasma density in IPT. A part of the energy extracted around Io could be transferred to the Jovian ionosphere along the magnetic field line and cause bright aurora spots and strong radio emissions.

F + centre generation in MgO crystals at high density of excitation by accelerated electrons of subthreshold energy

NASA Astrophysics Data System (ADS)

Annenkov, Y. M.; Surzhikov, A. P.; Surzhikov, V. P.; Pogrebnjak, A. D.

1981-07-01

Optical absorption spectra and the angular distribution of annihilated positrons in MgO crystals irradiated by subtreshold superdense electron pulses are measured. The experimental results obtained show the effective contribution of the creation mechanism of non-impact radiation defects in MgO crystals at the highest electron irradiation densities.

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

Electronic properties of T graphene-like C-BN sheets: A density functional theory study

NASA Astrophysics Data System (ADS)

Majidi, R.

2015-11-01

We have used density functional theory to study the electronic properties of T graphene-like C, C-BN and BN sheets. The planar T graphene with metallic property has been considered. The results show that the presence of BN has a considerable effect on the electronic properties of T graphene. The T graphene-like C-BN and BN sheets show semiconducting properties. The energy band gap is increased by enhancing the number of BN units. The possibility of opening and controlling band gap opens the door for T graphene in switchable electronic devices.

Diffuse Surface Scattering in the Plasmonic Resonances of Ultralow Electron Density Nanospheres.

PubMed

Monreal, R Carmina; Antosiewicz, Tomasz J; Apell, S Peter

2015-05-21

Localized surface plasmon resonances (LSPRs) have recently been identified in extremely diluted electron systems obtained by doping semiconductor quantum dots. Here, we investigate the role that different surface effects, namely, electronic spill-out and diffuse surface scattering, play in the optical properties of these ultralow electron density nanosystems. Diffuse scattering originates from imperfections or roughness at a microscopic scale on the surface. Using an electromagnetic theory that describes this mechanism in conjunction with a dielectric function including the quantum size effect, we find that the LSPRs show an oscillatory behavior in both position and width for large particles and a strong blue shift in energy and an increased width for smaller radii, consistent with recent experimental results for photodoped ZnO nanocrystals. We thus show that the commonly ignored process of diffuse surface scattering is a more important mechanism affecting the plasmonic properties of ultralow electron density nanoparticles than the spill-out effect.

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.

Measurement of a density profile of a hot-electron plasma in RT-1 with three-chord interferometry

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

Saitoh, H.; Yano, Y.; Yoshida, Z.

2015-02-15

The electron density profile of a plasma in a magnetospheric dipole field configuration was measured with a multi-chord interferometry including a relativistic correction. In order to improve the accuracy of density reconstruction, a 75 GHz interferometer was installed at a vertical chord of the Ring Trap 1 (RT-1) device in addition to previously installed ones at tangential and another vertical chords. The density profile was calculated by using the data of three-chord interferometry including relativistic effects for a plasma consisting of hot and cold electrons generated by electron cyclotron resonance heating (ECH). The results clearly showed the effects of density peakingmore » and magnetic mirror trapping in a strongly inhomogeneous dipole magnetic field.« less

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

Equation of state and electron localisation in fcc lithium

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

Frost, Mungo; Levitan, Abraham L.; Sun, Peihao

We present an improved equation of state for the high-pressure fcc phase of lithium with ambient temperature experimental data, extending the pressure range of previous studies to 36 GPa. Accompanying density functional theory calculations, which reproduce the experimental equation of state, show that with increasing density the phase diverges from a nearly free electron metal. At the high pressure limit of its stability fcc lithium exhibits enhanced electron density on the octahedral interstices with a high degree of localisation.

Equation of state and electron localisation in fcc lithium

DOE PAGES

Frost, Mungo; Levitan, Abraham L.; Sun, Peihao; ...

2018-02-14

We present an improved equation of state for the high-pressure fcc phase of lithium with ambient temperature experimental data, extending the pressure range of previous studies to 36 GPa. Accompanying density functional theory calculations, which reproduce the experimental equation of state, show that with increasing density the phase diverges from a nearly free electron metal. At the high pressure limit of its stability fcc lithium exhibits enhanced electron density on the octahedral interstices with a high degree of localisation.

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.

Increasing positive ion number densities below the peak of ion-electron pair production in Titan's ionosphere

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

Vigren, E.; Galand, M.; Shebanits, O.

2014-05-01

We combine derived ion-electron pair formation rates with Cassini Radio Plasma Wave Science Langmuir Probe measurements of electron and positive ion number densities in Titan's sunlit ionosphere. We show that positive ion number densities in Titan's sunlit ionosphere can increase toward significantly lower altitudes than the peak of ion-electron pair formation despite that the effective ion-electron recombination coefficient increases. This is explained by the increased mixing ratios of negative ions, which are formed by electron attachment to neutrals. While such a process acts as a sink for free electrons, the positive ions become longer-lived as the rate coefficients for ion-anionmore » neutralization reactions are smaller than those for ion-electron dissociative recombination reactions.« less

The structural, electronic and optical properties of Au-ZnO interface structure from the first-principles calculation

NASA Astrophysics Data System (ADS)

Huo, Jin-Rong; Li, Lu; Cheng, Hai-Xia; Wang, Xiao-Xu; Zhang, Guo-Hua; Qian, Ping

2018-03-01

The interface structure, electronic and optical properties of Au-ZnO are studied using the first-principles calculation based on density functional theory (DFT). Given the interfacial distance, bonding configurations and terminated surface, we built the optimal interface structure and calculated the electronic and optical properties of the interface. The total density of states, partial electronic density of states, electric charge density and atomic populations (Mulliken) are also displayed. The results show that the electrons converge at O atoms at the interface, leading to a stronger binding of interfaces and thereby affecting the optical properties of interface structures. In addition, we present the binding energies of different interface structures. When the interface structure of Au-ZnO gets changed, furthermore, varying optical properties are exhibited.

A new method for determining the plasma electron density using optical frequency comb interferometer

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

Arakawa, Hiroyuki, E-mail: arakawa@fmt.teikyo-u.ac.jp; Tojo, Hiroshi; Sasao, Hajime

2014-04-15

A new method of plasma electron density measurement using interferometric phases (fractional fringes) of an optical frequency comb interferometer is proposed. Using the characteristics of the optical frequency comb laser, high density measurement can be achieved without fringe counting errors. Simulations show that the short wavelength and wide wavelength range of the laser source and low noise in interferometric phases measurements are effective to reduce ambiguity of measured density.

Hybrid-exchange density-functional theory study of the electronic structure of MnV2O4 : Exotic orbital ordering in the cubic structure

NASA Astrophysics Data System (ADS)

Wu, Wei

2015-05-01

The electronic structures of cubic and tetragonal MnV2O4 have been studied using hybrid-exchange density-functional theory. The computed electronic structure of the tetragonal phase shows an antiferro-orbital ordering on V sites and a ferrimagnetic ground state (the spins on V and Mn are antialigned). These results are in good agreement with the previous theoretical result obtained from the local-density approximation + U methods [S. Sarkar et al., Phys. Rev. Lett. 102, 216405 (2009), 10.1103/PhysRevLett.102.216405]. Moreover, the electronic structure, especially the projected density of states of the cubic phase, has been predicted with good agreement with the recent soft x-ray spectroscopy experiment. Similar to the tetragonal phase, the spins on V and Mn in the cubic structure favor a ferrimagnetic configuration. Most interesting is that the computed charge densities of the spin-carrying orbitals on V in the cubic phase show an exotic orbital ordering, i.e., a ferro-orbital ordering along [110] but an antiferro-orbital ordering along [1 ¯10 ] .

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.

Partially coherent electron transport in terahertz quantum cascade lasers based on a Markovian master equation for the density matrix

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

Jonasson, O.; Karimi, F.; Knezevic, I.

2016-08-01

We derive a Markovian master equation for the single-electron density matrix, applicable to quantum cascade lasers (QCLs). The equation conserves the positivity of the density matrix, includes off-diagonal elements (coherences) as well as in-plane dynamics, and accounts for electron scattering with phonons and impurities. We use the model to simulate a terahertz-frequency QCL, and compare the results with both experiment and simulation via nonequilibrium Green's functions (NEGF). We obtain very good agreement with both experiment and NEGF when the QCL is biased for optimal lasing. For the considered device, we show that the magnitude of coherences can be a significantmore » fraction of the diagonal matrix elements, which demonstrates their importance when describing THz QCLs. We show that the in-plane energy distribution can deviate far from a heated Maxwellian distribution, which suggests that the assumption of thermalized subbands in simplified density-matrix models is inadequate. As a result, we also show that the current density and subband occupations relax towards their steady-state values on very different time scales.« less

Dependence of SOL widths on plasma current and density in NSTX H-mode plasmas

NASA Astrophysics Data System (ADS)

Ahn, J.-W.; Maingi, R.; Boedo, J. A.; Soukhanovskii, V.; NSTX Team

2009-06-01

The dependence of various SOL widths on the line-averaged density ( n) and plasma current ( Ip) for the quiescent H-mode plasmas with Type-V ELMs in the National Spherical Torus Experiment (NSTX) was investigated. It is found that the heat flux SOL width ( λq), measured by the IR camera, is virtually insensitive to n and has a strong negative dependence on Ip. This insensitivity of λq to n¯e is consistent with the scaling law from JET H-mode plasmas that shows a very weak dependence on the upstream density. The electron temperature, ion saturation current density, electron density, and electron pressure decay lengths ( λTe, λjsat, λne, and λpe, respectively) measured by the probe showed that λTe and λjsat have strong negative dependence on Ip, whereas λne and λpe revealed only a little or no dependence. The dependence of λTe on Ip is consistent with the scaling law in the literature, while λne and λpe dependence shows a different trend.

First-principles electron dynamics control simulation of diamond under femtosecond laser pulse train irradiation.

PubMed

Wang, Cong; Jiang, Lan; Wang, Feng; Li, Xin; Yuan, Yanping; Xiao, Hai; Tsai, Hai-Lung; Lu, Yongfeng

2012-07-11

A real-time and real-space time-dependent density functional is applied to simulate the nonlinear electron-photon interactions during shaped femtosecond laser pulse train ablation of diamond. Effects of the key pulse train parameters such as the pulse separation, spatial/temporal pulse energy distribution and pulse number per train on the electron excitation and energy absorption are discussed. The calculations show that photon-electron interactions and transient localized electron dynamics can be controlled including photon absorption, electron excitation, electron density, and free electron distribution by the ultrafast laser pulse train.

Characterization of zirconium carbides using electron microscopy, optical anisotropy, Auger depth profiles, X-ray diffraction, and electron density calculated by charge flipping method

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

Chinthaka Silva, G.W., E-mail: chinthaka.silva@gmail.com; Kercher, Andrew A., E-mail: rokparent@comcast.net; Hunn, John D., E-mail: hunnjd@ornl.gov

2012-10-15

Samples with five different zirconium carbide compositions (C/Zr molar ratio=0.84, 0.89, 0.95, 1.05, and 1.17) have been fabricated and studied using a variety of experimental techniques. Each sample was zone refined to ensure that the end product was polycrystalline with a grain size of 10-100 {mu}m. It was found that the lattice parameter was largest for the x=0.89 composition and smallest for the x=1.17 total C/Zr composition, but was not linear; this nonlinearity is possibly explained using electron densities calculated using charge flipping technique. Among the five samples, the unit cell of the ZrC{sub 0.89} sample showed the highest electronmore » density, corresponding to the highest carbon incorporation and the largest lattice parameter. The ZrC{sub 0.84} sample showed the lowest carbon incorporation, resulting in a larger number of carbon vacancies and resultant strain. Samples with larger carbon ratios (x=0.95, 1.05, and 1.17) showed a slight decrease in lattice parameter, due to a decrease in electron density. Optical anisotropy measurements suggest that these three samples contained significant amounts of a graphitic carbon phase, not bonded to the Zr atoms. - Graphical abstract: Characterization of zirconium carbides using electron microscopy, optical anisotropy, Auger depth profiles, X-ray diffraction, and electron density calculated by the charge flipping method. Highlights: Black-Right-Pointing-Pointer The lattice parameter variation: ZrC{sub 0.89}>ZrC{sub 0.84}>ZrC{sub 0.95}>ZrC{sub 1.05}>ZrC{sub 1.17}. Black-Right-Pointing-Pointer Surface oxygen with no correlation to the lattice parameter variation. Black-Right-Pointing-Pointer ZrC{sub 0.89} had highest electron densities correspond to highest carbon incorporation. Black-Right-Pointing-Pointer Second highest lattice parameter in ZrC{sub 0.84} due to strain. Black-Right-Pointing-Pointer Unit cell electron density order: ZrC{sub 0.95}>ZrC{sub 1.05}>ZrC{sub 1.17}.« less

Observations and Modeling of the Nighttime Electron Density Enhancement in the Mid-latitude Ionosphere

NASA Astrophysics Data System (ADS)

Chen, C.; Saito, A.; Lin, C.; Huba, J. D.; Liu, J. G.

2010-12-01

In this study, we compare the observational data from FORMOSAT-3/COSMIC and theoretical model results performed by SAMI2 (Sami2 is Another Model of the Ionosphere) for studying the longitudinal structure of the Mid-latitude Summer Nighttime Anomaly (MSNA). In order to study the occurrence of the nighttime electron density enhancement, we defined MSNA index by the ratio of the difference of the nighttime and daytime electron densities. The observational results by the FORMOSAT-3/COSMIC satellites show that there are three obvious nighttime electron density enhancement areas around South American, European, and Northeast Asian regions during local summer. The SAMI2 model can also successfully reproduce the ionospheric MSNA structure during local summer on both hemispheres, except for Northeast Asian region. This difference between observation and model simulation may be caused by the difference between the neutral wind model and the real winds. The physical mechanisms for the longitudinal structure of the MSNA are investigated in the different model conditions. Results show that the equatorward meridional neutral winds can drive the electron density up to a higher altitude along the magnetic field lines and the longer plasma production rate by solar EUV at higher latitudes in the summer time can provide the electron density source in the nighttime ionosphere. We concluded that the combination effect by the neutral wind and the plasma production rate play the important role of the MSNA longitudinal structure.

Study on the Electronic Transport Properties of Zigzag GaN Nanotubes

NASA Astrophysics Data System (ADS)

Li, Enling; Wang, Xiqiang; Hou, Liping; Zhao, Danna; Dai, Yuanbin; Wang, Xuewen

2011-02-01

The electronic transport properties of zigzag GaN nanotubes (n, 0) (4 <= n <= 9) have been calculated using the density functional theory and non-equilibrium Green's functions method. Firstly, the density functional theory (DFT) is used to optimize and calculate the electronic structure of GaNNTs (n, 0) (4<=n<=9). Secondly, DFT and non-equilibrium Green function (NEGF) method are also used to predict the electronic transport properties of GaNNTs two-probe system. The results showed: there is a corresponding relation between the electronic transport properties and the valley of state density of each GaNNT. In addition, the volt-ampere curve of GaNNT is approximately linear.

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

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.

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.

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.

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.

Influence of carrier density on the electronic cooling channels of bilayer graphene

NASA Astrophysics Data System (ADS)

Limmer, T.; Houtepen, A. J.; Niggebaum, A.; Tautz, R.; Da Como, E.

2011-09-01

We study the electronic cooling dynamics in a single flake of bilayer graphene by femtosecond transient absorption probing the photon-energy range 0.25-1.3 eV. From the transients, we extract the carrier cooling curves for different initial temperatures and densities of the photoexcited electrons and holes. Two regimes of carrier cooling, dominated by optical and acoustic phonons emission, are clearly identified. For increasing carrier density, the crossover between the two regimes occurs at larger carrier temperatures, since cooling via optical phonons experiences a bottleneck. Acoustic phonons, which are less sensitive to saturation, show an increasing contribution at high density.

Mulliken's populations and electron momentum densities of transition metal tungstates using LCAO scheme

NASA Astrophysics Data System (ADS)

Meena, B. S.; Heda, N. L.; Ahuja, B. L.

2018-05-01

We have computed the Mulliken's populations (MP) and electron momentum densities (EMDs) for TMWO4 (TM=Co, Ni, Cu and Zn) using linear combination of atomic orbitals (LCAO) scheme. The latest hybridization of Hartree-Fock (HF) and density functional theory (DFT) under the framework of LCAO approximations (so called WC1LYP and B1WC) have been employed. The theoretical EMDs have been compared with the available experimental data which show that WC1LYP scheme gives slightly better agreement with the experimental data for all the reported tungstates. Such trend shows the applicability of Lee-Yang-Parr (LYP) correlation energies within hybrid approximations in predicting the electronic properties of these compounds. Further, the MP data show the charge transfer from Co/Ni/Cu/Zn and W to O atoms. In addition, we have plotted the total EMDs at the same normalized area which show almost similar type of localization of 3d electrons (in real space) of Cu and Zn, which is lower than that of Ni and Co atoms in their tungstates environment.

Beta electron fluxes inside a magnetic plasma cavern: Calculation and comparison with experiment

NASA Astrophysics Data System (ADS)

Stupitskii, E. L.; Smirnov, E. V.; Kulikova, N. A.

2010-12-01

We study the possibility of electrostatic blanking of beta electrons in the expanding spherical blob of a radioactive plasma in a rarefied ionosphere. From numerical studies on the dynamics of beta electrons departing a cavern, we obtain the form of a function that determines the portion of departing electrons and calculate the flux density of beta electrons inside the cavern in relation to the Starfish Prime nuclear blast. We show that the flux density of electrons in geomagnetic flux tubes and inside the cavern depend on a correct allowance for the quantity of beta electrons returning to the cavern. On the basis of a physical analysis, we determine the approximate criterion for the return of electrons from a geomagnetic flux tube to the cavern. We compare calculation results in terms of the flux density of beta electrons inside the cavern with the recently published experimental results from operation Starfish Prime.

Application of the weighted-density approximation to the accurate description of electron-positron correlation effects in materials

NASA Astrophysics Data System (ADS)

Callewaert, Vincent; Saniz, Rolando; Barbiellini, Bernardo; Bansil, Arun; Partoens, Bart

2017-08-01

We discuss positron-annihilation lifetimes for a set of illustrative bulk materials within the framework of the weighted-density approximation (WDA). The WDA can correctly describe electron-positron correlations in strongly inhomogeneous systems, such as surfaces, where the applicability of (semi-)local approximations is limited. We analyze the WDA in detail and show that the electrons which cannot screen external charges efficiently, such as the core electrons, cannot be treated accurately via the pair correlation of the homogeneous electron gas. We discuss how this problem can be addressed by reducing the screening in the homogeneous electron gas by adding terms depending on the gradient of the electron density. Further improvements are obtained when core electrons are treated within the LDA and the valence electron using the WDA. Finally, we discuss a semiempirical WDA-based approach in which a sum rule is imposed to reproduce the experimental lifetimes.

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.

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.

Electron momentum density and Compton profile by a semi-empirical approach

NASA Astrophysics Data System (ADS)

Aguiar, Julio C.; Mitnik, Darío; Di Rocco, Héctor O.

2015-08-01

Here we propose a semi-empirical approach to describe with good accuracy the electron momentum densities and Compton profiles for a wide range of pure crystalline metals. In the present approach, we use an experimental Compton profile to fit an analytical expression for the momentum densities of the valence electrons. This expression is similar to a Fermi-Dirac distribution function with two parameters, one of which coincides with the ground state kinetic energy of the free-electron gas and the other resembles the electron-electron interaction energy. In the proposed scheme conduction electrons are neither completely free nor completely bound to the atomic nucleus. This procedure allows us to include correlation effects. We tested the approach for all metals with Z=3-50 and showed the results for three representative elements: Li, Be and Al from high-resolution experiments.

First principle investigation of electronic structure, chemical bonding and optical properties of tetrabarium gallium trinitride oxide single crystal

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

Khan, Saleem Ayaz, E-mail: sayaz_usb@yahoo.com; Azam, Sikander

The electronic band structure, valence electron charge density and optical susceptibilities of tetrabarium gallium trinitride (TGT) were calculated via first principle study. The electronic band structure calculation describes TGT as semiconductor having direct band gap of 1.38 eV. The valence electronic charge density contour verified the non-polar covalent nature of the bond. The absorption edge and first peak of dielectric tensor components showed electrons transition from N-p state to Ba-d state. The calculated uniaxial anisotropy (0.4842) and birefringence (−0.0061) of present paper is prearranged as follow the spectral components of the dielectric tensor. The first peak in energy loss functionmore » (ELOS) shows the energy loss of fast traveling electrons in the material. The first sharp peak produced in ELOS around 10.5 eV show plasmon loss having plasma frequencies 0.1536, 0.004 and 0.066 of dielectric tensor components. This plasmon loss also cause decrease in reflectivity spectra.« less

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.

[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.

Alternative route to charge density wave formation in multiband systems.

PubMed

Eiter, Hans-Martin; Lavagnini, Michela; Hackl, Rudi; Nowadnick, Elizabeth A; Kemper, Alexander F; Devereaux, Thomas P; Chu, Jiun-Haw; Analytis, James G; Fisher, Ian R; Degiorgi, Leonardo

2013-01-02

Charge and spin density waves, periodic modulations of the electron, and magnetization densities, respectively, are among the most abundant and nontrivial low-temperature ordered phases in condensed matter. The ordering direction is widely believed to result from the Fermi surface topology. However, several recent studies indicate that this common view needs to be supplemented. Here, we show how an enhanced electron-lattice interaction can contribute to or even determine the selection of the ordering vector in the model charge density wave system ErTe(3). Our joint experimental and theoretical study allows us to establish a relation between the selection rules of the electronic light scattering spectra and the enhanced electron-phonon coupling in the vicinity of band degeneracy points. This alternative proposal for charge density wave formation may be of general relevance for driving phase transitions into other broken-symmetry ground states, particularly in multiband systems, such as the iron-based superconductors.

Electron precipitation control of the Mars nightside ionosphere

NASA Astrophysics Data System (ADS)

Lillis, R. J.; Girazian, Z.; Mitchell, D. L.; Adams, D.; Xu, S.; Benna, M.; Elrod, M. K.; Larson, D. E.; McFadden, J. P.; Andersson, L.; Fowler, C. M.

2017-12-01

The nightside ionosphere of Mars is known to be highly variable, with densities varying substantially with ion species, solar zenith angle, solar wind conditions and geographic location. The factors that control its structure include neutral densities, day-night plasma transport, plasma temperatures, dynamo current systems driven by neutral winds, solar energetic particle events, superthermal electron precipitation, chemical reaction rates and the strength, geometry and topology of crustal magnetic fields. The MAVEN mission has been the first to systematically sample the nightside ionosphere by species, showing that shorter-lived species such as CO2+ and O+ are more correlated with electron precipitation flux than longer lived species such as O2+ and NO+, as would be expected, and is shown in the figure below from Girazian et al. [2017, under review at Geophysical Research Letters]. In this study we use electron pitch-angle and energy spectra from the Solar Wind Electron Analyzer (SWEA) and Solar Energetic Particle (SEP) instruments, ion and neutral densities from the Neutral Gas and Ion Mass Spectrometer (NGIMS), electron densities and temperatures from the Langmuir Probe and Waves (LPW) instrument, as well as electron-neutral ionization cross-sections. We present a comprehensive statistical study of electron precipitation on the Martian nightside and its effect on the vertical, local-time and geographic structure and composition of the ionosphere, over three years of MAVEN observations. We also calculate insitu electron impact ionization rates and compare with ion densities to judge the applicability of photochemical models of the formation and maintenance of the nightside ionosphere. Lastly, we show how this applicability varies with altitude and is affected by ion transport measured by the Suprathermal and thermal Ion Composition (STATIC) instrument.

Global 3-D ionospheric electron density reanalysis based on multisource data assimilation

NASA Astrophysics Data System (ADS)

Yue, Xinan; Schreiner, William S.; Kuo, Ying-Hwa; Hunt, Douglas C.; Wang, Wenbin; Solomon, Stanley C.; Burns, Alan G.; Bilitza, Dieter; Liu, Jann-Yenq; Wan, Weixing; Wickert, Jens

2012-09-01

We report preliminary results of a global 3-D ionospheric electron density reanalysis demonstration study during 2002-2011 based on multisource data assimilation. The monthly global ionospheric electron density reanalysis has been done by assimilating the quiet days ionospheric data into a data assimilation model constructed using the International Reference Ionosphere (IRI) 2007 model and a Kalman filter technique. These data include global navigation satellite system (GNSS) observations of ionospheric total electron content (TEC) from ground-based stations, ionospheric radio occultations by CHAMP, GRACE, COSMIC, SAC-C, Metop-A, and the TerraSAR-X satellites, and Jason-1 and 2 altimeter TEC measurements. The output of the reanalysis are 3-D gridded ionospheric electron densities with temporal and spatial resolutions of 1 h in universal time, 5° in latitude, 10° in longitude, and ˜30 km in altitude. The climatological features of the reanalysis results, such as solar activity dependence, seasonal variations, and the global morphology of the ionosphere, agree well with those in the empirical models and observations. The global electron content derived from the international GNSS service global ionospheric maps, the observed electron density profiles from the Poker Flat Incoherent Scatter Radar during 2007-2010, and foF2 observed by the global ionosonde network during 2002-2011 are used to validate the reanalysis method. All comparisons show that the reanalysis have smaller deviations and biases than the IRI-2007 predictions. Especially after April 2006 when the six COSMIC satellites were launched, the reanalysis shows significant improvement over the IRI predictions. The obvious overestimation of the low-latitude ionospheric F region densities by the IRI model during the 23/24 solar minimum is corrected well by the reanalysis. The potential application and improvements of the reanalysis are also discussed.

Dust characteristics of dusty plasma ring of Saturn

NASA Astrophysics Data System (ADS)

Morooka, M.; Wahlund, J.-E.; Ye, S.-Y.; Persoon, A. M.; Kurth, W. S.

2017-09-01

During the Ring Grazing orbit, starting from December 2016, Cassini carried out twenty of the faint Saturn ring crossing observations at the distance of 2.45-2.51 RS (1RS 60,268 km) from Saturn center. We will show the electron and the ion density measurements of the RPWS/Langmuir Probe (LP) during these orbits. In most of the orbits significant ion/electron density differences have been observed, which indicates the presence of the charged nm and µm sized grains. The relationship between the observed charge densities and the electrical potential of the grains shows that the grains and the ambient electrons and ions are electro dynamical ensemble, a dusty plasma. The results show that characteristic dust size changes depending on the distance from the ring center. The result suggests that a dusty plasma state is related to the dynamics of the grain sizes.

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.

Neutral particle dynamics in a high-power RF source

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

Todorov, D., E-mail: dimitar-tdrv@phys.uni-sofia.bg; Paunska, Ts.; Shivarova, A.

2015-04-08

Previous studies on the spatial discharge structure in the SPIDER source of negative hydrogen/deuterium ions carried out at low applied power are extended towards description of the discharge maintenance under the conditions of the actual rf power deposition of 100 kW planned for a single driver of the source. In addition to the expected higher electron density, the results show strong increase of the electron temperature and of the temperatures of the neutral species (hydrogen atoms and molecules). In the discussions, not only the spatial distribution of the plasma parameters but also that of the fluxes in the discharge (particlemore » and energy fluxes) is involved. The obtained results come in confirmation of basic concepts for low-pressure discharge maintenance: (i) mutually related electron density and temperature as a display of the generalized Schottky condition, (ii) discharge behavior governed by the fluxes, i.e. strong nonlocality in the discharge, and (iii) a non-ambipolarity in the discharge regime, which originates from shifted maxima of the electron density and temperature and shows evidence in a vortex electron flux and in a dc current in a rf discharge, the latter resulting from a shift in the positions of the maxima of the electron density and plasma potential.« less

First-principle calculation of the electronic structure, DOS and effective mass TlInSe2

NASA Astrophysics Data System (ADS)

Ismayilova, N. A.; Orudzhev, G. S.; Jabarov, S. H.

2017-05-01

The electronic structure, density of states (DOS), effective mass are calculated for tetragonal TlInSe2 from first principle in the framework of density functional theory (DFT). The electronic structure of TlInSe2 has been investigated by Quantum Wise within GGA. The calculated band structure by Hartwigsen-Goedecker-Hutter (HGH) pseudopotentials (psp) shows both the valence band maximum and conduction band minimum located at the T point of the Brillouin zone. Valence band maximum at the T point and the surrounding parts originate mainly from 6s states of univalent Tl ions. Bottom of the conduction band is due to the contribution of 6p-states of Tl and 5s-states of In atoms. Calculated DOS effective mass for holes and electrons are mDOS h∗ = 0.830m e, mDOS h∗ = 0.492m e, respectively. Electron effective masses are fairly isotropic, while the hole effective masses show strong anisotropy. The calculated electronic structure, density of states and DOS effective masses of TlInSe2 are in good agreement with existing theoretical and experimental results.

Ab-initio study on electronic properties of rocksalt SnAs

NASA Astrophysics Data System (ADS)

Babariya, Bindiya; Vaghela, M. V.; Gajjar, P. N.

2018-05-01

Within the frame work of Local Density Approximation of Exchange and Correlation, ab-initio method of density functional theory with Abinit code is used to compute electronic energy band structure, density of States and charge density of SnAs in rocksalt phase. Our result after optimization for lattice constant agrees with experimental value within 0.59% deviation. The computed electronic energy bands in high symmetry directions Γ→K→X→Γ→L→X→W→L→U shown metallic nature. The lowest band in the electronic band structure is showing band-gap approximately 1.70 eV from next higher band and no crossing between lowest two bands are seen. The density of states revels p-p orbit hybridization between Sn and As atoms. The spherical contour around Sn and As in the charge density plot represent partly ionic and partly covalent bonding. Fermi surface topology is the resultant effect of the single band crossing along L direction at Ef.

An x-ray backlit Talbot-Lau deflectometer for high-energy-density electron density diagnostics.

PubMed

Valdivia, M P; Stutman, D; Stoeckl, C; Theobald, W; Mileham, C; Begishev, I A; Bromage, J; Regan, S P

2016-02-01

X-ray phase-contrast techniques can measure electron density gradients in high-energy-density plasmas through refraction induced phase shifts. An 8 keV Talbot-Lau interferometer consisting of free standing ultrathin gratings was deployed at an ultra-short, high-intensity laser system using K-shell emission from a 1-30 J, 8 ps laser pulse focused on thin Cu foil targets. Grating survival was demonstrated for 30 J, 8 ps laser pulses. The first x-ray deflectometry images obtained under laser backlighting showed up to 25% image contrast and thus enabled detection of electron areal density gradients with a maximum value of 8.1 ± 0.5 × 10(23) cm(-3) in a low-Z millimeter sized sample. An electron density profile was obtained from refraction measurements with an error of <8%. The 50 ± 15 μm spatial resolution achieved across the full field of view was found to be limited by the x-ray source-size, similar to conventional radiography.

Investigation of reliability of the cutoff probe by a comparison with Thomson scattering in high density processing plasmas

NASA Astrophysics Data System (ADS)

Seo, Byonghoon; Kim, Dae-Woong; Kim, Jung-Hyung; You, Shinjae

2017-12-01

A "cutoff probe" uses microwaves to measure the electron density in a plasma. It is particularly attractive because it is easy to fabricate and use, its measurement is immune to surface contamination by dielectric materials, and it has a straightforward analysis to measure electron density in real time. In this work, we experimentally investigate the accuracy of the cutoff probe through a detailed comparison with Thomson scattering in a low temperature, high density processing plasma. The result shows that the electron density measured by the cutoff probe is lower than that by Thomson scattering and that the discrepancy of the two results becomes smaller as the gap between the two tips increases and/or the neutral gas pressure decreases. The underestimated electron density found by the cutoff probe can be explained by the influence of the probe holder, which becomes important as the pressure increases and the gap gets closer.

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.

Electrons In The Low Density Solar Wind

NASA Technical Reports Server (NTRS)

Ogilvie, Keith W.; Desch, Michael; Fitzenreiter, Richard; Vondrak, Richard R. (Technical Monitor)

2000-01-01

The recent occurrence of an interval (May 9th to May 12th, 1999) of abnormally low density solar wind has drawn attention to such events. The SWE instrument on the Wind spacecraft observed nine similar events between launch (November 1994) and August 1999: one in 1997, three in 1998, and five in January-August 1999. No such events were observed in 1996, the year of solar minimum. This already suggests a strong dependence upon solar activity. In this paper we discuss observations of the electron strahl, a strong anisotropy in the solar wind electrons above 60 eV directed along the magnetic field and observed continuously during the periods of low density in 1998 and 1999. When the solar wind density was less than 2/cc, the angular width of the strahl was below 3.5 degrees and the temperature deduced from the slope of the electron strahl phase density (as a function of energy in the energy range 200 to 800 eV) was 100 to 150 eV, equivalent to a typical coronal electron temperature. Three examples of this phenomenon, observed on Feb. 20- 22, April 26-27 and May 9-12, 1999, are discussed to show their similarity to one another. These electron observations are interpreted to show that the strahl occurs as a result of the conservation of the first adiabatic invariant, combined with the lack of coulomb collisions as suggested by Fairfield and Scudder, 1985.

Injection of auxiliary electrons for increasing the plasma density in highly charged and high intensity ion sources.

PubMed

Odorici, F; Malferrari, L; Montanari, A; Rizzoli, R; Mascali, D; Castro, G; Celona, L; Gammino, S; Neri, L

2016-02-01

Different electron guns based on cold- or hot-cathode technologies have been developed since 2009 at INFN for operating within ECR plasma chambers as sources of auxiliary electrons, with the aim of boosting the source performances by means of a higher plasma lifetime and density. Their application to microwave discharge ion sources, where plasma is not confined, has required an improvement of the gun design, in order to "screen" the cathode from the plasma particles. Experimental tests carried out on a plasma reactor show a boost of the plasma density, ranging from 10% to 90% when the electron guns are used, as explained by plasma diffusion models.

Correlated magnetic impurities in a superconductor: electron density profiles and robustness of superconductivity.

PubMed

Sacramento, P D; Dugaev, V K; Vieira, V R; Araújo, M A N

2010-01-20

The insertion of magnetic impurities in a conventional superconductor leads to various effects. In this work we show that the electron density is affected by the spins (considered as classical) both locally and globally. The charge accumulation is solved self-consistently. This affects the transport properties along magnetic domain walls. Also, we show that superconductivity is more robust if the spin locations are not random but correlated. © 2010 IOP Publishing Ltd

Spacecraft observations of a Maxwell Demon coating the separatrix of asymmetric magnetic reconnection with crescent-shaped electron distributions

NASA Astrophysics Data System (ADS)

Egedal, J.; Le, A.; Daughton, W.; Wetherton, B.; Cassak, Pa; Chen, Lj; Lavraud, B.; Dorell, J.; Avanov, L.; Gershman, D.

2016-10-01

During asymmetric magnetic reconnection in the dayside magnetopause in situ spacecraft mea- surements show that electrons from the high density inflow penetrate some distance into the low density inflow. Supported by a kinetic simulation, we present a general derivation of an exclusion energy parameter, which provides a lower kinetic energy bound for an electron to jump across the reconnection region from one inflow region to the other. As by a Maxwell Demon, only high energy electrons are permitted to cross the inner reconnection region, strongly impacting the form of the electron distribution function observed along the low density side separatrix. The dynamics produce two distinct flavors of crescent-shaped electron distributions in a thin boundary layer along the separatrix between the magnetospheric inflow and the reconnection exhaust. The analytical model presented relates these salient details of the distribution function to the electron dynamics in the inner reconnection region.

The hairpin resonator: A plasma density measuring technique revisited

NASA Astrophysics Data System (ADS)

Piejak, R. B.; Godyak, V. A.; Garner, R.; Alexandrovich, B. M.; Sternberg, N.

2004-04-01

A microwave resonator probe is a resonant structure from which the relative permittivity of the surrounding medium can be determined. Two types of microwave resonator probes (referred to here as hairpin probes) have been designed and built to determine the electron density in a low-pressure gas discharge. One type, a transmission probe, is a functional equivalent of the original microwave resonator probe introduced by R. L. Stenzel [Rev. Sci. Instrum. 47, 603 (1976)], modified to increase coupling to the hairpin structure and to minimize plasma perturbation. The second type, a reflection probe, differs from the transmission probe in that it requires only one coaxial feeder cable. A sheath correction, based on the fluid equations for collisionless ions in a cylindrical electron-free sheath, is presented here to account for the sheath that naturally forms about the hairpin structure immersed in plasma. The sheath correction extends the range of electron density that can be accurately measured with a particular wire separation of the hairpin structure. Experimental measurements using the hairpin probe appear to be highly reproducible. Comparisons with Langmuir probes show that the Langmuir probe determines an electron density that is 20-30% lower than the hairpin. Further comparisons, with both an interferometer and a Langmuir probe, show hairpin measurements to be in good agreement with the interferometer while Langmuir probe measurements again result in a lower electron density.

Remote sensing of electron density and ion composition using nonducted whistler observations on OGO 1 and Van Allen Probes

NASA Astrophysics Data System (ADS)

Sonwalkar, V. S.; Butler, J.; Reddy, A.

2017-12-01

We present a new method to remotely measure magnetospheric electron density and ion composition using lightning generated nonducted whistlers observed on a satellite. Electron and ion densities play important roles in magnetospheric processes such as wave-particle interactions in the equatorial region and ion-neutral dynamics in the ionosphere, and are important for calculating space weather effects such as particle precipitation, GPS scintillations, and satellite drag. The nonducted whistler resulting from a single lightning appears on a spectrogram as a series of magnetospherically reflected traces with characteristic dispersion (time delay versus frequency) and upper and lower cut off frequencies. Ray tracing simulations show that these observed characteristics depend on the magnetospheric electron density and ion composition. The cut off frequencies depend on both electron density and ion composition. The dispersion depends strongly on electron density, but weakly on ion composition. Using an iterative process to fit the measured dispersion and cutoff frequencies to those obtained from ray tracing simulations, it is possible to construct the electron and ion density profiles of the magnetosphere. We demonstrate our method by applying it to nonducted whistlers observed on OGO 1 and Van Allen probe satellites. In one instance (08 Nov 1965), whistler traces observed on OGO 1 (L = 2.4, λm = -6°) displayed a few seconds of dispersion and cutoff frequencies in the 1-10 kHz range. Ray tracing analysis showed that a diffusive equilibrium density model with the following parameters can reproduce the observed characteristics of the whistler traces: 1900 el/cc at L=2.4 and the equator, 358,000 el/cc at F2 peak (hmF2 = 220 km), the relative ion concentrations αH+ = 0.2, αHe+ = 0.2, and αO+ = 0.6 at 1000 km, and temperature 1600 K. The method developed here can be applied to whistlers observed on the past, current, and future magnetospheric satellite missions carrying wave instrument (e.g. OGO, ISEE 1, DE 1, POLAR, CLUSTER, Van Allen Probes). The method can be easily extended to make tomographic measurements of magnetospheric electron and ion density by analyzing a series of whistlers observed along the satellite orbit.

Development of a Nomarski-type multi-frame interferometer as a time and space resolving diagnostics for the free electron density of laser-generated plasma

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

Boerner, M.; Frank, A.; Pelka, A.

2012-04-15

This article reports on the development and set-up of a Nomarski-type multi-frame interferometer as a time and space resolving diagnostics of the free electron density in laser-generated plasma. The interferometer allows the recording of a series of 4 images within 6 ns of a single laser-plasma interaction. For the setup presented here, the minimal accessible free electron density is 5 x 10{sup 18} cm{sup -3}, the maximal one is 2 x 10{sup 20} cm{sup -3}. Furthermore, it provides a resolution of the electron density in space of 50 {mu}m and in time of 0.5 ns for one image with amore » customizable magnification in space for each of the 4 images. The electron density was evaluated from the interferograms using an Abel inversion algorithm. The functionality of the system was proven during first experiments and the experimental results are presented and discussed. A ray tracing procedure was realized to verify the interferometry pictures taken. In particular, the experimental results are compared to simulations and show excellent agreement, providing a conclusive picture of the evolution of the electron density distribution.« less

Basis convergence of range-separated density-functional theory.

PubMed

Franck, Odile; Mussard, Bastien; Luppi, Eleonora; Toulouse, Julien

2015-02-21

Range-separated density-functional theory (DFT) is an alternative approach to Kohn-Sham density-functional theory. The strategy of range-separated density-functional theory consists in separating the Coulomb electron-electron interaction into long-range and short-range components and treating the long-range part by an explicit many-body wave-function method and the short-range part by a density-functional approximation. Among the advantages of using many-body methods for the long-range part of the electron-electron interaction is that they are much less sensitive to the one-electron atomic basis compared to the case of the standard Coulomb interaction. Here, we provide a detailed study of the basis convergence of range-separated density-functional theory. We study the convergence of the partial-wave expansion of the long-range wave function near the electron-electron coalescence. We show that the rate of convergence is exponential with respect to the maximal angular momentum L for the long-range wave function, whereas it is polynomial for the case of the Coulomb interaction. We also study the convergence of the long-range second-order Møller-Plesset correlation energy of four systems (He, Ne, N2, and H2O) with cardinal number X of the Dunning basis sets cc - p(C)V XZ and find that the error in the correlation energy is best fitted by an exponential in X. This leads us to propose a three-point complete-basis-set extrapolation scheme for range-separated density-functional theory based on an exponential formula.

Defect studies in one MeV electron irradiated GaAs and in Al/sub x Ga/sub l-x As P-N junction solar cells

NASA Technical Reports Server (NTRS)

Li, S. S.; Wang, W. L.; Loo, R. Y.; Rahilly, W. P.

1984-01-01

Deep level transient spectroscopy reveals that the main electron traps for one-MeV electron irradiated GaAs cells are E9c)-0.31, E(c)-0.90 eV, and the main hole trap is due to the level. Electron trap density was found to vary from 3/tens-trillion ccm for 2/one quadrillion cm 3/3.7 quadrillion cm for 21 sextillion cm electron fluence for electron fluence; a similar result was also obtained for the hole trap density. As for the grown-in defects in the Al(x)Ga(1-x)As p-n junciton cells, only two electron traps with energies of E(c)-0.20 and E(c)-0.34 eV were observed in samples with x = 0.17, and none was found for x 0.05. Auger analysis on the Al(x)Ga(1-x) As window layer of the GaAs solar cell showed a large amount of oxygen and carbon contaminants near the surface of the AlGaAs epilayer. Thermal annealing experiment performed at 250 C for up to 100 min. showed a reduction in the density of both electron traps.

Propagation of electron beams in space

NASA Technical Reports Server (NTRS)

Ashour-Abdalla, M.; Okuda, H.

1988-01-01

Particle simulations were performed in order to study the effects of beam plasma interaction and the propagation of an electron beam in a plasma with a magnetic field. It is found that the beam plasma instability results in the formation of a high energy tail in the electron velocity distribution which enhances the mean free path of the beam electrons. Moreover, the simulations show that when the beam density is much smaller than the ambient plasma density, currents much larger than the thermal return current can be injected into a plasma.

Seismo-ionospheric anomalies in total electron content of the GIM and electron density of DEMETER before the 27 February 2010 M8.8 Chile earthquake

NASA Astrophysics Data System (ADS)

Ho, Yi-Ying; Jhuang, Hau-Kun; Su, Yung-Chih; Liu, Jann-Yenq

2013-06-01

In this paper we examine the pre-earthquake ionospheric anomalies by the total electron content (TEC) extracted from GIM (global ionospheric map) and the electron density (Ne) observed by the DEMETER (Detection of Electro-Magnetic Emissions Transmitted from Earthquake Regions) satellite during the 2010 M8.8 Chile earthquake. Temporal variations show the nighttime TEC and Ne simultaneously increase 9-19 days before the earthquake. A cross-comparison of data recorded during the period of 1 February to 3 March in 2006-2010 confirms the above temporal anomalies specifically appear in 2010. The spatial analyses show that the anomalies tend to appear over the epicenter.

Quantum electrodynamical time-dependent density functional theory for many-electron systems on a lattice

NASA Astrophysics Data System (ADS)

Farzanehpour, Mehdi; Tokatly, Ilya; Nano-Bio Spectroscopy Group; ETSF Scientific Development Centre Team

2015-03-01

We present a rigorous formulation of the time-dependent density functional theory for interacting lattice electrons strongly coupled to cavity photons. We start with an example of one particle on a Hubbard dimer coupled to a single photonic mode, which is equivalent to the single mode spin-boson model or the quantum Rabi model. For this system we prove that the electron-photon wave function is a unique functional of the electronic density and the expectation value of the photonic coordinate, provided the initial state and the density satisfy a set of well defined conditions. Then we generalize the formalism to many interacting electrons on a lattice coupled to multiple photonic modes and prove the general mapping theorem. We also show that for a system evolving from the ground state of a lattice Hamiltonian any density with a continuous second time derivative is locally v-representable. Spanish Ministry of Economy and Competitiveness (Grant No. FIS2013-46159-C3-1-P), Grupos Consolidados UPV/EHU del Gobierno Vasco (Grant No. IT578-13), COST Actions CM1204 (XLIC) and MP1306 (EUSpec).

Finite-T correlations and free exchange-correlation energy of quasi-one-dimensional electron gas

NASA Astrophysics Data System (ADS)

Garg, Vinayak; Sharma, Akariti; Moudgil, R. K.

2018-02-01

We have studied the effect of temperature on static density-density correlations and plasmon excitation spectrum of quasi-one-dimensional electron gas (Q1DEG) using the random phase approximation (RPA). Numerical results for static structure factor, pair-correlation function, static density susceptibility, free exchange-correlation energy and plasmon dispersion are presented over a wide range of temperature and electron density. As an interesting result, we find that the short-range correlations exhibit a non-monotonic dependence on temperature T, initially growing stronger (i.e. the pair-correlation function at small inter-electron spacing assuming relatively smaller values) with increasing T and then weakening above a critical T. The cross-over temperature is found to increase with increasing coupling among electrons. Also, the q = 2kF peak in the static density susceptibility χ(q,ω = 0,T) at T = 0 K smears out with rising T. The free exchange-correlation energy and plasmon dispersion show a significant variation with T, and the trend is qualitatively the same as in higher dimensions.

Atomic-scale diffractive imaging of sub-cycle electron dynamics in condensed matter

PubMed Central

Yakovlev, Vladislav S.; Stockman, Mark I.; Krausz, Ferenc; Baum, Peter

2015-01-01

For interaction of light with condensed-matter systems, we show with simulations that ultrafast electron and X-ray diffraction can provide a time-dependent record of charge-density maps with sub-cycle and atomic-scale resolutions. Using graphene as an example material, we predict that diffraction can reveal localised atomic-scale origins of optical and electronic phenomena. In particular, we point out nontrivial relations between microscopic electric current and density in undoped graphene. PMID:26412407

Atomic-scale diffractive imaging of sub-cycle electron dynamics in condensed matter

DOE PAGES

Yakovlev, Vladislav S.; Stockman, Mark I.; Krausz, Ferenc; ...

2015-09-28

For interaction of light with condensed-matter systems, we show with simulations that ultrafast electron and X-ray diffraction can provide a time-dependent record of charge-density maps with sub-cycle and atomic-scale resolutions. Using graphene as an example material, we predict that diffraction can reveal localised atomic-scale origins of optical and electronic phenomena. Here, we point out nontrivial relations between microscopic electric current and density in undoped graphene.

Direct current dielectric barrier assistant discharge to get homogeneous plasma in capacitive coupled discharge

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

Du, Yinchang, E-mail: ycdu@mail.ustc.edu.cn; Max-Planck Institute for Extraterrestrial Physics, D-85748 Garching; Li, Yangfang

In this paper, we propose a method to get more homogeneous plasma in the geometrically asymmetric capacitive coupled plasma (CCP) discharge. The dielectric barrier discharge (DBD) is used for the auxiliary discharge system to improve the homogeneity of the geometrically asymmetric CCP discharge. The single Langmuir probe measurement shows that the DBD can increase the electron density in the low density volume, where the DBD electrodes are mounted, when the pressure is higher than 5 Pa. By this manner, we are able to improve the homogeneity of the plasma production and increase the overall density in the target volume. At last,more » the finite element simulation results show that the DC bias, applied to the DBD electrodes, can increase the homogeneity of the electron density in the CCP discharge. The simulation results show a good agreement with the experiment results.« less

Density effects on the electronic contribution to hydrogen Lyman alpha Stark profiles

NASA Astrophysics Data System (ADS)

Motapon, O.

1998-01-01

The quantum unified theory of Stark broadening (Tran Minh et al. 1975, Feautrier et al. 1976) is used to study the density effects on the electronic contribution to the hydrogen Lyman alpha lineshape. The contribution of the first angular momenta to the total profile is obtained by an extrapolation method, and the results agree with other approaches. The comparison made with Vidal et al. (1973) shows a good agreement; and the electronic profile is found to be linear in density for | Delta lambda right | greater than 8 Angstroms for densities below 10(17) cm(-3) , while the density dependence becomes more complex for | Delta lambda right | less than 8 Angstroms. The wing profiles are calculated at various temperatures scaling from 2500 to 40000K and a polynomial fit of these profiles is given.

Multiconfiguration Pair-Density Functional Theory Is as Accurate as CASPT2 for Electronic Excitation.

PubMed

Hoyer, Chad E; Ghosh, Soumen; Truhlar, Donald G; Gagliardi, Laura

2016-02-04

A correct description of electronically excited states is critical to the interpretation of visible-ultraviolet spectra, photochemical reactions, and excited-state charge-transfer processes in chemical systems. We have recently proposed a theory called multiconfiguration pair-density functional theory (MC-PDFT), which is based on a combination of multiconfiguration wave function theory and a new kind of density functional called an on-top density functional. Here, we show that MC-PDFT with a first-generation on-top density functional performs as well as CASPT2 for an organic chemistry database including valence, Rydberg, and charge-transfer excitations. The results are very encouraging for practical applications.

Injection of auxiliary electrons for increasing the plasma density in highly charged and high intensity ion sources

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

Odorici, F., E-mail: fabrizio.odorici@bo.infn.it; Malferrari, L.; Montanari, A.

Different electron guns based on cold- or hot-cathode technologies have been developed since 2009 at INFN for operating within ECR plasma chambers as sources of auxiliary electrons, with the aim of boosting the source performances by means of a higher plasma lifetime and density. Their application to microwave discharge ion sources, where plasma is not confined, has required an improvement of the gun design, in order to “screen” the cathode from the plasma particles. Experimental tests carried out on a plasma reactor show a boost of the plasma density, ranging from 10% to 90% when the electron guns are used,more » as explained by plasma diffusion models.« less

Electron-boson spectral density function of correlated multiband systems obtained from optical data: Ba0.6K0.4Fe2As2 and LiFeAs.

PubMed

Hwang, Jungseek

2016-03-31

We introduce an approximate method which can be used to simulate the optical conductivity data of correlated multiband systems for normal and superconducting cases by taking advantage of a reversed process in comparison to a usual optical data analysis, which has been used to extract the electron-boson spectral density function from measured optical spectra of single-band systems, like cuprates. We applied this method to optical conductivity data of two multiband pnictide systems (Ba0.6K0.4Fe2As2 and LiFeAs) and obtained the electron-boson spectral density functions. The obtained electron-boson spectral density consists of a sharp mode and a broad background. The obtained spectral density functions of the multiband systems show similar properties as those of cuprates in several aspects. We expect that our method helps to reveal the nature of strong correlations in the multiband pnictide superconductors.

The plasmasphere electron content paradox

NASA Astrophysics Data System (ADS)

Krall, J.; Huba, J. D.

2016-09-01

Measurements show that plasmasphere refilling rates decrease with increasing solar activity, while paradoxically, the vertical integration of the plasmasphere electron density (pTEC) increases with increasing solar activity. Using the Naval Research Laboratory SAMI2 (Sami2 is Another Model of the Ionosphere) and SAMI3 (Sami3 is Also a Model of the Ionosphere) codes, we simulate plasmasphere refilling following a model storm, reproducing this observed phenomenon. In doing so, we find that the refilling rate and resulting pTEC values are sensitive to the oxygen profile in the thermosphere and exosphere: the supply of H+ in the topside ionosphere is limited by the local O+ density, through H+O+→H++O charge exchange. At solar minimum, the O+ supply simply increases with the O density in the exosphere. At solar maximum, we find that O-O+ collisions limit the O+ density in the topside ionosphere such that it decreases with increasing O density. The paradox occurs because the pTEC metric gives electrons in the topside ionosphere more weight than electrons in the plasmasphere.

Dynamical and electronic properties of rare-earth aluminides

NASA Astrophysics Data System (ADS)

Sharma, Ramesh; Sharma, Yamini

2018-04-01

Rare-earth dialuminides belong to a large family of compounds that stabilize in cubic MgCu2 structure. A large number of these compounds are superconducting, amongst these YAl2, LaAl2 and LuAl2 have been chosen as reference materials for studying 4f-electron systems. In order to understand the role of the RE atoms, we have applied the FPLAPW and PAW methods within the density functional theory (DFT). Our results show that the contribution of RE atoms is dominant in both electronic structure and phonon dispersion. The anomalous behavior of superconducting LaAl2 is well explained from an analysis of the electron localization function (ELF), Bader charge analysis, density of electronic states as well as the dynamical phonon vibrational modes. The interaction of phonon modes contributed by low frequency vibrations of La atoms with the high density La 5d-states at EF in LaAl2 lead to strong electron-phonon coupling.

Electronic structure and electron-phonon interaction in hexagonal yttrium by density functional calculations

NASA Astrophysics Data System (ADS)

Singh, Prabhakar P.

2007-03-01

To understand the pressure-induced changes in the electronic structure and the electron-phonon interaction in yttrium, we have studied hexagonal-close-packed (hcp) yttrium, stable at ambient pressure, and double hexagonal-close-packed (dhcp) yttrium, stable up to around 44GPa , using density-functional-based methods. Our results show that as one goes from hcp yttrium to dhcp yttrium, there are (i) a substantial charge transfer from s→d with extensive modifications of the d band and a sizable reduction in the density of states at the Fermi energy, (ii) a substantial stiffening of phonon modes with the electron-phonon coupling covering the entire frequency range, and (iii) an increase in the electron-phonon coupling constant λ from 0.55 to 1.24, leading to a change in the superconducting transition temperature Tc from 0.3to15.3K for μ*=0.2 .

The radiation belts and ring current: the relationship between Dst and relativistic electron phase space density

NASA Astrophysics Data System (ADS)

Grande, M.; Carter, M.; Perry, C. H.

2002-03-01

We briefly review the radiation belts, before moving on to a more detailed examination of the relationship between the Disturbance Storm Time Index (Dst) and relativistic electron flux. We show that there is a strong correlation between the growth phase of storms, as represented by Dst, and dropouts in electron flux. Recovery is accompanied by growth of the electron flux. We calculate Electron Phase Space Density (PSD) as a function of adiabatic invariants using electron particle mesurements from the Imaging Electron Sensor (IES) and the High Sensitivity Telescope (HIST) on the CEPPAD experiment onboard POLAR. We present the time history of the phase space density through the year 1998 as L-sorted plots and look in detail at the May 98 storm. Comparison with the Tsyganenko 96 magnetic field model prediction for the last closed field line suggests that the loss of electrons may be directly caused by the opening of drift shells.

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.

Three-dimensional multi-fluid simulations of Titan's interaction with Saturn's magnetosphere: Comparisons with Cassini's T55 flyby

NASA Astrophysics Data System (ADS)

Snowden, D.; Winglee, R.

2013-08-01

We describe a new multi-fluid model of Titan's interaction with Saturn's magnetosphere that includes finer resolution in Titan's ionosphere, photoionization, electron-impact ionization, dissociative recombination, and ion-neutral coupling in the momentum and energy equations. We compare simulation results to data from Cassini's T55 flyby to show that including magnetospheric electron-impact ionization in Titan's nightside ionosphere is necessary to calculate electron densities, electron temperatures, and ion velocities that are consistent with Cassini observations. However, similar to other studies, we find that the electron-impact ionization rate calculated by the model needs to be significantly reduced to produce an electron density that is in agreement with the observations. We also find that an upstream plasma flow with significant components northward and radially outward from Saturn is needed to reproduce the gradual increase in electron density observed during the ingress portion of T55. This suggests that Titan was in a nonideal environment with a plasma flow oriented away from the direction of corotation during T55 and likely during the subsequent flybys T56, T57, T58, and T59 when similar electron density enhancements were seen on the inbound portion of Cassini's trajectory.

Effect of q-nonextensive parameter and saturation time on electron density steepening in electron-positron-ion plasmas

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

Hashemzadeh, M., E-mail: hashemzade@gmail.com

2015-11-15

The effect of q-nonextensive parameter and saturation time on the electron density steepening in electron-positron-ion plasmas is studied by particle in cell method. Phase space diagrams show that the size of the holes, and consequently, the number of trapped particles strongly depends on the q-parameter and saturation time. Furthermore, the mechanism of the instability and exchange of energy between electron-positron and electric field is explained by the profiles of the energy density. Moreover, it is found that the q-parameter, saturation time, and electron and positron velocities affect the nonlinear evolution of the electron density which leads to the steepening ofmore » its structure. The q-nonextensive parameter or degree of nonextensivity is the relation between temperature gradient and potential energy of the system. Therefore, the deviation of q-parameter from unity indicates the degree of inhomogeneity of temperature or deviation from equilibrium. Finally, using the kinetic theory, a generalized q-dispersion relation is presented for electron-positron-ion plasma systems. It is found that the simulation results in the linear regime are in good agreement with the growth rate results obtained by the kinetic theory.« less

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.

On the threshold conditions for electron beam damage of asbestos amosite fibers in the transmission electron microscope (TEM).

PubMed

Martin, Joannie; Beauparlant, Martin; Sauvé, Sébastien; L'Espérance, Gilles

2016-12-01

Asbestos amosite fibers were investigated to evaluate the damage caused by a transmission electron microscope (TEM) electron beam. Since elemental x-ray intensity ratios obtained by energy dispersive x-ray spectroscopy (EDS) are commonly used for asbestos identification, the impact of beam damage on these ratios was evaluated. It was determined that the magnesium/silicon ratio best represented the damage caused to the fiber. Various tests showed that most fibers have a current density threshold above which the chemical composition of the fiber is modified. The value of this threshold current density varied depending on the fiber, regardless of fiber diameter, and in some cases could not be determined. The existence of a threshold electron dose was also demonstrated. This value was dependent on the current density used and can be increased by providing a recovery period between exposures to the electron beam. This study also established that the electron beam current is directly related to the damage rate above a current density of 165 A/cm 2 . The large number of different results obtained suggest, that in order to ensure that the amosite fibers are not damaged, analysis should be conducted below a current density of 100 A/cm 2 .

Quantum corrections to conductivity in graphene with vacancies

NASA Astrophysics Data System (ADS)

Araujo, E. N. D.; Brant, J. C.; Archanjo, B. S.; Medeiros-Ribeiro, G.; Alves, E. S.

2018-06-01

In this work, different regions of a graphene device were exposed to a 30 keV helium ion beam creating a series of alternating strips of vacancy-type defects and pristine graphene. From magnetoconductance measurements as function of temperature, density of carriers and density of strips we show that the electron-electron interaction is important to explain the logarithmic quantum corrections to the Drude conductivity in graphene with vacancies. It is known that vacancies in graphene behave as local magnetic moments that interact with the conduction electrons and leads to a logarithmic correction to the conductance through the Kondo effect. However, our work shows that it is necessary to account for the non-homogeneity of the sample to avoid misinterpretations about the Kondo physics due the difficulties in separating the electron-electron interaction from the Kondo effect.

New Advancements in the Study of the Uniform Electron Gas with Full Configuration Interaction Quantum Monte Carlo

NASA Astrophysics Data System (ADS)

Ruggeri, Michele; Luo, Hongjun; Alavi, Ali

Full Configuration Interaction Quantum Monte Carlo (FCIQMC) is able to give remarkably accurate results in the study of atoms and molecules. The study of the uniform electron gas (UEG) on the other hand has proven to be much harder, particularly in the low density regime. The source of this difficulty comes from the strong interparticle correlations that arise at low density, and essentially forbid the study of the electron gas in proximity of Wigner crystallization. We extend a previous study on the three dimensional electron gas computing the energy of a fully polarized gas for N=27 electrons at high and medium density (rS = 0 . 5 to 5 . 0). We show that even when dealing with a polarized UEG the computational cost of the study of systems with rS > 5 . 0 is prohibitive; in order to deal with correlations and to extend the density range that to be studied we introduce a basis of localized states and an effective transcorrelated Hamiltonian.

An x-ray backlit Talbot-Lau deflectometer for high-energy-density electron density diagnostics

DOE PAGES

Valdivia, M. P.; Stutman, D.; Stoeckl, C.; ...

2016-02-10

X-ray phase-contrast techniques can measure electron density gradients in high-energy-density plasmas through refraction induced phase shifts. An 8 keV Talbot-Lau interferometer consisting of free standing ultrathin gratings was deployed at an ultra-short, high-intensity laser system using K-shell emission from a 1-30 J, 8 ps laser pulse focused on thin Cu foil targets. Grating survival was demonstrated for 30 J, 8 ps laser pulses. The first x-ray deflectometry images obtained under laser backlighting showed up to 25% image contrast and thus enabled detection of electron areal density gradients with a maximum value of 8.1 ± 0.5 × 10 23 cm ₋3more » in a low-Z millimeter sized sample. An electron density profile was obtained from refraction measurements with an error of <8%. We found the 50 ± 15 μm spatial resolution achieved across the full field of view was limited by the x-ray source-size, similar to conventional radiography.« less

Probing plasma wakefields using electron bunches generated from a laser wakefield accelerator

NASA Astrophysics Data System (ADS)

Zhang, C. J.; Wan, Y.; Guo, B.; Hua, J. F.; Pai, C.-H.; Li, F.; Zhang, J.; Ma, Y.; Wu, Y. P.; Xu, X. L.; Mori, W. B.; Chu, H.-H.; Wang, J.; Lu, W.; Joshi, C.

2018-04-01

We show experimental results of probing the electric field structure of plasma wakes by using femtosecond relativistic electron bunches generated from a laser wakefield accelerator. Snapshots of laser-driven linear wakes in plasmas with different densities and density gradients are captured. The spatiotemporal evolution of the wake in a plasma density up-ramp is recorded. Two parallel wakes driven by a laser with a main spot and sidelobes are identified in the experiment and reproduced in simulations. The capability of this new method for capturing the electron- and positron-driven wakes is also shown via 3D particle-in-cell simulations.

Spontaneous symmetry breaking in quasi one dimension

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

Satpathi, Urbashi, E-mail: urbashi@bose.res.in; Deo, P. Singha

2015-06-24

Electronic charge and spin separation leading to charge density wave and spin density wave is well established in one dimension in the presence and absence of Coulomb interaction. We start from quasi one dimension and show the possibility of such a transition in quasi one dimension as well as in two dimensions by going to a regime where it can be shown for electrons that just interact via Fermi statistics. Such density waves arise due to internal symmetry breaking in a many fermion quantum system. We can extend this result to very wide rings with infinitely many electrons including Coulombmore » interaction.« less

Comparative study on extinction process of gas-blasted air and CO2 arc discharge using two-dimensional electron density imaging sensor

NASA Astrophysics Data System (ADS)

Inada, Yuki; Kumada, Akiko; Ikeda, Hisatoshi; Hidaka, Kunihiko; Nakano, Tomoyuki; Murai, Kosuke; Tanaka, Yasunori; Shinkai, Takeshi

2017-05-01

Shack-Hartmann type laser wavefront sensors were applied to gas-blasted arc discharges under current-zero phases, generated in a 50 mm-long interelectrode gap confined by a gas flow nozzle, in order to conduct a systematic comparison of electron density decaying processes for two kinds of arc-quenching gas media: air and \\text{C}{{\\text{O}}2} . The experimental results for the air and \\text{C}{{\\text{O}}2} arc plasmas showed that the electron densities and arc diameters became thinner toward the nozzle-throat inlet due to a stronger convection loss in the arc radial direction. In addition, \\text{C}{{\\text{O}}2} had a shorter electron density decaying time constant than air, which could be caused by convection loss and turbulent flow of \\text{C}{{\\text{O}}2} stronger than air.

Enhanced electron-phonon coupling near the lattice instability of superconducting NbC1-xNx from density-functional calculations

NASA Astrophysics Data System (ADS)

Blackburn, Simon; Côté, Michel; Louie, Steven G.; Cohen, Marvin L.

2011-09-01

Using density-functional theory within the local-density approximation, we study the electron-phonon coupling in NbC1-xNx and NbN crystals in the rocksalt structure. The Fermi surface of these systems exhibits important nesting. The associated Kohn anomaly greatly increases the electron-phonon coupling and induces a structural instability when the electronic density of states reaches a critical value. Our results reproduce the observed rise in Tc from 11.2 to 17.3 K as the nitrogen doping is increased in NbC1-xNx. To further understand the contribution of the structural instability to the rise of the superconducting temperature, we develop a model for the Eliashberg spectral function in which the effect of the unstable phonons is set apart. We show that this model together with the McMillan formula can reproduce the increase of Tc near the structural phase transition.

4D computerized ionospheric tomography by using GPS measurements and IRI-Plas model

NASA Astrophysics Data System (ADS)

Tuna, Hakan; Arikan, Feza; Arikan, Orhan

2016-07-01

Ionospheric imaging is an important subject in ionospheric studies. GPS based TEC measurements provide very accurate information about the electron density values in the ionosphere. However, since the measurements are generally very sparse and non-uniformly distributed, computation of 3D electron density estimation from measurements alone is an ill-defined problem. Model based 3D electron density estimations provide physically feasible distributions. However, they are not generally compliant with the TEC measurements obtained from GPS receivers. In this study, GPS based TEC measurements and an ionosphere model known as International Reference Ionosphere Extended to Plasmasphere (IRI-Plas) are employed together in order to obtain a physically accurate 3D electron density distribution which is compliant with the real measurements obtained from a GPS satellite - receiver network. Ionospheric parameters input to the IRI-Plas model are perturbed in the region of interest by using parametric perturbation models such that the synthetic TEC measurements calculated from the resultant 3D electron density distribution fit to the real TEC measurements. The problem is considered as an optimization problem where the optimization parameters are the parameters of the parametric perturbation models. Proposed technique is applied over Turkey, on both calm and storm days of the ionosphere. Results show that the proposed technique produces 3D electron density distributions which are compliant with IRI-Plas model, GPS TEC measurements and ionosonde measurements. The effect of the GPS receiver station number on the performance of the proposed technique is investigated. Results showed that 7 GPS receiver stations in a region as large as Turkey is sufficient for both calm and storm days of the ionosphere. Since the ionization levels in the ionosphere are highly correlated in time, the proposed technique is extended to the time domain by applying Kalman based tracking and smoothing approaches onto the obtained results. Combining Kalman methods with the proposed 3D CIT technique creates a robust 4D ionospheric electron density estimation model, and has the advantage of decreasing the computational cost of the proposed method. Results applied on both calm and storm days of the ionosphere show that, new technique produces more robust solutions especially when the number of GPS receiver stations in the region is small. This study is supported by TUBITAK 114E541, 115E915 and Joint TUBITAK 114E092 and AS CR 14/001 projects.

Dense simple plasmas as high-temperature liquid simple metals

NASA Technical Reports Server (NTRS)

Perrot, F.

1990-01-01

The thermodynamic properties of dense plasmas considered as high-temperature liquid metals are studied. An attempt is made to show that the neutral pseudoatom picture of liquid simple metals may be extended for describing plasmas in ranges of densities and temperatures where their electronic structure remains 'simple'. The primary features of the model when applied to plasmas include the temperature-dependent self-consistent calculation of the electron charge density and the determination of a density and temperature-dependent ionization state.

Optical and electronic properties of sub-surface conducting layers in diamond created by MeV B-implantation at elevated temperatures

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

Willems van Beveren, L. H., E-mail: laurensw@unimelb.edu.au; Bowers, H.; Ganesan, K.

2016-06-14

Boron implantation with in-situ dynamic annealing is used to produce highly conductive sub-surface layers in type IIa (100) diamond plates for the search of a superconducting phase transition. Here, we demonstrate that high-fluence MeV ion-implantation, at elevated temperatures avoids graphitization and can be used to achieve doping densities of 6 at. %. In order to quantify the diamond crystal damage associated with implantation Raman spectroscopy was performed, demonstrating high temperature annealing recovers the lattice. Additionally, low-temperature electronic transport measurements show evidence of charge carrier densities close to the metal-insulator-transition. After electronic characterization, secondary ion mass spectrometry was performed to mapmore » out the ion profile of the implanted plates. The analysis shows close agreement with the simulated ion-profile assuming scaling factors that take into account an average change in diamond density due to device fabrication. Finally, the data show that boron diffusion is negligible during the high temperature annealing process.« less

The dependence of graphene Raman D-band on carrier density.

PubMed

Liu, Junku; Li, Qunqing; Zou, Yuan; Qian, Qingkai; Jin, Yuanhao; Li, Guanhong; Jiang, Kaili; Fan, Shoushan

2013-01-01

Raman spectroscopy has been an integral part of graphene research and can provide information about graphene structure, electronic characteristics, and electron-phonon interactions. In this study, the characteristics of the graphene Raman D-band, which vary with carrier density, are studied in detail, including the frequency, full width half-maximum, and intensity. We find the Raman D-band frequency increases for hole doping and decreases for electron doping. The Raman D-band intensity increases when the Fermi level approaches half of the excitation energy and is higher in the case of electron doping than that of hole doping. These variations can be explained by electron-phonon interaction theory and quantum interference between different Raman pathways in graphene. The intensity ratio of Raman D- and G-band, which is important for defects characterization in graphene, shows a strong dependence on carrier density.

Rarefaction waves, solitons, and holes in a pure electron plasma

NASA Astrophysics Data System (ADS)

Moody, J. D.; Driscoll, C. F.

1995-12-01

The propagation of holes, solitons, and rarefaction waves along the axis of a magnetized pure electron plasma column is described. The time dependence of the radially averaged density perturbation produced by the nonlinear waves is measured at several locations along the plasma column for a wide range of plasma parameters. The rarefaction waves are studied by measuring the free expansion of the plasma into a vacuum. A new hydrodynamic theory is described that quantitatively predicts the free expansion measurements. The rarefaction is initially characterized by a self-similar plasma flow, resulting in a perturbed density and velocity without a characteristic length scale. The electron solitons show a small increase in propagation speed with increasing amplitude and exhibit electron bursts. The holes show a decrease in propagation speed with increasing amplitude. Collisions between holes and solitons show that these objects pass through each other undisturbed, except for a small offset.

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.

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

Quasi 2D Ultrahigh Carrier Density in a Complex Oxide Broken Gap Heterojunction

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

Xu, Peng; Droubay, Timothy C.; Jeong, Jong S.

2016-01-21

Two-dimensional (2D) ultra-high carrier densities at complex oxide interfaces are of considerable current research interest for novel plasmonic and high charge-gain devices. However, the highest 2D electron density obtained in oxide heterostructures is thus far limited to 3×1014 cm-2 (½ electron/unit cell/interface) at GdTiO3/SrTiO3 interfaces, and is typically an order of magnitude lower at LaAlO3/SrTiO3 interfaces. Here we show that carrier densities much higher than 3×1014 cm-2 can be achieved via band engineering. Transport measurements for 3 nm SrTiO3/t u.c. NdTiO3/3 nm SrTiO3/LSAT (001) show that charge transfer significantly in excess of the value expected from the polar discontinuity modelmore » occurs for higher t values. The carrier density remains unchanged, and equivalent to ½ electron/unit cell/interface for t < 6 unit cells. However, above a critical NdTiO3 thickness of 6 u.c., electrons from the valence band of NdTiO3 spill over into the SrTiO3 conduction band as a natural consequence of the band alignment. An atomistic model consistent with first-principle calculations and experimental results is proposed for the charge transfer mechanisms. These results may provide an exceptional route to the realization of the room-temperature oxide electronics.« less

Structural phase transition and 5f-electrons localization of PuSe explored by ab initio calculations

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

Cui Shouxin, E-mail: shouxincui@yahoo.co; Feng Wenxia; Hu Haiquan

2010-04-15

An investigation into the structural phase transformation, electronic and optical properties of PuSe under high pressure was conducted by using the full potential linearized augmented plane wave plus local orbitals (FP-LAPW+lo) method, in the presence and in the absence of spin-orbit coupling (SOC). Our results demonstrate that there exists a structural phase transition from rocksalt (B 1) structure to CsCl-type (B 2) structure at the transition pressure of 36.3 GPa (without SOC) and 51.3 GPa (with SOC). The electronic density of states (DOS) for PuSe show that the f-electrons of Pu are more localized and concentrated in a narrow peakmore » near the Fermi level, which is consistent with the experimental studies. The band structure shows that B 1-PuSe is metallic. A pseudogap appears around the Fermi level of the total density of states of B 1 phase PuSe, which may contribute to its stability. The calculated reflectivity R(omega) shows agreement with the available experimental results. Furthermore, the absorption spectrum, refractive index, extinction coefficient, energy-loss spectrum and dielectric function were calculated. The origin of the spectral peaks was interpreted based on the electronic structures. - Abstract: Graphical Abstract Legend (TOC Figure): 5f-electrons are more localized by the analysis of the density of states (SOC). The origin spectra peaks was interpreted based on electronic structures.« less

An observational study of the nightside ionospheres of Mars and Venus with radio occultation methods

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

Zhang, M.H.G.; Luhmann, J.G.; Kliore, A.J.

1990-10-01

An analysis of Mars and Venus nightside electron density profiles obtained with radio occultation methods shows how the nightside ionospheres of both planets vary with solar zenith angle. From previous studies it is known that the dayside peak electron densities at Mars and Venus show a basic similarity in that they both exhibit Chapman layer-like behavior. In contrast, the peak altitudes at mars behave like an ideal Chapman layer on the dayside, whereas the altitude of the peak at Venus is fairly constant up to the terminator. The effect of major dust storms can also be seen in the peakmore » altitudes at Mars. All Venus nightside electron density profiles show a distinct main peak for both solar minimum and maximum, whereas many profiles from the nightside of Mars do not show any peak at all. This suggests that the electron density in the Mars nightside ionosphere is frequently too low to be detected by radio occultation. On the Pioneer Venus orbiter, disappearing ionospheres were observed near solar maximum in the in-situ data when the solar wind dynamic pressure was exceptionally high. This condition occurs because the high solar wind dynamic pressure decreases the altitude of the ionopause near the terminator below {approximately}250 km, thus reducing the normal nightward transport of dayside ionospheric plasma. On the basis of the Venus observations, one might predict that if a positive correlation of nightside peak density with dynamic pressure was found, it could mean that transport from the dayside is the only significant source for the nightside ionosphere of Mars. The lack of a correlation would imply that the precipitation source at Mars is quite variable.« less

Topside ionosphere of Mars: Variability, transient layers, and the role of crustal magnetic fields

NASA Astrophysics Data System (ADS)

Gopika, P. G.; Venkateswara Rao, N.

2018-04-01

The topside ionosphere of Mars is known to show variability and transient topside layers. In this study, we analyzed the electron density profiles measured by the radio occultation technique aboard the Mars Global Surveyor spacecraft to study the topside ionosphere of Mars. The electron density profiles that we used in the present study span between 1998 and 2005. All the measurements are done from the northern high latitudes, except 220 profiles which were measured in the southern hemisphere, where strong crustal magnetic fields are present. We binned the observations into six measurement periods: 1998, 1999-north, 1999-south, 2000-2001, 2002-2003, and 2004-2005. We found that the topside ionosphere in the southern high latitudes is more variable than that from the northern hemisphere. This feature is clearly seen with fluctuations of wavelengths less than 20 km. Some of the electron density profiles show a transient topside layer with a local maximum in electron density between 160 km and 210 km. The topside layer is more prone to occur in the southern hemispheric crustal magnetic field regions than in the other regions. In addition, the peak density of the topside layer is greater in regions of strong crustal magnetic fields than in other regions. The variability of the topside ionosphere and the peak density of the topside layer, however, do not show one-to-one correlation with the strength of the crustal magnetic fields and magnetic field inclination. The results of the present study are discussed in the light of current understanding on the topside ionosphere, transient topside layers, and the role of crustal magnetic fields on plasma motions.

Orbital disproportionation of electronic density is a universal feature of alkali-doped fullerides

PubMed Central

Iwahara, Naoya; Chibotaru, Liviu F.

2016-01-01

Alkali-doped fullerides show a wide range of electronic phases in function of alkali atoms and the degree of doping. Although the presence of strong electron correlations is well established, recent investigations also give evidence for dynamical Jahn–Teller instability in the insulating and the metallic trivalent fullerides. In this work, to reveal the interplay of these interactions in fullerides with even electrons, we address the electronic phase of tetravalent fulleride with accurate many-body calculations within a realistic electronic model including all basic interactions extracted from first principles. We find that the Jahn–Teller instability is always realized in these materials too. In sharp contrast to the correlated metals, tetravalent system displays uncorrelated band-insulating state despite similar interactions present in both fullerides. Our results show that the Jahn–Teller instability and the accompanying orbital disproportionation of electronic density in the degenerate lowest unoccupied molecular orbital band is a universal feature of fullerides. PMID:27713426

Electronic and optical properties of nanocrystalline WO3 thin films studied by optical spectroscopy and density functional calculations

NASA Astrophysics Data System (ADS)

Johansson, Malin B.; Baldissera, Gustavo; Valyukh, Iryna; Persson, Clas; Arwin, Hans; Niklasson, Gunnar A.; Österlund, Lars

2013-05-01

The optical and electronic properties of nanocrystalline WO3 thin films prepared by reactive dc magnetron sputtering at different total pressures (Ptot) were studied by optical spectroscopy and density functional theory (DFT) calculations. Monoclinic films prepared at low Ptot show absorption in the near infrared due to polarons, which is attributed to a strained film structure. Analysis of the optical data yields band-gap energies Eg ≈ 3.1 eV, which increase with increasing Ptot by 0.1 eV, and correlate with the structural modifications of the films. The electronic structures of triclinic δ-WO3, and monoclinic γ- and ε-WO3 were calculated using the Green function with screened Coulomb interaction (GW approach), and the local density approximation. The δ-WO3 and γ-WO3 phases are found to have very similar electronic properties, with weak dispersion of the valence and conduction bands, consistent with a direct band-gap. Analysis of the joint density of states shows that the optical absorption around the band edge is composed of contributions from forbidden transitions (>3 eV) and allowed transitions (>3.8 eV). The calculations show that Eg in ε-WO3 is higher than in the δ-WO3 and γ-WO3 phases, which provides an explanation for the Ptot dependence of the optical data.

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).

Electronic structure and optical property of boron doped semiconducting graphene nanoribbons

NASA Astrophysics Data System (ADS)

Chen, Aqing; Shao, Qingyi; Wang, Li; Deng, Feng

2011-08-01

We present a system study on the electronic structure and optical property of boron doped semiconducting graphene nanoribbons using the density functional theory. Energy band structure, density of states, deformation density, Mulliken popular and optical spectra are considered to show the special electronic structure of boron doped semiconducting graphene nanoribbons. The C-B bond form is discussed in detail. From our analysis it is concluded that the Fermi energy of boron doped semiconducting graphene nanoribbons gets lower than that of intrinsic semiconducting graphene nanoribbons. Our results also show that the boron doped semiconducting graphene nanoribbons behave as p-type semiconducting and that the absorption coefficient of boron doped armchair graphene nanoribbons is generally enhanced between 2.0 eV and 3.3 eV. Therefore, our results have a great significance in developing nano-material for fabricating the nano-photovoltaic devices.

Basis convergence of range-separated density-functional theory

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

Franck, Odile, E-mail: odile.franck@etu.upmc.fr; Mussard, Bastien, E-mail: bastien.mussard@upmc.fr; CNRS, UMR 7616, Laboratoire de Chimie Théorique, F-75005 Paris

2015-02-21

Range-separated density-functional theory (DFT) is an alternative approach to Kohn-Sham density-functional theory. The strategy of range-separated density-functional theory consists in separating the Coulomb electron-electron interaction into long-range and short-range components and treating the long-range part by an explicit many-body wave-function method and the short-range part by a density-functional approximation. Among the advantages of using many-body methods for the long-range part of the electron-electron interaction is that they are much less sensitive to the one-electron atomic basis compared to the case of the standard Coulomb interaction. Here, we provide a detailed study of the basis convergence of range-separated density-functional theory. Wemore » study the convergence of the partial-wave expansion of the long-range wave function near the electron-electron coalescence. We show that the rate of convergence is exponential with respect to the maximal angular momentum L for the long-range wave function, whereas it is polynomial for the case of the Coulomb interaction. We also study the convergence of the long-range second-order Møller-Plesset correlation energy of four systems (He, Ne, N{sub 2}, and H{sub 2}O) with cardinal number X of the Dunning basis sets cc − p(C)V XZ and find that the error in the correlation energy is best fitted by an exponential in X. This leads us to propose a three-point complete-basis-set extrapolation scheme for range-separated density-functional theory based on an exponential formula.« less

The correlated blanching of synaptic bodies and reduction in afferent firing rates caused by transmitter-depleting agents in the frog semicircular canal

NASA Technical Reports Server (NTRS)

Guth, P.; Norris, C.; Fermin, C. D.; Pantoja, M.

1993-01-01

Synaptic bodies (SBs) associated with rings of synaptic vesicles and well-defined, pre- and post-synaptic membrane structures are indicators of maturity in most hair cell-afferent nerve junctions. The role of the SBs remains elusive despite several experiments showing that they may be involved in storage of neurotransmitter. Our results demonstrate that SBs of the adult posterior semicircular canal (SCC) cristae hair cells become less electron dense following incubation of the SCC with the transmitter-depleting drug tetrabenazine (TBZ). Objective quantification and comparison of the densities of the SBs in untreated and TBZ-treated frog SCC demonstrated that TBZ significantly decreased the electron density of SBs. This reduction in electron density was accompanied by a reduction in firing rates of afferent fibers innervating the posterior SCC. A second transmitter-depleting drug, guanethidine, previously shown to reduce the electron density of hair cell SBs, also reduced the firing rates of afferent fibers innervating the posterior SCC. In contrast, the electron density of dense granules (DG), similar in size and shape to synaptic bodies (SB) in hair cells, did not change after incubation in TBZ, thus indicating that granules and SBs are not similar in regard to their electron density. The role of SBs in synaptic transmission and the transmitter, if any, stored in the SBs remain unknown. Nonetheless, the association of the lessening of electron density with a reduction in afferent firing rate provides impetus for the further investigation of the SB's role in neurotransmission.

Symmetry properties of the electron density and following from it limits on the KS-DFT applications

NASA Astrophysics Data System (ADS)

Kaplan, Ilya G.

2018-03-01

At present, the Density Functional Theory (DFT) approach elaborated by Kohn with co-authors more than 50 years ago became the most widely used method for study molecules and solids. Using modern computation facilities, it can be applied to systems with million atoms. In the atmosphere of such great popularity, it is particularly important to know the limits of the applicability of DFT methods. In this report, I will discuss two cases when the conventional DFT approaches, using only electron density ρ and its gradients, cannot be applied (I will not consider the Ψ-versions of DFT). The first case is quite evident. In the degenerated states, the electron density may not be defined, since electronic and nuclear motions cannot be separated, the vibronic interaction mixed them. The second case is related to the spin of the state. As it was rigorously proved by group theoretical methods at the theorem level, the electron density does not depend on the total spin S of the arbitrary N-electron state. It means that the Kohn-Sham equations have the same form for states with different S. The critical survey of elaborated DFT procedures, taking into account spin, shows that they modified only exchange functionals, the correlation functionals do not correspond to the spin of the state. The point is that the conception of spin cannot be defined in the framework of the electron density formalism, which corresponds to the one-particle reduced density matrix. This is the main reason of the problems arising in the study by DFT of magnetic properties of the transition metals. The possible way of resolving these problems can be found in the two-particle reduced density matrix formulation of DFT.

Dynamics of electron injection and acceleration driven by laser wakefield in tailored density profiles

DOE PAGES

Lee, Patrick; Maynard, G.; Audet, T. L.; ...

2016-11-16

The dynamics of electron acceleration driven by laser wakefield is studied in detail using the particle-in-cell code WARP with the objective to generate high-quality electron bunches with narrow energy spread and small emittance, relevant for the electron injector of a multistage accelerator. Simulation results, using experimentally achievable parameters, show that electron bunches with an energy spread of ~11% can be obtained by using an ionization-induced injection mechanism in a mm-scale length plasma. By controlling the focusing of a moderate laser power and tailoring the longitudinal plasma density profile, the electron injection beginning and end positions can be adjusted, while themore » electron energy can be finely tuned in the last acceleration section.« less

A Statistical Study of Eiscat Electron and Ion Temperature Measurements In The E-region

NASA Astrophysics Data System (ADS)

Hussey, G.; Haldoupis, C.; Schlegel, K.; Bösinger, T.

Motivated by the large EISCAT data base, which covers over 15 years of common programme operation, and previous statistical work with EISCAT data (e.g., C. Hal- doupis, K. Schlegel, and G. Hussey, Auroral E-region electron density gradients mea- sured with EISCAT, Ann. Geopshysicae, 18, 1172-1181, 2000), a detailed statistical analysis of electron and ion EISCAT temperature measurements has been undertaken. This study was specifically concerned with the statistical dependence of heating events with other ambient parameters such as the electric field and electron density. The re- sults showed previously reported dependences such as the electron temperature being directly correlated with the ambient electric field and inversely related to the electron density. However, these correlations were found to be also dependent upon altitude. There was also evidence of the so called "Schlegel effect" (K. Schlegel, Reduced effective recombination coefficient in the disturbed polar E-region, J. Atmos. Terr. Phys., 44, 183-185, 1982); that is, the heated electron gas leads to increases in elec- tron density through a reduction in the recombination rate. This paper will present the statistical heating results and attempt to offer physical explanations and interpretations of the findings.

Wireless sensor node for surface seawater density measurements.

PubMed

Baronti, Federico; Fantechi, Gabriele; Roncella, Roberto; Saletti, Roberto

2012-01-01

An electronic meter to measure surface seawater density is presented. It is based on the measurement of the difference in displacements of a surface level probe and a weighted float, which according to Archimedes' law depends on the density of the water. The displacements are simultaneously measured using a high-accuracy magnetostrictive sensor, to which a custom electronic board provides a wireless connection and power supply so that it can become part of a wireless sensor network. The electronics are designed so that different kinds of wireless networks can be used, by simply changing the wireless module and the relevant firmware of the microcontroller. Lastly, laboratory and at-sea tests are presented and discussed in order to highlight the functionality and the performance of a prototype of the wireless density meter node in a Bluetooth radio network. The experimental results show a good agreement of the values of the calculated density compared to reference hydrometer readings.

Wireless Sensor Node for Surface Seawater Density Measurements

PubMed Central

Baronti, Federico; Fantechi, Gabriele; Roncella, Roberto; Saletti, Roberto

2012-01-01

An electronic meter to measure surface seawater density is presented. It is based on the measurement of the difference in displacements of a surface level probe and a weighted float, which according to Archimedes’ law depends on the density of the water. The displacements are simultaneously measured using a high-accuracy magnetostrictive sensor, to which a custom electronic board provides a wireless connection and power supply so that it can become part of a wireless sensor network. The electronics are designed so that different kinds of wireless networks can be used, by simply changing the wireless module and the relevant firmware of the microcontroller. Lastly, laboratory and at-sea tests are presented and discussed in order to highlight the functionality and the performance of a prototype of the wireless density meter node in a Bluetooth radio network. The experimental results show a good agreement of the values of the calculated density compared to reference hydrometer readings. PMID:22736986

Role of turbulence regime on determining the local density gradient

DOE PAGES

Wang, X.; Mordijck, Saskia; Doyle, E. J.; ...

2017-11-16

In this study we show that the local density gradient in the plasma core depends on the calculated mode-frequency of the most unstable linear mode and reaches a maximum when this frequency is close to zero. Previous theoretical and experimental work on AUG has shown that the ratio of electron to ion temperature, and as such the frequency of the dominant linear gyrokinetic mode, affects the local density gradient close to ρ = 0.3 [1, 2]. On DIII-D we find that by adding Electron Cyclotron Heating (ECH), we modify the dominant unstable linear gyro kinetic mode from an Ion Temperaturemore » Gradient (ITG) mode to a Trapped Electron Mode (TEM), which means that the frequency of the dominant mode changes sign (from the ion to the electron direction). Local density peaking around mid-radius increases by 50% right around the cross-over between the ITG and TEM regimes. By comparing how the particle flux changes, through the derivative of the electron density, n e, with respect to time, ∂n e/∂t, we find that the particle flux also exhibits the same trend versus mode frequency. As a result, we find that the changes in local particle transport are inversely proportional to the changes in electron density, indicating that the changes are driven by a change in thermo-diffusive pinch.« less

Dynamical simulation of electron transfer processes in self-assembled monolayers at metal surfaces using a density matrix approach.

PubMed

Prucker, V; Bockstedte, M; Thoss, M; Coto, P B

2018-03-28

A single-particle density matrix approach is introduced to simulate the dynamics of heterogeneous electron transfer (ET) processes at interfaces. The characterization of the systems is based on a model Hamiltonian parametrized by electronic structure calculations and a partitioning method. The method is applied to investigate ET in a series of nitrile-substituted (poly)(p-phenylene)thiolate self-assembled monolayers adsorbed at the Au(111) surface. The results show a significant dependence of the ET on the orbital symmetry of the donor state and on the molecular and electronic structure of the spacer.

Towards a formal definition of static and dynamic electronic correlations.

PubMed

Benavides-Riveros, Carlos L; Lathiotakis, Nektarios N; Marques, Miguel A L

2017-05-24

Some of the most spectacular failures of density-functional and Hartree-Fock theories are related to an incorrect description of the so-called static electron correlation. Motivated by recent progress in the N-representability problem of the one-body density matrix for pure states, we propose a method to quantify the static contribution to the electronic correlation. By studying several molecular systems we show that our proposal correlates well with our intuition of static and dynamic electron correlation. Our results bring out the paramount importance of the occupancy of the highest occupied natural spin-orbital in such quantification.

Proposed imaging of the ultrafast electronic motion in samples using x-ray phase contrast.

PubMed

Dixit, Gopal; Slowik, Jan Malte; Santra, Robin

2013-03-29

Tracing the motion of electrons has enormous relevance to understanding ubiquitous phenomena in ultrafast science, such as the dynamical evolution of the electron density during complex chemical and biological processes. Scattering of ultrashort x-ray pulses from an electronic wave packet would appear to be the most obvious approach to image the electronic motion in real time and real space with the notion that such scattering patterns, in the far-field regime, encode the instantaneous electron density of the wave packet. However, recent results by Dixit et al. [Proc. Natl. Acad. Sci. U.S.A. 109, 11636 (2012)] have put this notion into question and have shown that the scattering in the far-field regime probes spatiotemporal density-density correlations. Here, we propose a possible way to image the instantaneous electron density of the wave packet via ultrafast x-ray phase contrast imaging. Moreover, we show that inelastic scattering processes, which plague ultrafast scattering in the far-field regime, do not contribute in ultrafast x-ray phase contrast imaging as a consequence of an interference effect. We illustrate our general findings by means of a wave packet that lies in the time and energy range of the dynamics of valence electrons in complex molecular and biological systems. This present work offers a potential to image not only instantaneous snapshots of nonstationary electron dynamics, but also the laplacian of these snapshots which provide information about the complex bonding and topology of the charge distributions in the systems.

Proposed Imaging of the Ultrafast Electronic Motion in Samples using X-Ray Phase Contrast

NASA Astrophysics Data System (ADS)

Dixit, Gopal; Slowik, Jan Malte; Santra, Robin

2013-03-01

Tracing the motion of electrons has enormous relevance to understanding ubiquitous phenomena in ultrafast science, such as the dynamical evolution of the electron density during complex chemical and biological processes. Scattering of ultrashort x-ray pulses from an electronic wave packet would appear to be the most obvious approach to image the electronic motion in real time and real space with the notion that such scattering patterns, in the far-field regime, encode the instantaneous electron density of the wave packet. However, recent results by Dixit et al. [Proc. Natl. Acad. Sci. U.S.A. 109, 11 636 (2012)] have put this notion into question and have shown that the scattering in the far-field regime probes spatiotemporal density-density correlations. Here, we propose a possible way to image the instantaneous electron density of the wave packet via ultrafast x-ray phase contrast imaging. Moreover, we show that inelastic scattering processes, which plague ultrafast scattering in the far-field regime, do not contribute in ultrafast x-ray phase contrast imaging as a consequence of an interference effect. We illustrate our general findings by means of a wave packet that lies in the time and energy range of the dynamics of valence electrons in complex molecular and biological systems. This present work offers a potential to image not only instantaneous snapshots of nonstationary electron dynamics, but also the Laplacian of these snapshots which provide information about the complex bonding and topology of the charge distributions in the systems.

Plasma distributions in meteor head echoes and implications for radar cross section interpretation

NASA Astrophysics Data System (ADS)

Marshall, Robert A.; Brown, Peter; Close, Sigrid

2017-09-01

The derivation of meteoroid masses from radar measurements requires conversion of the measured radar cross section (RCS) to meteoroid mass. Typically, this conversion passes first through an estimate of the meteor plasma density derived from the RCS. However, the conversion from RCS to meteor plasma density requires assumptions on the radial electron density distribution. We use simultaneous triple-frequency measurements of the RCS for 63 large meteor head echoes to derive estimates of the meteor plasma size and density using five different possible radial electron density distributions. By fitting these distributions to the observed meteor RCS values and estimating the goodness-of-fit, we determine that the best fit to the data is a 1 /r2 plasma distribution, i.e. the electron density decays as 1 /r2 from the center of the meteor plasma. Next, we use the derived plasma distributions to estimate the electron line density q for each meteor using each of the five distributions. We show that depending on the choice of distribution, the line density can vary by a factor of three or more. We thus argue that a best estimate for the radial plasma distribution in a meteor head echo is necessary in order to have any confidence in derived meteoroid masses.

Nonlocal and Nonadiabatic Effects in the Charge-Density Response of Solids: A Time-Dependent Density-Functional Approach

NASA Astrophysics Data System (ADS)

Panholzer, Martin; Gatti, Matteo; Reining, Lucia

2018-04-01

The charge-density response of extended materials is usually dominated by the collective oscillation of electrons, the plasmons. Beyond this feature, however, intriguing many-body effects are observed. They cannot be described by one of the most widely used approaches for the calculation of dielectric functions, which is time-dependent density functional theory (TDDFT) in the adiabatic local density approximation (ALDA). Here, we propose an approximation to the TDDFT exchange-correlation kernel which is nonadiabatic and nonlocal. It is extracted from correlated calculations in the homogeneous electron gas, where we have tabulated it for a wide range of wave vectors and frequencies. A simple mean density approximation allows one to use it in inhomogeneous materials where the density varies on a scale of 1.6 rs or faster. This kernel contains effects that are completely absent in the ALDA; in particular, it correctly describes the double plasmon in the dynamic structure factor of sodium, and it shows the characteristic low-energy peak that appears in systems with low electronic density. It also leads to an overall quantitative improvement of spectra.

Nonlocal and Nonadiabatic Effects in the Charge-Density Response of Solids: A Time-Dependent Density-Functional Approach.

PubMed

Panholzer, Martin; Gatti, Matteo; Reining, Lucia

2018-04-20

The charge-density response of extended materials is usually dominated by the collective oscillation of electrons, the plasmons. Beyond this feature, however, intriguing many-body effects are observed. They cannot be described by one of the most widely used approaches for the calculation of dielectric functions, which is time-dependent density functional theory (TDDFT) in the adiabatic local density approximation (ALDA). Here, we propose an approximation to the TDDFT exchange-correlation kernel which is nonadiabatic and nonlocal. It is extracted from correlated calculations in the homogeneous electron gas, where we have tabulated it for a wide range of wave vectors and frequencies. A simple mean density approximation allows one to use it in inhomogeneous materials where the density varies on a scale of 1.6 r_{s} or faster. This kernel contains effects that are completely absent in the ALDA; in particular, it correctly describes the double plasmon in the dynamic structure factor of sodium, and it shows the characteristic low-energy peak that appears in systems with low electronic density. It also leads to an overall quantitative improvement of spectra.

Structural, elastic, electronic and dynamical properties of OsB and ReB: Density functional calculations

NASA Astrophysics Data System (ADS)

Li, Yanling; Zeng, Zhi; Lin, Haiqing

2010-06-01

The structural, elastic, electronic and dynamical properties of ReB and OsB are investigated by first-principles calculations based on density functional theory. It turns out that ReB and OsB are metallic ultra-incompressible solids with small elastic anisotropy and high hardness. The change of c/ a ratio in OsB indicates that there is a structural phase transition at about 31 GPa. Phonon spectra calculations show that both OsB and ReB are stable dynamically and there are abnormal phonon dispersions along special directions in Brillouin zone. OsB and ReB do not show superconductivity due to very weak electron-phonon interactions in them.

Simulation of propagation of the HPM in the low-pressure argon plasma

NASA Astrophysics Data System (ADS)

Zhigang, LI; Zhongcai, YUAN; Jiachun, WANG; Jiaming, SHI

2018-02-01

The propagation of the high-power microwave (HPM) with a frequency of 6 GHz in the low-pressure argon plasma was studied by the method of fluid approximation. The two-dimensional transmission model was built based on the wave equation, the electron drift-diffusion equations and the heavy species transport equations, which were solved by means of COMSOL Multiphysics software. The simulation results showed that the propagation characteristic of the HPM was closely related to the average electron density of the plasma. The attenuation of the transmitted wave increased nonlinearly with the electron density. Specifically, the growth of the attenuation slowed down as the electron density increased uniformly. In addition, the concrete transmission process of the HPM wave in the low-pressure argon plasma was given.

Effect of electron-electron scattering on the conductance of a quantum wire studied with the Boltzman transport equation

NASA Astrophysics Data System (ADS)

Lyo, S. K.; Huang, Danhong

2006-05-01

Electron-electron scattering conserves total momentum and does not dissipate momentum directly in a low-density system where the umklapp process is forbidden. However, it can still affect the conductance through the energy relaxation of the electrons. We show here that this effect can be studied with arbitrary accuracy in a multisublevel one-dimensional (1D) single quantum wire system in the presence of roughness and phonon scattering using a formally exact solution of the Boltzmann transport equation. The intrasubband electron-electron scattering is found to yield no net effect on the transport of electrons in 1D with only one sublevel occupied. For a system with a multilevel occupation, however, we find a significant effect of intersublevel electron-electron scattering on the temperature and density dependence of the resistance at low temperatures.

Electron density and plasma dynamics of a colliding plasma experiment

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

Wiechula, J., E-mail: wiechula@physik.uni-frankfurt.de; Schönlein, A.; Iberler, M.

2016-07-15

We present experimental results of two head-on colliding plasma sheaths accelerated by pulsed-power-driven coaxial plasma accelerators. The measurements have been performed in a small vacuum chamber with a neutral-gas prefill of ArH{sub 2} at gas pressures between 17 Pa and 400 Pa and load voltages between 4 kV and 9 kV. As the plasma sheaths collide, the electron density is significantly increased. The electron density reaches maximum values of ≈8 ⋅ 10{sup 15} cm{sup −3} for a single accelerated plasma and a maximum value of ≈2.6 ⋅ 10{sup 16} cm{sup −3} for the plasma collision. Overall a raise of the plasma density by a factor ofmore » 1.3 to 3.8 has been achieved. A scaling behavior has been derived from the values of the electron density which shows a disproportionately high increase of the electron density of the collisional case for higher applied voltages in comparison to a single accelerated plasma. Sequences of the plasma collision have been taken, using a fast framing camera to study the plasma dynamics. These sequences indicate a maximum collision velocity of 34 km/s.« less

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

St Lishev, Stiliyan; Shivarova, Antonia P.

The study combines experiments on probe diagnostics with laser-photodetachment-technique and Faraday-cup measurements directed towards determination of the position of the extraction device and its influence on the discharge structure. The measurements have been carried out in the second chamber of an inductively-driven tandem plasma source performed as small scale arrangements, with a magnetic filter located just after the transition between the two chambers of the source. Results for the axial profiles of the plasma parameters display the correlation of the ratio n lowbar /n{sub e} of the densities of the negative hydrogen ions and of the electrons and of themore » concentration of the negative ions with the electron density and temperature: The maxima of the (n lowbar /n{sub e})-ratio and of the density of the negative ions obtained are located at the position of maximum of the electron density behind the filter, in the region of the low electron temperature. Results from probe diagnostics and laser photodetachment measurements at a given axial position for different positions of the Faraday cup show the changes in the spatial distribution of the electron density and temperature and the reduction of the (n lowbar /n{sub e})-ratio and of the density of the negative ions caused by the extraction device.« less

The auroral current circuit and field-aligned currents observed by FAST

NASA Astrophysics Data System (ADS)

Elphic, R. C.; Bonnell, J. W.; Strangeway, R. J.; Kepko, L.; Ergun, R. E.; McFadden, J. P.; Carlson, C. W.; Peria, W.; Cattell, C. A.; Klumpar, D.; Shelley, E.; Peterson, W.; Moebius, E.; Kistler, L.; Pfaff, R.

FAST observes signatures of small-scale downward-going current at the edges of the inverted-V regions where the primary (auroral) electrons are found. In the winter pre-midnight auroral zone these downward currents are carried by upward flowing low- and medium-energy (up to several keV) electron beams. FAST instrumentation shows agreement between the current densities inferred from both the electron distributions and gradients in the magnetic field. FAST data taken near apogee (˜4000-km altitude) commonly show downward current magnetic field deflections consistent with the observed upward flux of ˜109 electrons cm-2 s-1, or current densities of several µA m-2. The electron, field-aligned current and electric field signatures indicate the downward currents may be associated with “black aurora” and auroral ionospheric cavities. The field-aligned voltage-current relationship in the downward current region is nonlinear.

Temporal variations of electron density and temperature in Kr/Ne/H2 photoionized plasma induced by nanosecond pulses from extreme ultraviolet source

NASA Astrophysics Data System (ADS)

Saber, I.; Bartnik, A.; Wachulak, P.; Skrzeczanowski, W.; Jarocki, R.; Fiedorowicz, H.

2017-06-01

Spectral investigations of low-temperature photoionized plasmas created in a Kr/Ne/H2 gas mixture were performed. The low-temperature plasmas were generated by gas mixture irradiation using extreme ultraviolet pulses from a laser-plasma source. Emission spectra in the ultraviolet/visible range from the photoionized plasmas contained lines that mainly corresponded to neutral atoms and singly charged ions. Temporal variations in the plasma electron temperature and electron density were studied using different characteristic emission lines at various delay times. Results, based on Kr II lines, showed that the electron temperature decreased from 1.7 to 0.9 eV. The electron densities were estimated using different spectral lines at each delay time. In general, except for the Hβ line, in which the electron density decreased from 3.78 × 1016 cm-3 at 200 ns to 5.77 × 1015 cm-3 at 2000 ns, most of the electron density values measured from the different lines were of the order of 1015 cm-3 and decreased slightly while maintaining the same order when the delay time increased. The time dependences of the measured and simulated intensities of a spectral line of interest were also investigated. The validity of the partial or full local thermodynamic equilibrium (LTE) conditions in plasma was explained based on time-resolved electron density measurements. The partial LTE condition was satisfied for delay times in the 200 ns to 1500 ns range. The results are summarized, and the dominant basic atomic processes in the gas mixture photoionized plasma are discussed.

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.

High-resolution electron microscope observation of voids in amorphous Ge.

NASA Technical Reports Server (NTRS)

Donovan, T. M.; Heinemann, K.

1971-01-01

Electron micrographs have been obtained which clearly show the existence of a void network in amorphous Ge films formed at substrate temperatures of 25 and 150 C, and the absence of a void network in films formed at higher substrate temperatures of 200 and 250 C. These results correlate quite well with density measurements and predictions of void densities by indirect methods.

Two-resonance probe for measuring electron density in low-pressure plasmas

NASA Astrophysics Data System (ADS)

Kim, D. W.; You, S. J.; Kim, S. J.; Kim, J. H.; Oh, W. Y.

2017-04-01

A technique for measuring double-checked electron density using two types of microwave resonance is presented. Simultaneous measurement of the resonances (plasma and quarter-wavelength resonator resonances), which were used for the cutoff probe (CP) and hairpin probe (HP), was achieved by the proposed microwave resonance probe. The developed two-resonance probe (TRP) consists of parallel separated coaxial cables exposing the radiation and detection tips. The structure resembles that of the CP, except the gapped coaxial cables operate not only as a microwave feeder for the CP but also as a U- shaped quarter-wavelength resonator for the HP. By virtue of this structure, the microwave resonances that have typically been used for measuring the electron density for the CP and HP were clearly identified on the microwave transmission spectrum of the TRP. The two types of resonances were measured experimentally under various power and pressure conditions for the plasma. A three-dimensional full-wave simulation model for the TRP is also presented and used to investigate and reproduce the resonances. The electron densities inferred from the resonances were compared and showed good agreement. Quantitative differences between the densities were attributed to the effects of the sheath width and spatial density gradient on the resonances. This accessible technique of using the TRP to obtain double-checked electron densities may be useful for comparative study and provides complementary uses for the CP and HP.

High-resolution Compton scattering study of the electron momentum density in Al

NASA Astrophysics Data System (ADS)

Ohata, T.; Itou, M.; Matsumoto, I.; Sakurai, Y.; Kawata, H.; Shiotani, N.; Kaprzyk, S.; Mijnarends, P. E.; Bansil, A.

2000-12-01

We report high-resolution Compton profiles (CP's) of Al along the three principal symmetry directions at a photon energy of 59.38 keV, together with corresponding highly accurate theoretical profiles obtained within the local-density approximation (LDA) based band-theory framework. A good accord between theory and experiment is found with respect to the overall shapes of the CP's and their first and second derivatives, as well as the anisotropies in the CP's defined as differences between pairs of various CP's. There are, however, discrepancies in that, in comparison to the LDA predictions, the measured profiles are lower at low momenta, show a Fermi cutoff that is broader, and display a tail that is higher at momenta above the Fermi momentum. A number of simple model calculations are carried out in order to gain insight into the nature of the underlying 3D momentum density in Al and the role of the Fermi surface in inducing fine structure in the CP's. The present results when compared with those on Li show clearly that the size of discrepancies between theoretical and experimental CP's is markedly smaller in Al than in Li. This indicates that, with increasing electron density, the conventional picture of the electron gas becomes more representative of the momentum density and that shortcomings of the LDA framework in describing the electron correlation effects become less important.

Progress of recent experimental research on the J-TEXT tokamak

NASA Astrophysics Data System (ADS)

Zhuang, G.; Gentle, K. W.; Chen, Z. Y.; Chen, Z. P.; Yang, Z. J.; Zheng, Wei; Hu, Q. M.; Chen, J.; Rao, B.; Zhong, W. L.; Zhao, K. J.; Gao, L.; Cheng, Z. F.; Zhang, X. Q.; Wang, L.; Jiang, Z. H.; Xu, T.; Zhang, M.; Wang, Z. J.; Ding, Y. H.; Yu, K. X.; Hu, X. W.; Pan, Y.; Huang, H.; the J-TEXT Team

2017-10-01

The progress of experimental research over the last two years on the J-TEXT tokamak is reviewed and reported in this paper, including: investigations of resonant magnetic perturbations (RMPs) on the J-TEXT operation region show that moderate amplitude of applied RMPs either increases the density limit from less than 0.7n G to 0.85n G (n G is the Greenwald density, {{n}\\text{G}}={{I}\\text{p}}/π {{a}2} ) or lowers edge safety factor q a from 2.15 to nearly 2.0; observations of influence of RMPs with a large m/n  =  3/1 dominant component (where m and n are the toroidal and poloidal mode numbers respectively) on electron density indicate electron density first increases (decreases) inside (around/outside) of the 3/1 rational surface, and it is increased globally later together with enhanced edge recycling; investigations of the effect of RMPs on the behavior of runaway electrons/current show that application of RMPs with m/n  =  2/1 dominant component during disruptions can reduce runaway production. Furthermore, its application before the disruption can reduce both the amplitude and the length of runaway current; experimental results in the high-density disruption plasmas confirm that local current shrinkage during a multifaceted asymmetric radiation from the edge can directly terminate the discharge; measurements by a multi-channel Doppler reflectometer show that the quasi-coherent modes in the electron diamagnetic direction occur in the J-TEXT ohmic confinement regime in a large plasma region (r/a ~ 0.3-0.8) with frequency of 30-140 kHz.

Defects in ion-implanted hcp-titanium: A first-principles study of electronic structures

NASA Astrophysics Data System (ADS)

Raji, Abdulrafiu T.; Mazzarello, Riccardo; Scandolo, Sandro; Nsengiyumva, Schadrack; Härting, Margit; Britton, David T.

2011-12-01

The electronic structures of hexagonal closed-packed (h.c.p) titanium containing a vacancy and krypton impurity atoms at various insertion sites are calculated by first-principles methods in the framework of the density-functional theory (DFT). The density of states (DOS) for titanium containing a vacancy defect shows resonance-like features. Also, the bulk electron density decreases from ˜0.15/Å 3 to ˜0.05/Å 3 at the vacancy centre. Electronic structure calculations have been performed to investigate what underlies the krypton site preference in titanium. The DOS of the nearest-neighbour (NN) titanium atoms to the octahedral krypton appears to be less distorted (relative to pure titanium) when compared to the NN titanium atoms to the tetrahedral krypton. The electronic density deformation maps show that polarization of the titanium atoms is stronger when the krypton atom is located at the tetrahedral site. Since krypton is a closed-shell atom, thus precluding any bonding with the titanium atoms, we may conclude that the polarization of the electrons in the vicinity of the inserted krypton atoms and the distortion of the DOS of the NN titanium atoms to the krypton serve to indicate which defect site is preferred when a krypton atom is inserted into titanium. Based on these considerations, we conclude that the substitutional site is the most favourable one, and the octahedral is the preferred interstitial site, in agreement with recent DFT calculations of the energetics of krypton impurity sites.

Oxidation state and interfacial effects on oxygen vacancies in tantalum pentoxide

DOE PAGES

Bondi, Robert J.; Marinella, Matthew J.

2015-02-28

First-principles density-functional theory (DFT) calculations are used to study the atomistic structure, structural energetics, and electron density near the O monovacancy (V O n; n=0,1+,2+) in both bulk, amorphous tantalum pentoxide (a-Ta 2O 5) and also at vacuum and metallic Ta interfaces. We calculate multivariate vacancy formation energies to evaluate stability as a function of oxidation state, distance from interface plane, and Fermi energy. V O n of all oxidation states preferentially segregate at both Ta and vacuum interfaces, where the metallic interface exhibits global formation energy minima. In a-Ta 2O 5, V O 0 are characterized by structural contractionmore » and electron density localization, while V O 2+ promote structural expansion and are depleted of electron density. In contrast, interfacial V O 0 and V O 2+ show nearly indistinguishable ionic and electronic signatures indicative of a reduced V O center. Interfacial V O 2+ extract electron density from metallic Ta indicating V O 2+ is spontaneously reduced at the expense of the metal. This oxidation/reduction behavior suggests careful selection and processing of both oxide layer and metal electrodes for engineering memristor device operation.« less

First Ionospheric Results From the MAVEN Radio Occultation Science Experiment (ROSE)

NASA Astrophysics Data System (ADS)

Withers, Paul; Felici, M.; Mendillo, M.; Moore, L.; Narvaez, C.; Vogt, M. F.; Jakosky, B. M.

2018-05-01

Radio occultation observations of the ionosphere of Mars can span the full vertical extent of the ionosphere, in contrast to in situ measurements that rarely sample the main region of the ionosphere. However, most existing radio occultation electron density profiles from Mars were acquired without clear context for the solar forcing or magnetospheric conditions, which presents challenges for the interpretation of these profiles. Here we present 48 ionospheric electron density profiles acquired by the Mars Atmosphere and Volatile EvolutioN mission (MAVEN) Radio Occultation Science Experiment (ROSE) from 5 July 2016 to 27 June 2017 at solar zenith angles of 54° to 101°. Latitude coverage is excellent, and comprehensive context for the interpretation of these profiles is provided by other MAVEN instruments. The profiles show a 9-km increase in ionospheric peak altitude in January 2017 that is associated with a lower atmospheric dust storm, variations in electron densities in the M1 layer that cannot be explained by variations in the solar soft X-ray flux, and topside electron densities that are larger in strongly magnetized regions than in weakly magnetized regions. MAVEN Radio Occultation Science Experiment electron density profiles are publicly available on the NASA Planetary Data System.

Patching the Exchange-Correlation Potential in Density Functional Theory.

PubMed

Huang, Chen

2016-05-10

A method for directly patching exchange-correlation (XC) potentials in materials is derived. The electron density of a system is partitioned into subsystem densities by dividing its Kohn-Sham (KS) potential among the subsystems. Inside each subsystem, its projected KS potential is required to become the total system's KS potential. This requirement, together with the nearsightedness principle of electronic matters, ensures that the electronic structures inside subsystems can be good approximations to the total system's electronic structure. The nearsightedness principle also ensures that subsystem densities could be well localized in their regions, making it possible to use high-level methods to invert the XC potentials for subsystem densities. Two XC patching methods are developed. In the local XC patching method, the total system's XC potential is improved in the cluster region. We show that the coupling between a cluster and its environment is important for achieving a fast convergence of the electronic structure in the cluster region. In the global XC patching method, we discuss how to patch the subsystem XC potentials to construct the XC potential in the total system, aiming to scale up high-level quantum mechanics simulations of materials. Proof-of-principle examples are given.

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.

Electron beam emission from a diamond-amplifier cathode.

PubMed

Chang, Xiangyun; Wu, Qiong; Ben-Zvi, Ilan; Burrill, Andrew; Kewisch, Jorg; Rao, Triveni; Smedley, John; Wang, Erdong; Muller, Erik M; Busby, Richard; Dimitrov, Dimitre

2010-10-15

The diamond amplifier (DA) is a new device for generating high-current, high-brightness electron beams. Our transmission-mode tests show that, with single-crystal, high-purity diamonds, the peak current density is greater than 400  mA/mm², while its average density can be more than 100  mA/mm². The gain of the primary electrons easily exceeds 200, and is independent of their density within the practical range of DA applications. We observed the electron emission. The maximum emission gain measured was 40, and the bunch charge was 50  pC/0.5  mm². There was a 35% probability of the emission of an electron from the hydrogenated surface in our tests. We identified a mechanism of slow charging of the diamond due to thermal ionization of surface states that cancels the applied field within it. We also demonstrated that a hydrogenated diamond is extremely robust.

Electronic entanglement in late transition metal oxides.

PubMed

Thunström, Patrik; Di Marco, Igor; Eriksson, Olle

2012-11-02

We present a study of the entanglement in the electronic structure of the late transition metal monoxides--MnO, FeO, CoO, and NiO--obtained by means of density-functional theory in the local density approximation combined with dynamical mean-field theory. The impurity problem is solved through exact diagonalization, which grants full access to the thermally mixed many-body ground state density operator. The quality of the electronic structure is affirmed through a direct comparison between the calculated electronic excitation spectrum and photoemission experiments. Our treatment allows for a quantitative investigation of the entanglement in the electronic structure. Two main sources of entanglement are explicitly resolved through the use of a fidelity based geometrical entanglement measure, and additional information is gained from a complementary entropic entanglement measure. We show that the interplay of crystal field effects and Coulomb interaction causes the entanglement in CoO to take a particularly intricate form.

Coaxial wet-spun yarn supercapacitors for high-energy density and safe wearable electronics

NASA Astrophysics Data System (ADS)

Kou, Liang; Huang, Tieqi; Zheng, Bingna; Han, Yi; Zhao, Xiaoli; Gopalsamy, Karthikeyan; Sun, Haiyan; Gao, Chao

2014-05-01

Yarn supercapacitors have great potential in future portable and wearable electronics because of their tiny volume, flexibility and weavability. However, low-energy density limits their development in the area of wearable high-energy density devices. How to enhance their energy densities while retaining their high-power densities is a critical challenge for yarn supercapacitor development. Here we propose a coaxial wet-spinning assembly approach to continuously spin polyelectrolyte-wrapped graphene/carbon nanotube core-sheath fibres, which are used directly as safe electrodes to assembly two-ply yarn supercapacitors. The yarn supercapacitors using liquid and solid electrolytes show ultra-high capacitances of 269 and 177 mF cm-2 and energy densities of 5.91 and 3.84 μWh cm-2, respectively. A cloth supercapacitor superior to commercial capacitor is further interwoven from two individual 40-cm-long coaxial fibres. The combination of scalable coaxial wet-spinning technology and excellent performance of yarn supercapacitors paves the way to wearable and safe electronics.

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.

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

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

We introduce a novel non-local ingredient for the construction of exchange density functionals: the reduced Hartree parameter, which is invariant under the uniform scaling of the density and represents the exact exchange enhancement factor for one- and two-electron systems. The reduced Hartree parameter is used together with the conventional meta-generalized gradient approximation (meta-GGA) semilocal ingredients (i.e., the electron density, its gradient, and the kinetic energy density) to construct a new generation exchange functional, termed u-meta-GGA. This u-meta-GGA functional is exact for the exchange of any one- and two-electron systems, is size-consistent and non-empirical, satisfies the uniform density scaling relation, andmore » recovers the modified gradient expansion derived from the semiclassical atom theory. For atoms, ions, jellium spheres, and molecules, it shows a good accuracy, being often better than meta-GGA exchange functionals. Our construction validates the use of the reduced Hartree ingredient in exchange-correlation functional development, opening the way to an additional rung in the Jacob’s ladder classification of non-empirical density functionals.« less

Coaxial wet-spun yarn supercapacitors for high-energy density and safe wearable electronics

PubMed Central

Kou, Liang; Huang, Tieqi; Zheng, Bingna; Han, Yi; Zhao, Xiaoli; Gopalsamy, Karthikeyan; Sun, Haiyan; Gao, Chao

2014-01-01

Yarn supercapacitors have great potential in future portable and wearable electronics because of their tiny volume, flexibility and weavability. However, low-energy density limits their development in the area of wearable high-energy density devices. How to enhance their energy densities while retaining their high-power densities is a critical challenge for yarn supercapacitor development. Here we propose a coaxial wet-spinning assembly approach to continuously spin polyelectrolyte-wrapped graphene/carbon nanotube core-sheath fibres, which are used directly as safe electrodes to assembly two-ply yarn supercapacitors. The yarn supercapacitors using liquid and solid electrolytes show ultra-high capacitances of 269 and 177 mF cm−2 and energy densities of 5.91 and 3.84 μWh cm−2, respectively. A cloth supercapacitor superior to commercial capacitor is further interwoven from two individual 40-cm-long coaxial fibres. The combination of scalable coaxial wet-spinning technology and excellent performance of yarn supercapacitors paves the way to wearable and safe electronics. PMID:24786366

On extending Kohn-Sham density functionals to systems with fractional number of electrons.

PubMed

Li, Chen; Lu, Jianfeng; Yang, Weitao

2017-06-07

We analyze four ways of formulating the Kohn-Sham (KS) density functionals with a fractional number of electrons, through extending the constrained search space from the Kohn-Sham and the generalized Kohn-Sham (GKS) non-interacting v-representable density domain for integer systems to four different sets of densities for fractional systems. In particular, these density sets are (I) ensemble interacting N-representable densities, (II) ensemble non-interacting N-representable densities, (III) non-interacting densities by the Janak construction, and (IV) non-interacting densities whose composing orbitals satisfy the Aufbau occupation principle. By proving the equivalence of the underlying first order reduced density matrices associated with these densities, we show that sets (I), (II), and (III) are equivalent, and all reduce to the Janak construction. Moreover, for functionals with the ensemble v-representable assumption at the minimizer, (III) reduces to (IV) and thus justifies the previous use of the Aufbau protocol within the (G)KS framework in the study of the ground state of fractional electron systems, as defined in the grand canonical ensemble at zero temperature. By further analyzing the Aufbau solution for different density functional approximations (DFAs) in the (G)KS scheme, we rigorously prove that there can be one and only one fractional occupation for the Hartree Fock functional, while there can be multiple fractional occupations for general DFAs in the presence of degeneracy. This has been confirmed by numerical calculations using the local density approximation as a representative of general DFAs. This work thus clarifies important issues on density functional theory calculations for fractional electron systems.

Spin-density wave state in simple hexagonal graphite

NASA Astrophysics Data System (ADS)

Mosoyan, K. S.; Rozhkov, A. V.; Sboychakov, A. O.; Rakhmanov, A. L.

2018-02-01

Simple hexagonal graphite, also known as AA graphite, is a metastable configuration of graphite. Using tight-binding approximation, it is easy to show that AA graphite is a metal with well-defined Fermi surface. The Fermi surface consists of two sheets, each shaped like a rugby ball. One sheet corresponds to electron states, another corresponds to hole states. The Fermi surface demonstrates good nesting: a suitable translation in the reciprocal space superposes one sheet onto another. In the presence of the electron-electron repulsion, a nested Fermi surface is unstable with respect to spin-density-wave ordering. This instability is studied using the mean-field theory at zero temperature, and the spin-density-wave order parameter is evaluated.

Extending the reanalysis to the ionosphere based on ground and LEO based GNSS observations

NASA Astrophysics Data System (ADS)

Yue, X.; Schreiner, W. S.; Kuo, Y.

2012-12-01

We report preliminary results of a global 3-D ionospheric electron density reanalysis during 2002-2011 based on multi-source data assimilation. The monthly global ionospheric electron density reanalysis has been done by assimilating the quiet days ionospheric data into a data assimilation model constructed using the International Reference Ionosphere (IRI) 2007 model and a Kalman filter technique. These data include global navigation satellite system (GNSS) observations of ionospheric total electron content (TEC) from ground based stations, ionospheric radio occultations by CHAMP, GRACE, COSMIC, SAC-C, Metop-A, and the TerraSAR-X satellites, and Jason-1 and 2 altimeter TEC measurements. The output of the reanalysis are 3-D gridded ionospheric electron densities with temporal and spatial resolutions of 1 hr in universal time, 5o in latitude, 10o in longitude, and ~ 30 km in altitude. The climatological features of the reanalysis results, such as solar activity dependence, seasonal variations, and the global morphology of the ionosphere, agree well with those in the empirical models and observations. The global electron content (GEC) derived from the international GNSS service (IGS) global ionospheric maps (GIM), the observed electron density profiles from the Poker Flat Incoherent Scatter Radar (PFISR) during 2007-2010, and foF2 observed by the global ionosonde network during 2002-2011 are used to validate the reanalysis method. All comparisons show that the reanalysis have smaller deviations and biases than the IRI-2007 predictions. Especially after April 2006 when the six COSMIC satellites were launched, the reanalysis shows significant improvement over the IRI predictions. The obvious overestimation of the low-latitude ionospheric F-region densities by the IRI model during the 23/24 solar minimum is corrected well by the reanalysis. The potential application and improvements of the reanalysis are also discussed.

Dynamics of bulk electron heating and ionization in solid density plasmas driven by ultra-short relativistic laser pulses

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

Huang, L. G., E-mail: lingen.huang@hzdr.de; Kluge, T.; Cowan, T. E.

The dynamics of bulk heating and ionization is investigated both in simulations and theory, which determines the crucial plasma parameters such as plasma temperature and density in ultra-short relativistic laser-solid target interactions. During laser-plasma interactions, the solid density plasma absorbs a fraction of laser energy and converts it into kinetic energy of electrons. A portion of the electrons with relativistic kinetic energy goes through the solid density plasma and transfers energy into the bulk electrons, which results in bulk electron heating. The bulk electron heating is finally translated into the processes of bulk collisional ionization inside the solid target. Amore » simple model based on the Ohmic heating mechanism indicates that the local and temporal profile of bulk return current is essential to determine the temporal evolution of bulk electron temperature. A series of particle-in-cell simulations showing the local heating model is robust in the cases of target with a preplasma and without a preplasma. Predicting the bulk electron heating is then benefit for understanding the collisional ionization dynamics inside the solid targets. The connection of the heating and ionization inside the solid target is further studied using Thomas-Fermi model.« less

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.

Unexpected storm-time nightside plasmaspheric density enhancement at low L shell

NASA Astrophysics Data System (ADS)

Chu, X.; Bortnik, J.; Denton, R. E.; Yue, C.

2017-12-01

We have developed a three-dimensional dynamic electron density (DEN3D) model in the inner magnetosphere using a neural network approach. The DEN3D model can provide spatiotemporal distribution of the electron density at any location and time that spacecraft observations are not available. Given DEN3D's good performance in predicting the structure and dynamic evolution of the plasma density, the salient features of the DEN3D model can be used to gain further insight into the physics. For instance, the DEN3D models can be used to find unusual phenomena that are difficult to detect in observations or simulations. We report, for the first time, an unexpected plasmaspheric density increase at low L shell regions on the nightside during the main phase of a moderate storm during 12-16 October 2004, as opposed to the expected density decrease due to storm-time plasmaspheric erosion. The unexpected density increase is first discovered in the modeled electron density distribution using the DEN3D model, and then validated using in-situ density measurements obtained from the IMAGE satellite. The density increase was likely caused by increased earthward transverse field plasma transport due to enhanced nightside ExB drift, which coincided with enhanced solar wind electric field and substorm activity. This is consistent with the results of physics-based simulation SAMI3 model which show earthward enhanced plasma transport and electron density increase at low L shells during storm main phase.

Conceptual design of the tangentially viewing combined interferometer-polarimeter for ITER density measurements.

PubMed

Van Zeeland, M A; Boivin, R L; Brower, D L; Carlstrom, T N; Chavez, J A; Ding, W X; Feder, R; Johnson, D; Lin, L; O'Neill, R C; Watts, C

2013-04-01

One of the systems planned for the measurement of electron density in ITER is a multi-channel tangentially viewing combined interferometer-polarimeter (TIP). This work discusses the current status of the design, including a preliminary optical table layout, calibration options, error sources, and performance projections based on a CO2/CO laser system. In the current design, two-color interferometry is carried out at 10.59 μm and 5.42 μm and a separate polarimetry measurement of the plasma induced Faraday effect, utilizing the rotating wave technique, is made at 10.59 μm. The inclusion of polarimetry provides an independent measure of the electron density and can also be used to correct the conventional two-color interferometer for fringe skips at all densities, up to and beyond the Greenwald limit. The system features five chords with independent first mirrors to reduce risks associated with deposition, erosion, etc., and a common first wall hole to minimize penetration sizes. Simulations of performance for a projected ITER baseline discharge show the diagnostic will function as well as, or better than, comparable existing systems for feedback density control. Calculations also show that finite temperature effects will be significant in ITER even for moderate temperature plasmas and can lead to a significant underestimate of electron density. A secondary role TIP will fulfill is that of a density fluctuation diagnostic; using a toroidal Alfvén eigenmode as an example, simulations show TIP will be extremely robust in this capacity and potentially able to resolve coherent mode fluctuations with perturbed densities as low as δn∕n ≈ 10(-5).

Characteristics of the Dust-Plasma Interaction Near Enceladus' South Pole

NASA Technical Reports Server (NTRS)

Shafiq, Muhammad; Wahlund, J.-E.; Morooka, M. W; Kurth, W. S.; Farrell, W. M.

2010-01-01

We present RPWS Langmuir probe data from the third Enceladus flyby (E3) showing (he presence of dusty plasma near Enceladus' South Pole. There is a sharp rise in both the electron and ion number densities when the spacecraft traverses through Enceladus plume. The ion density near Enceladus is found to increase abruptly from about 10(exp 2) cm (exp -3) before the closest approach to 10(exp 5) cm (exp -3) just 30 s after the closest approach, an amount two orders of magnitude higher than the electron density. Assuming that the inconsistency between the electron and ion number densities is due to the presence of dust particles that are collecting the missing electron charges, we present dusty plasma characteristics down to sub-micron particle sizes. By assuming a differential dust number density for a range in dust sizes and by making use of Langmuir probe data, the dust densities for certain lower limits in dust size distribution were estimated. In order to achieve the dust densities of micrometer and larger sized grains comparable to the ones reported in the literature. we show that the power law size distribution must hold down to at least 0.03 micron such that the total differential number density is dominated by the smallest sub-micron sized grains. The total dust number density in Enceladus' plume is of the order of l0(exp 2) cm(exp -3) reducing to 1 cm(exp -3) in the E- ring. The dust density for micrometer and larger sized grains is estimated to be about 10(exp -4) cm(exp -3) in the plume while it is about 10(exp -6) - 10(exp -7) cm(exp -3) in the E-ring. Dust charge for micron sized grains is estimated to be about eight thousand electron charges reducing to below one hundred electron charges for 0.03 micron sized grains. The effective dusty plasma Debye length is estimated and compared with intergrain distance as well as the electron Debye length. The maximum dust charging time of 1.4 h is found for 0.03 11mmicron sized grains just 1 min before the closest approach. The charging time decreases substantially in the plume where it is only a fraction of a second for 1 micron sized grains, 1 s for 0.l micron sized grains and about 10 s for 0.03 micron sized grains.

[The study on the characteristics and particle densities of lightning discharge plasma].

PubMed

Wang, Jie; Yuan, Ping; Zhang, Hua-ming; Shen, Xiao-zhi

2008-09-01

According to the wavelengths, relative intensities and transition parameters of lines in cloud-to-ground lightning spectra obtained by a slit-less spectrograph in Qinghai province and Xizang municipality, and by theoretical calculations of plasma, the average temperature and electron density for individual lightning discharge channel were calculated, and then, using Saha equations, electric charge conservation equations and particle conservation equations, the particle densities of every ionized-state, the mass density, pressure and the average ionization degree were obtained. Moreover, the average ionization degree and characteristics of particle distributions in each lightning discharge channel were analyzed. Local thermodynamic equilibrium and an optically thin emitting gas were assumed in the calculations. The result shows that the characteristics of lightning discharge plasma have strong relationships with lightning intensities. For a certain return stroke channel, both temperatures and electron densities of different positions show tiny trend of falling away with increasing height along the discharge channel. Lightning channels are almost completely ionized, and the first ionized particles occupy the main station while N II has the highest particle density. On the other hand, the relative concentrations of N II and O II are near a constant in lightning channels with different intensities. Generally speaking, the more intense the lightning discharge, the higher are the values of channel temperature, electron density and relative concentrations of highly ionized particles, but the lower the concentration of the neutral atoms. After considering the Coulomb interactions between positive and negative particles in the calculations, the results of ionization energies decrease, and the particle densities of atoms and first ionized ions become low while high-ionized ions become high. At a temperature of 28000 K, the pressure of the discharge channel due to electrons, atoms and ions is about 10 atmospheric pressure, and it changes for different lightning stroke with different intensity. The mass density of channel is lower and changes from 0.01 to 0.1 compared to the mass density of air at standard temperature and pressure (STP).

Tunable Magneto-electric Subbands in Oxide Electron Waveguides

NASA Astrophysics Data System (ADS)

Cheng, Guanglei; Annadi, Anil; Lu, Shicheng; Lee, Hyungwoo; Lee, Jungwoo; Eom, Chang-Beom; Huang, Mengchen; Irvin, Patrick; Levy, Jeremy

Strontium titanate-based complex-oxide interfaces hold great promise for exploring new correlated electron physics and applications in quantum technologies. Previous reports show electron mobility can be greatly enhanced in 1D, while the 2D interface can contain 1D channels due to the presence of ferroelastic domains. In addition, carrier density measurements at the 2D interface by Shubnikov-de Haas (SdH) oscillations and Hall effect reveal a large discrepancy. Here we fabricate quasi-1D electron waveguides at the LaAlO3/SrTiO3 (LAO/STO) interface to locally probe the interface. The conductance of the waveguides is fully quantized, and the corresponding magneto-electric subbands can be depopulated by increasing the magnetic field. The 2D carrier densities (1012 cm-2) extracted from magnetic depopulation are consistent with measurements by SdH oscillations at the 2D interface. Our results show that magneto-electric subbands of quasi-1D electron waveguides can reproduce known SdH signatures without discrepancies in electron density, and suggest that 2D SdH measurements may also arise from quasi-1D channels. We gratefully acknowledge financial support from AFOSR (FA9550-12-1- 0057 (JL) and FA9550-12-1-0342 (CBE)), ONR N00014-15-1-2847 (JL), and NSF DMR-1234096 (CBE).

Acceleration of on-axis and ring-shaped electron beams in wakefields driven by Laguerre-Gaussian pulses

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

Zhang, Guo-Bo; Key Laboratory for Laser Plasmas; Chen, Min, E-mail: minchen@sjtu.edu.cn, E-mail: yanyunma@126.com

2016-03-14

The acceleration of electron beams with multiple transverse structures in wakefields driven by Laguerre-Gaussian pulses has been studied through three-dimensional (3D) particle-in-cell simulations. Under different laser-plasma conditions, the wakefield shows different transverse structures. In general cases, the wakefield shows a donut-like structure and it accelerates the ring-shaped hollow electron beam. When a lower plasma density or a smaller laser spot size is used, besides the donut-like wakefield, a central bell-like wakefield can also be excited. The wake sets in the center of the donut-like wake. In this case, both a central on-axis electron beam and a ring-shaped electron beam aremore » simultaneously accelerated. Further, reducing the plasma density or laser spot size leads to an on-axis electron beam acceleration only. The research is beneficial for some potential applications requiring special pulse beam structures, such as positron acceleration and collimation.« less

The impact of electron beam irradiation on Low density polyethylene and Ethylene vinyl acetate

NASA Astrophysics Data System (ADS)

Sabet, Maziyar; Soleimani, Hassan

2017-05-01

Improvement of measured gel content, hardness, tensile strength and elongation at break of Ethylene vinyl acetate (EVA) have confirmed positive effect of electron beam irradiation on EVA. Results obtained from both gel content tests show that degree of cross-linking in amorphous regions is dependent on dose. A significant improvement in tensile strength of neat EVA samples is obtained upon electron-beam radiation up to 210 kGy. Similarly, hardness properties of Low-density polyethylene (LDPE) improvewith increasing electron beam irradiation. This article deals with the impacts of electron beam (EB) irradiation on the properties of LDPE and Ethylene-Vinyl Acetate (EVA) as the two common based formulations for wire and cable applications.

Electronic properties of solids excited with intermediate laser power densities

NASA Astrophysics Data System (ADS)

Sirotti, Fausto; Tempo Beamline Team

Intermediate laser power density up to about 100 GW/cm2 is below the surface damage threshold is currently used to induce modification in the physical properties on short time scales. The absorption of a short laser pulse induces non-equilibrium electronic distributions followed by lattice-mediated equilibrium taking place only in the picosecond range. The role of the hot electrons is particularly important in several domains as for example fast magnetization and demagnetization processes, laser induced phase transitions, charge density waves. Angular resolved photoelectron spectroscopy measuring directly energy and momentum of electrons is the most adapted tool to study the electronic excitations at short time scales during and after fast laser excitations. The main technical problem is the space charge created by the pumping laser pulse. I will present angular resolved multiphoton photoemission results obtained with 800 nm laser pulses showing how space charge electrons emitted during fast demagnetization processes can be measured. Unable enter Affiliation: CNRS-SOLEIL Synchrotron L'Orme des Merisiers , Saint Aubin 91192 Gif sur Yvette France.

Evolution of the orbitals Dy-4f in the DyB2 compound using the LDA, PBE approximations, and the PBE0 hybrid functional

NASA Astrophysics Data System (ADS)

Rasero Causil, Diego; Ortega López, César; Espitia Rico, Miguel

2018-04-01

Computational calculations of total energy based on density functional theory were used to investigate the structural, electronic, and magnetic properties of the DyB2 compounds in the hexagonal structure. The calculations were carried out by means of the full-potential linearized augmented plane wave (FP-LAPW) method, employing the computational Wien2k package. The local density approximation (LDA) and the generalized gradient approximation (GGA) were used for the electron-electron interactions. Additionally, we used the functional hybrid PBE0 for a better description the electronic and magnetic properties, because the DyB2 compound is a strongly-correlated system. We found that the calculated lattice constant agrees well with the values reported theoretically and experimentally. The density of states (DOS) calculation shows that the compound exhibits a metallic behavior and has magnetic properties, with a total magnetic moment of 5.47 μ0/cell determined mainly by the 4f states of the rare earth elements. The functional PBE0 shows a strong localization of the Dy-4f orbitals.

Simulation of the dc Plasma in Carbon Nanotube Growth

NASA Technical Reports Server (NTRS)

Hash, David; Bose, Deepak; Govindan, T. R.; Meyyappan, M.; Biegel, Bryan (Technical Monitor)

2003-01-01

A model for the dc plasma used in carbon nanotube growth is presented, and one-dimensional simulations of an acetylene/ammonia/argon system are performed. The effect of dc bias is illustrated by examining electron temperature, electron and ion densities, and neutral densities. Introducing a tungsten filament in the dc plasma, as in hot filament chemical vapor deposition with plasma assistance, shows negligible influence on the system characteristics.

[Calculating the stark broadening of welding arc spectra by Fourier transform method].

PubMed

Pan, Cheng-Gang; Hua, Xue-Ming; Zhang, Wang; Li, Fang; Xiao, Xiao

2012-07-01

It's the most effective and accurate method to calculate the electronic density of plasma by using the Stark width of the plasma spectrum. However, it's difficult to separate Stark width from the composite spectrum linear produced by several mechanisms. In the present paper, Fourier transform was used to separate the Lorentz linear from the spectrum observed, thus to get the accurate Stark width. And we calculated the distribution of the TIG welding arc plasma. This method does not need to measure arc temperature accurately, to measure the width of the plasma spectrum broadened by instrument, and has the function to reject the noise data. The results show that, on the axis, the electron density of TIG welding arc decreases with the distance from tungsten increasing, and changes from 1.21 X 10(17) cm(-3) to 1.58 x 10(17) cm(-3); in the radial, the electron density decreases with the distance from axis increasing, and near the tungsten zone the biggest electronic density is off axis.

Laser Wakefield Acceleration Experiments Using HERCULES Laser

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

Matsuoka, T.; McGuffey, C.; Dollar, F.

2009-07-25

Laser wakefield acceleration (LWFA) in a supersonic gas-jet using a self-guided laser pulse was studied by changing laser power and plasma electron density. The recently upgraded HERCULES laser facility equipped with wavefront correction enables a peak intensity of 6.1x10{sup 19} W/cm{sup 2} at laser power of 80 TW to be delivered to the gas-jet using F/10 focusing optics. We found that electron beam charge was increased significantly with an increase of laser power from 30 TW to 80 TW and showed density threshold behavior at a fixed laser power. We also studied the influence of laser focusing conditions by changingmore » the f-number of the optics to F/15 and found an increase in density threshold for electron production compared to the F/10 configuration. The analysis of different phenomena such as betatron motion of electrons, side scattering of the laser pulse for different focusing conditions, the influence of plasma density down ramp on LWFA are shown.« less

A first-principles model for orificed hollow cathode operation

NASA Technical Reports Server (NTRS)

Salhi, A.; Turchi, P. J.

1992-01-01

A theoretical model describing orificed hollow cathode discharge is presented. The approach adopted is based on a purely analytical formulation founded on first principles. The present model predicts the emission surface temperature and plasma properties such as electron temperature, number densities and plasma potential. In general, good agreements between theory and experiment are obtained. Comparison of the results with the available related experimental data shows a maximum difference of 10 percent in emission surface temperature, 20 percent in electron temperature and 35 percent in plasma potential. In case of the variation of the electron number density with the discharge current a maximum discrepancy of 36 percent is obtained. However, in the case of the variation with the cathode internal pressure, the predicted electron number density is higher than the experimental data by a maximum factor of 2.

Scale-invariant puddles in graphene: Geometric properties of electron-hole distribution at the Dirac point.

PubMed

Najafi, M N; Nezhadhaghighi, M Ghasemi

2017-03-01

We characterize the carrier density profile of the ground state of graphene in the presence of particle-particle interaction and random charged impurity in zero gate voltage. We provide detailed analysis on the resulting spatially inhomogeneous electron gas, taking into account the particle-particle interaction and the remote Coulomb disorder on an equal footing within the Thomas-Fermi-Dirac theory. We present some general features of the carrier density probability measure of the graphene sheet. We also show that, when viewed as a random surface, the electron-hole puddles at zero chemical potential show peculiar self-similar statistical properties. Although the disorder potential is chosen to be Gaussian, we show that the charge field is non-Gaussian with unusual Kondev relations, which can be regarded as a new class of two-dimensional random-field surfaces. Using Schramm-Loewner (SLE) evolution, we numerically demonstrate that the ungated graphene has conformal invariance and the random zero-charge density contours are SLE_{κ} with κ=1.8±0.2, consistent with c=-3 conformal field theory.

Thiophenic compounds adsorption on Na(I)Y and rare earth exchanged Y zeolites: a density functional theory study.

PubMed

Gao, Xionghou; Geng, Wei; Zhang, Haitao; Zhao, Xuefei; Yao, Xiaojun

2013-11-01

We have theoretically investigated the adsorption of thiophene, benzothiophene, dibenzothiophene on Na(I)Y and rare earth exchanged La(III)Y, Ce(III)Y, Pr(III)Y Nd(III)Y zeolites by density functional theory calculations. The calculated results show that except benzothiophene adsorbed on Na(I)Y with a stand configuration, the stable adsorption structures of other thiophenic compounds on zeolites exhibit lying configurations. Adsorption energies of thiophenic compounds on the Na(I)Y are very low, and decrease with the increase of the number of benzene rings in thiophenic compounds. All rare earth exchanged zeolites exhibit strong interaction with thiophene. La(III)Y and Nd(III)Y zeolites are found to show enhanced adsorption energies to benzothiophene and Pr(III)Y zeolites are favorable for dibenzothiophene adsorption. The analysis of the electronic total charge density and electron orbital overlaps show that the thiophenic compounds interact with zeolites by π-electrons of thiophene ring and exchanged metal atom. Mulliken charge populations analysis reveals that adsorption energies are strongly dependent on the charge transfer of thiophenic molecule and exchanged metal atom.

Effects of carbon dioxide, Nd:YAG and carbon dioxide-Nd:YAG combination lasers at high energy densities on synthetic hydroxyaptite.

PubMed

Meurman, J H; Voegel, J C; Rauhamaa-Mäkinen, R; Gasser, P; Thomann, J M; Hemmerle, J; Luomanen, M; Paunio, I; Frank, R M

1992-01-01

The aim of this study was to determine the crystalline structure and chemical alterations of synthetic hydroxyapatite after irradiation with either CO2, Nd:YAG or CO2-Nd:YAG combination lasers at high energy densities of 500-3,230 J.cm2. Further, dissolution kinetics of the lased material were analysed and compared with those of unlased apatite. Electron microscopy showed that the lased material consisted of two kinds of crystals. From the micrographs their diameters varied from 600 to 1,200 A and from 3,000 to 6,000 A, respectively. The larger crystals showed 6.9-Angström periodic lattice fringes in the transmission electron microscope. alpha-Tricalcium phosphate (TCP) was identified by X-ray diffraction. Selective-area electron diffraction identified the large crystals to consist of tricalcium phosphate while the smaller crystals were probably hydroxyapatite. Assays of dissolution kinetics showed that at these high energy densities lased material dissolved more rapidly than unlased synthetic hydroxyapatite due to the higher solubility of TCP.

Spin relaxation in n-type GaAs quantum wells from a fully microscopic approach

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

Zhou, J.; Wu, M. W.; Department of Physics, University of Science and Technology of China, Hefei, Anhui 230026

2007-01-15

We perform a full microscopic investigation on the spin relaxation in n-type (001) GaAs quantum wells with an Al{sub 0.4}Ga{sub 0.6}As barrier due to the D'yakonov-Perel' mechanism from nearly 20 K to room temperature by constructing and numerically solving the kinetic spin Bloch equations. We consider all the relevant scattering such as the electron-acoustic-phonon, the electron-longitudinal-optical-phonon, the electron-nonmagnetic-impurity, and the electron-electron Coulomb scattering to the spin relaxation. The spin relaxation times calculated from our theory with a fitting spin splitting parameter are in good agreement with the experimental data by Ohno et al. [Physica E (Amsterdam) 6, 817 (2000)] overmore » the whole temperature regime (from 20 to 300 K). The value of the fitted spin splitting parameter agrees with many experiments and theoretical calculations. We further show the temperature dependence of the spin relaxation time under various conditions such as electron density, impurity density, and well width. We predict a peak solely due to the Coulomb scattering in the spin relaxation time at low temperature (<50 K) in samples with low electron density (e.g., density less than 1x10{sup 11} cm{sup -2}) but high mobility. This peak disappears in samples with high electron density (e.g., 2x10{sup 11} cm{sup -2}) and/or low mobility. The hot-electron spin kinetics at low temperature is also addressed with many features quite different from the high-temperature case predicted.« less

Electronic structure of stoichiometric and reduced ZnO from periodic relativistic all electron hybrid density functional calculations using numeric atom-centered orbitals.

PubMed

Viñes, Francesc; Illas, Francesc

2017-03-30

The atomic and electronic structure of stoichiometric and reduced ZnO wurtzite has been studied using a periodic relativistic all electron hybrid density functional (PBE0) approach and numeric atom-centered orbital basis set with quality equivalent to aug-cc-pVDZ. To assess the importance of relativistic effects, calculations were carried out without and with explicit inclusion of relativistic effects through the zero order regular approximation. The calculated band gap is ∼0.2 eV smaller than experiment, close to previous PBE0 results including relativistic calculation through the pseudopotential and ∼0.25 eV smaller than equivalent nonrelativistic all electron PBE0 calculations indicating possible sources of error in nonrelativistic all electron density functional calculations for systems containing elements with relatively high atomic number. The oxygen vacancy formation energy converges rather fast with the supercell size, the predicted value agrees with previously hybrid density functional calculations and analysis of the electronic structure evidences the presence of localized electrons at the vacancy site with a concomitant well localized peak in the density of states ∼0.5 eV above the top of the valence band and a significant relaxation of the Zn atoms near to the oxygen vacancy. Finally, present work shows that accurate results can be obtained in systems involving large supercells containing up to ∼450 atoms using a numeric atomic-centered orbital basis set within a full all electron description including scalar relativistic effects at an affordable cost. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

Study of local currents in low dimension materials using complex injecting potentials

NASA Astrophysics Data System (ADS)

He, Shenglai; Covington, Cody; Varga, Kálmán

2018-04-01

A complex potential is constructed to inject electrons into the conduction band, mimicking electron currents in nanoscale systems. The injected electrons are time propagated until a steady state is reached. The local current density can then be calculated to show the path of the conducting electrons on an atomistic level. The method allows for the calculation of the current density vectors within the medium as a function of energy of the conducting electron. Using this method, we investigate the electron pathway of graphene nanoribbons in various structures, molecular junctions, and black phosphorus nanoribbons. By analyzing the current flow through the structures, we find strong dependence on the structural geometry and the energy of the injected electrons. This method may be of general use in the study of nano-electronic materials and interfaces.

Anticorrelated Emission of High Harmonics and Fast Electron Beams From Plasma Mirrors.

PubMed

Bocoum, Maïmouna; Thévenet, Maxence; Böhle, Frederik; Beaurepaire, Benoît; Vernier, Aline; Jullien, Aurélie; Faure, Jérôme; Lopez-Martens, Rodrigo

2016-05-06

We report for the first time on the anticorrelated emission of high-order harmonics and energetic electron beams from a solid-density plasma with a sharp vacuum interface-plasma mirror-driven by an intense ultrashort laser pulse. We highlight the key role played by the nanoscale structure of the plasma surface during the interaction by measuring the spatial and spectral properties of harmonics and electron beams emitted by a plasma mirror. We show that the nanoscale behavior of the plasma mirror can be controlled by tuning the scale length of the electron density gradient, which is measured in situ using spatial-domain interferometry.

High-pressure studies on electronic and mechanical properties of FeBO3 (B = Ti, Mn, Cr) ceramics - a first-principles study

NASA Astrophysics Data System (ADS)

Kishore, N.; Nagarajan, V.; Chandiramouli, R.

2018-04-01

Using the density functional theory (DFT) method, the electronic and mechanical properties of perovskites FeBO3 (B = Ti, Mn, Cr) nanostructures were studied in the pressure range of 0-100 GPa. The band structure studies show the change in the band structure upon substitution of different B cation in FeBO3 perovskite structure. The density of states spectrum gives the perception of change in the electronic properties of FeBO3 with the substitution of B cation. The bulk, shear and Young's moduli were calculated and an increase in the moduli is noticed. Moreover, the hardness increases under high pressure. The high-pressure studies of FeBO3 perovskite nanostructures are explored at atomistic level. The findings show that ductility and hardness of FeBO3 get increased upon an increase in the applied pressure. The substitution of Ti, Mn and Cr on FeBO3 shows a significant change in the electronic and mechanical properties.

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

An Electron Density Model above the Sunspot from a Mapping of NOAA 7260 at 17 GHz

NASA Astrophysics Data System (ADS)

Yu, Xing-Feng; Yao, Jin-Xing Yao

2002-06-01

The brightness temperature distribution of microwave emission in a solar active region generally shows a ring structure, with a dip at the centre. However, no dip was found in the Nobeyama Radioheliograph left handed circular polarization (LCP) image on 1992 August 18; instead, there was a peak. This is a completely LCP source with zero right-handed circular polarization (RCP). We examine this structure in terms of the joint effect of gyroresonance and bremsstrahlung mechanism with a raised electron density above the central part of the sunspot, and the commonly assumed temperature and vertical dipole magnetic field models. The raised electron density is found to be 1.4 × 1011 cm-3 at the chromosphere base.

Densification of a-IGZO with low-temperature annealing for flexible electronics applications

NASA Astrophysics Data System (ADS)

Troughton, J. G.; Downs, P.; Price, R.; Atkinson, D.

2017-01-01

Amorphous InGaZnO (a-IGZO) thin-film transistors are a leading contender for active channel materials in next generation flat panel displays and flexible electronics. Improved electronic functionality has been linked to the increased density of a-IGZO, and while much work has looked at high-temperature processes, studies at temperatures compatible with flexible substrates are needed. Here, compositional and structural analyses show that short term, low-temperature annealing (<6 h) can increase the density of sputtered a-IGZO by up to 5.6% for temperatures below 300 °C, which is expected to improve the transistor performance, while annealing for longer times leads to a subsequent decrease in density due to oxygen absorption.

Method to estimate the electron temperature and neutral density in a plasma from spectroscopic measurements using argon atom and ion collisional-radiative models.

PubMed

Sciamma, Ella M; Bengtson, Roger D; Rowan, W L; Keesee, Amy; Lee, Charles A; Berisford, Dan; Lee, Kevin; Gentle, K W

2008-10-01

We present a method to infer the electron temperature in argon plasmas using a collisional-radiative model for argon ions and measurements of electron density to interpret absolutely calibrated spectroscopic measurements of argon ion (Ar II) line intensities. The neutral density, and hence the degree of ionization of this plasma, can then be estimated using argon atom (Ar I) line intensities and a collisional-radiative model for argon atoms. This method has been tested for plasmas generated on two different devices at the University of Texas at Austin: the helicon experiment and the helimak experiment. We present results that show good correlation with other measurements in the plasma.

Probing the 5 f electrons in Am-I by hybrid density functional theory

NASA Astrophysics Data System (ADS)

Atta-Fynn, Raymond; Ray, Asok K.

2009-11-01

The ground states of the actinides and their compounds continue to be matters of considerable controversies. Experimentally, Americium-I (Am-I) is a non-magnetic dhcp metal whereas theoretically an anti-ferromagnetic ground state is predicted. We show that hybrid density functional theory, which admixes a fraction, λ, of exact Hartree-Fock (HF) exchange with approximate DFT exchange, can correctly reproduce the ground state properties of Am. In particular, for λ=0.40, we obtain a non-magnetic ground state with equilibrium atomic volume, bulk modulus, 5 f electron population, and the density of electronic states all in good agreement with experimental data. We argue that the exact HF exchange corrects the overestimation of the approximate DFT exchange interaction.

Modeling and Numerical Simulation of Microwave Pulse Propagation in Air Breakdown Environment

NASA Technical Reports Server (NTRS)

Kuo, S. P.; Kim, J.

1991-01-01

Numerical simulation is used to investigate the extent of the electron density at a distant altitude location which can be generated by a high-power ground-transmitted microwave pulse. This is done by varying the power, width, shape, and carrier frequency of the pulse. The results show that once the breakdown threshold field is exceeded in the region below the desired altitude location, electron density starts to build up in that region through cascading breakdown. The generated plasma attenuates the pulse energy (tail erosion) and thus deteriorates the energy transmission to the destined altitude. The electron density saturates at a level limited by the pulse width and the tail erosion process. As the pulse continues to travel upward, though the breakdown threshold field of the background air decreases, the pulse energy (width) is reduced more severely by the tail erosion process. Thus, the electron density grows more quickly at the higher altitude, but saturates at a lower level. Consequently, the maximum electron density produced by a single pulse at 50 km altitude, for instance, is limited to a value below 10(exp 6) cm(exp -3). Three different approaches are examined to determine if the ionization at the destined location can be improved: a repetitive pulse approach, a focused pulse approach, and two intersecting beams. Only the intersecting beam approach is found to be practical for generating the desired density level.

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.

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

Recombination of electrons with water cluster ions in the afterglow of a high-voltage nanosecond discharge

NASA Astrophysics Data System (ADS)

Popov, M. A.; Kochetov, I. V.; Starikovskiy, A. Yu; Aleksandrov, N. L.

2018-07-01

The results of the experimental and numerical study of high-voltage nanosecond discharge afterglow in H2O:N2 and H2O:O2 mixtures are presented for room temperature and at pressures from 2 to 5 Torr. Time-resolved electron density during the plasma decay was measured with a microwave interferometer for initial electron densities in the range between 1  ×  1012 and 2  ×  1012 cm‑3. Calculations showed that the plasma decay was controlled by recombination of thermalized electrons with H3O+(H2O) n ions for n from 0 to 4. Agreement between calculated and measured electron density histories was obtained only when using the recombination coefficients measured in the pulsed plasma afterglow experiments. The electron densities calculated using the data from the storage ring experiments were consistently greater than the values measured in this work for all conditions. It was concluded that the measurements of recombination coefficients for H3O+(H2O) n ions in the pulsed plasma afterglow were more appropriate for simulating the properties of high-density plasmas with high fractions of H2O, O2 and N2, such as discharge plasmas in water vapor and in humid air instead of the measurements in the storage ring experiments.

Investigation of the silicon ion density during molecular beam epitaxy growth

NASA Astrophysics Data System (ADS)

Eifler, G.; Kasper, E.; Ashurov, Kh.; Morozov, S.

2002-05-01

Ions impinging on a surface during molecular beam epitaxy influence the growth and the properties of the growing layer, for example, suppression of dopant segregation and the generation of crystal defects. The silicon electron gun in the molecular beam epitaxy (MBE) equipment is used as a source for silicon ions. To use the effect of ion bombardment the mechanism of generation and distribution of ions was investigated. A monitoring system was developed and attached at the substrate position in the MBE growth chamber to measure the ion and electron densities towards the substrate. A negative voltage was applied to the substrate to modify the ion energy and density. Furthermore the current caused by charge carriers impinging on the substrate was measured and compared with the results of the monitoring system. The electron and ion densities were measured by varying the emission current of the e-gun achieving silicon growth rates between 0.07 and 0.45 nm/s and by changing the voltage applied to the substrate between 0 to -1000 V. The dependencies of ion and electron densities were shown and discussed within the framework of a simple model. The charged carrier densities measured with the monitoring system enable to separate the ion part of the substrate current and show its correlation to the generation rate. Comparing the ion density on the whole substrate and in the center gives a hint to the ion beam focusing effect. The maximum ion and electron current densities obtained were 0.40 and 0.61 μA/cm2, respectively.

Electron heating and energy inventory during asymmetric reconnection in a laboratory plasma

NASA Astrophysics Data System (ADS)

Yoo, J.; Na, B.; Jara-Almonte, J.; Yamada, M.; Ji, H.; Roytershteyn, V.; Argall, M. R.; Fox, W.; Chen, L. J.

2017-12-01

Electron heating and the energy inventory during asymmetric reconnection are studied in the Magnetic Reconnection Experiment (MRX) [1]. In this plasma, the density ratio is about 8 across the current sheet. Typical features of asymmetric reconnection such as the large density gradients near the low-density-side separatrices, asymmetric in-plane electric field, and bipolar out-of-plane magnetic field are observed. Unlike the symmetric case [2], electrons are also heated near the low-density-side separatrices. The measured parallel electric field may explain the observed electron heating. Although large fluctuations driven by lower-hybrid drift instabilities are also observed near the low-density-side separatrices, laboratory measurements and numerical simulations reported here suggest that they do not play a major role in electron energization. The average electron temperature increase in the exhaust region is proportional to the incoming magnetic energy per an electron/ion pair but exceeds the scaling of the previous space observations [3]. This discrepancy is explained by differences in the boundary condition and system size. The profile of electron energy gain from the electric field shows that there is additional electron energy gain associated with the electron diamagnetic current besides a large energy gain near the X-line. This additional energy gain increases electron enthalpy, not the electron temperature. Finally, a quantitative analysis of the energy inventory during asymmetric reconnection is conducted. Unlike the symmetric case where the ion energy gain is about twice more than the electron energy gain [4], electrons and ions obtain a similar amount of energy during asymmetric reconnection. [1] J. Yoo et al., accepted for a publication in J. Geophys. Res. [2] J. Yoo et al., Phys. Plasmas 21, 055706 (2014). [3] T. Phan et al., Geophys. Res. Lett. 40, 4475 (2013). [4] M. Yamada et al., Nat. Comms. 5, 4474 (2014).

Watching excitons move: the time-dependent transition density matrix

NASA Astrophysics Data System (ADS)

Ullrich, Carsten

2012-02-01

Time-dependent density-functional theory allows one to calculate excitation energies and the associated transition densities in principle exactly. The transition density matrix (TDM) provides additional information on electron-hole localization and coherence of specific excitations of the many-body system. We have extended the TDM concept into the real-time domain in order to visualize the excited-state dynamics in conjugated molecules. The time-dependent TDM is defined as an implicit density functional, and can be approximately obtained from the time-dependent Kohn-Sham orbitals. The quality of this approximation is assessed in simple model systems. A computational scheme for real molecular systems is presented: the time-dependent Kohn-Sham equations are solved with the OCTOPUS code and the time-dependent Kohn-Sham TDM is calculated using a spatial partitioning scheme. The method is applied to show in real time how locally created electron-hole pairs spread out over neighboring conjugated molecular chains. The coupling mechanism, electron-hole coherence, and the possibility of charge separation are discussed.

Edge Stabilized Ribbon (ESR); Stress, Dislocation Density and Electronic Performance

NASA Technical Reports Server (NTRS)

Sachs, E. M.

1984-01-01

The edge stabilized ribbon (ESR) silicon ribbon was grown in widths of 1, 2.2 and 4.0 inches at speeds ranging from .6 to 7 in/min, which result in ribbon thicknesses of 5 to 400 microns. One of the primary problems remaining in ESR growth is that of thermally induced mechanical stresses. This problem is manifested as ribbon with a high degree of residual stress or as ribbon with buckled ribbon. Thermal stresses result in a high dislocation density in the grown material, resulting in compromised electronic performance. Improvements in ribbon flatness were accomplished by modification of the ribbon cooling profile. Ribbon flatness and other experimental observations of ESR ribbon are discussed. Laser scanner measurements show a good correlation between diffusion length and dislocation density which indicates that the high dislocation densities are the primary cause of the poor current performance of ESR materials. Dislocation densities were reduced and improved electronic performance resulted. Laser scanner data on new and old material are presented.

A tale of two theories: How the adiabatic response and ULF waves affect relativistic electrons

NASA Astrophysics Data System (ADS)

Green, J. C.; Kivelson, M. G.

2001-11-01

Using data from the Comprehensive Energetic Particle and Pitch Angle Distribution (CEPPAD)-High Sensitivity Telescope (HIST) instrument on the Polar spacecraft and ground magnetometer data from the 210 meridian magnetometer chain, we test the ULF wave drift resonance theory proposed to explain relativistic electron phase space density enhancements. We begin by investigating changes in electron flux due to the ``Dst effect.'' The Dst effect refers to the adiabatic response of relativistic electrons to changes in the magnetic field characterized by the Dst index. The Dst effect, assuming no loss or addition of new electrons, produces reversible order of magnitude changes in relativistic electrons flux measured at fixed energy, but it cannot account for the flux enhancement that occurs in the recovery phase of most storms. Liouville's theorem states that phase space density expressed in terms of constant adiabatic invariants is unaffected by adiabatic field changes and thus is insensitive to the Dst effect. It is therefore useful to express flux measurements in terms of phase space densities at constant first, second and third adiabatic invariants. The phase space density is determined from the CEPPAD-HIST electron detector that measures differential directional flux of electrons from 0.7 to 9 MeV and the Tsyganenko 96 field model. The analysis is done for January to June 1997. The ULF wave drift resonance theory that we test proposes that relativistic electrons are accelerated by an m=2 toroidal or poloidal mode wave whose frequency equals the drift frequency of the electron. The theory is tested by comparing the relativistic electron phase space densities to wave power determined at three ground stations with L* values of 4.0, 5.7 and 6.2. Comparison of the wave data to the phase space densities shows that five out of nine storm events are consistent with the ULF wave drift resonance mechanism, three out of nine give ambiguous support to the model, and one event has high ULF wave power at the drift frequency of the electrons but no corresponding phase space density enhancement suggesting that ULF wave power alone is not sufficient to cause an electron response. Two explanations of the anomalous event are investigated including excessive loss of electrons to the magnetopause and wave duration.

Fabrication and characterisation of phantom material made of Tannin-added Rhizophora spp. particleboards for photon and electron beams

NASA Astrophysics Data System (ADS)

Yusof, M. F. Mohd; Hamid, P. N. K. Abd; Tajuddin, A. A.; Hashim, R.; Bauk, S.; Isa, N. Mohd; Isa, M. J. Md

2017-05-01

Particleboards made of Rhizophora spp. with addition of tannin adhesive were fabricated at target density of 1.0 g/cm3. The physical and mechanical properties of the particleboards including internal bond strength (IB) and modulus of rupture (MOR) were measured based on Japanese Industrial Standards (JIS A-5908). The characterisation of the particleboards including the effective atomic number, CT number and relative electron density were determined and compared to water. The mass attenuation coefficient of the particleboards were measured and compared to the calculated value of water using photon cross-section database (XCOM). The results showed that the physical and mechanical properties of the particleboards complied with Type 13 and 18 of JIS A-5908. The values of effective atomic number, CT number and relative electron density were also close to the value of water. The value of mass attenuation coefficients of the particleboards showed good agreement with water (XCOM) at low and high energy photon indicated by the χ2 values.

Two-component density functional theory calculations of positron lifetimes for small vacancy clusters in silicon

NASA Astrophysics Data System (ADS)

Makhov, D. V.; Lewis, Laurent J.

2005-05-01

The positron lifetimes for various vacancy clusters in silicon are calculated within the framework of the two-component electron-positron density functional theory. The effect of the trapped positron on the electron density and on the relaxation of the structure is investigated. Our calculations show that, contrary to the usual assumption, the positron-induced forces do not compensate in general for electronic inward forces. Thus, geometry optimization is required in order to determine positron lifetime accurately. For the monovacancy and the divacancy, the results of our calculations are in good agreement with the experimental positron lifetimes, suggesting that this approach gives good estimates of positron lifetimes for larger vacancy clusters, required for their correct identification with positron annihilation spectroscopy. As an application, our calculations show that fourfold trivacancies and symmetric fourfold tetravacancies have positron lifetimes similar to monovacancies and divacancies, respectively, and can thus be confused in the interpretation of positron annihilation experiments.

DFT study of CdS-PVA film

NASA Astrophysics Data System (ADS)

Bala, Vaneeta; Tripathi, S. K.; Kumar, Ranjan

2015-02-01

Density functional theory has been applied to study cadmium sulphide-polyvinyl alcohol nanocomposite film. Structural models of two isotactic-polyvinyl alcohol (I-PVA) chains around one cadmium sulphide nanoparticle is considered in which each chain consists three monomer units of [-(CH2CH(OH))-]. All of the hydroxyl groups in I-PVA chains are directed to cadmium sulphide nanoparticle. Electronic and structural properties are investigated using ab-intio density functional code, SIESTA. Structural optimizations are done using local density approximations (LDA). The exchange correlation functional of LDA is parameterized by the Ceperley-Alder (CA) approach. The core electrons are represented by improved Troulier-Martins pseudopotentials. Densities of states clearly show the semiconducting nature of cadmium sulphide polyvinyl alcohol nanocomposite.

A high density two-dimensional electron gas in an oxide heterostructure on Si (001)

NASA Astrophysics Data System (ADS)

Jin, E. N.; Kornblum, L.; Kumah, D. P.; Zou, K.; Broadbridge, C. C.; Ngai, J. H.; Ahn, C. H.; Walker, F. J.

2014-11-01

We present the growth and characterization of layered heterostructures comprised of LaTiO3 and SrTiO3 epitaxially grown on Si (001). Magnetotransport measurements show that the sheet carrier densities of the heterostructures scale with the number of LaTiO3/SrTiO3 interfaces, consistent with the presence of an interfacial 2-dimensional electron gas (2DEG) at each interface. Sheet carrier densities of 8.9 × 1014 cm-2 per interface are observed. Integration of such high density oxide 2DEGs on silicon provides a bridge between the exceptional properties and functionalities of oxide 2DEGs and microelectronic technologies.

Definition of current density in the presence of a non-local potential.

PubMed

Li, Changsheng; Wan, Langhui; Wei, Yadong; Wang, Jian

2008-04-16

In the presence of a non-local potential arising from electron-electron interaction, the conventional definition of current density J(c) = (e/2m)([(p-eA)ψ](*)ψ-ψ(*)[(p-eA)ψ]) cannot satisfy the condition of current conservation, i.e., [Formula: see text] in the steady state. In order to solve this problem, we give a new definition of current density including the contribution due to the non-local potential. We show that the current calculated based on the new definition of current density conserves the current and is the same as that obtained from the Landauer-Büttiker formula. Examples are given to demonstrate our results.

Resonance of relativistic electrons with electromagnetic ion cyclotron waves

DOE PAGES

Denton, R. E.; Jordanova, V. K.; Bortnik, J.

2015-06-29

Relativistic electrons have been thought to more easily resonate with electromagnetic ion cyclotron EMIC waves if the total density is large. We show that, for a particular EMIC mode, this dependence is weak due to the dependence of the wave frequency and wave vector on the density. A significant increase in relativistic electron minimum resonant energy might occur for the H band EMIC mode only for small density, but no changes in parameters significantly decrease the minimum resonant energy from a nominal value. The minimum resonant energy depends most strongly on the thermal velocity associated with the field line motionmore » of the hot ring current protons that drive the instability. High density due to a plasmasphere or plasmaspheric plume could possibly lead to lower minimum resonance energy by causing the He band EMIC mode to be dominant. We demonstrate these points using parameters from a ring current simulation.« less

Characterizing Bonding Patterns in Diradicals and Triradicals by Density-Based Wave Function Analysis: A Uniform Approach.

PubMed

Orms, Natalie; Rehn, Dirk R; Dreuw, Andreas; Krylov, Anna I

2018-02-13

Density-based wave function analysis enables unambiguous comparisons of the electronic structure computed by different methods and removes ambiguity of orbital choices. We use this tool to investigate the performance of different spin-flip methods for several prototypical diradicals and triradicals. In contrast to previous calibration studies that focused on energy gaps between high- and low spin-states, we focus on the properties of the underlying wave functions, such as the number of effectively unpaired electrons. Comparison of different density functional and wave function theory results provides insight into the performance of the different methods when applied to strongly correlated systems such as polyradicals. We show that canonical molecular orbitals for species like large copper-containing diradicals fail to correctly represent the underlying electronic structure due to highly non-Koopmans character, while density-based analysis of the same wave function delivers a clear picture of the bonding pattern.

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.

Analysis of microscopic parameters of surface charging in polymer caused by defocused electron beam irradiation.

PubMed

Liu, Jing; Zhang, Hai-Bo

2014-12-01

The relationship between microscopic parameters and polymer charging caused by defocused electron beam irradiation is investigated using a dynamic scattering-transport model. The dynamic charging process of an irradiated polymer using a defocused 30 keV electron beam is conducted. In this study, the space charge distribution with a 30 keV non-penetrating e-beam is negative and supported by some existing experimental data. The internal potential is negative, but relatively high near the surface, and it decreases to a maximum negative value at z=6 μm and finally tend to 0 at the bottom of film. The leakage current and the surface potential behave similarly, and the secondary electron and leakage currents follow the charging equilibrium condition. The surface potential decreases with increasing beam current density, trap concentration, capture cross section, film thickness and electron-hole recombination rate, but with decreasing electron mobility and electron energy. The total charge density increases with increasing beam current density, trap concentration, capture cross section, film thickness and electron-hole recombination rate, but with decreasing electron mobility and electron energy. This study shows a comprehensive analysis of microscopic factors of surface charging characteristics in an electron-based surface microscopy and analysis. Copyright © 2014 Elsevier Ltd. All rights reserved.

Electron-acoustic solitons and double layers in the inner magnetosphere: ELECTRON-ACOUSTIC SOLITONS

DOE PAGES

Vasko, I. Y.; Agapitov, O. V.; Mozer, F. S.; ...

2017-05-28

The Van Allen Probes observe generally two types of electrostatic solitary waves (ESW) contributing to the broadband electrostatic wave activity in the nightside inner magnetosphere. ESW with symmetric bipolar parallel electric field are electron phase space holes. The nature of ESW with asymmetric bipolar (and almost unipolar) parallel electric field has remained puzzling. To address their nature, we consider a particular event observed by Van Allen Probes to argue that during the broadband wave activity electrons with energy above 200 eV provide the dominant contribution to the total electron density, while the density of cold electrons (below a few eV)more » is less than a few tenths of the total electron density. We show that velocities of the asymmetric ESW are close to velocity of electron-acoustic waves (existing due to the presence of cold and hot electrons) and follow the Korteweg-de Vries (KdV) dispersion relation derived for the observed plasma conditions (electron energy spectrum is a power law between about 100 eV and 10 keV and Maxwellian above 10 keV). The ESW spatial scales are in general agreement with the KdV theory. We interpret the asymmetric ESW in terms of electron-acoustic solitons and double layers (shocks waves).« less

Electron-acoustic solitons and double layers in the inner magnetosphere: ELECTRON-ACOUSTIC SOLITONS

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

Vasko, I. Y.; Agapitov, O. V.; Mozer, F. S.

The Van Allen Probes observe generally two types of electrostatic solitary waves (ESW) contributing to the broadband electrostatic wave activity in the nightside inner magnetosphere. ESW with symmetric bipolar parallel electric field are electron phase space holes. The nature of ESW with asymmetric bipolar (and almost unipolar) parallel electric field has remained puzzling. To address their nature, we consider a particular event observed by Van Allen Probes to argue that during the broadband wave activity electrons with energy above 200 eV provide the dominant contribution to the total electron density, while the density of cold electrons (below a few eV)more » is less than a few tenths of the total electron density. We show that velocities of the asymmetric ESW are close to velocity of electron-acoustic waves (existing due to the presence of cold and hot electrons) and follow the Korteweg-de Vries (KdV) dispersion relation derived for the observed plasma conditions (electron energy spectrum is a power law between about 100 eV and 10 keV and Maxwellian above 10 keV). The ESW spatial scales are in general agreement with the KdV theory. We interpret the asymmetric ESW in terms of electron-acoustic solitons and double layers (shocks waves).« less

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

Parkin, William M.; Balan, Adrian; Liang, Liangbo

Here, we report how the presence of electron-beam-induced sulfur vacancies affects first-order Raman modes and correlate the effects with the evolution of the in situ transmission-electron microscopy (TEM) two-terminal conductivity of monolayer MoS 2 under electron irradiation. We observe a redshift in the E Raman peak and a less pronounced blueshift in the A' 1 peak with increasing electron dose. Using energy-dispersive X-ray spectroscopy (EDS), we show that irradiation causes partial removal of sulfur and correlate the dependence of the Raman peak shifts with S vacancy density (a few %), which is confirmed by first-principles density functional theory calculations. Inmore » situ device current measurements show exponential decrease in channel current upon irradiation. Our analysis demonstrates that the observed frequency shifts are intrinsic properties of the defective systems and that Raman spectroscopy can be used as a quantitative diagnostic tool to characterize MoS 2-based transport channels.« less

Observation of an abrupt electron heating mode transition in capacitive single radio frequency discharges

NASA Astrophysics Data System (ADS)

Wilczek, Sebastian; Trieschmann, Jan; Schulze, Julian; Brinkmann, Ralf Peter; Mussenbrock, Thomas; Derzsi, Aranka; Korolov, Ihor; Donkó, Zoltan

2013-09-01

The electron heating in capacitive discharges at very low pressures (~1 Pa) is dominated by stochastic heating. In this regime electrons are accelerated by the oscillating sheaths, traverse through the plasma bulk and interact with the opposite sheath. By varying the driving frequency or the gap size of the discharge, energetic electrons reach the sheath edge at different temporal phases, i.e., the collapsing or expanding phase, or the moment of minimum sheath width. This work reports numerical experiments based on Particle-In-Cell simulations which show that at certain frequencies the discharge switches abruptly from a low density mode in a high density mode. The inverse transition is also abrupt, but shows a significant hysteresis. This behavior is explained by the complex interaction of the bulk and the sheath. This work is supported by the German Research Foundation in the frame of TRR 87.

Effect of partially ionized impurities and radiation on the effective critical electric field for runaway generation

NASA Astrophysics Data System (ADS)

Hesslow, L.; Embréus, O.; Wilkie, G. J.; Papp, G.; Fülöp, T.

2018-07-01

We derive a formula for the effective critical electric field for runaway generation and decay that accounts for the presence of partially ionized impurities in combination with synchrotron and bremsstrahlung radiation losses. We show that the effective critical field is drastically larger than the classical Connor–Hastie field, and even exceeds the value obtained by replacing the free electron density by the total electron density (including both free and bound electrons). Using a kinetic equation solver with an inductive electric field, we show that the runaway current decay after an impurity injection is expected to be linear in time and proportional to the effective critical electric field in highly inductive tokamak devices. This is relevant for the efficacy of mitigation strategies for runaway electrons since it reduces the required amount of injected impurities to achieve a certain current decay rate.

Spatially resolved density and ionization measurements of shocked foams using x-ray fluorescence

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

MacDonald, M. J.; Keiter, P. A.; Montgomery, D. S.

2016-09-28

We present experiments at the Trident laser facility demonstrating the use of x-ray fluorescence (XRF) to simultaneously measure density, ionization state populations, and electron temperature in shocked foams. An imaging x-ray spectrometer obtained spatially resolved measurements of Ti K-α emission. Density profiles were measured from K-α intensity. Ti ionization state distributions and electron temperatures were inferred by fitting K-α spectra to spectra from CRETIN simulations. This work shows that XRF provides a powerful tool to complement other diagnostics to make equation of state measurements of shocked materials containing a suitable tracer element.

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.

Fragment-orbital tunneling currents and electronic couplings for analysis of molecular charge-transfer systems.

PubMed

Hwang, Sang-Yeon; Kim, Jaewook; Kim, Woo Youn

2018-04-04

In theoretical charge-transfer research, calculation of the electronic coupling element is crucial for examining the degree of the electronic donor-acceptor interaction. The tunneling current (TC), representing the magnitudes and directions of electron flow, provides a way of evaluating electronic couplings, along with the ability of visualizing how electrons flow in systems. Here, we applied the TC theory to π-conjugated organic dimer systems, in the form of our fragment-orbital tunneling current (FOTC) method, which uses the frontier molecular-orbitals of system fragments as diabatic states. For a comprehensive test of FOTC, we assessed how reasonable the computed electronic couplings and the corresponding TC densities are for the hole- and electron-transfer databases HAB11 and HAB7. FOTC gave 12.5% mean relative unsigned error with regard to the high-level ab initio reference. The shown performance is comparable with that of fragment-orbital density functional theory, which gave the same error by 20.6% or 13.9% depending on the formulation. In the test of a set of nucleobase π stacks, we showed that the original TC expression is also applicable to nondegenerate cases under the condition that the overlap between the charge distributions of diabatic states is small enough to offset the energy difference. Lastly, we carried out visual analysis on the FOTC densities of thiophene dimers with different intermolecular alignments. The result depicts an intimate topological connection between the system geometry and electron flow. Our work provides quantitative and qualitative grounds for FOTC, showing it to be a versatile tool in characterization of molecular charge-transfer systems.

Insights into neutrino decoupling gleaned from considerations of the role of electron mass

NASA Astrophysics Data System (ADS)

Grohs, E.; Fuller, George M.

2017-10-01

We present calculations showing how electron rest mass influences entropy flow, neutrino decoupling, and Big Bang Nucleosynthesis (BBN) in the early universe. To elucidate this physics and especially the sensitivity of BBN and related epochs to electron mass, we consider a parameter space of rest mass values larger and smaller than the accepted vacuum value. Electromagnetic equilibrium, coupled with the high entropy of the early universe, guarantees that significant numbers of electron-positron pairs are present, and dominate over the number of ionization electrons to temperatures much lower than the vacuum electron rest mass. Scattering between the electrons-positrons and the neutrinos largely controls the flow of entropy from the plasma into the neutrino seas. Moreover, the number density of electron-positron-pair targets can be exponentially sensitive to the effective in-medium electron mass. This entropy flow influences the phasing of scale factor and temperature, the charged current weak-interaction-determined neutron-to-proton ratio, and the spectral distortions in the relic neutrino energy spectra. Our calculations show the sensitivity of the physics of this epoch to three separate effects: finite electron mass, finite-temperature quantum electrodynamic (QED) effects on the plasma equation of state, and Boltzmann neutrino energy transport. The ratio of neutrino to plasma-component energy scales manifests in Cosmic Microwave Background (CMB) observables, namely the baryon density and the radiation energy density, along with the primordial helium and deuterium abundances. Our results demonstrate how the treatment of in-medium electron mass (i.e., QED effects) could translate into an important source of uncertainty in extracting neutrino and beyond-standard-model physics limits from future high-precision CMB data.

Many-body Effects in a Laterally Inhomogeneous Semiconductor Quantum Well

NASA Technical Reports Server (NTRS)

Ning, Cun-Zheng; Li, Jian-Zhong; Biegel, Bryan A. (Technical Monitor)

2002-01-01

Many body effects on conduction and diffusion of electrons and holes in a semiconductor quantum well are studied using a microscopic theory. The roles played by the screened Hartree-Fock (SHE) terms and the scattering terms are examined. It is found that the electron and hole conductivities depend only on the scattering terms, while the two-component electron-hole diffusion coefficients depend on both the SHE part and the scattering part. We show that, in the limit of the ambipolax diffusion approximation, however, the diffusion coefficients for carrier density and temperature are independent of electron-hole scattering. In particular, we found that the SHE terms lead to a reduction of density-diffusion coefficients and an increase in temperature-diffusion coefficients. Such a reduction or increase is explained in terms of a density-and temperature dependent energy landscape created by the bandgap renormalization.

Coincident observations of ionospheric troughs and the equatorial plasmapause

NASA Technical Reports Server (NTRS)

Grebowsky, J. M.; Maynard, N. C.; Tulunay, Y. K.; Lanzerotti, L. J.

1976-01-01

Electron-density observations made in the topside ionosphere by the Ariel 4 and Isis 2 satellites are examined in conjunction with results obtained by Explorer 45 when it traversed the near-equatorial plasmapause with one hour (both UT and MLT) of the Ariel and Isis traversals of the same L coordinate. Both dusk and night observations are analyzed, and an attempt is made to show that depressions in ionospheric electron density occur in the vicinity of the plasmapause field line. It is concluded that the electron distributions observed in the electron-density troughs at 550 km near dusk by Ariel and at 1400 km near midnight by Isis do not always parallel variations in the light-ion distribution inferred from the Explorer plasmapause traversals and that there appears to be no specific feature of the main ionospheric trough which can be used to identify the plasmapause field line except in a statistical sense.

Raman shifts in electron-irradiated monolayer MoS 2

DOE PAGES

Parkin, William M.; Balan, Adrian; Liang, Liangbo; ...

2016-03-21

Here, we report how the presence of electron-beam-induced sulfur vacancies affects first-order Raman modes and correlate the effects with the evolution of the in situ transmission-electron microscopy (TEM) two-terminal conductivity of monolayer MoS 2 under electron irradiation. We observe a redshift in the E Raman peak and a less pronounced blueshift in the A' 1 peak with increasing electron dose. Using energy-dispersive X-ray spectroscopy (EDS), we show that irradiation causes partial removal of sulfur and correlate the dependence of the Raman peak shifts with S vacancy density (a few %), which is confirmed by first-principles density functional theory calculations. Inmore » situ device current measurements show exponential decrease in channel current upon irradiation. Our analysis demonstrates that the observed frequency shifts are intrinsic properties of the defective systems and that Raman spectroscopy can be used as a quantitative diagnostic tool to characterize MoS 2-based transport channels.« less

Hot-electron transfer in quantum-dot heterojunction films.

PubMed

Grimaldi, Gianluca; Crisp, Ryan W; Ten Brinck, Stephanie; Zapata, Felipe; van Ouwendorp, Michiko; Renaud, Nicolas; Kirkwood, Nicholas; Evers, Wiel H; Kinge, Sachin; Infante, Ivan; Siebbeles, Laurens D A; Houtepen, Arjan J

2018-06-13

Thermalization losses limit the photon-to-power conversion of solar cells at the high-energy side of the solar spectrum, as electrons quickly lose their energy relaxing to the band edge. Hot-electron transfer could reduce these losses. Here, we demonstrate fast and efficient hot-electron transfer between lead selenide and cadmium selenide quantum dots assembled in a quantum-dot heterojunction solid. In this system, the energy structure of the absorber material and of the electron extracting material can be easily tuned via a variation of quantum-dot size, allowing us to tailor the energetics of the transfer process for device applications. The efficiency of the transfer process increases with excitation energy as a result of the more favorable competition between hot-electron transfer and electron cooling. The experimental picture is supported by time-domain density functional theory calculations, showing that electron density is transferred from lead selenide to cadmium selenide quantum dots on the sub-picosecond timescale.

Numerical simulation of offset-drain amorphous oxide-based thin-film transistors

NASA Astrophysics Data System (ADS)

Jeong, Jaewook

2016-11-01

In this study, we analyzed the electrical characteristics of amorphous indium-gallium-zinc-oxide (a-IGZO) thin-film transistors (TFTs) with an offset-drain structure by technology computer aided design (TCAD) simulation. When operating in a linear region, an enhancement-type TFT shows poor field-effect mobility because most conduction electrons are trapped in acceptor-like defects in an offset region when the offset length (L off) exceeds 0.5 µm, whereas a depletion-type TFT shows superior field-effect mobility owing to the high free electron density in the offset region compared with the trapped electron density. When operating in the saturation region, both types of TFTs show good field-effect mobility comparable to that of a reference TFT with a large gate overlap. The underlying physics of the depletion and enhancement types of offset-drain TFTs are systematically analyzed.

Relativistic high-current electron-beam stopping-power characterization in solids and plasmas: collisional versus resistive effects.

PubMed

Vauzour, B; Santos, J J; Debayle, A; Hulin, S; Schlenvoigt, H-P; Vaisseau, X; Batani, D; Baton, S D; Honrubia, J J; Nicolaï, Ph; Beg, F N; Benocci, R; Chawla, S; Coury, M; Dorchies, F; Fourment, C; d'Humières, E; Jarrot, L C; McKenna, P; Rhee, Y J; Tikhonchuk, V T; Volpe, L; Yahia, V

2012-12-21

We present experimental and numerical results on intense-laser-pulse-produced fast electron beams transport through aluminum samples, either solid or compressed and heated by laser-induced planar shock propagation. Thanks to absolute K(α) yield measurements and its very good agreement with results from numerical simulations, we quantify the collisional and resistive fast electron stopping powers: for electron current densities of ≈ 8 × 10(10) A/cm(2) they reach 1.5 keV/μm and 0.8 keV/μm, respectively. For higher current densities up to 10(12)A/cm(2), numerical simulations show resistive and collisional energy losses at comparable levels. Analytical estimations predict the resistive stopping power will be kept on the level of 1 keV/μm for electron current densities of 10(14)A/cm(2), representative of the full-scale conditions in the fast ignition of inertially confined fusion targets.

Generation of high-power, tunable terahertz radiation from laser interaction with a relativistic electron beam

DOE PAGES

Zhang, Zhen; Yan, Lixin; Du, Yingchao; ...

2017-05-01

We propose a method based on the slice energy spread modulation to generate strong subpicosecond density bunching in high-intensity relativistic electron beams. A laser pulse with periodic intensity envelope is used to modulate the slice energy spread of the electron beam, which can then be converted into density modulation after a dispersive section. It is found that the double-horn slice energy distribution of the electron beam induced by the laser modulation is very effective to increase the density bunching. Since the modulation is performed on a relativistic electron beam, the process does not suffer from strong space charge force ormore » coupling between phase spaces, so that it is straightforward to preserve the beam quality for terahertz (THz) radiation and other applications. We show in both theory and simulations that the tunable radiation from the beam can cover the frequency range of 1 - 10 THz with high power and narrow-band spectra.« less

Temperature and density evolution during decay in a 2.45 GHz hydrogen electron cyclotron resonance plasma: off-resonant and resonant cases.

PubMed

Cortázar, O D; Megía-Macías, A; Vizcaíno-de-Julián, A

2013-09-01

Time resolved electron temperature and density measurements during the decay stage in a hydrogen electron cyclotron resonance (ECR) plasma are presented for a resonance and off-resonance magnetic field configurations. The measurements are conducted on a ECR plasma generator excited at 2.45 GHz denominated test-bench for ion-sources plasma studies at ESS Bilbao. The plasma parameters evolution is studied by Langmuir probe diagnostic with synchronized sample technique developed for repetitive pulsed plasmas with a temporal resolution of 200 ns in typical decay processes of about 40 μs. An afterglow transient is clearly observed in the reflected microwave power signal from the plasma. Simultaneously, the electron temperature evolution shows rebounding peaks that may be related to the interplay between density drop and microwave coupling with deep impact on the Electron Energy Distribution Function. The correlation of such structures with the plasma absorbed power and the coupling quality is also reported.

Trains of electron micro-bunches in plasma wake-field acceleration

NASA Astrophysics Data System (ADS)

Lécz, Zsolt; Andreev, Alexander; Konoplev, Ivan; Seryi, Andrei; Smith, Jonathan

2018-07-01

Plasma-based charged particle accelerators have been intensively investigated in the past three decades due to their capability to open up new horizons in accelerator science and particle physics yielding electric field accelerating gradient more than three orders of magnitudes higher than in conventional devices. At the current stage the most advanced and reliable mechanism for accelerating electrons is based on the propagation of an intense laser pulse or a relativistic electron beam in a low density gaseous target. In this paper we concentrate on the electron beam-driven plasma wake-field acceleration and demonstrate using 3D PiC simulations that a train of electron micro-bunches with ∼10 fs period can be generated behind the driving beam propagating in a density down-ramp. We will discuss the conditions and properties of the micro-bunches generated aiming at understanding and study of multi-bunch mechanism of injection. It is show that the periodicity and duration of micro-bunches can be controlled by adjusting the plasma density gradient and driving beam charge.

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.

Exciton-phonon cooperative mechanism of the triple-q charge-density-wave and antiferroelectric electron polarization in TiSe2

NASA Astrophysics Data System (ADS)

Kaneko, Tatsuya; Ohta, Yukinori; Yunoki, Seiji

2018-04-01

We investigate the microscopic mechanisms of the charge-density-wave (CDW) formation in a monolayer TiSe2 using a realistic multiorbital d -p model with electron-phonon coupling and intersite Coulomb (excitonic) interactions. First, we estimate the tight-binding bands of Ti 3 d and Se 4 p orbitals in the monolayer TiSe2 on the basis of the first-principles band-structure calculations. We thereby show orbital textures of the undistorted band structure near the Fermi level. Next, we derive the electron-phonon coupling using the tight-binding approximation and show that the softening occurs in the transverse phonon mode at the M point of the Brillouin zone. The stability of the triple-q CDW state is thus examined to show that the transverse phonon modes at the M1, M2, and M3 points are frozen simultaneously. Then, we introduce the intersite Coulomb interactions between the nearest-neighbor Ti and Se atoms that lead to the excitonic instability between the valence Se 4 p and conduction Ti 3 d bands. Treating the intersite Coulomb interactions in the mean-field approximation, we show that the electron-phonon and excitonic interactions cooperatively stabilize the triple-q CDW state in TiSe2. We also calculate a single-particle spectrum in the CDW state and reproduce the band folding spectra observed in photoemission spectroscopies. Finally, to clarify the nature of the CDW state, we examine the electronic charge density distribution and show that the CDW state in TiSe2 is of a bond type and induces a vortexlike antiferroelectric polarization in the kagome network of Ti atoms.

Electron-impact vibrational excitation of the hydroxyl radical in the nighttime upper atmosphere

NASA Astrophysics Data System (ADS)

Campbell, Laurence; Brunger, Michael J.

2018-02-01

Chemical processes produce vibrationally excited hydroxyl (OH) in a layer centred at an altitude of about 87 km in the Earth's atmosphere. Observations of this layer are used to deduce temperatures in the mesosphere and to observe the passage of atmospheric gravity waves. Due to the low densities and energies at night of electrons at the relevant altitude, it is not expected that electron-impact excitation of OH would be significant. However, there are unexplained characteristics of OH densities and radiative emissions that might be explained by electron impact. These are measurements of higher than expected densities of OH above 90 km and of emissions at higher energies that cannot be explained by the chemical production processes. This study simulates the role of electron impact in these processes, using theoretical cross sections for electron-impact excitation of OH. The simulations show that electron impact, even in a substantial aurora, cannot fully explain these phenomena. However, in the process of this investigation, apparent inconsistencies in the theoretical cross sections and reaction rates were found, indicating that measurements of electron-impact excitation of OH are needed to resolve these problems and scale the theoretical predictions to allow more accurate simulations.

Improving oxidation resistance and thermal insulation of thermal barrier coatings by intense pulsed electron beam irradiation

NASA Astrophysics Data System (ADS)

Mei, Xianxiu; Liu, Xiaofei; Wang, Cunxia; Wang, Younian; Dong, Chuang

2012-12-01

In this paper, intense pulsed electron beam was used for the irradiation treatment of 6-8% Y2O3-stablized ZrO2 thermal barrier coating prepared by electron beam-physical vapor deposition to achieve the "sealing" of columnar crystals, thus improving their thermal insulation properties and high temperature oxidation resistance. The electron beam parameters used were: pulse duration 200 μs, electron voltage 15 kV, energy density 3, 5, 8, 15, 20 J/cm2, and pulsed numbers 30. 1050 °C cyclic oxidation and static oxidation experiments were used for the research on oxidation resistance of the coatings. When the energy density of the electron beam was larger than 8 J/cm2, ZrO2 ceramic coating surface was fully re-melted and became smooth, dense and shiny. The coating changed into a smooth polycrystalline structure, thus achieving the "sealing" effect of the columnar crystals. After irradiations with the energy density of 8-15 J/cm2, the thermally grown oxide coating thickness decreased significantly in comparison with non-irradiated coatings, showing that the re-melted coating improved the oxidation resistance of the coatings. The results of thermal diffusivity test by laser flash method showed that the thermal diffusion rate of the irradiated coating was lower than that of the coating without irradiation treatment, and the thermal insulation performance of irradiated coating was improved.

Capacitive radio frequency discharges with a single ring-shaped narrow trench of various depths to enhance the plasma density and lateral uniformity

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

Ohtsu, Y., E-mail: ohtsuy@cc.saga-u.ac.jp; Matsumoto, N.; Schulze, J.

2016-03-15

Spatial structures of the electron density and temperature in ring-shaped hollow cathode capacitive rf plasma with a single narrow trench of 2 mm width have been investigated at various trench depths of D = 5, 8, 10, 12, and 15 mm. It is found that the plasma density is increased in the presence of the trench and that the radial profile of the plasma density has a peak around the narrow hollow trench near the cathode. The density becomes uniform further away from the cathode at all trench depths, whereas the electron temperature distribution remains almost uniform. The measured radial profiles of the plasmamore » density are in good agreement with a theoretical diffusion model for all the trench depths, which explains the local density increase by a local enhancement of the electron heating. Under the conditions investigated, the trench of 10 mm depth is found to result in the highest plasma density at various axial and radial positions. The results show that the radial uniformity of the plasma density at various axial positions can be improved by using structured electrodes of distinct depths rather than planar electrodes.« less

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.

The any particle molecular orbital grid-based Hartree-Fock (APMO-GBHF) approach

NASA Astrophysics Data System (ADS)

Posada, Edwin; Moncada, Félix; Reyes, Andrés

2018-02-01

The any particle molecular orbital grid-based Hartree-Fock approach (APMO-GBHF) is proposed as an initial step to perform multi-component post-Hartree-Fock, explicitly correlated, and density functional theory methods without basis set errors. The method has been applied to a number of electronic and multi-species molecular systems. Results of these calculations show that the APMO-GBHF total energies are comparable with those obtained at the APMO-HF complete basis set limit. In addition, results reveal a considerable improvement in the description of the nuclear cusps of electronic and non-electronic densities.

Investigation of thermoelectricity in KScSn half-Heusler compound

NASA Astrophysics Data System (ADS)

Shrivastava, Deepika; Acharya, Nikita; Sanyal, Sankar P.

2018-05-01

The electronic and transport properties of KScSn half-Heusler (HH) compound have been investigated using first-principles density functional theory and semi classical Boltzmann transport theory. The electronic band structure and density of states (total and partial) show semiconducting nature of KScSn with band gap 0.48 eV which agree well with previously reported results. The transport coefficient such as electrical conductivity, Seebeck coefficient, electronic thermal conductivity and power factor as a function of chemical potential are evaluated. KScSn has high power factor for p-type doping and is a potential candidate for thermoelectric applications.

Density-functional theory based on the electron distribution on the energy coordinate

NASA Astrophysics Data System (ADS)

Takahashi, Hideaki

2018-03-01

We developed an electronic density functional theory utilizing a novel electron distribution n(ɛ) as a basic variable to compute ground state energy of a system. n(ɛ) is obtained by projecting the electron density n({\\boldsymbol{r}}) defined on the space coordinate {\\boldsymbol{r}} onto the energy coordinate ɛ specified with the external potential {\\upsilon }ext}({\\boldsymbol{r}}) of interest. It was demonstrated that the Kohn-Sham equation can also be formulated with the exchange-correlation functional E xc[n(ɛ)] that employs the density n(ɛ) as an argument. It turned out an exchange functional proposed in our preliminary development suffices to describe properly the potential energies of several types of chemical bonds with comparable accuracies to the corresponding functional based on local density approximation. As a remarkable feature of the distribution n(ɛ) it inherently involves the spatially non-local information of the exchange hole at the bond dissociation limit in contrast to conventional approximate functionals. By taking advantage of this property we also developed a prototype of the static correlation functional E sc including no empirical parameters, which showed marked improvements in describing the dissociations of covalent bonds in {{{H}}}2,{{{C}}}2{{{H}}}4 and {CH}}4 molecules.

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.

Validation of Ionosonde Electron Density Reconstruction Algorithms with IONOLAB-RAY in Central Europe

NASA Astrophysics Data System (ADS)

Gok, Gokhan; Mosna, Zbysek; Arikan, Feza; Arikan, Orhan; Erdem, Esra

2016-07-01

Ionospheric observation is essentially accomplished by specialized radar systems called ionosondes. The time delay between the transmitted and received signals versus frequency is measured by the ionosondes and the received signals are processed to generate ionogram plots, which show the time delay or reflection height of signals with respect to transmitted frequency. The critical frequencies of ionospheric layers and virtual heights, that provide useful information about ionospheric structurecan be extracted from ionograms . Ionograms also indicate the amount of variability or disturbances in the ionosphere. With special inversion algorithms and tomographical methods, electron density profiles can also be estimated from the ionograms. Although structural pictures of ionosphere in the vertical direction can be observed from ionosonde measurements, some errors may arise due to inaccuracies that arise from signal propagation, modeling, data processing and tomographic reconstruction algorithms. Recently IONOLAB group (www.ionolab.org) developed a new algorithm for effective and accurate extraction of ionospheric parameters and reconstruction of electron density profile from ionograms. The electron density reconstruction algorithm applies advanced optimization techniques to calculate parameters of any existing analytical function which defines electron density with respect to height using ionogram measurement data. The process of reconstructing electron density with respect to height is known as the ionogram scaling or true height analysis. IONOLAB-RAY algorithm is a tool to investigate the propagation path and parameters of HF wave in the ionosphere. The algorithm models the wave propagation using ray representation under geometrical optics approximation. In the algorithm , the structural ionospheric characteristics arerepresented as realistically as possible including anisotropicity, inhomogenity and time dependence in 3-D voxel structure. The algorithm is also used for various purposes including calculation of actual height and generation of ionograms. In this study, the performance of electron density reconstruction algorithm of IONOLAB group and standard electron density profile algorithms of ionosondes are compared with IONOLAB-RAY wave propagation simulation in near vertical incidence. The electron density reconstruction and parameter extraction algorithms of ionosondes are validated with the IONOLAB-RAY results both for quiet anddisturbed ionospheric states in Central Europe using ionosonde stations such as Pruhonice and Juliusruh . It is observed that IONOLAB ionosonde parameter extraction and electron density reconstruction algorithm performs significantly better compared to standard algorithms especially for disturbed ionospheric conditions. IONOLAB-RAY provides an efficient and reliable tool to investigate and validate ionosonde electron density reconstruction algorithms, especially in determination of reflection height (true height) of signals and critical parameters of ionosphere. This study is supported by TUBITAK 114E541, 115E915 and Joint TUBITAK 114E092 and AS CR 14/001 projects.

Spacecraft surface charging within geosynchronous orbit observed by the Van Allen Probes

DOE PAGES

Sarno-Smith, Lois K.; Larsen, Brian A.; Skoug, Ruth M.; ...

2016-02-27

Using the Helium Oxygen Proton Electron (HOPE) and Electric Field and Waves (EFW) instruments from the Van Allen Probes, we explored the relationship between electron energy fluxes in the eV and keV ranges and spacecraft surface charging. We present statistical results on spacecraft charging within geosynchronous orbit by L and MLT. An algorithm to extract the H+ charging line in the HOPE instrument data was developed to better explore intense charging events. Also, this study explored how spacecraft potential relates to electron number density, electron pressure, electron temperature, thermal electron current, and low-energy ion density between 1 and 210 eV.more » It is demonstrated that it is imperative to use both EFW potential measurements and the HOPE instrument ion charging line for examining times of extreme spacecraft charging of the Van Allen Probes. The results of this study show that elevated electron energy fluxes and high-electron pressures are present during times of spacecraft charging but these same conditions may also occur during noncharging times. Furthermore, we also show noneclipse significant negative charging events on the Van Allen Probes.« less

Structural and electronic properties of LaPd2As2 superconductor: First-principle calculations

NASA Astrophysics Data System (ADS)

Singh, Birender; Kumar, Pradeep

2017-05-01

In present work we have studied electronic and structural properties of superconducting LaPd2As2 compound having collapsed tetragonal structure using first-principle calculations. The band structure calculations show that the LaPd2As2 is metallic consistent with the reported experimental observation, and the density of states plots clearly shows that at the Fermi level major contribution to density of states arises from Pd 4d and As 4p states, unlike the Fe-based superconductors where major contribution at the Fermi level comes from Fe 3d states. The estimated value of electron-phonon coupling is found to be 0.37, which gives the upper bound of superconducting transition temperature of 5K, suggesting the conventional nature of this superconductor.

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.

MAVEN Observations of the Effects of Crustal Magnetic Fields on the Mars Ionosphere

NASA Astrophysics Data System (ADS)

Vogt, M. F.; Flynn, C. L.; Withers, P.; Andersson, L.; Girazian, Z.; Mitchell, D. L.; Xu, S.; Connerney, J. E. P.; Espley, J. R.

2017-12-01

Mars lacks a global intrinsic magnetic field but possesses regions of strong crustal magnetic field that influence the planetary interaction with the solar wind and affect the structure and dynamics of the ionosphere. Since entering Mars orbit in 2014, the MAVEN spacecraft has collected comprehensive measurements of the local plasma and magnetic field properties in the Martian dayside ionosphere. Here we discuss how crustal magnetic fields affect the structure, composition, and electrodynamics of the Martian ionosphere as seen by MAVEN. We present a survey of 17 months of MAVEN LPW measurements of the electron density and temperature in the dayside ionosphere and show that, above 200 km altitude, regions of strong crustal magnetic fields feature cooler electron temperatures and enhanced electron densities compared to regions with little or no crustal magnetic field. We also report on the influence of the magnetic field direction and topology on MAVEN electron density measurements in the southern crustal field areas, particularly in magnetic cusp regions. Finally, we discuss the effects of crustal magnetic fields on plasma boundaries like the ionopause, located at the top of the ionosphere and marked by a sharp and substantial gradient in the electron density.

Spin polarized and density modulated phases in symmetric electron-electron and electron-hole bilayers.

PubMed

Kumar, Krishan; Moudgil, R K

2012-10-17

We have studied symmetric electron-electron and electron-hole bilayers to explore the stable homogeneous spin phase and the feasibility of inhomogeneous charge-/spin-density ground states. The former is resolved by comparing the ground-state energies in states of different spin polarizations, while the latter is resolved by searching for a divergence in the wavevector-dependent static charge/spin susceptibility. For this endeavour, we have used the dielectric approach within the self-consistent mean-field theory of Singwi et al. We find that the inter-layer interactions tend to change an abrupt spin-polarization transition of an isolated layer into a nearly gradual one, even though the partially spin-polarized phases are not clearly stable within the accuracy of our calculation. The transition density is seen to decrease with a reduction in layer spacing, implying a suppression of spin polarization by inter-layer interactions. Indeed, the suppression shows up distinctly in the spin susceptibility computed from the spin-polarization dependence of the ground-state energy. However, below a critical layer spacing, the unpolarized liquid becomes unstable against a charge-density-wave (CDW) ground state at a density preceding full spin polarization, with the transition density for the CDW state increasing on further reduction in the layer spacing. Due to attractive e-h correlations, the CDW state is found to be more pronounced in the e-h bilayer. On the other hand, the static spin susceptibility diverges only in the long-wavelength limit, which simply represents a transition to the homogeneous spin-polarized phase.

Analysis of a non-storm time enhancement in outer belt electrons

NASA Astrophysics Data System (ADS)

Schiller, Q.; Li, X.; Godinez, H. C.; Sarris, T. E.; Tu, W.; Malaspina, D.; Turner, D. L.; Blake, J. B.; Koller, J.

2014-12-01

A high-speed solar wind stream impacted Earth's magnetosphere on January 13th, 2013, and is associated with a large enhancement (>2.5 orders) of outer radiation belt electron fluxes despite a small Dst signature (-30 nT). Fortunately, the outer belt was well sampled by a variety of missions during the event, including the Van Allen Probes, THEMIS, and the Colorado Student Space Weather Experiment (CSSWE). In-situ flux and phase space density observations are used from MagEIS (Magnetic Electron Ion Spectrometer) onboard the Van Allen Probes, REPTile (Relativistic Electron and Proton Telescope integrated little experiment) onboard CSSWE, and SST onboard THEMIS. The observations show a rapid increase in 100's keV electron fluxes, followed by a more gradual enhancement of the MeV energies. The 100's keV enhancement is associated with a substorm injection, and the futher energization to MeV energies is associated with wave activity as measured by the Van Allen Probes and THEMIS. Furthermore, the phase space density radial profiles show an acceleration region occurring between 5

Gold nanoparticles with different capping systems: an electronic and structural XAS analysis.

PubMed

López-Cartes, C; Rojas, T C; Litrán, R; Martínez-Martínez, D; de la Fuente, J M; Penadés, S; Fernández, A

2005-05-12

Gold nanoparticles (NPs) have been prepared with three different capping systems: a tetralkylammonium salt, an alkanethiol, and a thiol-derivatized neoglycoconjugate. Also gold NPs supported on a porous TiO(2) substrate have been investigated. X-ray absorption spectroscopy (XAS) has been used to determine the electronic behavior of the different capped/supported systems regarding the electron/hole density of d states. Surface and size effects, as well as the role of the microstructure, have been also studied through an exhaustive analysis of the EXAFS (extended X-ray absorption fine structure) data. Very small gold NPs functionalized with thiol-derivatized molecules show an increase in d-hole density at the gold site due to Au-S charge transfer. This effect is overcoming size effects (which lead to a slightly increase of the d-electron density) for high S:Au atomic ratios and core-shell microstructures where an atomically abrupt Au-S interface likely does not exist. It has been also shown that thiol functionalization of very small gold NPs is introducing a strong distortion as compared to fcc order. To the contrary, electron transfer from reduced support oxides to gold NPs can produce a higher increase in d-electron density at the gold site, as compared to naked gold clusters.

Study of the effect of low-power pulse laser on arc plasma and magnesium alloy target in hybrid welding by spectral diagnosis technique

NASA Astrophysics Data System (ADS)

Liu, Liming; Hao, Xinfeng

2008-10-01

In order to study the effect of laser pulses on arc plasma and target metal in the hybrid welding process, the spectra of the plasmas in the welding process of magnesium alloys are analysed in this paper. The acquisition system of plasma spectra is set up and the spectral lines of welding plasma are acquired. Compared with tungsten-inert gas (TIG) welding, the intensities of the spectral lines of magnesium increase sharply while those of Ar decrease for strong evaporation and ionization of magnesium alloys in low-power laser/arc hybrid welding. The electron temperature and density are estimated by the Boltzmann plot method and the Stark broadening effect. The result shows that the electron temperature of arc plasma in the hybrid welding process is much lower than that in TIG welding, especially in the laser beam-affected zone. In contrast, the electron density of the plasma is enhanced. The influences of laser parameters on electron temperature are also studied. The changes in electron temperature and density indicate that the effect of laser pulse on the target metal is the dominant factor influencing the electron temperature and density in low-power laser/arc hybrid welding.

The electronic structures and work functions of (100) surface of typical binary and doped REB6 single crystals

NASA Astrophysics Data System (ADS)

Liu, Hongliang; Zhang, Xin; Xiao, Yixin; Zhang, Jiuxing

2018-03-01

The density function theory been used to calculate the electronic structures of binary and doped rare earth hexaborides (REB6), which exhibits the large density of states (DOS) near Fermi level. The d orbital elections of RE element contribute the electronic states of election emission near the Fermi level, which imply that the REB6 (RE = La, Ce, Gd) with wide distribution of high density d orbital electrons could provide a lower work function and excellent emission properties. Doping RE elements into binary REB6 can adjust DOS and the position of the Fermi energy level. The calculated work functions of considered REB6 (100) surface show that the REB6 (RE = La, Ce, Gd) have lower work function and doping RE elements with active d orbital electrons can significantly reduce work function of binary REB6. The thermionic emission test results are basically accordant with the calculated value, proving the first principles calculation could provide a good theoretical guidance for the study of electron emission properties of REB6.

Investigation of the transition of multicycle AC operation in ISTTOK under edge electrode biasing

NASA Astrophysics Data System (ADS)

Malaquias, A.; Henriques, R. B.; Silva, C.; Figueiredo, H.; Nedzelskiy, I. S.; Fernandes, H.; Sharma, R.; Plyusnin, V. V.

2017-11-01

In this paper we present recent results obtained on plasma edge electrode biasing during AC discharges. The goal is to obtain experimental evidence on a number of plasma parameters that can play a role during the AC transition on the repeatability and reproducibility of AC operation. The control of the plasma density in the quiescent phase is made just before the AC transition by means of positive edge biasing leading to a transitory improved of density (30%-40%). Gas puff experiments show that the increase of background gas pressure during discharge led to a better success of the AC transition. The experimental results indicate that the increase of density during the AC transition induced by edge biasing is followed by an electron temperature drop. The drop in electron temperature leads in most cases the formation of runaway electrons. It has been observed that the runaway population during discharge flattop depends on the interplay between gas content and plasma density and temperature. The results also confirm that the correct balance of external magnetic fields is crucial during the AC transition phase where drift electron currents are formed. The results from the heavy ion beam diagnostic show that the formation of plasma current during consecutive AC transitions is asymmetric. Numerical simulations indicate that for some particular conditions this result could be reproduced from assuming the presence of two counter-currents during AC transition.

Theoretical calculation of electron-positron momentum density in YBa 2Cu 3O 7-δ

NASA Astrophysics Data System (ADS)

Massidda, S.

1990-07-01

We present calculations of the electron-positron momentum density for the high- Tc superconductor YBa 2Cu 3O 7-δ for δ=0 and for the insulating parent compound YBa 2Cu 3O 6, based on first-principle electronic structure calculations performed within the local density approximation (LDA) using the full potential linearized augmented plane wave (FLAPW) method. Our results indicate a small overlap of the positron wave function with the CuO 2 plane electrons and, as a consequence, relatively small signals due to the related Fermi surfaces. By contrast, the present calculations show, after the folding of Umklapp terms according to Lock, Crisp and West, clear Fermi surface breaks arising from the Cu-O chain bands. No general agreement with existing experiments allows a clear definition of Fermi surface structures in the latter. A comparison of the calculated momentum with the experimental two-dimensional angular correlation of annihilation radiation (2D-ACAR) recently measured in Geneva shows an overall agreement for the insulating compound, despite the spurious LDA metallic state, and possibly suggests the importance of O vacancies in experiments performed on non-stoichiometric YBa 2Cu 3O 7-δ samples.

Pressure-Dependent Electronic and Transport Properties of Bulk Platinum Oxide by Density Functional Theory

NASA Astrophysics Data System (ADS)

Kansara, Shivam; Gupta, Sanjeev K.; Sonvane, Yogesh; Nekrasov, Kirill A.; Kichigina, Natalia V.

2018-02-01

The structural, electronic, and vibrational properties of bulk platinum oxide (PtO) at compressive pressures in the interval from 0 GPa to 35 GPa are investigated using the density functional theory. The calculated electronic band structure of PtO shows poor metallicity at very low density of states on the Fermi level. However, the hybrid pseudopotential calculation yielded 0.78 eV and 1.30 eV direct band and indirect gap, respectively. Importantly, our results predict that PtO has a direct band gap within the framework of HSE06, and it prefers equally zero magnetic order at different pressures. In the Raman spectra, peaks are slightly shifted towards higher frequency with the decrease in pressure. We have also calculated the thermoelectric properties, namely the electronic thermal conductivity and electrical conductivity, with respect to temperature and thermodynamic properties such as entropy, specific heat at constant volume, enthalpy and Gibbs free energy with respect to pressure. The result shows that PtO is a promising candidate for use as a catalyst, in sensors, as a photo-cathode in water electrolysis, for thermal decomposition of inorganic salt and fuel cells.

Projected quasiparticle theory for molecular electronic structure

NASA Astrophysics Data System (ADS)

Scuseria, Gustavo E.; Jiménez-Hoyos, Carlos A.; Henderson, Thomas M.; Samanta, Kousik; Ellis, Jason K.

2011-09-01

We derive and implement symmetry-projected Hartree-Fock-Bogoliubov (HFB) equations and apply them to the molecular electronic structure problem. All symmetries (particle number, spin, spatial, and complex conjugation) are deliberately broken and restored in a self-consistent variation-after-projection approach. We show that the resulting method yields a comprehensive black-box treatment of static correlations with effective one-electron (mean-field) computational cost. The ensuing wave function is of multireference character and permeates the entire Hilbert space of the problem. The energy expression is different from regular HFB theory but remains a functional of an independent quasiparticle density matrix. All reduced density matrices are expressible as an integration of transition density matrices over a gauge grid. We present several proof-of-principle examples demonstrating the compelling power of projected quasiparticle theory for quantum chemistry.

Polyquant CT: direct electron and mass density reconstruction from a single polyenergetic source

NASA Astrophysics Data System (ADS)

Mason, Jonathan H.; Perelli, Alessandro; Nailon, William H.; Davies, Mike E.

2017-11-01

Quantifying material mass and electron density from computed tomography (CT) reconstructions can be highly valuable in certain medical practices, such as radiation therapy planning. However, uniquely parameterising the x-ray attenuation in terms of mass or electron density is an ill-posed problem when a single polyenergetic source is used with a spectrally indiscriminate detector. Existing approaches to single source polyenergetic modelling often impose consistency with a physical model, such as water-bone or photoelectric-Compton decompositions, which will either require detailed prior segmentation or restrictive energy dependencies, and may require further calibration to the quantity of interest. In this work, we introduce a data centric approach to fitting the attenuation with piecewise-linear functions directly to mass or electron density, and present a segmentation-free statistical reconstruction algorithm for exploiting it, with the same order of complexity as other iterative methods. We show how this allows both higher accuracy in attenuation modelling, and demonstrate its superior quantitative imaging, with numerical chest and metal implant data, and validate it with real cone-beam CT measurements.

Implications of the formation of small polarons in Li2O2 for Li-air batteries

NASA Astrophysics Data System (ADS)

Kang, Joongoo; Jung, Yoon Seok; Wei, Su-Huai; Dillon, Anne C.

2012-01-01

Lithium-air batteries (LABs) are an intriguing next-generation technology due to their high theoretical energy density of ˜11 kWh/kg. However, LABs are hindered by both poor rate capability and significant polarization in cell voltage, primarily due to the formation of Li2O2 in the air cathode. Here, by employing hybrid density functional theory, we show that the formation of small polarons in Li2O2 limits electron transport. Consequently, the low electron mobility μ = 10-10-10-9 cm2/V s contributes to both the poor rate capability and the polarization that limit the LAB power and energy densities. The self-trapping of electrons in the small polarons arises from the molecular nature of the conduction band states of Li2O2 and the strong spin polarization of the O 2p state. Our understanding of the polaronic electron transport in Li2O2 suggests that designing alternative carrier conduction paths for the cathode reaction could significantly improve the performance of LABs at high current densities.

Structure of the ripple phase in lecithin bilayers.

PubMed Central

Sun, W J; Tristram-Nagle, S; Suter, R M; Nagle, J F

1996-01-01

The phases of the x-ray form factors are derived for the ripple (Pbeta') thermodynamic phase in the lecithin bilayer system. By combining these phases with experimental intensity data, the electron density map of the ripple phase of dimyristoyl-phosphatidylcholine is constructed. The phases are derived by fitting the intensity data to two-dimensional electron density models, which are created by convolving an asymmetric triangular ripple profile with a transbilayer electron density profile. The robustness of the model method is indicated by the result that many different models of the transbilayer profile yield essentially the same phases, except for the weaker, purely ripple (0,k) peaks. Even with this residual ambiguity, the ripple profile is well determined, resulting in 19 angstroms for the ripple amplitude and 10 degrees and 26 degrees for the slopes of the major and the minor sides, respectively. Estimates for the bilayer head-head spacings show that the major side of the ripple is consistent with gel-like structure, and the minor side appears to be thinner with lower electron density. Images Fig. 1 Fig. 2 PMID:8692934

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

Particle transport in low-collisionality H-mode plasmas on DIII-D

DOE PAGES

Mordijck, Saskia; Wang, Xin; Doyle, Edward J.; ...

2015-10-05

In this article we show that changing from an ion temperature gradient (ITG) to trapped electron mode (TEM) dominant turbulence regime (based on linear gyrokinetic simulations) results experimentally in a strong density pump-out (defined as a reduction in line-averaged density) in low collisionality, low power H-mode plasmas. We vary the turbulence drive by changing the heating from pre-dominantly ion heatedusing neutral beam injection to electron heated using electron cyclotron heating, which changes the T e/T i ratio and the temperature gradients. Perturbed gas puff experiments show an increase in transport outside ρ = 0.6, through a strong increase in themore » perturbed diffusion coefficient and a decrease in the inward pinch. Linear gyrokinetic simulations with TGLF show an increase in the particle flux outside the mid-radius. In conjunction an increase in intermediate-scale length density fluctuations is observed, which indicates an increase in turbulence intensity at typical TEM wavelengths. However, although the experimental changes in particle transport agree with a change from ITG to TEM turbulence regimes, we do not observe a reduction in the core rotation at mid-radius, nor a rotation reversal.« less

Nb and Ta layer doping effects on the interfacial energetics and electronic properties of LaAlO3/SrTiO3 heterostructure: first-principles analysis.

PubMed

Nazir, Safdar; Behtash, Maziar; Cheng, Jianli; Luo, Jian; Yang, Kesong

2016-01-28

The two-dimensional electron gas (2DEG) formed at the n-type (LaO)(+1)/(TiO2)(0) interface in the polar/nonpolar LaAlO3/SrTiO3 (LAO/STO) heterostructure (HS) has emerged as a prominent research area because of its great potential for nanoelectronic applications. Due to its practical implementation in devices, desired physical properties such as high charge carrier density and mobility are vital. In this respect, 4d and 5d transition metal doping near the interfacial region is expected to tailor electronic properties of the LAO/STO HS system effectively. Herein, we studied Nb and Ta-doping effects on the energetics, electronic structure, interfacial charge carrier density, magnetic moment, and the charge confinements of the 2DEG at the n-type (LaO)(+1)/(TiO2)(0) interface of LAO/STO HS using first-principles density functional theory calculations. We found that the substitutional doping of Nb(Ta) at Ti [Nb(Ta)@Ti] and Al [Nb(Ta)@Al] sites is energetically more favorable than that at La [Nb(Ta)@La] and Sr [Nb(Ta)@Sr] sites, and under appropriate thermodynamic conditions, the changes in the interfacial energy of HS systems upon Nb(Ta)@Ti and Nb(Ta)@Al doping are negative, implying that the formation of these structures is energetically favored. Our calculations also showed that Nb(Ta)@Ti and Nb(Ta)@Al doping significantly improve the interfacial charge carrier density with respect to that of the undoped system, which is because the Nb(Ta) dopant introduces excess free electrons into the system, and these free electrons reside mainly on the Nb(Ta) ions and interfacial Ti ions. Hence, along with the Ti 3d orbitals, the Nb 4d and Ta 5d orbitals also contribute to the interfacial metallic states; accordingly, the magnetic moments on the interfacial Ti ions increase significantly. As expected, the Nb@Al and Ta@Al doped LAO/STO HS systems show higher interfacial charge carrier density than the undoped and other doped systems. In contrast, Nb@Ti and Ta@Ti doped systems may show higher charge carrier mobility because of the lower electron effective mass.

X-ray photoelectron spectrum and electronic properties of a noncentrosymmetric chalcopyrite compound HgGa(2)S(4): LDA, GGA, and EV-GGA.

PubMed

Reshak, Ali Hussain; Khenata, R; Kityk, I V; Plucinski, K J; Auluck, S

2009-04-30

An all electron full potential linearized augmented plane wave method has been applied for a theoretical study of the band structure, density of states, and electron charge density of a noncentrosymmetric chalcopyrite compound HgGa(2)S(4) using three different approximations for the exchange correlation potential. Our calculations show that the valence band maximum (VBM) and conduction band minimum (CBM) are located at Gamma resulting in a direct energy gap of about 2.0, 2.2, and 2.8 eV for local density approximation (LDA), generalized gradient approximation (GGA), and Engel-Vosko (EVGGA) compared to the experimental value of 2.84 eV. We notice that EVGGA shows excellent agreement with the experimental data. This agreement is attributed to the fact that the Engel-Vosko GGA formalism optimizes the corresponding potential for band structure calculations. We make a detailed comparison of the density of states deduced from the X-ray photoelectron spectra with our calculations. We find that there is a strong covalent bond between the Hg and S atoms and Ga and S atoms. The Hg-Hg, Ga-Ga, and S-S bonds are found to be weaker than the Hg-S and Ga-S bonds showing that a covalent bond exists between Hg and S atoms and Ga and S atoms.

Parametric scaling of neutral and ion excited state densities in an argon helicon source

NASA Astrophysics Data System (ADS)

McCarren, D.; Scime, E.

2016-04-01

We report measurements of the absolute density and temperature of ion and neutral excited states in an argon helicon source. The excited ion state density, which depends on ion density, electron density, and electron temperature, increases sharply with increasing magnetic field in the source. The neutral argon metastable density measurements are consistent with an increasing ionization fraction with increasing magnetic field strength. The ion temperature shows no evidence of increased heating with increasing magnetic field strength (which has only been observed in helicon sources operating at driving frequencies close to the lower hybrid frequency). The measurements were obtained through cavity ring down spectroscopy, a measurement technique that does not require the target excited state to be metastable or part of a fluorescence scheme; and is therefore applicable to any laser accessible atomic or ionic transition in a plasma.

Nonlinear model for thermal effects in free-electron lasers

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

Peter, E., E-mail: peterpeter@uol.com.br; Endler, A., E-mail: aendler@if.ufrgs.br; Rizzato, F. B., E-mail: rizzato@if.ufrgs.br

2014-11-15

In the present work, we extend results of a previous paper [Peter et al., Phys. Plasmas 20, 12 3104 (2013)] and develop a semi-analytical model to account for thermal effects on the nonlinear dynamics of the electron beam in free-electron lasers. We relax the condition of a cold electron beam but still use the concept of compressibility, now associated with a warm beam model, to evaluate the time scale for saturation and the peak laser intensity in high-gain regimes. Although vanishing compressibilites and the associated divergent densities are absent in warm models, a series of discontinuities in the electron density precedemore » the saturation process. We show that full wave-particle simulations agree well with the predictions of the model.« less

The control of hot-electron preheat in shock-ignition implosions

NASA Astrophysics Data System (ADS)

Trela, J.; Theobald, W.; Anderson, K. S.; Batani, D.; Betti, R.; Casner, A.; Delettrez, J. A.; Frenje, J. A.; Glebov, V. Yu.; Ribeyre, X.; Solodov, A. A.; Stoeckl, M.; Stoeckl, C.

2018-05-01

In the shock-ignition scheme for inertial confinement fusion, hot electrons resulting from laser-plasma instabilities can play a major role during the late stage of the implosion. This article presents the results of an experiment performed on OMEGA in the so-called "40 + 20 configuration." Using a recent calibration of the time-resolved hard x-ray diagnostic, the hot electrons' temperature and total energy were measured. One-dimensional radiation-hydrodynamic simulations have been performed that include hot electrons and are in agreement with the measured neutron-rate-averaged areal density. For an early spike launch, both experiment and simulations show the detrimental effect of hot electrons on areal density and neutron yield. For a later spike launch, this effect is minimized because of a higher compression of the target.

Kinetic Energy of Hydrocarbons as a Function of Electron Density and Convolutional Neural Networks.

PubMed

Yao, Kun; Parkhill, John

2016-03-08

We demonstrate a convolutional neural network trained to reproduce the Kohn-Sham kinetic energy of hydrocarbons from an input electron density. The output of the network is used as a nonlocal correction to conventional local and semilocal kinetic functionals. We show that this approximation qualitatively reproduces Kohn-Sham potential energy surfaces when used with conventional exchange correlation functionals. The density which minimizes the total energy given by the functional is examined in detail. We identify several avenues to improve on this exploratory work, by reducing numerical noise and changing the structure of our functional. Finally we examine the features in the density learned by the neural network to anticipate the prospects of generalizing these models.

β-armchair antimony nanotube: Structure, stability and electronic properties

NASA Astrophysics Data System (ADS)

Singh, Shilpa; Gupta, Sanjeev K.; Sonvane, Yogesh; Gajjar, P. N.

2018-05-01

In the present work, we have used density functional theory (DFT) to investigate the structure, stability and electronic properties of β-armchair antimony nanotube (ASbNT). We have calculated formation energy and found that β-armchair antimony nanotube (ASbNT) is energetically less stable than β-antimonene. The result shows that β-ASbNT of higher diameter are more stable than nanotubes of lower diameter while electronic band structure shows semiconducting nature of these nanotubes.

Quantum Monte Carlo Studies of Interaction-Induced Localization in Quantum Dots and Wires

NASA Astrophysics Data System (ADS)

Devrim Güçlü, A.

2009-03-01

We investigate interaction-induced localization of electrons in both quantum dots and inhomogeneous quantum wires using variational and diffusion quantum Monte Carlo methods. Quantum dots and wires are highly tunable systems that enable the study of the physics of strongly correlated electrons. With decreasing electronic density, interactions become stronger and electrons are expected to localize at their classical positions, as in Wigner crystallization in an infinite 2D system. (1) Dots: We show that the addition energy shows a clear progression from features associated with shell structure to those caused by commensurability of a Wigner crystal. This cross-over is, then, a signature of localization; it occurs near rs˜20. For higher values of rs, the configuration symmetry of the quantum dot becomes fully consistent with the classical ground state. (2) Wires: We study an inhomogeneous quasi-one-dimensional system -- a wire with two regions, one at low density and the other high. We find that strong localization occurs in the low density quantum point contact region as the gate potential is increased. The nature of the transition from high to low density depends on the density gradient -- if it is steep, a barrier develops between the two regions, causing Coulomb blockade effects. We find no evidence for ferromagnetic spin polarization for the range of parameters studied. The picture emerging here is in good agreement with the experimental measurements of tunneling between two wires. Collaborators: C. J. Umrigar (Cornell), Hong Jiang (Fritz Haber Institut), Amit Ghosal (IISER Calcutta), and H. U. Baranger (Duke).

PAREMD: A parallel program for the evaluation of momentum space properties of atoms and molecules

NASA Astrophysics Data System (ADS)

Meena, Deep Raj; Gadre, Shridhar R.; Balanarayan, P.

2018-03-01

The present work describes a code for evaluating the electron momentum density (EMD), its moments and the associated Shannon information entropy for a multi-electron molecular system. The code works specifically for electronic wave functions obtained from traditional electronic structure packages such as GAMESS and GAUSSIAN. For the momentum space orbitals, the general expression for Gaussian basis sets in position space is analytically Fourier transformed to momentum space Gaussian basis functions. The molecular orbital coefficients of the wave function are taken as an input from the output file of the electronic structure calculation. The analytic expressions of EMD are evaluated over a fine grid and the accuracy of the code is verified by a normalization check and a numerical kinetic energy evaluation which is compared with the analytic kinetic energy given by the electronic structure package. Apart from electron momentum density, electron density in position space has also been integrated into this package. The program is written in C++ and is executed through a Shell script. It is also tuned for multicore machines with shared memory through OpenMP. The program has been tested for a variety of molecules and correlated methods such as CISD, Møller-Plesset second order (MP2) theory and density functional methods. For correlated methods, the PAREMD program uses natural spin orbitals as an input. The program has been benchmarked for a variety of Gaussian basis sets for different molecules showing a linear speedup on a parallel architecture.

Theory of hydrodynamic transport in fluctuating electronic charge density wave states

NASA Astrophysics Data System (ADS)

Delacrétaz, Luca V.; Goutéraux, Blaise; Hartnoll, Sean A.; Karlsson, Anna

2017-11-01

We describe the collective hydrodynamic motion of an incommensurate charge density wave state in a clean electronic system. Our description simultaneously incorporates the effects of both pinning due to weak disorder and also phase relaxation due to proliferating dislocations. We show that the interplay between these two phenomena has important consequences for charge and momentum transport. For instance, it can lead to metal-insulator transitions. We furthermore identify signatures of fluctuating density waves in frequency and spatially resolved conductivities. Phase disordering is well known to lead to a large viscosity. We derive a precise formula for the phase relaxation rate in terms of the viscosity in the dislocation cores. We thereby determine the viscosity of the superconducting state of BSCCO from the observed melting dynamics of Abrikosov lattices and show that the result is consistent with dissipation into Bogoliubov quasiparticles.

Structural and electronic properties of Li-ion battery cathode material MoF{sub 3} from first-principles

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

Li, A.Y.; Wu, S.Q.; Yang, Y.

2015-07-15

The transition metal fluorides have been extensively investigated recently as the electrode materials with high working voltage and large capacity. The structural, electronic and magnetic properties of MoF{sub 3} are studied by the first-principles calculations within both the generalized gradient approximation (GGA) and GGA+U frameworks. Our results show that the antiferromagnetic configuration of MoF{sub 3} is more stable than the ferromagnetic one, which is consistent with experimental results. The analysis of the electronic density of states shows that MoF{sub 3} is a Mott–Hubbard insulator with a d–d type band gap, which is similar to the case of FeF{sub 3}. Moreover,more » small spin polarizations were found on the sites of fluorine ions, which accords with a fluorine-mediated superexchange mechanism for the Mo–Mo magnetic interaction. - Graphical abstract: Deformation charge density and spin-density for MoF{sub 3} in the AF configuration. - Highlights: • The ground state of MoF{sub 3} is shown to be antiferromagnetic, in consistent with experiments. • The electronic states show that MoF{sub 3} is a Mott–Hubbard insulator with a d–d type band gap. • A fluorine-mediated super-exchange mechanism for the Mo–Mo magnetic interaction is shown.« less

Covariance and correlation estimation in electron-density maps.

PubMed

Altomare, Angela; Cuocci, Corrado; Giacovazzo, Carmelo; Moliterni, Anna; Rizzi, Rosanna

2012-03-01

Quite recently two papers have been published [Giacovazzo & Mazzone (2011). Acta Cryst. A67, 210-218; Giacovazzo et al. (2011). Acta Cryst. A67, 368-382] which calculate the variance in any point of an electron-density map at any stage of the phasing process. The main aim of the papers was to associate a standard deviation to each pixel of the map, in order to obtain a better estimate of the map reliability. This paper deals with the covariance estimate between points of an electron-density map in any space group, centrosymmetric or non-centrosymmetric, no matter the correlation between the model and target structures. The aim is as follows: to verify if the electron density in one point of the map is amplified or depressed as an effect of the electron density in one or more other points of the map. High values of the covariances are usually connected with undesired features of the map. The phases are the primitive random variables of our probabilistic model; the covariance changes with the quality of the model and therefore with the quality of the phases. The conclusive formulas show that the covariance is also influenced by the Patterson map. Uncertainty on measurements may influence the covariance, particularly in the final stages of the structure refinement; a general formula is obtained taking into account both phase and measurement uncertainty, valid at any stage of the crystal structure solution.

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.

High-mobility capacitively-induced two-dimensional electrons in a lateral superlattice potential

DOE PAGES

Lu, Tzu -Ming; Laroche, Dominique; Huang, S. -H.; ...

2016-01-01

In the presence of a lateral periodic potential modulation, two-dimensional electrons may exhibit interesting phenomena, such as a graphene-like energy-momentum dispersion, Bloch oscillations, or the Hofstadter butterfly band structure. To create a sufficiently strong potential modulation using conventional semiconductor heterostructures, aggressive device processing is often required, unfortunately resulting in strong disorder that masks the sought-after effects. Here, we report a novel fabrication process flow for imposing a strong lateral potential modulation onto a capacitively induced two-dimensional electron system, while preserving the host material quality. Using this process flow, the electron density in a patterned Si/SiGe heterostructure can be tuned overmore » a wide range, from 4.4 × 10 10 cm –2 to 1.8 × 10 11 cm –2, with a peak mobility of 6.4 × 10 5 cm 2/V·s. The wide density tunability and high electron mobility allow us to observe sequential emergence of commensurability oscillations as the density, the mobility, and in turn the mean free path, increase. Magnetic-field-periodic quantum oscillations associated with various closed orbits also emerge sequentially with increasing density. We show that, from the density dependence of the quantum oscillations, one can directly extract the steepness of the imposed superlattice potential. Lastly, this result is then compared to a conventional lateral superlattice model potential.« less

Time-resolved cathodoluminescence microscopy with sub-nanosecond beam blanking for direct evaluation of the local density of states.

PubMed

Moerland, Robert J; Weppelman, I Gerward C; Garming, Mathijs W H; Kruit, Pieter; Hoogenboom, Jacob P

2016-10-17

We show cathodoluminescence-based time-resolved electron beam spectroscopy in order to directly probe the spontaneous emission decay rate that is modified by the local density of states in a nanoscale environment. In contrast to dedicated laser-triggered electron-microscopy setups, we use commercial hardware in a standard SEM, which allows us to easily switch from pulsed to continuous operation of the SEM. Electron pulses of 80-90 ps duration are generated by conjugate blanking of a high-brightness electron beam, which allows probing emitters within a large range of decay rates. Moreover, we simultaneously attain a resolution better than λ/10, which ensures details at deep-subwavelength scales can be retrieved. As a proof-of-principle, we employ the pulsed electron beam to spatially measure excited-state lifetime modifications in a phosphor material across the edge of an aluminum half-plane, coated on top of the phosphor. The measured emission dynamics can be directly related to the structure of the sample by recording photon arrival histograms together with the secondary-electron signal. Our results show that time-resolved electron cathodoluminescence spectroscopy is a powerful tool of choice for nanophotonics, within reach of a large audience.

Structural and electronic properties of OsB2 : A hard metallic material

NASA Astrophysics Data System (ADS)

Chen, Z. Y.; Xiang, H. J.; Yang, Jinlong; Hou, J. G.; Zhu, Qingshi

2006-07-01

We calculate the structural and electronic properties of OsB2 using density functional theory with or without taking into account the spin-orbit (SO) interaction. Our results show that the bulk modulus with and without SO interactions are 364 and 365GPa , respectively, both are in good agreement with experiment (365-395GPa) . The evidence of covalent bonding of Os-B, which plays an important role to form a hard material, is indicated both in charge density, atoms in molecules analysis, and density of states analysis. The good metallicity and hardness of OsB2 might suggest its potential application as hard conductors.

Spatially resolved density and ionization measurements of shocked foams using x-ray fluorescence

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

MacDonald, M. J.; Keiter, P. A.; Montgomery, D. S.

2016-09-22

We present experiments at the Trident laser facility demonstrating the use of x-ray fluorescence (XRF) to simultaneously measure density, ionization state populations, and electron temperature in shocked foams. An imaging x-ray spectrometer was used to obtain spatially-resolved measurements of Ti K-more » $$\\alpha$$ emission. Density profiles were measured from K-$$\\alpha$$ intensity. Ti ionization state distributions and electron temperatures were inferred by fitting K-$$\\alpha$$ spectra to spectra from CRETIN simulations. This study shows that XRF provides a powerful tool to complement other diagnostics to make equation of state measurements of shocked materials containing a suitable tracer element.« less

Generation of a wakefield undulator in plasma with transverse density gradient

DOE PAGES

Stupakov, Gennady V.

2017-11-30

Here, we show that a short relativistic electron beam propagating in a plasma with a density gradient perpendicular to the direction of motion generates a wakefield in which a witness bunch experiences a transverse force. A density gradient oscillating along the beam path would create a periodically varying force$-$an undulator, with an estimated strength of the equivalent magnetic field more than ten Tesla. This opens an avenue for creation of a high-strength, short-period undulators, which eventually may lead to all-plasma, free electron lasers where a plasma wakefield acceleration is naturally combined with a plasma undulator in a unifying, compact setup.

Generation of a wakefield undulator in plasma with transverse density gradient

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

Stupakov, Gennady V.

Here, we show that a short relativistic electron beam propagating in a plasma with a density gradient perpendicular to the direction of motion generates a wakefield in which a witness bunch experiences a transverse force. A density gradient oscillating along the beam path would create a periodically varying force$-$an undulator, with an estimated strength of the equivalent magnetic field more than ten Tesla. This opens an avenue for creation of a high-strength, short-period undulators, which eventually may lead to all-plasma, free electron lasers where a plasma wakefield acceleration is naturally combined with a plasma undulator in a unifying, compact setup.

Stereocontrol of attosecond time-scale electron dynamics in ABCU using ultrafast laser pulses: a computational study.

PubMed

Mignolet, B; Gijsbertsen, A; Vrakking, M J J; Levine, R D; Remacle, F

2011-05-14

The attosecond time-scale electronic dynamics induced by an ultrashort laser pulse is computed using a multi configuration time dependent approach in ABCU (C(10)H(19)N), a medium size polyatomic molecule with a rigid cage geometry. The coupling between the electronic states induced by the strong pulse is included in the many electron Hamiltonian used to compute the electron dynamics. We show that it is possible to implement control of the electron density stereodynamics in this medium size molecule by varying the characteristics of the laser pulse, for example by polarizing the electric field either along the N-C axis of the cage, or in the plane perpendicular to it. The excitation produces an oscillatory, non-stationary, electronic state that exhibits localization of the electron density in different parts of the molecule both during and after the pulse. The coherent oscillations of the non-stationary electronic state are also demonstrated through the alternation of the dipole moment of the molecule.

Early time evolution of a chemically produced electron depletion

NASA Technical Reports Server (NTRS)

Scales, W. A.; Bernhardt, P. A.; Ganguli, G.

1995-01-01

The early time evolution of an ionospheric electron depletion produced by a radially expanding electron attachment chemical release is studied with a two-dimensional simulation model. The model includes electron attachment chemistry, incorporates fluid electrons, particle ions and neutrals, and considers the evolution in a plane perpendicular to the geomagnetic field for a low beta plasma. Timescales considered are of the order of or less than the cyclotron period of the negative ions that result as a by-product of the electron attacment reaction. This corresponds to time periods of tenths of seconds during recent experiemts. Simulation results show that a highly sheared azimuthal electron flow velocity develops in the radially expanding depletion boundary. This sheared electron flow velocity and the steep density gradients in the boundary give rise to small-scale irregulatities in the form of electron density cavities and spikes. The nonlinear evolution of these irregularities results in trapping and ultimately turbulent heating of the negative ions.

Electron beam-plasma interaction and electron-acoustic solitary waves in a plasma with suprathermal electrons

NASA Astrophysics Data System (ADS)

Danehkar, A.

2018-06-01

Suprathermal electrons and inertial drifting electrons, so called electron beam, are crucial to the nonlinear dynamics of electrostatic solitary waves observed in several astrophysical plasmas. In this paper, the propagation of electron-acoustic solitary waves (EAWs) is investigated in a collisionless, unmagnetized plasma consisting of cool inertial background electrons, hot suprathermal electrons (modeled by a κ-type distribution), and stationary ions. The plasma is penetrated by a cool electron beam component. A linear dispersion relation is derived to describe small-amplitude wave structures that shows a weak dependence of the phase speed on the electron beam velocity and density. A (Sagdeev-type) pseudopotential approach is employed to obtain the existence domain of large-amplitude solitary waves, and investigate how their nonlinear structures depend on the kinematic and physical properties of the electron beam and the suprathermality (described by κ) of the hot electrons. The results indicate that the electron beam can largely alter the EAWs, but can only produce negative polarity solitary waves in this model. While the electron beam co-propagates with the solitary waves, the soliton existence domain (Mach number range) becomes narrower (nearly down to nil) with increasing the beam speed and the beam-to-hot electron temperature ratio, and decreasing the beam-to-cool electron density ratio in high suprathermality (low κ). It is found that the electric potential amplitude largely declines with increasing the beam speed and the beam-to-cool electron density ratio for co-propagating solitary waves, but is slightly decreased by raising the beam-to-hot electron temperature ratio.

Application of calculated NMR parameters, aromaticity indices and wavefunction properties for evaluation of corrosion inhibition efficiency of pyrazine inhibitors

NASA Astrophysics Data System (ADS)

Behzadi, Hadi; Manzetti, Sergio; Dargahi, Maryam; Roonasi, Payman; Khalilnia, Zahra

2018-01-01

In light of the importance of developing novel corrosion inhibitors, a series of quantum chemical calculations were carried out to evaluate 15N chemical shielding CS tensors as well as aromaticity indexes including NICS, HOMA, FLU, and PDI of three pyrazine derivatives, 2-methylpyrazine (MP), 2-aminopyrazine (AP) and 2-amino-5-bromopyrazine (ABP). The NICS parameters have been shown in previous studies to be paramount to the prediction of anti-corrosion properties, and have been combined here with HOMA, FLU and PDI and detailed wavefunction analysis to determine the effects from bromination and methylation on pyrazine. The results show that the electron density around the nitrogens, represented by CS tensors, can be good indicators of anti-corrosion efficiency. Additionally, the NICS, FLU and PDI, as aromaticity indicators of molecule, are well correlated with experimental corrosion inhibition efficiencies of the studied inhibitors. Bader sampling and detailed wavefunction analysis shows that the major effects from bromination on the pyrazine derivatives affect the Laplacian of the electron density of the ring, delocalizing the aromatic electrons of the carbon atoms into lone pairs and increasing polarization of the Laplacian values. This feature is well agreement with empirical studies, which show that ABP is the most efficient anti-corrosion compound followed by AP and MP, a property which can be attributed and predicted by derivation of the Laplacian of the electron density of the ring nuclei. This study shows the importance of devising DFT methods for development of new corrosion inhibitors, and the strength of electronic and nuclear analysis, and depicts most importantly how corrosion inhibitors composed of aromatic moieties may be modified to increase anti-corrosive properties.

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.

Intermittent laser-plasma interactions and hot electron generation in shock ignition

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

Yan, R.; Li, J.; Ren, C.

We study laser-plasma interactions and hot electron generation in the ignition phase of shock ignition through 1D and 2D particle-in-cell simulations in the regime of long density scale length and moderately high laser intensity. These long-term simulations show an intermittent bursting pattern of laser-plasma instabilities, resulting from a coupling of the modes near the quarter-critical-surface and those in the lower density region via plasma waves and laser pump depletion. The majority of the hot electrons are found to be from stimulated Raman scattering and of moderate energies. However, high energy electrons of preheating threat can still be generated from themore » two-plasmon-decay instability.« less

Ab initio density functional theory investigation of electronic properties of semiconducting single-walled carbon nanotube bundles

NASA Astrophysics Data System (ADS)

Moradian, Rostam; Behzad, Somayeh; Azadi, Sam

2008-09-01

By using ab initio density functional theory we investigated the structural and electronic properties of semiconducting (7, 0), (8, 0) and (10, 0) carbon nanotube bundles. The energetic and electronic evolutions of nanotubes in the bundling process are also studied. The effects of inter-tube coupling on the electronic dispersions of semiconducting carbon nanotube bundles are demonstrated. Our results show that the inter-tube coupling decreases the energy gap in semiconducting nanotubes. We found that bundles of (7, 0) and (8, 0) carbon nanotubes have metallic feature, while (10, 0) bundle is a semiconductor with an energy gap of 0.22 eV. To clarify our results the band structures of isolated and bundled nanotubes are compared.

Heterogeneous to homogeneous melting transition visualized with ultrafast electron diffraction

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

None

The ultrafast laser excitation of matters leads to non-equilibrium states with complex solid-liquid phase transition dynamics. We used electron diffraction at mega-electronvolt energies to visualize the ultrafast melting of gold on the atomic scale length. For energy densities approaching the irreversible melting regime, we first observed heterogeneous melting on time scales of 100 ps to 1000 ps, transitioning to homogeneous melting that occurs catastrophically within 10-20 ps at higher energy densities. We showed evidence for the heterogeneous coexistence of solid and liquid. We determined the ion and electron temperature evolution and found superheated conditions. Our results constrain the electron-ion couplingmore » rate, determine the Debye temperature and reveal the melting sensitivity to nucleation seeds.« less

The structures and electronic properties of zigzag silicene nanoribbons with periodically embedded with four- and eight-membered rings

NASA Astrophysics Data System (ADS)

Tan, Guiping; Lu, Junzhe; Zhu, Hengjiang; Li, Fangfang; Ma, Miaomiao; Wang, Xiaoning

2018-07-01

Using density functional theory (DFT), we have studied the structure of a zigzag silicene nanoribbons (SiNRs) with periodically embedded with four- and eight-membered rings, and studied their electronic properties by calculating its band structures and density of states (DOS). The results showed that the zigzag SiNRs have a sp2 hybridization, in addition, the band gap gradually decreased with the increase of the width by layer, and gradually changed from semiconductor properties to metal properties. The existence of vacancy defects increased the band gap and energies, but their positions could not change the structure and the electronic properties.

Study on an azimuthal line cusp ion source for the KSTAR neutral beam injector.

PubMed

Jeong, Seung Ho; Chang, Doo-Hee; In, Sang Ryul; Lee, Kwang Won; Oh, Byung-Hoon; Yoon, Byung-Joo; Song, Woo Sob; Kim, Jinchoon; Kim, Tae Seong

2008-02-01

In this study it is found that the cusp magnetic field configuration of an anode bucket influences the primary electron behavior. An electron orbit code (ELEORBIT code) showed that an azimuthal line cusp (cusp lines run azimuthally with respect to the beam extraction direction) provides a longer primary electron confinement time than an axial line cusp configuration. Experimentally higher plasma densities were obtained under the same arc power when the azimuthal cusp chamber was used. The newly designed azimuthal cusp bucket has been investigated in an effort to increase the plasma density in its plasma generator per arc power.

Structural, electronic, and vibrational properties of high-density amorphous silicon: a first-principles molecular-dynamics study.

PubMed

Morishita, Tetsuya

2009-05-21

We report a first-principles study of the structural, electronic, and dynamical properties of high-density amorphous (HDA) silicon, which was found to be formed by pressurizing low-density amorphous (LDA) silicon (a normal amorphous Si) [T. Morishita, Phys. Rev. Lett. 93, 055503 (2004); P. F. McMillan, M. Wilson, D. Daisenberger, and D. Machon, Nature Mater. 4, 680 (2005)]. Striking structural differences between HDA and LDA are revealed. The LDA structure holds a tetrahedral network, while the HDA structure contains a highly distorted tetrahedral network. The fifth neighboring atom in HDA tends to be located at an interstitial position of a distorted tetrahedron composed of the first four neighboring atoms. Consequently, the coordination number of HDA is calculated to be approximately 5 unlike that of LDA. The electronic density of state (EDOS) shows that HDA is metallic, which is consistent with a recent experimental measurement of the electronic resistance of HDA Si. We find from local EDOS that highly distorted tetrahedral configurations enhance the metallic nature of HDA. The vibrational density of state (VDOS) also reflects the structural differences between HDA and LDA. Some of the characteristic vibrational modes of LDA are dematerialized in HDA, indicating the degradation of covalent bonds. The overall profile of the VDOS for HDA is found to be an intermediate between that for LDA and liquid Si under pressure (high-density liquid Si).

Density-Gradient-Driven trapped-electron-modes in improved-confinement RFP plasmas

NASA Astrophysics Data System (ADS)

Duff, James; Sarff, John; Ding, Weixing; Brower, David; Parke, Eli; Chapman, Brett; Terry, Paul; Pueschel, M. J.; Williams, Zach

2017-10-01

Short wavelength density fluctuations in improved-confinement MST plasmas exhibit multiple features characteristic of the trapped-electron-mode (TEM). Core transport in the RFP is normally governed by magnetic stochasticity stemming from long wavelength tearing modes that arise from current profile peaking, which are suppressed via inductive control for this work. The improved confinement is associated with an increase in the pressure gradient that can destabilize drift waves. The measured density fluctuations have f 50 kHz, kϕρs < 0.14 , and propagate in the electron drift direction. Their spectral emergence coincides with a sharp decrease in global tearing mode associated fluctuations, their amplitude increases with local density gradient, and they exhibit a density-gradient threshold at R /Ln 15 . The GENE code, modified for the RFP, predicts the onset of density-gradient-driven TEM for these strong-gradient plasma conditions. While nonlinear analysis shows a large Dimits shift associated with predicted strong zonal flows, the inclusion of residual magnetic fluctuations, comparable to experimental magnetic fluctuations, causes a collapse of the zonal flows and an increase in the predicted transport to a level close to the experimentally measured heat flux. Work supported by US DOE.

Density of states, optical and thermoelectric properties of perovskite vanadium fluorides Na3VF6

NASA Astrophysics Data System (ADS)

Reshak, A. H.; Azam, Sikander

2014-05-01

The electronic structure, charge density and Fermi surface of Na3VF6 compound have been examined with the support of density functional theory (DFT). Using the full potential linear augmented plane wave method, we employed the local density approximation (LDA), generalized gradient approximation (GGA) and Engel-Vosko GGA (EVGGA) to treat the exchange correlation potential to solve Kohn-Sham equations. The calculation show that Na3VF6 compound has metallic nature and the Fermi energy (EF) is assessed by overlapping of V-d state. The calculated density of states at the EF are about 18.655, 51.932 and 13.235 states/eV, and the bare linear low-temperature electronic specific heat coefficient (γ) is found to be 3.236 mJ/mol-K2, 9.008 mJ/mol-K2 and 2.295 mJ/mol-K2 for LDA, GGA and EVGGA, respectively. The Fermi surface is composed of two sheets. The chemical bonding of Na3VF6 compound is analyzed through the electronic charge density in the (1 1 0) crystallographic plane. The optical constants and thermal properties were also calculated and discussed.

Schlieren Technique Applied to Magnetohydrodynamic Generator Plasma Torch

NASA Astrophysics Data System (ADS)

Chopra, Nirbhav; Pearcy, Jacob; Jaworski, Michael

2017-10-01

Magnetohydrodynamic (MHD) generators are a promising augmentation to current hydrocarbon based combustion schemes for creating electrical power. In recent years, interest in MHD generators has been revitalized due to advances in a number of technologies such as superconducting magnets, solid-state power electronics and materials science as well as changing economics associated with carbon capture, utilization, and sequestration. We use a multi-wavelength schlieren imaging system to evaluate electron density independently of gas density in a plasma torch under conditions relevant to MHD generators. The sensitivity and resolution of the optical system are evaluated alongside the development of an automated analysis and calibration program in Python. Preliminary analysis shows spatial resolutions less than 1mm and measures an electron density of ne = 1 ×1016 cm-3 in an atmospheric microwave torch. Work supported by DOE contract DE-AC02-09CH11466.

Achieving High Current Density of Perovskite Solar Cells by Modulating the Dominated Facets of Room-Temperature DC Magnetron Sputtered TiO2 Electron Extraction Layer.

PubMed

Huang, Aibin; Lei, Lei; Zhu, Jingting; Yu, Yu; Liu, Yan; Yang, Songwang; Bao, Shanhu; Cao, Xun; Jin, Ping

2017-01-25

The short circuit current density of perovskite solar cell (PSC) was boosted by modulating the dominated plane facets of TiO 2 electron transport layer (ETL). Under optimized condition, TiO 2 with dominant {001} facets showed (i) low incident light loss, (ii) highly smooth surface and excellent wettability for precursor solution, (iii) efficient electron extraction, and (iv) high conductivity in perovskite photovoltaic application. A current density of 24.19 mA cm -2 was achieved as a value near the maximum limit. The power conversion efficiency was improved to 17.25%, which was the record value of PSCs with DC magnetron sputtered carrier transport layer. What is more, the room-temperature process had a great significance for the cost reduction and flexible application of PSCs.

Experimental measurement of spatially resolved electron density in a filament of a pulsed positive streamer discharge in water

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

Wen, Xiao Qiong; Niu, Zhi Wen; Ren, Chun-Sheng

2015-06-29

By combining a high-speed frame camera with a monochromator, the spatially resolved optical emission spectrum of hydrogen α line in a single filament of a pulsed positive streamer discharge in water has been experimentally measured. The spatially resolved electron densities in a single filament of a pulsed positive streamer discharge in water with a conductivity of 200 μS/cm were investigated. During the experiment, the average energy per pulse of discharge was 90.6 ± 13.6 mJ. The results show that the electron density in the streamer filament is 10{sup 17–18}/cm{sup 3}, and present a decreasing tendency along the axial direction of the streamer filamentmore » with increasing distance from the tip of the anode.« less

Tomographic reconstruction of ionospheric electron density during the storm of 5-6 August 2011 using multi-source data

PubMed Central

Tang, Jun; Yao, Yibin; Zhang, Liang; Kong, Jian

2015-01-01

The insufficiency of data is the essential reason for ill-posed problem existed in computerized ionospheric tomography (CIT) technique. Therefore, the method of integrating multi-source data is proposed. Currently, the multiple satellite navigation systems and various ionospheric observing instruments provide abundant data which can be employed to reconstruct ionospheric electron density (IED). In order to improve the vertical resolution of IED, we do research on IED reconstruction by integration of ground-based GPS data, occultation data from the LEO satellite, satellite altimetry data from Jason-1 and Jason-2 and ionosonde data. We used the CIT results to compare with incoherent scatter radar (ISR) observations, and found that the multi-source data fusion was effective and reliable to reconstruct electron density, showing its superiority than CIT with GPS data alone. PMID:26266764

Tomographic reconstruction of ionospheric electron density during the storm of 5-6 August 2011 using multi-source data.

PubMed

Tang, Jun; Yao, Yibin; Zhang, Liang; Kong, Jian

2015-08-12

The insufficiency of data is the essential reason for ill-posed problem existed in computerized ionospheric tomography (CIT) technique. Therefore, the method of integrating multi-source data is proposed. Currently, the multiple satellite navigation systems and various ionospheric observing instruments provide abundant data which can be employed to reconstruct ionospheric electron density (IED). In order to improve the vertical resolution of IED, we do research on IED reconstruction by integration of ground-based GPS data, occultation data from the LEO satellite, satellite altimetry data from Jason-1 and Jason-2 and ionosonde data. We used the CIT results to compare with incoherent scatter radar (ISR) observations, and found that the multi-source data fusion was effective and reliable to reconstruct electron density, showing its superiority than CIT with GPS data alone.

Electronic structure and optical properties of CsI, CsI(Ag), and CsI(Tl)

NASA Astrophysics Data System (ADS)

Zhang, Zheng; Zhao, Qiang; Li, Yang; Ouyang, Xiao-Ping

2016-05-01

The band structure, electronic density of states and optical properties of CsI and of CsI doped with silver or thallium are studied by using a first-principles calculation based on density functional theory (DFT). The exchange and the correlation potentials among the electrons are described by using the generalized gradient approximation (GGA). The results of our study show that the electronic structure changes somewhat when CsI is doped with silver or thallium. The band gaps of CsI(Ag) and CsI(Tl) are smaller than that of CsI, and the width of the conduction band of CsI is increased when CsI is doped with thallium or silver. Two peaks located in the conduction band of CsI(Ag) and CsI(Tl) are observed from their electronic densities of states. The absorption coefficients of CsI, CsI(Ag), and CsI(Tl) are zero when their photon energies are below 3.5 eV, 1.5 eV, and 3.1 eV, respectively. The results show that doping can improve the detection performance of CsI scintillators. Our study can explain why doping can improve the detection performance from a theoretical point of view. The results of our research provide both theoretical support for the luminescent mechanisms at play in scintillator materials when they are exposed to radiation and a reference for CsI doping from the point of view of the electronic structure.

Revealing electronic open quantum systems with subsystem TDDFT

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

Krishtal, Alisa, E-mail: alisa.krishtal@rutgers.edu; Pavanello, Michele, E-mail: m.pavanello@rutgers.edu

2016-03-28

Open quantum systems (OQSs) are perhaps the most realistic systems one can approach through simulations. In recent years, describing OQSs with Density Functional Theory (DFT) has been a prominent avenue of research with most approaches based on a density matrix partitioning in conjunction with an ad-hoc description of system-bath interactions. We propose a different theoretical approach to OQSs based on partitioning of the electron density. Employing the machinery of subsystem DFT (and its time-dependent extension), we provide a novel way of isolating and analyzing the various terms contributing to the coupling between the system and the surrounding bath. To illustratemore » the theory, we provide numerical simulations on a toy system (a molecular dimer) and on a condensed phase system (solvated excimer). The simulations show that non-Markovian dynamics in the electronic system-bath interactions are important in chemical applications. For instance, we show that the superexchange mechanism of transport in donor-bridge-acceptor systems is a non-Markovian interaction between the donor-acceptor (OQS) with the bridge (bath) which is fully characterized by real-time subsystem time-dependent DFT.« less

Revealing electronic open quantum systems with subsystem TDDFT.

PubMed

Krishtal, Alisa; Pavanello, Michele

2016-03-28

Open quantum systems (OQSs) are perhaps the most realistic systems one can approach through simulations. In recent years, describing OQSs with Density Functional Theory (DFT) has been a prominent avenue of research with most approaches based on a density matrix partitioning in conjunction with an ad-hoc description of system-bath interactions. We propose a different theoretical approach to OQSs based on partitioning of the electron density. Employing the machinery of subsystem DFT (and its time-dependent extension), we provide a novel way of isolating and analyzing the various terms contributing to the coupling between the system and the surrounding bath. To illustrate the theory, we provide numerical simulations on a toy system (a molecular dimer) and on a condensed phase system (solvated excimer). The simulations show that non-Markovian dynamics in the electronic system-bath interactions are important in chemical applications. For instance, we show that the superexchange mechanism of transport in donor-bridge-acceptor systems is a non-Markovian interaction between the donor-acceptor (OQS) with the bridge (bath) which is fully characterized by real-time subsystem time-dependent DFT.

Revealing electronic open quantum systems with subsystem TDDFT

NASA Astrophysics Data System (ADS)

Krishtal, Alisa; Pavanello, Michele

2016-03-01

Open quantum systems (OQSs) are perhaps the most realistic systems one can approach through simulations. In recent years, describing OQSs with Density Functional Theory (DFT) has been a prominent avenue of research with most approaches based on a density matrix partitioning in conjunction with an ad-hoc description of system-bath interactions. We propose a different theoretical approach to OQSs based on partitioning of the electron density. Employing the machinery of subsystem DFT (and its time-dependent extension), we provide a novel way of isolating and analyzing the various terms contributing to the coupling between the system and the surrounding bath. To illustrate the theory, we provide numerical simulations on a toy system (a molecular dimer) and on a condensed phase system (solvated excimer). The simulations show that non-Markovian dynamics in the electronic system-bath interactions are important in chemical applications. For instance, we show that the superexchange mechanism of transport in donor-bridge-acceptor systems is a non-Markovian interaction between the donor-acceptor (OQS) with the bridge (bath) which is fully characterized by real-time subsystem time-dependent DFT.

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.

Electronic properties of graphene and effect of doping on the same

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

Nag, Abhinav, E-mail: abhinavn76@gmail.com; Kumar, Jagdish, E-mail: jagdishphysicist@gmail.com; Sastri, O. S. K. S., E-mail: sastri.osks@gmail.com

2015-05-15

The electronic structure of pure and doped two dimensional crystalline material graphene have been computed and analyzed. Density functional theory has been employed to perform calculations. The electronic exchange and correlations are considered using local density approximation (LDA). The doped material is studied within virtual crystal approximation (VCA) upto 0.15e excess as well as deficient charge per unit cell. Full Potential Linear Augmented Plane Wave basis as implemented in ELK code has been used to perform the calculations. To ensures the monolayer of graphene, distance after which energy is almost constant when interlayer seperation is varied, is taken as separatingmore » distance between the layers. The obtained density of states and band structure is analyzed. Results show that there is zero band gap in undoped graphene and conduction and valence band meets at fermi level at symmetry point K. PDOS graph shows that near the fermi level the main contribution is due to 2p{sub z} electrons. By using VCA, calculations for doped graphene are done and the results for doped graphene are compared with undoped graphene. We found that by electron or hole doping, the point where conduction and valence bands meet can shift below or above the fermi level. The shift in bands seems almost as per rigid band model upto doping concentration studied.« less

Aerosols: The key to understanding Titan's lower ionosphere

NASA Astrophysics Data System (ADS)

Molina-Cuberos, G. J.; Cardnell, S.; García-Collado, A. J.; Witasse, O.; López-Moreno, J. J.

2018-04-01

The Permittivity Wave and Altimetry system on board the Huygens probe observed an ionospheric hidden layer at a much lower altitude than the main ionosphere during its descent through the atmosphere of Titan, the largest satellite of Saturn. Previous studies predicted a similar ionospheric layer. However, neither previous nor post-Huygens theoretical models have been able to reproduce the measurements of the electrical conductivity and charge densities reported by the Mutual Impedance (MI) and Relaxation Probe (RP) sensors. The measurements were made from an altitude of 140 km down to the ground and show a maximum of charge densities of ≈ 2 ×109 m-3 positive ions and ≈ 450 ×106 m-3 electrons at approximately 65 km. Such a large difference between positive and negative charge densities has not yet been understood. Here, by making use of electron and ion capture processes in to aerosols, we are able to model both electron and positive ion number densities and to reconcile experimental data and model results.

Characterizing bonding patterns in diradicals and triradicals by density-based wave function analysis: A uniform approach

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

Orms, Natalie; Rehn, Dirk; Dreuw, Andreas

Density-based wave function analysis enables unambiguous comparisons of electronic structure computed by different methods and removes ambiguity of orbital choices. Here, we use this tool to investigate the performance of different spin-flip methods for several prototypical diradicals and triradicals. In contrast to previous calibration studies that focused on energy gaps between high and low spin-states, we focus on the properties of the underlying wave functions, such as the number of effectively unpaired electrons. Comparison of different density functional and wave function theory results provides insight into the performance of the different methods when applied to strongly correlated systems such asmore » polyradicals. We also show that canonical molecular orbitals for species like large copper-containing diradicals fail to correctly represent the underlying electronic structure due to highly non-Koopmans character, while density-based analysis of the same wave function delivers a clear picture of bonding pattern.« less

Characterizing bonding patterns in diradicals and triradicals by density-based wave function analysis: A uniform approach

DOE PAGES

Orms, Natalie; Rehn, Dirk; Dreuw, Andreas; ...

2017-12-21

Density-based wave function analysis enables unambiguous comparisons of electronic structure computed by different methods and removes ambiguity of orbital choices. Here, we use this tool to investigate the performance of different spin-flip methods for several prototypical diradicals and triradicals. In contrast to previous calibration studies that focused on energy gaps between high and low spin-states, we focus on the properties of the underlying wave functions, such as the number of effectively unpaired electrons. Comparison of different density functional and wave function theory results provides insight into the performance of the different methods when applied to strongly correlated systems such asmore » polyradicals. We also show that canonical molecular orbitals for species like large copper-containing diradicals fail to correctly represent the underlying electronic structure due to highly non-Koopmans character, while density-based analysis of the same wave function delivers a clear picture of bonding pattern.« less

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.

Scattering mechanisms in shallow undoped Si/SiGe quantum wells

DOE PAGES

Laroche, Dominique; Huang, S. -H.; Nielsen, Erik; ...

2015-10-07

We report the magneto-transport study and scattering mechanism analysis of a series of increasingly shallow Si/SiGe quantum wells with depth ranging from ~ 100 nm to ~ 10 nm away from the heterostructure surface. The peak mobility increases with depth, suggesting that charge centers near the oxide/semiconductor interface are the dominant scattering source. The power-law exponent of the electron mobility versus density curve, μ ∝ n α, is extracted as a function of the depth of the Si quantum well. At intermediate densities, the power-law dependence is characterized by α ~ 2.3. At the highest achievable densities in the quantummore » wells buried at intermediate depth, an exponent α ~ 5 is observed. Lastly, we propose and show by simulations that this increase in the mobility dependence on the density can be explained by a non-equilibrium model where trapped electrons smooth out the potential landscape seen by the two-dimensional electron gas.« less

Ligand Electron Density Shape Recognition Using 3D Zernike Descriptors

NASA Astrophysics Data System (ADS)

Gunasekaran, Prasad; Grandison, Scott; Cowtan, Kevin; Mak, Lora; Lawson, David M.; Morris, Richard J.

We present a novel approach to crystallographic ligand density interpretation based on Zernike shape descriptors. Electron density for a bound ligand is expanded in an orthogonal polynomial series (3D Zernike polynomials) and the coefficients from this expansion are employed to construct rotation-invariant descriptors. These descriptors can be compared highly efficiently against large databases of descriptors computed from other molecules. In this manuscript we describe this process and show initial results from an electron density interpretation study on a dataset containing over a hundred OMIT maps. We could identify the correct ligand as the first hit in about 30 % of the cases, within the top five in a further 30 % of the cases, and giving rise to an 80 % probability of getting the correct ligand within the top ten matches. In all but a few examples, the top hit was highly similar to the correct ligand in both shape and chemistry. Further extensions and intrinsic limitations of the method are discussed.

A Si IV/O IV Electron Density Diagnostic for the Analysis of IRIS Solar Spectra

NASA Astrophysics Data System (ADS)

Young, P. R.; Keenan, F. P.; Milligan, R. O.; Peter, H.

2018-04-01

Solar spectra of ultraviolet bursts and flare ribbons from the Interface Region Imaging Spectrograph (IRIS) have suggested high electron densities of > {10}12 cm‑3 at transition region temperatures of 0.1 MK, based on large intensity ratios of Si IV λ1402.77 to O IV λ1401.16. In this work, a rare observation of the weak O IV λ1343.51 line is reported from an X-class flare that peaked at 21:41 UT on 2014 October 24. This line is used to develop a theoretical prediction of the Si IV λ1402.77 to O IV λ1401.16 ratio as a function of density that is recommended to be used in the high-density regime. The method makes use of new pressure-dependent ionization fractions that take account of the suppression of dielectronic recombination at high densities. It is applied to two sequences of flare kernel observations from the October 24 flare. The first shows densities that vary between 3× {10}12 and 3× {10}13 cm‑3 over a seven-minute period, while the second location shows stable density values of around 2× {10}12 cm‑3 over a three-minute period.

Effect of density of states peculiarities on Hund's metal behavior

NASA Astrophysics Data System (ADS)

Belozerov, A. S.; Katanin, A. A.; Anisimov, V. I.

2018-03-01

We investigate a possibility of Hund's metal behavior in the Hubbard model with asymmetric density of states having peak(s). Specifically, we consider the degenerate two-band model and compare its results to the five-band model with realistic density of states of iron and nickel, showing that the obtained results are more general, provided that the hybridization between states of different symmetry is sufficiently small. We find that quasiparticle damping and the formation of local magnetic moments due to Hund's exchange interaction are enhanced by both the density of states asymmetry, which yields stronger correlated electron or hole excitations, and the larger density of states at the Fermi level, increasing the number of virtual electron-hole excitations. For realistic densities of states, these two factors are often interrelated because the Fermi level is attracted towards peaks of the density of states. We discuss the implication of the obtained results to various substances and compounds, such as transition metals, iron pnictides, and cuprates.

Radial Profiles of the Plasma Electron Characteristics in a 30 kW Arc Jet

NASA Technical Reports Server (NTRS)

Codron, Douglas A.; Nawaz, Anuscheh

2013-01-01

The present effort aims to strengthen modeling work conducted at the NASA Ames Research Center by measuring the critical plasma electron characteristics within and slightly outside of an arc jet plasma column. These characteristics are intended to give physical insights while assisting in the formulation of boundary conditions to validate full scale simulations. Single and triple Langmuir probes have been used to achieve estimates of the electron temperature (T(sub e)), electron number density (n(sub e)) and plasma potential (outside of the plasma column) as probing location is varied radially from the flow centerline. Both the electron temperature and electron number density measurements show a large dependence on radial distance from the plasma column centerline with T(sub e) approx. = (3 - 12 eV and n(sub e) approx. = 10(exp 12) - 10(exp 14)/cu cm.

Defect-mediated transport and electronic irradiation effect in individual domains of CVD-grown monolayer MoS 2

DOE PAGES

Durand, Corentin; Zhang, Xiaoguang; Fowlkes, Jason; ...

2015-01-16

We study the electrical transport properties of atomically thin individual crystalline grains of MoS 2 with four-probe scanning tunneling microscopy. The monolayer MoS 2 domains are synthesized by chemical vapor deposition on SiO 2/Si substrate. Temperature dependent measurements on conductance and mobility show that transport is dominated by an electron charge trapping and thermal release process with very low carrier density and mobility. The effects of electronic irradiation are examined by exposing the film to electron beam in the scanning electron microscope in an ultrahigh vacuum environment. The irradiation process is found to significantly affect the mobility and the carriermore » density of the material, with the conductance showing a peculiar time-dependent relaxation behavior. It is suggested that the presence of defects in active MoS 2 layer and dielectric layer create charge trapping sites, and a multiple trapping and thermal release process dictates the transport and mobility characteristics. The electron beam irradiation promotes the formation of defects and impact the electrical properties of MoS 2. Finally, our study reveals the important roles of defects and the electron beam irradiation effects in the electronic properties of atomic layers of MoS 2.« less

Electron Transfer Mechanism in Gold Surface Modified with Self-Assembly Monolayers from First Principles

NASA Astrophysics Data System (ADS)

Lima, Filipe C. D. A.; Iost, Rodrigo M.; Crespilho, Frank N.; Caldas, Marília J.; Calzolari, Arrigo; Petrilli, Helena M.

2013-03-01

We report the investigation of electron tunneling mechanism of peptide ferrocenyl-glycylcystamine self-assembled monolayers (SAMs) onto Au (111) electrode surfaces. Recent experimental investigations showed that electron transfer in peptides can occur across long distances by separating the donor from the acceptor. This mechanism can be further fostered by the presence of electron donor terminations of Fc terminal units on SAMs but the charge transfer mechanism is still not clear. We study the interaction of the peptide ferrocenyl-glycylcystamine on the Au (111) from first principles calculations to evaluate the electron transfer mechanism. For this purpose, we used the Kohn Sham (KS) scheme for the Density Functional Theory (DFT) as implemented in the Quantum-ESPRESSO suit of codes, using Vandebilt ultrasoft pseudopotentials and GGA-PBE exchange correlation functional to evaluate the ground-state atomic and electronic structure of the system. The analysis of KS orbital at the Fermi Energy showed high electronic density localized in Fc molecules and the observation of a minor contribution from the solvent and counter ion. Based on the results, we infer evidences of electron tunneling mechanism from the molecule to the Au(111). We acknowledge FAPESP for grant support. Also, LCCA/USP, RICE and CENAPAD for computational resources.

A theoretical study of structural and electronic properties of pentacene/Al(100) interface.

PubMed

Saranya, G; Nair, Shiny; Natarajan, V; Kolandaivel, P; Senthilkumar, K

2012-09-01

The first principle calculations within the framework of density functional theory have been performed for the pentacene molecule deposited on the aluminum Al(100) substrate to study the structural and electronic properties of the pentacene/Al(100) interface. The most stable configuration was found at bridge site with 45° rotation of the pentacene molecule on Al(100) surface with a vertical distance of 3.4 Å within LDA and 3.8 Å within GGA functionals. The calculated adsorption energy reveals that the adsorption of pentacene molecule on Al(100) surface is physisorption. For the stable adsorption geometry the electronic properties such as density of states (DOS), partial density of states (PDOS), Mulliken population analysis and Schottky barrier height are studied. The analysis of atomic charge, DOS and PDOS show that the charge is transferred from the Al(100) surface to pentacene molecule, and the transferred charge is about -0.05 electrons. For the adsorbed system, the calculated Schottky barrier height for hole and electron transport is 0.27 and 1.55 eV, respectively. Copyright © 2012 Elsevier Inc. All rights reserved.

Coulomb Impurity Potential RbCl Quantum Pseudodot Qubit

NASA Astrophysics Data System (ADS)

Ma, Xin-Jun; Qi, Bin; Xiao, Jing-Lin

2015-08-01

By employing a variational method of Pekar type, we study the eigenenergies and the corresponding eigenfunctions of the ground and the first-excited states of an electron strongly coupled to electron-LO in a RbCl quantum pseudodot (QPD) with a hydrogen-like impurity at the center. This QPD system may be used as a two-level quantum qubit. The expressions of electron's probability density versus time and the coordinates, and the oscillating period versus the Coulombic impurity potential and the polaron radius have been derived. The investigated results indicate ① that the probability density of the electron oscillates in the QPD with a certain oscillating period of , ② that due to the presence of the asymmetrical potential in the z direction of the RbCl QPD, the electron probability density shows double-peak configuration, whereas there is only one peak if the confinement is a two-dimensional symmetric structure in the xy plane of the QPD, ③ that the oscillation period is a decreasing function of the Coulombic impurity potential, whereas it is an increasing one of the polaron radius.

Characteristics of temporal evolution of particle density and electron temperature in helicon discharge

NASA Astrophysics Data System (ADS)

Yang, Xiong; Cheng, Mousen; Guo, Dawei; Wang, Moge; Li, Xiaokang

2017-10-01

On the basis of considering electrochemical reactions and collision relations in detail, a direct numerical simulation model of a helicon plasma discharge with three-dimensional two-fluid equations was employed to study the characteristics of the temporal evolution of particle density and electron temperature. With the assumption of weak ionization, the Maxwell equations coupled with the plasma parameters were directly solved in the whole computational domain. All of the partial differential equations were solved by the finite element solver in COMSOL MultiphysicsTM with a fully coupled method. In this work, the numerical cases were calculated with an Ar working medium and a Shoji-type antenna. The numerical results indicate that there exist two distinct modes of temporal evolution of the electron and ground atom density, which can be explained by the ion pumping effect. The evolution of the electron temperature is controlled by two schemes: electromagnetic wave heating and particle collision cooling. The high RF power results in a high peak electron temperature while the high gas pressure leads to a low steady temperature. In addition, an OES experiment using nine Ar I lines was conducted using a modified CR model to verify the validity of the results by simulation, showing that the trends of temporal evolution of electron density and temperature are well consistent with the numerically simulated ones.

An amplitude modulated radio frequency plasma generator

NASA Astrophysics Data System (ADS)

Lei, Fan; Li, Xiaoping; Liu, Yanming; Liu, Donglin; Yang, Min; Xie, Kai; Yao, Bo

2017-04-01

A glow discharge plasma generator and diagnostic system has been developed to study the effects of rapidly variable plasmas on electromagnetic wave propagation, mimicking the plasma sheath conditions encountered in space vehicle reentry. The plasma chamber is 400 mm in diameter and 240 mm in length, with a 300-mm-diameter unobstructed clear aperture. Electron densities produced are in the mid 1010 electrons/cm3. An 800 W radio frequency (RF) generator is capacitively coupled through an RF matcher to an internally cooled stainless steel electrode to form the plasma. The RF power is amplitude modulated by a waveform generator that operates at different frequencies. The resulting plasma contains electron density modulations caused by the varying power levels. A 10 GHz microwave horn antenna pair situated on opposite sides of the chamber serves as the source and detector of probe radiation. The microwave power feed to the source horn is split and one portion is sent directly to a high-speed recording oscilloscope. On mixing this with the signal from the pickup horn antenna, the plasma-induced phase shift between the two signals gives the path-integrated electron density with its complete time dependent variation. Care is taken to avoid microwave reflections and extensive shielding is in place to minimize electronic pickup. Data clearly show the low frequency modulation of the electron density as well as higher harmonics and plasma fluctuations.

NO-sensing performance of vacancy defective monolayer MoS2 predicted by density function theory

NASA Astrophysics Data System (ADS)

Li, Feifei; Shi, Changmin

2018-03-01

Using density functional theory (DFT), we predict the NO-sensing performance of monolayer MoS2 (MoS2-MLs) with and without MoS3-vacancy/S-vacancy defects. Our theoretical results demonstrate that MoS3- and S-vacancy defective MoS2-MLs show stronger chemisorption and greater electron transfer effects than pure MoS2-MLs. The charge transfer analysis showed pure and defective MoS2-MLs all act as donors. Both MoS3-vacancy and S-vacancy defects induce dramatic changes of electronic properties of MoS2-MLs, which have direct relationship with gas sensing performance. In addition, S-vacancy defect leads to more electrons transfer to NO molecule than MoS3-vacancy defect. The H2O molecule urges more electrons transfer from MoS3- or S-vacancy defective MoS2-MLs to NO molecule. We believe that this calculation results will provide some information for future experiment.

Hydrogen treatment as a detergent of electronic trap states in lead chalcogenide nanoparticles

DOE PAGES

Vörös, Márton; Brawand, Nicholas P.; Galli, Giulia

2016-11-15

Lead chalcogenide (PbX) nanoparticles are promising materials for solar energy conversion. However, the presence of trap states in their electronic gap limits their usability, and developing a universal strategy to remove trap states is a persistent challenge. Using calculations based on density functional theory, we show that hydrogen acts as an amphoteric impurity on PbX nanoparticle surfaces; hydrogen atoms may passivate defects arising from ligand imbalance or off-stoichiometric surface terminations irrespective of whether they originate from cation or anion excess. In addition, we show, using constrained density functional theory calculations, that hydrogen treatment of defective nanoparticles is also beneficial formore » charge transport in films. We also find that hydrogen adsorption on stoichiometric nanoparticles leads to electronic doping, preferentially n-type. Lastly, our findings suggest that postsynthesis hydrogen treatment of lead chalcogenide nanoparticle films is a viable approach to reduce electronic trap states or to dope well-passivated films.« less

Characterization of swift heavy ion irradiation damage in ceria

DOE PAGES

Yablinsky, Clarissa A.; Devanathan, Ram; Pakarinen, Janne; ...

2015-03-04

Swift heavy ion induced radiation damage is investigated for ceria (CeO 2), which serves as a UO 2 fuel surrogate. Microstructural changes resulting from an irradiation with 940 MeV gold ions of 42 keV/nm electronic energy loss are investigated by means of electron microscopy accompanied by electron energy loss spectroscopy showing that there exists a small density reduction in the ion track core. While chemical changes in the ion track are not precluded, evidence of them was not observed. Classical molecular dynamics simulations of thermal spikes in CeO 2 with an energy deposition of 12 and 36 keV/nm show damagemore » consisting of isolated point defects at 12 keV/nm, and defect clusters at 36 keV/nm, with no amorphization at either energy. Furthermore, inferences are drawn from modeling about density changes in the ion track and the formation of interstitial loops that shed light on features observed by electron microscopy of swift heavy ion irradiated ceria.« less

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.

Non-Born-Oppenheimer electronic and nuclear densities for a Hooke-Calogero three-particle model: non-uniqueness of density-derived molecular structure.

PubMed

Ludeña, E V; Echevarría, L; Lopez, X; Ugalde, J M

2012-02-28

We consider the calculation of non-Born-Oppenheimer, nBO, one-particle densities for both electrons and nuclei. We show that the nBO one-particle densities evaluated in terms of translationally invariant coordinates are independent of the wavefunction describing the motion of center of mass of the whole system. We show that they depend, however, on an arbitrary reference point from which the positions of the vectors labeling the particles are determined. We examine the effect that this arbitrary choice has on the topology of the one-particle density by selecting the Hooke-Calogero model of a three-body system for which expressions for the one-particle densities can be readily obtained in analytic form. We extend this analysis to the one-particle densities obtained from full Coulomb interaction wavefunctions for three-body systems. We conclude, in view of the fact that there is a close link between the choice of the reference point and the topology of one-particle densities that the molecular structure inferred from the topology of these densities is not unique. We analyze the behavior of one-particle densities for the Hooke-Calogero Born-Oppenheimer, BO, wavefunction and show that topological transitions are also present in this case for a particular mass value of the light particles even though in the BO regime the nuclear masses are infinite. In this vein, we argue that the change in topology caused by variation of the mass ratio between light and heavy particles does not constitute a true indication in the nBO regime of the emergence of molecular structure.

Non-Born-Oppenheimer electronic and nuclear densities for a Hooke-Calogero three-particle model: Non-uniqueness of density-derived molecular structure

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

Ludena, E. V.; Echevarria, L.; Lopez, X.

2012-02-28

We consider the calculation of non-Born-Oppenheimer, nBO, one-particle densities for both electrons and nuclei. We show that the nBO one-particle densities evaluated in terms of translationally invariant coordinates are independent of the wavefunction describing the motion of center of mass of the whole system. We show that they depend, however, on an arbitrary reference point from which the positions of the vectors labeling the particles are determined. We examine the effect that this arbitrary choice has on the topology of the one-particle density by selecting the Hooke-Calogero model of a three-body system for which expressions for the one-particle densities canmore » be readily obtained in analytic form. We extend this analysis to the one-particle densities obtained from full Coulomb interaction wavefunctions for three-body systems. We conclude, in view of the fact that there is a close link between the choice of the reference point and the topology of one-particle densities that the molecular structure inferred from the topology of these densities is not unique. We analyze the behavior of one-particle densities for the Hooke-Calogero Born-Oppenheimer, BO, wavefunction and show that topological transitions are also present in this case for a particular mass value of the light particles even though in the BO regime the nuclear masses are infinite. In this vein, we argue that the change in topology caused by variation of the mass ratio between light and heavy particles does not constitute a true indication in the nBO regime of the emergence of molecular structure.« less

Erosion and refilling of the plasmasphere during a geomagnetic storm modeled by a neural network

NASA Astrophysics Data System (ADS)

Chu, X. N.; Bortnik, J.; Li, W.; Ma, Q.; Angelopoulos, V.; Thorne, R. M.

2017-07-01

We present a history-dependent model of the equatorial plasma density of the inner magnetosphere using a feedforward neural network with two hidden layers. As the model inputs, we take locations and time series of SYM-H, AL, and F10.7 indices. By considering not only the instantaneous values but also the past values of geomagnetic and solar indices, the model is history dependent on levels of geomagnetic and solar activity. The modeled electron density is continuous both spatially and temporally so that the evolution of the density can be studied (such as plasmaspheric refilling). The model is trained using the electron density inferred from the spacecraft potential from three THEMIS probes. The equatorial electron density is shown to be accurately reconstructed with a correlation coefficient of r 0.953 between data and model target. Since the model is history dependent, it succeeds in reconstructing various density features and dynamic behaviors, such as the quiet time plasmasphere, erosion and recovery of the plasmasphere, as well as the plume formation during a storm on 4 February 2011. Our model may provide unprecedented insight into the behavior of the equatorial density at any time and location; as an example we show the inferred refilling rate from our model and compare it to previous estimates.

On the Relative Importance of Convection and Temperature on the Behavior of the Ionosphere in North American during January 6-12, 1997

NASA Technical Reports Server (NTRS)

Richards, P. G.; Buonsanto, M. J.; Reinisch, B. W.; Holt, J.; Fennelly, J. A.; Scali, J. L.; Comfort, R. H.; Germany, G. A.; Spann, J.; Brittnacher, M.

1999-01-01

Measurements from a network of digisondes and an incoherent scatter radar In Eastern North American For January 6-12, 1997 have been compared with the Field Line Interhemispheric Plasma (FLIP) model which now includes the effects of electric field convective. With the exception of Bermuda, the model reproduces the daytime electron density very well most of the time. As is typical behavior for winter solar minimum on magnetically undisturbed nights, the measurements at Millstone Hill show high electron temperatures before midnight followed by a rapid decay, which is accompanied by a pronounced density enhancement in the early morning hours. The FLIP model reproduces the nighttime density enhancement well, provided the model is constrained to follow the topside electron temperature and the flux tube is full. Similar density enhancements are seen at Goose Bay, Wallops Island and Bermuda. However, the peak height variation and auroral images indicate the density enhancements at Goose Bay are most likely due to particle precipitation. Contrary to previously published work we find that the nighttime density variation at Millstone Hill is driven by the temperature behavior and not the other way around. Thus, in both the data and model, the overall nighttime density is lowered and the enhancement does not occur if the temperature remains high all night. Our calculations show that convections of plasma from higher magnetic latitudes does not cause the observed density maximum but it may enhance the density maximum if over-full flux tubes are convected over the station. On the other had, convection of flux tubes with high temperatures and depleted densities may prevent the density maximum from occurring. Despite the success in modeling the nighttime density enhancements, there remain two unresolved problems. First, the measured density decays much faster than the modeled density near sunset at Millstone Hill and Goose Bay though not at lower latitude stations. Second, we cannot fully explain the large temperatures before midnight nor the sudden decay near midnight.

How Often Do Thermally Excited 630.0 nm Emissions Occur in the Polar Ionosphere?

NASA Astrophysics Data System (ADS)

Kwagala, Norah Kaggwa; Oksavik, Kjellmar; Lorentzen, Dag A.; Johnsen, Magnar G.

2018-01-01

This paper studies thermally excited emissions in the polar ionosphere derived from European Incoherent Scatter Svalbard radar measurements from the years 2000-2015. The peak occurrence is found around magnetic noon, where the radar observations show cusp-like characteristics. The ionospheric, interplanetary magnetic field and solar wind conditions favor dayside magnetic reconnection as the dominant driving process. The thermal emissions occur 10 times more frequently on the dayside than on the nightside, with an average intensity of 1-5 kR. For typical electron densities in the polar ionosphere (2 × 1011 m-3), we find the peak occurrence rate to occur for extreme electron temperatures (>3000 K), which is consistent with assumptions in literature. However, for extreme electron densities (>5 × 1011 m-3), we can now report on a completely new population of thermal emissions that may occur at much lower electron temperatures (˜2300 K). The empirical atmospheric model (NRLMSISE-00) suggests that the latter population is associated with enhanced neutral atomic oxygen densities.

Hydrodynamic electronic fluid instability in GaAs MESFETs at terahertz frequencies

NASA Astrophysics Data System (ADS)

Li, Kang; Hao, Yue; Jin, Xiaoqi; Lu, Wu

2018-01-01

III-V compound semiconductor field effect transistors (FETs) are potential candidates as solid state THz emitters and detectors due to plasma wave instability in these devices. Using a 2D hydrodynamic model, here we present the numerical studies of electron fluid instability in a FET structure. The model is implemented in a GaAs MESFET structure with a gate length of 0.2 µm as a testbed by taking into account the non-equilibrium transport and multi-valley non-parabolicity energy bands. The results show that the electronic density instability in the channel can produce stable periodic oscillations at THz frequencies. Along with stable oscillations, negative differential resistance in output characteristics is observed. The THz emission energy density increases monotonically with the drain bias. The emission frequency of electron density oscillations can be tuned by both gate and drain biases. The results suggest that III-V FETs can be a kind of versatile THz devices with good tunability on both radiative power and emission frequency.

Neurite density from magnetic resonance diffusion measurements at ultrahigh field: Comparison with light microscopy and electron microscopy

PubMed Central

Jespersen, Sune N.; Bjarkam, Carsten R.; Nyengaard, Jens R.; Chakravarty, M. Mallar; Hansen, Brian; Vosegaard, Thomas; Østergaard, Leif; Yablonskiy, Dmitriy; Nielsen, Niels Chr.; Vestergaard-Poulsen, Peter

2010-01-01

Due to its unique sensitivity to tissue microstructure, diffusion-weighted magnetic resonance imaging (MRI) has found many applications in clinical and fundamental science. With few exceptions, a more precise correspondence between physiological or biophysical properties and the obtained diffusion parameters remain uncertain due to lack of specificity. In this work, we address this problem by comparing diffusion parameters of a recently introduced model for water diffusion in brain matter to light microscopy and quantitative electron microscopy. Specifically, we compare diffusion model predictions of neurite density in rats to optical myelin staining intensity and stereological estimation of neurite volume fraction using electron microscopy. We find that the diffusion model describes data better and that its parameters show stronger correlation with optical and electron microscopy, and thus reflect myelinated neurite density better than the more frequently used diffusion tensor imaging (DTI) and cumulant expansion methods. Furthermore, the estimated neurite orientations capture dendritic architecture more faithfully than DTI diffusion ellipsoids. PMID:19732836

GPU-Accelerated Large-Scale Electronic Structure Theory on Titan with a First-Principles All-Electron Code

NASA Astrophysics Data System (ADS)

Huhn, William Paul; Lange, Björn; Yu, Victor; Blum, Volker; Lee, Seyong; Yoon, Mina

Density-functional theory has been well established as the dominant quantum-mechanical computational method in the materials community. Large accurate simulations become very challenging on small to mid-scale computers and require high-performance compute platforms to succeed. GPU acceleration is one promising approach. In this talk, we present a first implementation of all-electron density-functional theory in the FHI-aims code for massively parallel GPU-based platforms. Special attention is paid to the update of the density and to the integration of the Hamiltonian and overlap matrices, realized in a domain decomposition scheme on non-uniform grids. The initial implementation scales well across nodes on ORNL's Titan Cray XK7 supercomputer (8 to 64 nodes, 16 MPI ranks/node) and shows an overall speed up in runtime due to utilization of the K20X Tesla GPUs on each Titan node of 1.4x, with the charge density update showing a speed up of 2x. Further acceleration opportunities will be discussed. Work supported by the LDRD Program of ORNL managed by UT-Battle, LLC, for the U.S. DOE and by the Oak Ridge Leadership Computing Facility, which is a DOE Office of Science User Facility supported under Contract DE-AC05-00OR22725.

Symmetry and electronic structure of noble-metal nanoparticles and the role of relativity.

PubMed

Häkkinen, Hannu; Moseler, Michael; Kostko, Oleg; Morgner, Nina; Hoffmann, Margarita Astruc; von Issendorff, Bernd

2004-08-27

We present high resolution UV-photoelectron spectra of cold mass selected Cun-, Agn-, and Aun- with n=53-58. The observed electron density of states is not the expected simple electron shell structure, but is strongly influenced by electron-lattice interactions. Only Cu55- and Ag55- exhibit highly degenerate states. This is a direct consequence of their icosahedral symmetry, as is confirmed by density functional theory calculations. Neighboring sizes exhibit perturbed electronic structures, as they are formed by removal or addition of atoms to the icosahedron and therefore have lower symmetries. Gold clusters in the same size range show completely different spectra with almost no degeneracy, which indicates that they have structures of much lower symmetry. This behavior is related to strong relativistic bonding effects in gold, as demonstrated by ab initio calculations for Au55-.

High-density two-dimensional electron system induced by oxygen vacancies in ZnO

NASA Astrophysics Data System (ADS)

Rödel, T. C.; Dai, J.; Fortuna, F.; Frantzeskakis, E.; Le Fèvre, P.; Bertran, F.; Kobayashi, M.; Yukawa, R.; Mitsuhashi, T.; Kitamura, M.; Horiba, K.; Kumigashira, H.; Santander-Syro, A. F.

2018-05-01

We realize a two-dimensional electron system (2DES) in ZnO by simply depositing pure aluminum on its surface in ultrahigh vacuum and characterize its electronic structure by using angle-resolved photoemission spectroscopy. The aluminum oxidizes into alumina by creating oxygen vacancies that dope the bulk conduction band of ZnO and confine the electrons near its surface. The electron density of the 2DES is up to two orders of magnitude higher than those obtained in ZnO heterostructures. The 2DES shows two s -type subbands, that we compare with the d -like 2DESs in titanates, with clear signatures of many-body interactions that we analyze through a self-consistent extraction of the system self-energy and a modeling as a coupling of a two-dimensional Fermi liquid with a Debye distribution of phonons.

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.

On the Relation Between Soft Electron Precipitations in the Cusp Region and Solar Wind Coupling Functions

NASA Astrophysics Data System (ADS)

Dang, Tong; Zhang, Binzheng; Wiltberge, Michael; Wang, Wenbin; Varney, Roger; Dou, Xiankang; Wan, Weixing; Lei, Jiuhou

2018-01-01

In this study, the correlations between the fluxes of precipitating soft electrons in the cusp region and solar wind coupling functions are investigated utilizing the Lyon-Fedder-Mobarry global magnetosphere model simulations. We conduct two simulation runs during periods from 20 March 2008 to 16 April 2008 and from 15 to 24 December 2014, which are referred as "Equinox Case" and "Solstice Case," respectively. The simulation results of Equinox Case show that the plasma number density in the high-latitude cusp region scales well with the solar wind number density (ncusp/nsw=0.78), which agrees well with the statistical results from the Polar spacecraft measurements. For the Solstice Case, the plasma number density of high-latitude cusp in both hemispheres increases approximately linearly with upstream solar wind number density with prominent hemispheric asymmetry. Due to the dipole tilt effect, the average number density ratio ncusp/nsw in the Southern (summer) Hemisphere is nearly 3 times that in the Northern (winter) Hemisphere. In addition to the solar wind number density, 20 solar wind coupling functions are tested for the linear correlation with the fluxes of precipitating cusp soft electrons. The statistical results indicate that the solar wind dynamic pressure p exhibits the highest linear correlation with the cusp electron fluxes for both equinox and solstice conditions, with correlation coefficients greater than 0.75. The linear regression relations for equinox and solstice cases may provide an empirical calculation for the fluxes of cusp soft electron precipitation based on the upstream solar wind driving conditions.

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

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.

PREDICTIONS OF ION PRODUCTION RATES AND ION NUMBER DENSITIES WITHIN THE DIAMAGNETIC CAVITY OF COMET 67P/CHURYUMOV-GERASIMENKO AT PERIHELION

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

Vigren, E.; Galand, M., E-mail: e.vigren@imperial.ac.uk

2013-07-20

We present a one-dimensional ion chemistry model of the diamagnetic cavity of comet 67P/Churyumov-Gerasimenko, the target comet for the ESA Rosetta mission. We solve the continuity equations for ionospheric species and predict number densities of electrons and selected ions considering only gas-phase reactions. We apply the model to the subsolar direction and consider conditions expected to be encountered by Rosetta at perihelion (1.29 AU) in 2015 August. Our default simulation predicts a maximum electron number density of {approx}8 Multiplication-Sign 10{sup 4} cm{sup -3} near the surface of the comet, while the electron number densities for cometocentric distances r > 10more » km are approximately proportional to 1/r {sup 1.23} assuming that the electron temperature is equal to the neutral temperature. We show that even a small mixing ratio ({approx}0.3%-1%) of molecules having higher proton affinity than water is sufficient for the proton transfer from H{sub 3}O{sup +} to occur so readily that other ions than H{sub 3}O{sup +}, such as NH{sub 4} {sup +} or CH{sub 3}OH{sub 2} {sup +}, become dominant in terms of volume mixing ratio in part of, if not throughout, the diamagnetic cavity. Finally, we test how the predicted electron and ion densities are influenced by changes of model input parameters, including the neutral background, the impinging EUV solar spectrum, the solar zenith angle, the cross sections for photo- and electron-impact processes, the electron temperature profile, and the temperature dependence of ion-neutral reactions.« less

Properties of the solar wind electrons between 1 and 3.3 AU from Ulysses thermal noise measurements

NASA Technical Reports Server (NTRS)

Maksimovic, M.; Hoang, S.; Bougeret, J. L.

1995-01-01

In order to describe the distribution function f(v) of the solar wind electrons, the simplest model which is commonly used consists of the sum of two Maxwellians representing two distinct populations: a core (density n(sub c), temperature T(sub c)) and a halo (density n(sub h), temperature T(sub h)). It is possible, with the latter assumptions on the electron f(v), to determine the quasi-thermal noise (QTN) induced on an antenna by the motion of the ambient electrons in the solar wind. Using this distribution and the spectroscopy of thermal noise measurements from the radio receiver on Ulysses in the ecliptic plane, we deduce the total electron density N(sub e), the core temperature T(sub c), and the core and halo kinetic pressures N(sub c)T(sub c) and N(sub h)T(sub h). From these electron parameters, we can define a 'global' electron temperature as T(sub e) = (N(sub c)T(sub c) + N(sub h)T(sub h))/N(sub e). Here we present different radial gradients of T(sub e), between 1 and 3.3 AU, as a function of three classes of N(sub e) at 1 AU: low, intermediate, and high densities. In general all these gradients are found to be positive with different polytrope power law indexes between N(sub e) and T(sub e), which are in general lower than unity. We also show different behaviors of the ratio N(sub h)T(sub h)/N(sub c)T(sub c) for each density class considered. Some possible interpretations for these observations are discussed.

Electronic transport in disordered MoS2 nanoribbons

NASA Astrophysics Data System (ADS)

Ridolfi, Emilia; Lima, Leandro R. F.; Mucciolo, Eduardo R.; Lewenkopf, Caio H.

2017-01-01

We study the electronic structure and transport properties of zigzag and armchair monolayer molybdenum disulfide nanoribbons using an 11-band tight-binding model that accurately reproduces the material's bulk band structure near the band gap. We study the electronic properties of pristine zigzag and armchair nanoribbons, paying particular attention to the edges states that appear within the MoS2 bulk gap. By analyzing both their orbital composition and their local density of states, we find that in zigzag-terminated nanoribbons these states can be localized at a single edge for certain energies independent of the nanoribbon width. We also study the effects of disorder in these systems using the recursive Green's function technique. We show that for the zigzag nanoribbons, the conductance due to the edge states is strongly suppressed by short-range disorder such as vacancies. In contrast, the local density of states still shows edge localization. We also show that long-range disorder has a small effect on the transport properties of nanoribbons within the bulk gap energy window.

The effect of a longitudinal density gradient on electron plasma wake field acceleration

NASA Astrophysics Data System (ADS)

Tsiklauri, David

2016-12-01

Three-dimensional, particle-in-cell, fully electromagnetic simulations of electron plasma wake field acceleration in the blow-out regime are presented. Earlier results are extended by (i) studying the effect of a longitudinal density gradient, (ii) avoiding the use of a co-moving simulation box, (iii) inclusion of ion motion, and (iv) studying fully electromagnetic plasma wake fields. It is established that injecting driving and trailing electron bunches into a positive density gradient of 10-fold increasing density over 10 cm long lithium vapour plasma results in spatially more compact and three times larger, compared with the uniform density case, electric fields (-6.4×1010 V m-1), leading to acceleration of the trailing bunch up to 24.4 GeV (starting from an initial 20.4 GeV), with energy transfer efficiencies from the leading to trailing bunch of 75%. In the uniform density case, a -2.5×1010 V m-1 wake is created leading to acceleration of the trailing bunch up to 22.4 GeV, with energy transfer efficiencies of 65%. It is also established that injecting the electron bunches into a negative density gradient of 10-fold decreasing density over 10 cm long plasma results in spatially more spread and two and a half smaller electric fields (-1.0×1010 V m-1), leading to a weaker acceleration of the trailing bunch up to 21.4 GeV, with energy transfer efficiencies of 45%. Taking ion motions into consideration shows that in the plasma wake ion number density can increase over a few times the background value. It is also shown that transverse electromagnetic fields in a plasma wake are of the same order as the longitudinal (electrostatic) ones.

3D electron density distributions in the solar corona during solar minima: assessment for more realistic solar wind modeling

NASA Astrophysics Data System (ADS)

de Patoul, J.; Foullon, C.; Riley, P.

2015-12-01

Knowledge of the electron density distribution in the solar corona put constraints on the magnetic field configurations for coronal modeling, and on initial conditions for solar wind modeling. We work with polarized SOHO/LASCO-C2 images from the last two recent minima of solar activity (1996-1997 and 2008-2010), devoid of coronal mass ejections. We derive the 4D electron density distributions in the corona by applying a newly developed time-dependent tomographic reconstruction method. First we compare the density distributions obtained from tomography with magnetohydrodynamic (MHD) solutions. The tomography provides more accurate distributions of electron densities in the polar regions, and we find that the observed density varies with the solar cycle in both polar and equatorial regions. Second, we find that the highest-density structures do not always correspond to the predicted large-scale heliospheric current sheet or its helmet streamer but can follow the locations of pseudo-streamers. We conclude that tomography offers reliable density distribution in the corona, reproducing the slow time evolution of coronal structures, without prior knowledge of the coronal magnetic field over a full rotation. Finally, we suggest that the highest-density structures show a differential rotation well above the surface depending on how it is magnetically connected to the surface. Such valuable information on the rotation of large-scale structures could help to connect the sources of the solar wind to their in-situ counterparts in future missions such as Solar Orbiter and Solar Probe Plus. This research combined with the MHD coronal modeling efforts has the potential to increase the reliability for future space weather forecasting.

Energetic electron precipitation associated with pulsating aurora: EISCAT and Van Allen Probe observations

DOE PAGES

Miyoshi, Y.; Oyama, S.; Saito, S.; ...

2015-04-21

Pulsating auroras show quasi-periodic intensity modulations caused by the precipitation of energetic electrons of the order of tens of keV. It is expected theoretically that not only these electrons but also subrelativistic/relativistic electrons precipitate simultaneously into the ionosphere owing to whistler mode wave-particle interactions. The height-resolved electron density profile was observed with the European Incoherent Scatter (EISCAT) Tromsø VHF radar on 17 November 2012. Electron density enhancements were clearly identified at altitudes >68 km in association with the pulsating aurora, suggesting precipitation of electrons with a broadband energy range from ~10 keV up to at least 200 keV. The riometermore » and network of subionospheric radio wave observations also showed the energetic electron precipitations during this period. During this period, the footprint of the Van Allen Probe-A satellite was very close to Tromsø and the satellite observed rising tone emissions of the lower band chorus (LBC) waves near the equatorial plane. Considering the observed LBC waves and electrons, we conducted a computer simulation of the wave-particle interactions. This showed simultaneous precipitation of electrons at both tens of keV and a few hundred keV, which is consistent with the energy spectrum estimated by the inversion method using the EISCAT observations. This result revealed that electrons with a wide energy range simultaneously precipitate into the ionosphere in association with the pulsating aurora, providing the evidence that pulsating auroras are caused by whistler chorus waves. We suggest that scattering by propagating whistler simultaneously causes both the precipitations of subrelativistic electrons and the pulsating aurora.« less

Energetic electron precipitation associated with pulsating aurora: EISCAT and Van Allen Probe observations

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

Miyoshi, Y.; Oyama, S.; Saito, S.

Pulsating auroras show quasi-periodic intensity modulations caused by the precipitation of energetic electrons of the order of tens of keV. It is expected theoretically that not only these electrons but also subrelativistic/relativistic electrons precipitate simultaneously into the ionosphere owing to whistler mode wave-particle interactions. The height-resolved electron density profile was observed with the European Incoherent Scatter (EISCAT) Tromsø VHF radar on 17 November 2012. Electron density enhancements were clearly identified at altitudes >68 km in association with the pulsating aurora, suggesting precipitation of electrons with a broadband energy range from ~10 keV up to at least 200 keV. The riometermore » and network of subionospheric radio wave observations also showed the energetic electron precipitations during this period. During this period, the footprint of the Van Allen Probe-A satellite was very close to Tromsø and the satellite observed rising tone emissions of the lower band chorus (LBC) waves near the equatorial plane. Considering the observed LBC waves and electrons, we conducted a computer simulation of the wave-particle interactions. This showed simultaneous precipitation of electrons at both tens of keV and a few hundred keV, which is consistent with the energy spectrum estimated by the inversion method using the EISCAT observations. This result revealed that electrons with a wide energy range simultaneously precipitate into the ionosphere in association with the pulsating aurora, providing the evidence that pulsating auroras are caused by whistler chorus waves. We suggest that scattering by propagating whistler simultaneously causes both the precipitations of subrelativistic electrons and the pulsating aurora.« less

Physics based model of D-region variability related to VLF propagation effects

NASA Astrophysics Data System (ADS)

Chakravarty, S. C.

2012-07-01

D-region (~60-85 km) electron density profiles measured using large number of sounding rocket experiments carried out from two Indian low latitude stations show large variations with solar zenith angle, season and solar activity. Similarly the ground based multi frequency radio wave absorption technique has provided continuous data on the morphology of the hourly electron density variations. However suitable models of the D-region electron density profile variations both during quiet and disturbed solar conditions over the Indian region are lacking. The renewed interest in the study of the VLF/LF propagation anomalies taking place through perturbations in the D-region electron densities due to various geophysical phenomena requires the availability of a baseline D-region model over low latitudes. The purpose of this paper is to critically review the physical processes of D-region production and loss of free electrons, dynamical coupling due to variety of vertically propagating atmospheric waves, sudden changes brought about by the solar energetic events like CMEs and different categories of X-ray flares. Low latitude region is not likely to be affected by the PMSE or PCA type of events but the changes due to lightning induced mesospheric red sprites and LEPs need to be considered. Based on this analysis, a preliminary low latitude D-region electron density profile model development is proposed. Sample results would illustrate key requirements from such a model in terms of its effectiveness to simulate the low latitude observations of VLF/LF amplitude and phase variations using waveguide propagation models like LWPC.

Connection formulas for thermal density functional theory

DOE PAGES

Pribram-Jones, A.; Burke, K.

2016-05-23

We show that the adiabatic connection formula of ground-state density functional theory relates the correlation energy to a coupling-constant integral over a purely potential contribution, and is widely used to understand and improve approximations. The corresponding formula for thermal density functional theory is cast as an integral over temperatures instead, ranging upward from the system's physical temperature. We also show how to relate different correlation components to each other, either in terms of temperature or coupling-constant integrations. Lastly, we illustrate our results on the uniform electron gas.

An experimental study of atmospheric pressure dielectric barrier discharge (DBD) in argon

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

Subedi, D. P.; Tyata, R. B.; Shrestha, R.

2014-03-05

In this paper, experimental results on atmospheric pressure argon dielectric barrier discharge (DBD) have been presented. The discharge was generated using a high voltage (0 to 20 kV) power supply operating at frequency of 10 to 30 kHz and was studied by means of electrical and optical measurements. A homogeneous and steady discharge was observed between the electrodes with gap spacing from 1 mm to 3 mm and with a dielectric barrier of thickness 1.5 mm while argon gas is fed at a controlled flow rate of 2liter per min. The electron temperature (T{sub e}) and electron density (n{sub e})more » of the plasma have been determined by means of optical emission spectroscopy. Our results show that the electron density is of the order of 10{sup 16} cm{sup −3} while the electron temperature is estimated to be ∼ 1 eV. The homogeneity and non-thermal nature of the discharge were utilized in the investigation of the change in wettabilty of a polymer sample subjected to the treatment by the discharge. Contact angle analysis showed that the discharge was effective in improving the wettability of low density Polyethylene (LDPE) polymer sample after the treatment.« less

Enhanced superconductivity in the high pressure phase of SnAs studied from first principles

NASA Astrophysics Data System (ADS)

Sreenivasa Reddy, P. V.; Kanchana, V.; Millichamp, T. E.; Vaitheeswaran, G.; Dugdale, S. B.

2017-01-01

First principles calculations are performed using density functional theory and density functional perturbation theory for SnAs. Total energy calculations show the first order phase transition from an NaCl structure to a CsCl one at around 37 GPa, which is also confirmed from enthalpy calculations and agrees well with experimental work. Calculations of the phonon structure and hence the electron-phonon coupling, λep, and superconducting transition temperature, Tc, across the phase diagram are performed. These calculations give an ambient pressure Tc, in the NaCl structure, of 3.08 K, in good agreement with experiment whilst at the transition pressure, in the CsCl structure, a drastically increased value of Tc = 12.2 K is found. Calculations also show a dramatic increase in the electronic density of states at this pressure. The lowest energy acoustic phonon branch in each structure also demonstrates some softening effects. Electronic structure calculations of the Fermi surface in both phases are presented for the first time as well as further calculations of the generalised susceptibility with the inclusion of matrix elements. These calculations indicate that the softening is not derived from Fermi surface nesting and it is concluded to be due to a wavevector-dependent enhancement of the electron-phonon coupling.

Effect of 30 MeV Li3+ ion and 8 MeV electron irradiation on N-channel MOSFETs

NASA Astrophysics Data System (ADS)

Prakash, A. P. G.; Ganesh, K. C. P.; Nagesha, Y. N.; Umakanth, D.; Arora, S. K.; Siddappa, K.

The effect of 30 MeV Li3+ ion and 8 MeV electron irradiation on the threshold voltage (V-TH), the voltage shift due to interface trapped charge (DeltaV(Nit)), the voltage shift due to oxide trapped charge (DeltaV(Not)), the density of interface trapped charge (DeltaN(it)), the density of oxide trapped charge (DeltaN(ot) ) and the drain saturation current (I-D Sat) were studied as a function of fluence. Considerable increase in DeltaN(it) and DeltaN(ot) , and decrease in V-TH and I-D Sat were observed in both types of irradiation. The observed difference in the properties of Li3+ ion and electron irradiated MOSFETs are interpreted on the basis of energy loss process associated with the type of radiation. The study showed that the 30 MeV Li3+ ion irradiation produce more damage when compared to the 8 MeV electron irradiation because of the higher electronic energy loss value. High temperature annealing studies showed that trapped charge generated during ion and electron irradiation was annealed out at 500 degreesC.

Alternative route to charge density wave formation in multiband systems

PubMed Central

Eiter, Hans-Martin; Lavagnini, Michela; Hackl, Rudi; Nowadnick, Elizabeth A.; Kemper, Alexander F.; Devereaux, Thomas P.; Chu, Jiun-Haw; Analytis, James G.; Fisher, Ian R.; Degiorgi, Leonardo

2013-01-01

Charge and spin density waves, periodic modulations of the electron, and magnetization densities, respectively, are among the most abundant and nontrivial low-temperature ordered phases in condensed matter. The ordering direction is widely believed to result from the Fermi surface topology. However, several recent studies indicate that this common view needs to be supplemented. Here, we show how an enhanced electron–lattice interaction can contribute to or even determine the selection of the ordering vector in the model charge density wave system ErTe3. Our joint experimental and theoretical study allows us to establish a relation between the selection rules of the electronic light scattering spectra and the enhanced electron–phonon coupling in the vicinity of band degeneracy points. This alternative proposal for charge density wave formation may be of general relevance for driving phase transitions into other broken-symmetry ground states, particularly in multiband systems, such as the iron-based superconductors. PMID:23248317

A thermodynamic model to predict electron mobility in superfluid helium.

PubMed

Aitken, Frédéric; Volino, Ferdinand; Mendoza-Luna, Luis Guillermo; Haeften, Klaus von; Eloranta, Jussi

2017-06-21

Electron mobility in superfluid helium is modeled between 0.1 and 2.2 K by a van der Waals-type thermodynamic equation of state, which relates the free volume of solvated electrons to temperature, density, and phase dependent internal pressure. The model is first calibrated against known electron mobility reference data along the saturated vapor pressure line and then validated to reproduce the existing mobility literature values as a function of pressure and temperature with at least 10% accuracy. Four different electron mobility regimes are identified: (1) Landau critical velocity limit (T ≈ 0), (2) mobility limited by thermal phonons (T < 0.6 K), (3) thermal phonon and discrete roton scattering ("roton gas") limited mobility (0.6 K < T < 1.2 K), and (4) the viscous liquid ("roton continuum") limit (T > 1.2 K) where the ion solvation structure directly determines the mobility. In the latter regime, the Stokes equation can be used to estimate the hydrodynamic radius of the solvated electron based on its mobility and fluid viscosity. To account for the non-continuum behavior appearing below 1.2 K, the temperature and density dependent Millikan-Cunningham factor is introduced. The hydrodynamic electron bubble radii predicted by the present model appear generally larger than the solvation cavity interface barycenter values obtained from density functional theory (DFT) calculations. Based on the classical Stokes law, this difference can arise from the variation of viscosity and flow characteristics around the electron. The calculated DFT liquid density profiles show distinct oscillations at the vacuum/liquid interface, which increase the interface rigidity.

The Dielectric Permittivity of Crystals in the Reduced Hartree-Fock Approximation

NASA Astrophysics Data System (ADS)

Cancès, Éric; Lewin, Mathieu

2010-07-01

In a recent article (Cancès et al. in Commun Math Phys 281:129-177, 2008), we have rigorously derived, by means of bulk limit arguments, a new variational model to describe the electronic ground state of insulating or semiconducting crystals in the presence of local defects. In this so-called reduced Hartree-Fock model, the ground state electronic density matrix is decomposed as {γ = γ^0_per + Q_{ν,\\varepsilon_F}}, where {γ^0_per} is the ground state density matrix of the host crystal and {Q_{ν,\\varepsilon_F}} the modification of the electronic density matrix generated by a modification ν of the nuclear charge of the host crystal, the Fermi level ɛ F being kept fixed. The purpose of the present article is twofold. First, we study in more detail the mathematical properties of the density matrix {Q_{ν,\\varepsilon_F}} (which is known to be a self-adjoint Hilbert-Schmidt operator on {L^2(mathbb{R}^3)}). We show in particular that if {int_{mathbb{R}^3} ν neq 0, Q_{ν,\\varepsilon_F}} is not trace-class. Moreover, the associated density of charge is not in {L^1(mathbb{R}^3)} if the crystal exhibits anisotropic dielectric properties. These results are obtained by analyzing, for a small defect ν, the linear and nonlinear terms of the resolvent expansion of {Q_{ν,\\varepsilon_F}}. Second, we show that, after an appropriate rescaling, the potential generated by the microscopic total charge (nuclear plus electronic contributions) of the crystal in the presence of the defect converges to a homogenized electrostatic potential solution to a Poisson equation involving the macroscopic dielectric permittivity of the crystal. This provides an alternative (and rigorous) derivation of the Adler-Wiser formula.

Numerical simulations used for a validity check on the laser induced photo-detachment diagnostic method in electronegative plasmas

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

Oudini, N.; Taccogna, F.; Bendib, A.

2014-06-15

Laser photo-detachment is used as a method to measure or determine the negative ion density and temperature in electronegative plasmas. In essence, the method consists of producing an electropositive channel (negative ion free region) via pulsed laser photo-detachment within an electronegative plasma bulk. Electrostatic probes placed in this channel measure the change in the electron density. A second pulse might be used to track the negative ion recovery. From this, the negative ion density and temperature can be determined. We study the formation and relaxation of the electropositive channel via a two-dimensional Particle-In-Cell/Mote Carlo collision model. The simulation is mainlymore » carried out in a Hydrogen plasma with an electronegativity of α = 1, with a parametric study for α up to 20. The temporal and spatial evolution of the plasma potential and the electron densities shows the formation of a double layer (DL) confining the photo-detached electrons within the electropositive channel. This DL evolves into two fronts that move in the opposite directions inside and outside of the laser spot region. As a consequence, within the laser spot region, the background and photo-detached electron energy distribution function relaxes/thermalizes via collisionless effects such as Fermi acceleration and Landau damping. Moreover, the simulations show that collisional effects and the DL electric field strength might play a non-negligible role in the negative ion recovery within the laser spot region, leading to a two-temperature negative ion distribution. The latter result might have important effects in the determination of the negative ion density and temperature from laser photo detachment diagnostic.« less

On the Use of Topside RO-Derived Electron Density for Model Validation

NASA Astrophysics Data System (ADS)

Shaikh, M. M.; Nava, B.; Haralambous, H.

2018-05-01

In this work, the standard Abel inversion has been exploited as a powerful observation tool, which may be helpful to model the topside of the ionosphere and therefore to validate ionospheric models. A thorough investigation on the behavior of radio occultation (RO)-derived topside electron density (Ne(h))-profiles has therefore been performed with the main purpose to understand whether it is possible to predict the accuracy of a single RO-retrieved topside by comparing the peak density and height of the retrieved profile to the true values. As a first step, a simulation study based on the use of the NeQuick2 model has been performed to show that when the RO-derived electron density peak and height match the true peak values, the full topside Ne(h)-profile may be considered accurate. In order to validate this hypothesis with experimental data, electron density profiles obtained from four different incoherent scatter radars have therefore been considered together with co-located RO-derived Ne(h)-profiles. The evidence presented in this paper show that in all cases examined, if the incoherent scatter radar and the corresponding co-located RO profile have matching peak parameter values, their topsides are in very good agreement. The simulation results presented in this work also highlighted the importance of considering the occultation plane azimuth while inverting RO data to obtain Ne(h)-profile. In particular, they have indicated that there is a preferred range of azimuths of the occultation plane (80°-100°) for which the difference between the "true" and the RO-retrieved Ne(h)-profile in the topside is generally minimal.

Numerical simulations used for a validity check on the laser induced photo-detachment diagnostic method in electronegative plasmas

NASA Astrophysics Data System (ADS)

Oudini, N.; Taccogna, F.; Bendib, A.; Aanesland, A.

2014-06-01

Laser photo-detachment is used as a method to measure or determine the negative ion density and temperature in electronegative plasmas. In essence, the method consists of producing an electropositive channel (negative ion free region) via pulsed laser photo-detachment within an electronegative plasma bulk. Electrostatic probes placed in this channel measure the change in the electron density. A second pulse might be used to track the negative ion recovery. From this, the negative ion density and temperature can be determined. We study the formation and relaxation of the electropositive channel via a two-dimensional Particle-In-Cell/Mote Carlo collision model. The simulation is mainly carried out in a Hydrogen plasma with an electronegativity of α = 1, with a parametric study for α up to 20. The temporal and spatial evolution of the plasma potential and the electron densities shows the formation of a double layer (DL) confining the photo-detached electrons within the electropositive channel. This DL evolves into two fronts that move in the opposite directions inside and outside of the laser spot region. As a consequence, within the laser spot region, the background and photo-detached electron energy distribution function relaxes/thermalizes via collisionless effects such as Fermi acceleration and Landau damping. Moreover, the simulations show that collisional effects and the DL electric field strength might play a non-negligible role in the negative ion recovery within the laser spot region, leading to a two-temperature negative ion distribution. The latter result might have important effects in the determination of the negative ion density and temperature from laser photo detachment diagnostic.

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.

Space-dependent characterization of laser-induced plasma plume during fiber laser welding

NASA Astrophysics Data System (ADS)

Xiao, Xianfeng; Song, Lijun; Xiao, Wenjia; Liu, Xingbo

2016-12-01

The role of a plasma plume in high power fiber laser welding is of considerable interest due to its influence on the energy transfer mechanism. In this study, the space-dependent plasma characteristics including spectrum intensity, plasma temperature and electron density were investigated using optical emission spectroscopy technique. The plasma temperature was calculated using the Boltzmann plot of atomic iron lines, whereas the electron density was determined from the Stark broadening of the Fe I line at 381.584 nm. Quantitative analysis of plasma characteristics with respect to the laser radiation was performed. The results show that the plasma radiation increases as the laser power increases during the partial penetration mode, and then decreases sharply after the initiation of full penetration. Both the plasma temperature and electron density increase with the increase of laser power until they reach steady state values after full penetration. Moreover, the hottest core of the plasma shifts toward the surface of the workpiece as the penetration depth increases, whereas the electron density is more evenly distributed above the surface of the workpiece. The results also indicate that the absorption and scattering of nanoparticles in the plasma plume is the main mechanism for laser power attenuation.

Description of plasmon-like band in silver clusters: the importance of the long-range Hartree-Fock exchange in time-dependent density-functional theory simulations.

PubMed

Rabilloud, Franck

2014-10-14

Absorption spectra of Ag20 and Ag55(q) (q = +1, -3) nanoclusters are investigated in the framework of the time-dependent density functional theory in order to analyse the role of the d electrons in plasmon-like band of silver clusters. The description of the plasmon-like band from calculations using density functionals containing an amount of Hartree-Fock exchange at long range, namely, hybrid and range-separated hybrid (RSH) density functionals, is in good agreement with the classical interpretation of the plasmon-like structure as a collective excitation of valence s-electrons. In contrast, using local or semi-local exchange functionals (generalized gradient approximations (GGAs) or meta-GGAs) leads to a strong overestimation of the role of d electrons in the plasmon-like band. The semi-local asymptotically corrected model potentials also describe the plasmon as mainly associated to d electrons, though calculated spectra are in fairly good agreement with those calculated using the RSH scheme. Our analysis shows that a portion of non-local exchange modifies the description of the plasmon-like band.

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

Abnormal distribution of low-latitude ionospheric electron density during November 2004 superstorm as reconstructed by 3-D CT technique from IGS and LEO/GPS observations

NASA Astrophysics Data System (ADS)

Xiao, R.; Ma, S.; Xu, J.; Xiong, C.; Yan, W.; Luhr, H.; Jakowski, N.

2010-12-01

Using time-dependent 3-D tomography method, the electron density distributions in the mid- and low-latitude ionosphere are reconstructed from GPS observations of joint ground-based IGS network and onboard CHAMP/GRACE satellites during November 2004 super-storm. For LEO satellite-based GPS receiving, both the occultation TEC data and that along the radio propagation paths above the LEO are used. The electron density images versus latitude/altitude/longitude are reconstructed for different sectors of America/Asia/Europe and produced every hour. The reconstructed electron densities are validated by satellite in situ measurements of CHAMP Langmuir probe and GRACE Ka-band SST (low-low satellite-to-satellite tracking) derived electron density averaged between the two satellites, as well as by CIT simulations. It reveals some very interesting storm-time structures of Ne distributions, such as top-hat-like F2-3 double layer and column-like enhanced electron densities (CEED). The double layer structure appeared over a large latitude range from about -30 degree to 20 degree along East-Asian/Australia longitudes before local noon, looking like one additional smaller EIA structure standing above the usual one of EIA. It is consistent with the F-3 layer observed by ionosonde at an Australian low-latitude station. The CEED are found just 1-2 hours before the minimum of Dst and in the longitudinal sector about 157 E. They extend from the topside ionosphere toward plasmasphere, reaching at least about 2000 km as high. Their footprints stand on the two peaks of the EIA. This CEED is also seen in the image of 30.4 nm He ++ radiation by IMAGE, showing a narrow channel of enhanced density extending from afternoon ionosphere to plasmsphere westward. The forming mechanism of CEED and its relationship with SED and plasmaspheric plumes are worthy of further study. Acknowledgement: This work is supported by NSFC (No.40674078).

DE/ISIS conjunction comparisons of high-latitude electron density features

NASA Technical Reports Server (NTRS)

Hoegy, Walter R.; Benson, Robert F.

1988-01-01

This paper presents a comparison between the ISIS-1 and -2 topside sounder measurements of electron number density, N(e), with the in situ ion and N(e) measurements by the Langmuir probe aboard the Dynamics Explorer 2 (DE 2) during four high-latitude ISIS/DE magnetic field-aligned conjunctions. The ISIS-derived N(e) values, even at the greatest distance from the sounder, were found to agree with the Langmuir probe measurements to within about 30 percent over a density range of more than two decades on three of the four comparisons; the fourth comparison which included data with strong N(e) irregularities, showed a difference of 60 percent.

Derivation of the threshold condition for the ion temperature gradient mode with an inverted density profile from a simple physics picture

NASA Astrophysics Data System (ADS)

Jhang, Hogun

2018-05-01

We show that the threshold condition for the toroidal ion temperature gradient (ITG) mode with an inverted density profile can be derived from a simple physics argument. The key in this picture is that the density inversion reduces the ion compression due to the ITG mode and the electron drift motion mitigates the poloidal potential build-up. This condition reproduces the same result that has been reported from a linear gyrokinetic calculation [T. S. Hahm and W. M. Tang, Phys. Fluids B 1, 1185 (1989)]. The destabilizing role of trapped electrons in toroidal geometry is easily captured in this picture.

A Statitstical Study of Energetic Electron Phase Space Density with RBSP and BD-IES Data

NASA Astrophysics Data System (ADS)

Chen, X.; Zong, Q.; Zhou, X.; Zou, H.; Wang, Y.

2017-12-01

We present a statistical study of energetic electron phase space density (PSD) with combined observations from the Magnetic Electron Ion Spectrometer (MagEIS) instruments onboard the Van Allen Probes and the Image Electron Spectrometer (BD-IES) onboard an inclined geosynchronous orbit satellite. The electron PSD as a function of the adiabatic invariants is derived using one year data (Nov. 2015 to Oct. 2016) of these instruments. The orbits of the satellites cover a wide range of L-shells, allowing for the distribution of electron PSD throughout the radiation belt (L* 1 to 10). A persistent peak of energetic electron ( 30 to 1000 MeV/G) PSD is unambiguously identified at L* 5.5, which may help to understand the role of local acceleration and radial diffusion in the dynamics of energetic electrons. In addition, the electron PSD shows a power-law distribution with the exponent varying from about -2 to -4 depending on L*. The variance of electron PSD during storm and substorm activities indicating by SYMH and AE indices are also discussed.

Annual and seasonal variations in the low-latitude topside ionosphere

NASA Astrophysics Data System (ADS)

Su, Y. Z.; Bailey, G. J.; Oyama, K.-I.

1998-08-01

Annual and seasonal variations in the low-latitude topside ionosphere are investigated using observations made by the Hinotori satellite and the Sheffield University Plasmasphere Ionosphere Model (SUPIM). The observed electron densities at 600 km altitude show a strong annual anomaly at all longitudes. The average electron densities of conjugate latitudes within the latitude range +/-25° are higher at the December solstice than at the June solstice by about 100 during daytime and 30 during night-time. Model calculations show that the annual variations in the neutral gas densities play important roles. The model values obtained from calculations with inputs for the neutral densities obtained from MSIS86 reproduce the general behaviour of the observed annual anomaly. However, the differences in the modelled electron densities at the two solstices are only about 30 of that seen in the observed values. The model calculations suggest that while the differences between the solstice values of neutral wind, resulting from the coupling of the neutral gas and plasma, may also make a significant contribution to the daytime annual anomaly, the E×B drift velocity may slightly weaken the annual anomaly during daytime and strengthen the anomaly during the post-sunset period. It is suggested that energy sources, other than those arising from the 6 difference in the solar EUV fluxes at the two solstices due to the change in the Sun-Earth distance, may contribute to the annual anomaly. Observations show strong seasonal variations at the solstices, with the electron density at 600 km altitude being higher in the summer hemisphere than in the winter hemisphere, contrary to the behaviour in NmF2. Model calculations confirm that the seasonal behaviour results from effects caused by transequatorial component of the neutral wind in the direction summer hemisphere to winter hemisphere. Acknowledgements. We thank all the members of the Exos-D project team, especially K. Tsuruda and H. Oya, for their extensive support. We are grateful to A. W. Yau for valuable discussion and useful comments on this work. Topical Editor K.-H. Glassmeier thanks J. L. Burch and B. Hultqvist for their help in evaluating this paper.--> Correspondence to: W. Miyake-->

Numerical experiment to estimate the validity of negative ion diagnostic using photo-detachment combined with Langmuir probing

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

Oudini, N.; Sirse, N.; Ellingboe, A. R.

2015-07-15

This paper presents a critical assessment of the theory of photo-detachment diagnostic method used to probe the negative ion density and electronegativity α = n{sub -}/n{sub e}. In this method, a laser pulse is used to photo-detach all negative ions located within the electropositive channel (laser spot region). The negative ion density is estimated based on the assumption that the increase of the current collected by an electrostatic probe biased positively to the plasma is a result of only the creation of photo-detached electrons. In parallel, the background electron density and temperature are considered as constants during this diagnostics. While the numericalmore » experiments performed here show that the background electron density and temperature increase due to the formation of an electrostatic potential barrier around the electropositive channel. The time scale of potential barrier rise is about 2 ns, which is comparable to the time required to completely photo-detach the negative ions in the electropositive channel (∼3 ns). We find that neglecting the effect of the potential barrier on the background plasma leads to an erroneous determination of the negative ion density. Moreover, the background electron velocity distribution function within the electropositive channel is not Maxwellian. This is due to the acceleration of these electrons through the electrostatic potential barrier. In this work, the validity of the photo-detachment diagnostic assumptions is questioned and our results illustrate the weakness of these assumptions.« less

Enhanced ionization of the Martian nightside ionosphere during solar energetic particle events

NASA Astrophysics Data System (ADS)

Nemec, F.; Morgan, D. D.; Dieval, C.; Gurnett, D. A.; Futaana, Y.

2013-12-01

The nightside ionosphere of Mars is highly variable and very irregular, controlled to a great extent by the configuration of the crustal magnetic fields. The ionospheric reflections observed by the MARSIS radar sounder on board the Mars Express spacecraft in this region are typically oblique (reflection by a distant feature), so that they cannot be used to determine the peak altitude precisely. Nevertheless, the peak electron density can be in principle readily determined. However, in more than 90% of measurements the peak electron densities are too low to be detected. We focus on the time intervals of solar energetic particle (SEP) events. One may expect high energy particle precipitation into the nightside ionosphere to increase the electron density there. Thus, comparison of characteristics between SEP/no-SEP time intervals is important to understand the formation mechanism of the nightside ionosphere. The time intervals of SEP events are determined using the increase in the background counts recorded by the ion sensor (IMA) of the ASPERA-3 particle instrument on board Mars Express. Then we use MARSIS measurements to determine how much the nightside ionosphere is enhanced during these time intervals. We show that the peak electron densities during these periods are large enough to be detected in more than 30% of measurements, while the reflections from the ground almost entirely disappear, indicating that the nightside electron densities are tremendously increased as compared to the normal nightside conditions. The influence of various parameters on the formation of the nightside ionosphere is thoroughly discussed.

Development and application of a 2-electron reduced density matrix approach to electron transport via molecular junctions

NASA Astrophysics Data System (ADS)

Hoy, Erik P.; Mazziotti, David A.; Seideman, Tamar

2017-11-01

Can an electronic device be constructed using only a single molecule? Since this question was first asked by Aviram and Ratner in the 1970s [Chem. Phys. Lett. 29, 277 (1974)], the field of molecular electronics has exploded with significant experimental advancements in the understanding of the charge transport properties of single molecule devices. Efforts to explain the results of these experiments and identify promising new candidate molecules for molecular devices have led to the development of numerous new theoretical methods including the current standard theoretical approach for studying single molecule charge transport, i.e., the non-equilibrium Green's function formalism (NEGF). By pairing this formalism with density functional theory (DFT), a wide variety of transport problems in molecular junctions have been successfully treated. For some systems though, the conductance and current-voltage curves predicted by common DFT functionals can be several orders of magnitude above experimental results. In addition, since density functional theory relies on approximations to the exact exchange-correlation functional, the predicted transport properties can show significant variation depending on the functional chosen. As a first step to addressing this issue, the authors have replaced density functional theory in the NEGF formalism with a 2-electron reduced density matrix (2-RDM) method, creating a new approach known as the NEGF-RDM method. 2-RDM methods provide a more accurate description of electron correlation compared to density functional theory, and they have lower computational scaling compared to wavefunction based methods of similar accuracy. Additionally, 2-RDM methods are capable of capturing static electron correlation which is untreatable by existing NEGF-DFT methods. When studying dithiol alkane chains and dithiol benzene in model junctions, the authors found that the NEGF-RDM predicts conductances and currents that are 1-2 orders of magnitude below those of B3LYP and M06 DFT functionals. This suggests that the NEGF-RDM method could be a viable alternative to NEGF-DFT for molecular junction calculations.

Electronic structure and weak itinerant magnetism in metallic Y 2 Ni 7

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

Singh, David J.

2015-11-03

We describe a density functional study of the electronic structure and magnetism of Y₂Ni₇. The results show itinerant magnetism very similar to that in the weak itinerant ferromagnet Ni₃Al. The electropositive Y atoms in Y₂Ni₇ donate charge to the Ni host mostly in the form of s electrons. The non-spin-polarized state shows a high density of states at the Fermi level, N (E F), due to flat bands. This leads to a ferromagnetic instability. However, there are also several much more dispersive bands crossing E(F), which should promote the conductivity. Spin fluctuation effects appear to be comparable to or weakermore » than Ni₃Al, based on comparison with experimental data. Y₂Ni₇ provides a uniaxial analog to cubic Ni₃Al, for studying weak itinerant ferromagnetism, suggesting detailed measurements of its low temperature physical properties and spin fluctuations, as well as experiments under pressure.« less

Observation of the inductive to helicon mode transition in a weakly magnetized solenoidal inductive discharge

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

Lee, Min-Hyong; Chung, Chin-Wook

2008-10-13

A mode transition from an inductive mode to a helicon mode is observed in a solenoidal inductive discharge immersed in a weak dc magnetic field. The measured electron temperature and the plasma density at the reactor radial boundary show a sudden increase when the magnetic field strength reaches the critical value and the electron cyclotron frequency exceeds the rf driving frequency. These increases are due to the electron heating by the helicon wave. Such increases in the temperature and the density are not observed at the plasma center because the helicon wave cannot propagate to the center of the solenoidalmore » type reactor unless the magnetic field is very high. These results show that the transition of the discharge from the inductive to the helicon mode occurs at the critical magnetic field strength.« less

Influences of S, Se, Te and Po substitutions on structural, electronic and optical properties of hexagonal CuAlO2 using GGA and B3LYP functionals.

PubMed

Liu, Qi-Jun; Jiao, Zhen; Liu, Fu-Sheng; Liu, Zheng-Tang

2016-06-07

The effects of X-doping (X = S, Se, Te and Po) on the structural, electronic and optical properties of hexagonal CuAlO2 were studied using first-principles density functional theory. The calculated results showed the obtained lattice constants to increase with increasing atomic number, and the X-doping to be energetically more favorable under Al-rich conditions. The calculated electronic properties showed decreased bandgaps with increasing atomic number, which was due to the better covalent hybridizations after sulfuration doping. The enhanced covalency was further confirmed by calculating the Mulliken atomic populations and bond populations. The density of states indicated the increase of the contribution to antibonding from the X-p states to be a benefit for p-type conductivity. Moreover, the X-doping induced a red shift of the absorption edge.

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

Vörös, Márton; Brawand, Nicholas P.; Galli, Giulia

Lead chalcogenide (PbX) nanoparticles are promising materials for solar energy conversion. However, the presence of trap states in their electronic gap limits their usability, and developing a universal strategy to remove trap states is a persistent challenge. Using calculations based on density functional theory, we show that hydrogen acts as an amphoteric impurity on PbX nanoparticle surfaces; hydrogen atoms may passivate defects arising from ligand imbalance or off-stoichiometric surface terminations irrespective of whether they originate from cation or anion excess. In addition, we show, using constrained density functional theory calculations, that hydrogen treatment of defective nanoparticles is also beneficial formore » charge transport in films. We also find that hydrogen adsorption on stoichiometric nanoparticles leads to electronic doping, preferentially n-type. Lastly, our findings suggest that postsynthesis hydrogen treatment of lead chalcogenide nanoparticle films is a viable approach to reduce electronic trap states or to dope well-passivated films.« less

Effective lattice Hamiltonian for monolayer tin disulfide: Tailoring electronic structure with electric and magnetic fields

NASA Astrophysics Data System (ADS)

Yu, Jin; van Veen, Edo; Katsnelson, Mikhail I.; Yuan, Shengjun

2018-06-01

The electronic properties of monolayer tin dilsulfide (ML -Sn S2 ), a recently synthesized metal dichalcogenide, are studied by a combination of first-principles calculations and tight-binding (TB) approximation. An effective lattice Hamiltonian based on six hybrid s p -like orbitals with trigonal rotation symmetry are proposed to calculate the band structure and density of states for ML -Sn S2 , which demonstrates good quantitative agreement with relativistic density-functional-theory calculations in a wide energy range. We show that the proposed TB model can be easily applied to the case of an external electric field, yielding results consistent with those obtained from full Hamiltonian results. In the presence of a perpendicular magnetic field, highly degenerate equidistant Landau levels are obtained, showing typical two-dimensional electron gas behavior. Thus, the proposed TB model provides a simple way in describing properties in ML -Sn S2 .

Electron-hole collision limited transport in charge-neutral bilayer graphene

NASA Astrophysics Data System (ADS)

Nam, Youngwoo; Ki, Dong-Keun; Soler-Delgado, David; Morpurgo, Alberto F.

2017-12-01

Ballistic transport occurs whenever electrons propagate without collisions deflecting their trajectory. It is normally observed in conductors with a negligible concentration of impurities, at low temperature, to avoid electron-phonon scattering. Here, we use suspended bilayer graphene devices to reveal a new regime, in which ballistic transport is not limited by scattering with phonons or impurities, but by electron-hole collisions. The phenomenon manifests itself in a negative four-terminal resistance that becomes visible when the density of holes (electrons) is suppressed by gate-shifting the Fermi level in the conduction (valence) band, above the thermal energy. For smaller densities, transport is diffusive, and the measured conductivity is reproduced quantitatively, with no fitting parameters, by including electron-hole scattering as the only process causing velocity relaxation. Experiments on a trilayer device show that the phenomenon is robust and that transport at charge neutrality is governed by the same physics. Our results provide a textbook illustration of a transport regime that had not been observed previously and clarify the nature of conduction through charge-neutral graphene under conditions in which carrier density inhomogeneity is immaterial. They also demonstrate that transport can be limited by a fully electronic mechanism, originating from the same microscopic processes that govern the physics of Dirac-like plasmas.

Small-scale plasma, magnetic, and neutral density fluctuations in the nightside Venus ionosphere

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

Hoegy, W.R.; Brace, L.H.; Kasprazak, W.T.

1990-04-01

Pioneer Venus orbiter measurements have shown that coherent small-scale waves exist in the electron density, the electron temperature, and the magnetic field in the lower ionosphere of Venus just downstream of the solar terminator (Brace et al., 1983). The waves become less regular and less coherent at larger solar zenith angles, and Brace et al. suggested that these structures may have evolved from the terminator waves as they are convected into the nightside ionosphere, driven by the day-to-night plasma pressure gradient. In this paper the authors describe the changes in wave characteristics with solar zenith angle and show that themore » neutral gas also has related wave characteristics, probably because of atmospheric gravity waves. The plasma pressure exceeds the magnetic pressure in the nightside ionosphere at these altitudes, and thus the magnetic field is carried along and controlled by the turbulent motion of the plasma, but the wavelike nature of the thermosphere may also be coupled to the plasma and magnetic structure. They show that there is a significant coherence between the ionosphere, thermosphere, and magnetic parameters at altitudes below about 185 km, a coherence which weakens in the antisolar region. The electron temperature and density are approximately 180{degree} out of phase and consistently exhibit the highest correlation of any pair of variables. Waves in the electron and neutral densities are moderately correlated on most orbits, but with a phase difference that varies within each orbit. The average electron temperature is higher when the average magnetic field is more horizontal; however, the correlation between temperature and dip angle does not extend to individual wave structures observed within a satellite pass, particularly in the antisolar region.« less

A first principles study of the electronic structure, elastic and thermal properties of UB2

NASA Astrophysics Data System (ADS)

Jossou, Ericmoore; Malakkal, Linu; Szpunar, Barbara; Oladimeji, Dotun; Szpunar, Jerzy A.

2017-07-01

Uranium diboride (UB2) has been widely deployed for refractory use and is a proposed material for Accident Tolerant Fuel (ATF) due to its high thermal conductivity. However, the applicability of UB2 towards high temperature usage in a nuclear reactor requires the need to investigate the thermomechanical properties, and recent studies have failed in highlighting applicable properties. In this work, we present an in-depth theoretical outlook of the structural and thermophysical properties of UB2, including but not limited to elastic, electronic and thermal transport properties. These calculations were performed within the framework of Density Functional Theory (DFT) + U approach, using Quantum ESPRESSO (QE) code considering the addition of Coulomb correlations on the uranium atom. The phonon spectra and elastic constant analysis show the dynamic and mechanical stability of UB2 structure respectively. The electronic structure of UB2 was investigated using full potential linear augmented plane waves plus local orbitals method (FP-LAPW+lo) as implemented in WIEN2k code. The absence of a band gap in the total and partial density of states confirms the metallic nature while the valence electron density plot reveals the presence of covalent bond between adjacent B-B atoms. We predicted the lattice thermal conductivity (kL) by solving Boltzmann Transport Equation (BTE) using ShengBTE. The second order harmonic and third-order anharmonic interatomic force constants required as input to ShengBTE was calculated using the Density-functional perturbation theory (DFPT). However, we predicted the electronic thermal conductivity (kel) using Wiedemann-Franz law as implemented in Boltztrap code. We also show that the sound velocity along 'a' and 'c' axes exhibit high anisotropy, which accounts for the anisotropic thermal conductivity of UB2.

Modeling of O+ ions in the plasmasphere

NASA Astrophysics Data System (ADS)

Guiter, S. M.; Moore, T. E.; Khazanov, G. V.

1995-11-01

Heavy ion (O+, O++, and N+) density enhancements in the outer plasmasphere have been observed using the retarding ion mass spectrometer instrument on the DE 1 satellite. These are seen at L shells from 2 to 5, with most occurrences in the L=3 to 4 region; the maximum L shell at which these enhancements occur varies inversely with Dst. It is also known that enhancements of O+ and O++ overlie ionospheric electron temperature peaks. It is thought that these enhancements are related to heating of plasmaspheric particles through interactions with ring current ions. This was investigated using a time-dependent one-stream hydrodynamic model for plasmaspheric flows, in which the model flux tube is connected to the ionosphere. The model simultaneously solves the coupled continuity, momentum, and energy equations of a two-ion (H+ and O+) quasi-neutral, currentless plasma. This model is fully interhemispheric and diffusive equilibrium is not assumed; it includes a corotating tilted dipole magnetic field and neutral winds. First, diurnally reproducible results were found assuming only photoelectron heating of thermal electrons. For this case the modeled equatorial O+ density was below 1 cm-3 throughout the day. The O+ results also show significant diurnal variability, with standing shocks developing when production stops and O+ flows downward under the influence of gravity. Numerical tests were done with different levels of electron heating in the plasmasphere; these show that the equatorial O+ density is highly dependent on the assumed electron heating rates. Over the range of integrated plasmaspheric electron heating (along the flux tube) from 8.7 to 280×109 eV/s, the equatorial O+ density goes like the heating raised to the power 2.3.

Formation of the Electric Double Layer and its Effects on Moving Bodies in a Space Plasma Environment

NASA Technical Reports Server (NTRS)

Yang, Qianli; Wu, S. T.; Stone, N. H.; Li, Xiaoquing

1996-01-01

In this paper we solve the self-consistent Vlasov and Poisson equations by a numerical method to determine the local distribution function of the ion and the electron, within a thin layer near the moving body, respectively. Using these ion and electron distributions, the number density for the ions and electrons are determined, such that, the electric potential is obtained within this thin layer (i.e., measured by Debye length). Numerical results are presented for temporal evolution of the electron and ion density and its corresponding electric potential within the layer which shows the formation of electric double layer and its structures. From these numerical results, we are able to determine the maximum conditions of the electric potential, it may create satellite anomaly.

Seasonal variation of meteor decay times observed at King Sejong Station (62.22°S, 58.78°W), Antarctica

NASA Astrophysics Data System (ADS)

Kim, Jeong-Han; Kim, Yong Ha; Lee, Chang-Sup; Jee, Geonhwa

2010-07-01

We analyzed meteor decay times measured by a VHF radar at King Sejong Station by classifying strong and weak meteors according to their estimated electron line densities. The height profiles of monthly averaged decay times show a peak whose altitude varies with season at altitudes of 80-85 km. The higher peak during summer is consistent with colder temperatures that cause faster chemical reactions of electron removal. By adopting temperature dependent empirical recombination rates from rocket experiments and meteor electron densities of 2×105-2×106 cm-3 in a decay time model, we are able to account for decreasing decay times below the peak for all seasons without invoking meteor electron removal by hypothetical icy particles.

Characteristics of Electronegative Plasma Sheath with q-Nonextensive Electron Distribution

NASA Astrophysics Data System (ADS)

Borgohain, D. R.; Saharia, K.

2018-01-01

The characteristics of sheath in a plasma system containing q-nonextensive electrons, cold fluid ions, and Boltzmann-distributed negative ions are investigated. A modified Bohm sheath criterion is derived by using the Sagdeev pseudopotential technique. It is found that the proposed Bohm velocity depends on the degree of nonextensivity ( q), negative ion temperature to nonextensive electron temperature ratio (σ), and negative ion density ( B). Using the modified Bohm sheath criterion, the sheath characteristics, such as the spatial distribution of the potential, positive ion velocity, and density profile, have been numerically investigated, which clearly shows the effect of negative ions, as well as the nonextensive distribution of electrons. It is found that, as the nonextensivity parameter and the electronegativity increases, the electrostatic sheath potential increases sharply and the sheath width decreases.

Molecular charge distribution and dispersion of electronic states in the contact layer between pentacene and Cu(119) and beyond

NASA Astrophysics Data System (ADS)

Annese, E.; Fujii, J.; Baldacchini, C.; Zhou, B.; Viol, C. E.; Vobornik, I.; Betti, M. G.; Rossi, G.

2008-05-01

The interaction of pentacene molecules in contact with the Cu(119) stepped surface has been directly imaged by scanning tunneling microscopy and analyzed by angle resolved photoemission spectroscopy. Interacting molecules, which are in contact with copper, generate dispersive electronic states associated with a perturbed electron charge density distribution of the molecular orbitals. In contrast, the electron charge density of molecules of the pentacene on top of the first layer, which is not in direct contact with the Cu surface, shows an intramolecular structure very similar to that of the free molecule. Our results indicate that the delocalization of the molecular states in the pentacene/Cu system is confined to the very first molecular layer at the interface.

A temporally and spatially resolved electron density diagnostic method for the edge plasma based on Stark broadening

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

Zafar, A., E-mail: zafara@ornl.gov; Oak Ridge National Laboratory, Oak Ridge, Tennessee 37830; Martin, E. H.

2016-11-15

An electron density diagnostic (≥10{sup 10} cm{sup −3}) capable of high temporal (ms) and spatial (mm) resolution is currently under development at Oak Ridge National Laboratory. The diagnostic is based on measuring the Stark broadened, Doppler-free spectral line profile of the n = 6–2 hydrogen Balmer series transition. The profile is then fit to a fully quantum mechanical model including the appropriate electric and magnetic field operators. The quasi-static approach used to calculate the Doppler-free spectral line profile is outlined here and the results from the model are presented for H-δ spectra for electron densities of 10{sup 10}–10{sup 13} cm{supmore » −3}. The profile shows complex behavior due to the interaction between the magnetic substates of the atom.« less

A Density Functional Theory Study of New Boron Nanotubes

NASA Astrophysics Data System (ADS)

Chen, Zhao-Hua; Xie, Zun

2017-11-01

Using first-principles calculations, a series of new boron nanotubes (BNTs), which show various electronic properties, were theoretically predicted. Stable nanotubes with various chiral vectors and diameters can be formed by rolling up the boron sheet with relative stability [H. Tang and S. I. Beigi, Phys. Rev. B 82, 115412 (2010).]. By increasing the diameter for BNT, the stability is enhanced. The calculated density of states and band structures demonstrate that all the predicted BNTs are metallic, regardless of their diameter and chirality. The multicentre chemical bonds of the relatively stable boron sheet and BNTs are analysed using the deformation electron density. Within our study, the BNTs all have metallic conductive characteristics, in addition to having a low effective quality and high carrier concentration, which are very good nanoconductive material properties and could be combined to form high-power electrodes for lithium-ion batteries such as those used in many modern electronics.

Communication: Charge-population based dispersion interactions for molecules and materials

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

Stöhr, Martin; Department Chemie, Technische Universität München, Lichtenbergstr. 4, D-85748 Garching; Michelitsch, Georg S.

2016-04-21

We introduce a system-independent method to derive effective atomic C{sub 6} coefficients and polarizabilities in molecules and materials purely from charge population analysis. This enables the use of dispersion-correction schemes in electronic structure calculations without recourse to electron-density partitioning schemes and expands their applicability to semi-empirical methods and tight-binding Hamiltonians. We show that the accuracy of our method is en par with established electron-density partitioning based approaches in describing intermolecular C{sub 6} coefficients as well as dispersion energies of weakly bound molecular dimers, organic crystals, and supramolecular complexes. We showcase the utility of our approach by incorporation of the recentlymore » developed many-body dispersion method [Tkatchenko et al., Phys. Rev. Lett. 108, 236402 (2012)] into the semi-empirical density functional tight-binding method and propose the latter as a viable technique to study hybrid organic-inorganic interfaces.« less

Studies on effective atomic numbers, electron densities from mass attenuation coefficients near the K edge in some samarium compounds.

PubMed

Akman, F; Durak, R; Turhan, M F; Kaçal, M R

2015-07-01

The effective atomic numbers and electron densities of some samarium compounds were determined using the experimental total mass attenuation coefficient values near the K edge in the X-ray energy range from 36.847 up to 57.142 keV. The measurements, in the region from 36.847 to 57.142 keV, were done in a transmission geometry utilizing the Kα2, Kα1, Kβ1 and Kβ2 X-rays from different secondary source targets excited by the 59.54 keV gamma-photons from an Am-241 annular source. This paper presents the first measurement of the effective atomic numbers and electron densities for some samarium compounds near the K edge. The results of the study showed that the measured values were in good agreement with the theoretically calculated ones. Copyright © 2015 Elsevier Ltd. All rights reserved.

Theoretical study of porous surfaces derived from graphene and boron nitride

NASA Astrophysics Data System (ADS)

Fabris, G. S. L.; Marana, N. L.; Longo, E.; Sambrano, J. R.

2018-02-01

Porous graphene (PG), graphenylene (GP), inorganic graphenylene (IGP-BN), and porous boron nitride (PBN) single-layer have been studied via periodic density functional theory with a modified B3LYP functional and an all-electron Gaussian basis set. The structural, elastic, electronic, vibrational, and topological properties of the surfaces were investigated. The analysis showed that all porous structures had a nonzero band gap, and only PG exhibited a non-planar shape. All porous structures seem to be more susceptible to longitudinal deformation than their pristine counterparts, and GP exhibits a higher strength than graphene in the transversal direction. In addition, the electron densities of GP and IGP-BN are localized closer to the atoms, in contrast with PG and PBN, whose charge density is shifted towards the pore center; this property could find application in various fields, such as gas adsorption.

Surface regulated arsenenes as Dirac materials: From density functional calculations

NASA Astrophysics Data System (ADS)

Yuan, Junhui; Xie, Qingxing; Yu, Niannian; Wang, Jiafu

2017-02-01

Using first principle calculations based on density functional theory (DFT), we have systematically investigated the structure stability and electronic properties of chemically decorated arsenenes, AsX (X = CN, NC, NCO, NCS and NCSe). Phonon dispersion and formation energy analysis reveal that all the five chemically decorated buckled arsenenes are energetically favorable and could be synthesized. Our study shows that wide-bandgap arsenene would turn into Dirac materials when functionalized by -X (X = CN, NC, NCO, NCS and NCSe) groups, rendering new promises in next generation high-performance electronic devices.

Evolution of ionosphere-thermosphere (IT) parameters in the cusp region related to ion upflow events

NASA Astrophysics Data System (ADS)

Kervalishvili, Guram; Lühr, Hermann

2017-04-01

In this study we investigate the relationships of various IT parameters with the intensity of vertical ion flow. Our study area is the ionospheric cusp region in the northern hemisphere. The approach uses superposed epoch analysis (SEA) method, centered alternately on peaks of the three different variables: neutral density enhancement, vertical plasma flow, and electron temperature. Further parameters included are large-scale field-aligned currents (LSFACs) and thermospheric zonal wind velocity profiles over magnetic latitude (MLat), which are centered at the event time and location. The dependence on the interplanetary magnetic field (IMF) By component orientation and the local (Lloyd) season is of particular interest. Our investigations are based on CHAMP and DMSP (F13 and F15) satellite observations and the OMNI online database collected during the years 2002-2007. The three Lloyd seasons of 130 days each are defined as follows: local winter (1 January ± 65 days), combined equinoxes (1 April and 1 October ± 32 days), and local summer (1 July ± 65 days). A period of 130 days corresponds to the time needed by CHAMP to sample all local times. The SEA MLat profiles with respect to neutral density enhancement and vertical plasma flow peaks show no significant but only slight (decreasing towards local summer) seasonal variations for both IMF By orientations. The latitude profiles of median LSFACs show a clear dependence on the IMF By orientation. As expected, the maximum and minimum values of LSFAC amplitudes are increasing towards local summer for both IMF By signs. With respect to zero epoch latitude, FAC peaks appear equatorward (negative MLat) related to Region 1 (R1) and poleward (positive MLat) to Region 0 (R0) FACs. However, there is an imbalance between the amplitudes of LSFACs, depending on the current latitude. R1 currents are systematically stronger than R0 FACs. A somewhat different distribution of density enhancements and large-scale FACs emerges when the SEA is centered on electron temperature peaks. As expected, the background electron temperature increases towards summer and shows no dependence on the IMF By orientation. In contrast to the previous sorting the mass density enhancement shows a dependence on the IMF By sign and increases towards local summer in case of IMF By<0. As before LSFAC peak values are increasing towards local summer, but there is no clear latitudinal profile of upward and downward FACs. We think that intense precipitation of soft electrons (<100 eV) cause the electron temperature enhancement in the cusp region. But there is no direct dependence on the FAC intensity. But for neutral density enhancement and vertical plasma flow the combination of Joule heating and soft electron precipitation, causing electron temperature and conductivity enhancements, are required.

Plasmas with an index of refraction greater than 1.

PubMed

Nilsen, Joseph; Scofield, James H

2004-11-15

Over the past decade, x-ray lasers in the wavelength range 14-47 nm have been used for interferometry of plasmas. As in optical interferometry of plasmas, the experimental analysis assumed that the index of refraction is due only to free electrons. This makes the index of refraction less than 1. Recent experiments in A1 plasmas have shown fringe lines bending the wrong way as though the electron density were negative. We show how the bound electrons can dominate the index of refraction in many plasmas and make the index greater than 1 or enhance the index such that one would greatly overestimate the density of the plasma using interferometry.

Electronic structure of BaNi2As2

NASA Astrophysics Data System (ADS)

Zhou, Bo; Xu, Min; Zhang, Yan; Xu, Gang; He, Cheng; Yang, L. X.; Chen, Fei; Xie, B. P.; Cui, Xiao-Yu; Arita, Masashi; Shimada, Kenya; Namatame, Hirofumi; Taniguchi, Masaki; Dai, X.; Feng, D. L.

2011-01-01

BaNi2As2, with a first-order phase transition around 131 K, is studied by the angle-resolved photoemission spectroscopy. The measured electronic structure is compared to the local-density approximation calculations, revealing similar large electronlike bands around M¯ and differences along Γ¯-X¯. We further show that the electronic structure of BaNi2As2 is distinct from that of the sibling iron pnictides. Particularly, there is no signature of band folding, indicating no collinear spin-density-wave-related magnetic ordering. Moreover, across the strong first-order phase transition, the band shift exhibits a hysteresis, which is directly related to the significant lattice distortion in BaNi2As2.

Propagation of a laser-driven relativistic electron beam inside a solid dielectric.

PubMed

Sarkisov, G S; Ivanov, V V; Leblanc, P; Sentoku, Y; Yates, K; Wiewior, P; Chalyy, O; Astanovitskiy, A; Bychenkov, V Yu; Jobe, D; Spielman, R B

2012-09-01

Laser probe diagnostics: shadowgraphy, interferometry, and polarimetry were used for a comprehensive characterization of ionization wave dynamics inside a glass target induced by a laser-driven, relativistic electron beam. Experiments were done using the 50-TW Leopard laser at the University of Nevada, Reno. We show that for a laser flux of ∼2 × 10(18) W/cm2 a hemispherical ionization wave propagates at c/3 for 10 ps and has a smooth electron-density distribution. The maximum free-electron density inside the glass target is ∼2 × 10(19) cm-3, which corresponds to an ionization level of ∼0.1%. Magnetic fields and electric fields do not exceed ∼15 kG and ∼1 MV/cm, respectively. The electron temperature has a hot, ringlike structure with a maximum of ∼0.7 eV. The topology of the interference phase shift shows the signature of the "fountain effect", a narrow electron beam that fans out from the propagation axis and heads back to the target surface. Two-dimensional particle-in-cell (PIC) computer simulations demonstrate radial spreading of fast electrons by self-consistent electrostatic fields driven by laser. The very low ionization observed after the laser heating pulse suggests a fast recombination on the sub-ps time scale.

Electron heating by intense short-pulse lasers propagating through near-critical plasmas

NASA Astrophysics Data System (ADS)

Debayle, A.; Mollica, F.; Vauzour, B.; Wan, Y.; Flacco, A.; Malka, V.; Davoine, X.; Gremillet, L.

2017-12-01

We investigate the electron heating induced by a relativistic-intensity laser pulse propagating through a near-critical plasma. Using particle-in-cell simulations, we show that a specific interaction regime sets in when, due to the energy depletion caused by the plasma wakefield, the laser front profile has steepened to the point of having a length scale close to the laser wavelength. Wave breaking and phase mixing have then occurred, giving rise to a relativistically hot electron population following the laser pulse. This hot electron flow is dense enough to neutralize the cold bulk electrons during their backward acceleration by the wakefield. This neutralization mechanism delays, but does not prevent the breaking of the wakefield: the resulting phase mixing converts the large kinetic energy of the backward-flowing electrons into thermal energy greatly exceeding the conventional ponderomotive scaling at laser intensities > {10}21 {{{W}}{cm}}-2 and gas densities around 10% of the critical density. We develop a semi-numerical model, based on the Akhiezer-Polovin equations, which correctly reproduces the particle-in-cell-predicted electron thermal energies over a broad parameter range. Given this good agreement, we propose a criterion for full laser absorption that includes field-induced ionization. Finally, we show that our predictions still hold in a two-dimensional geometry using a realistic gas profile.

Theoretical analysis of the electronic properties of the sex pheromone and its analogue derivatives in the female processionary moth Thaumetopoea pytiocampa.

PubMed

Chamorro, Ester R; Sequeira, Alfredo F; Zalazar, M Fernanda; Peruchena, Nélida M

2008-09-15

In the present work, the distribution of the electronic charge density of the natural sex pheromone, the (Z)-13-hexadecen-11-ynyl acetate, in the female processionary moth, Thaumetopoea pytiocampa, and its nine analogue derivatives was studied within the framework of the Density Functional Theory and the Atoms in Molecules (AIM) Theory at B3LYP/6-31G *//B3LYP/6-31++G * * level. Additionally, molecular electrostatic potential (MEP) maps of the previously mentioned compounds were computed and compared. Furthermore, the substitution of hydrogen atoms from the methyl group in the acetate group by electron withdrawing substituents (i.e., halogen atoms) as well as the replacement effect of hydrogen by electron donor substituents (+I effect) as methyl group, were explored. The key feature of the topological distribution of the charge density in analogue compounds, such as the variations of the topological properties encountered in the region formed by neighbouring atoms from the substitution site were presented and discussed. Using topological parameters, such as electronic charge density, Laplacian, kinetic energy density, and potential energy density evaluated at bond critical points (BCP), we provide here a detailed analysis of the nature of the chemical bonding of these molecules. In addition, the atomic properties (population, charge, energy, volume, and dipole moment) were determined on selected atoms. These properties were analyzed at the substitution site (with respect to the natural sex pheromone) and related to the biological activity and to the possible binding site with the pheromone binding protein, (PBP). Moreover, the Laplacian function of the electronic density was used to locate electrophilic regions susceptible to be attacked (by deficient electron atoms or donor hydrogen). Our results indicate that the change in the atomic properties, such as electronic population and atomic volume, are sensitive indicators of the loss of the biological activity in the analogues studied here. The crucial interaction between the acetate group of the natural sex pheromone and the PBP is most likely to be a hydrogen bonding and the substitution of hydrogen atoms by electronegative atoms in the pheromone molecule reduces the hydrogen acceptor capacity. This situation is mirrored by the diminish of the electronic population on carbon and oxygen atoms at the carbonylic group in the halo-acetate group. Additionally, the modified acetate group (with electronegative atoms) shows new charge concentration critical points or regions of concentration of charge density in which an electrophilic attack can also occur. Finally, the use of the topological analysis based in the charge density distribution and its Laplacian function, in conjunction with MEP maps provides valuable information about the steric volume and electronic requirement of the sex pheromone for binding to the PBP.

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.

A comparative study of capacitively coupled HBr/He, HBr/Ar plasmas for etching applications: Numerical investigation by fluid model

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

Gul, Banat, E-mail: banatgul@gmail.com; Research Group PLASMANT, Department of Chemistry, University of Antwerp, Universiteitsplein 1, B-2610 Antwerp; Aman-ur-Rehman, E-mail: amansadiq@gmail.com

Fluid model has been applied to perform a comparative study of hydrogen bromide (HBr)/He and HBr/Ar capacitively coupled plasma discharges that are being used for anisotropic etching process. This model has been used to identify the most dominant species in HBr based plasmas. Our simulation results show that the neutral species like H and Br, which are the key player in chemical etching, have bell shape distribution, while ions like HBr{sup +}, Br{sup +}, which play a dominant rule in the physical etching, have double humped distribution and show peaks near electrodes. It was found that the dilution of HBrmore » by Ar and/or He results in an increase in electron density and electron temperature, which results in more ionization and dissociation and hence higher densities of neutral and charged species can be achieved. The ratio of positive ion flux to the neutral flux increases with an increase in additive gas fraction. Compare to HBr/He plasma, the HBr/Ar plasma shows a maximum change in the ion density and flux and hence the etching rate can be considered in the ion-assisted and in the ion-flux etch regime in HBr/Ar discharge. The densities of electron and other dominant species in HBr/Ar plasma are higher than those of HBr/He plasma. The densities and fluxes of the active neutrals and positive ions for etching and subsequently chemical etching versus physical sputtering in HBr/Ar and HBr/He plasmas discharge can be controlled by tuning gas mixture ratio and the desire etching can be achieved.« less

Dione's Magnetospheric Interaction

NASA Astrophysics Data System (ADS)

Kurth, W. S.; Hospodarsky, G. B.; Schippers, P.; Moncuquet, M.; Lecacheux, A.; Crary, F. J.; Khurana, K. K.; Mitchell, D. G.

2015-12-01

Cassini has executed four close flybys of Dione during its mission at Saturn with one additional flyby planned as of this writing. The Radio and Plasma Wave Science (RPWS) instrument observed the plasma wave spectrum during each of the four encounters and plans to make additional observations during the 17 August 2015 flyby. These observations are joined by those from the Cassini Plasma Spectrometer (CAPS), Magnetospheric Imaging Instrument (MIMI), and the Magnetometer instrument (MAG), although neither CAPS nor MAG data were available for the fourth flyby. The first and fourth flybys were near polar passes while the second and third were near wake passes. The second flyby occurred during a time of hot plasma injections which are not thought to be specifically related to Dione. The Dione plasma wave environment is characterized by an intensification of the upper hybrid band and whistler mode chorus. The upper hybrid band shows frequency fluctuations with a period of order 1 minute that suggest density variations of up to 10%. These density variations are anti-correlated with the magnetic field magnitude, suggesting a mirror mode wave. Other than these periodic density fluctuations there appears to be no local plasma source which would be observed as a local enhancement in the density although variations in the electron distribution are apparent. Wake passages show a deep density depletion consistent with a plasma cavity downstream of the moon. Energetic particles show portions of the distribution apparently absorbed by the moon leading to anisotropies that likely drive both the intensification of the upper hybrid band as well as the whistler mode emissions. We investigate the role of electron anisotropies and enhanced hot electron fluxes in the intensification of the upper hybrid band and whistler mode emissions.

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 Magnetic Properties of Ni-Doped Zinc-Blende ZnO: A First-Principles Study.

PubMed

Xue, Suqin; Zhang, Fuchun; Zhang, Shuili; Wang, Xiaoyang; Shao, Tingting

2018-04-26

The electronic structure, band structure, density of state, and magnetic properties of Ni-doped zinc-blende (ZB) ZnO are studied by using the first-principles method based on the spin-polarized density-functional theory. The calculated results show that Ni atoms can induce a stable ferromagnetic (FM) ground state in Ni-doped ZB ZnO. The magnetic moments mainly originate from the unpaired Ni 3 d orbitals, and the O 2 p orbitals contribute a little to the magnetic moments. The magnetic moment of a supercell including a single Ni atom is 0.79 μ B . The electronic structure shows that Ni-doped ZB ZnO is a half-metallic FM material. The strong spin-orbit coupling appears near the Fermi level and shows obvious asymmetry for spin-up and spin-down density of state, which indicates a significant hybrid effects from the Ni 3 d and O 2 p states. However, the coupling of the anti-ferromagnetic (AFM) state show metallic characteristic, the spin-up and spin-down energy levels pass through the Fermi surface. The magnetic moment of a single Ni atom is 0.74 μ B . Moreover, the results show that the Ni 3 d and O 2 p states have a strong p - d hybridization effect near the Fermi level and obtain a high stability. The above theoretical results demonstrate that Ni-doped zinc blende ZnO can be considered as a potential half-metal FM material and dilute magnetic semiconductors.

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.

Estimating the D-Region Ionospheric Electron Density Profile Using VLF Narrowband Transmitters

NASA Astrophysics Data System (ADS)

Gross, N. C.; Cohen, M.

2016-12-01

The D-region ionospheric electron density profile plays an important role in many applications, including long-range and transionospheric communications, and coupling between the lower atmosphere and the upper ionosphere occurs, and estimation of very low frequency (VLF) wave propagation within the earth-ionosphere waveguide. However, measuring the D-region ionospheric density profile has been a challenge. The D-region is about 60 to 90 [km] in altitude, which is higher than planes and balloons can fly but lower than satellites can orbit. Researchers have previously used VLF remote sensing techniques, from either narrowband transmitters or sferics, to estimate the density profile, but these estimations are typically during a short time frame and over a single propagation path.We report on an effort to construct estimates of the D-region ionospheric electron density profile over multiple narrowband transmission paths for long periods of time. Measurements from multiple transmitters at multiple receivers are analyzed concurrently to minimize false solutions and improve accuracy. Likewise, time averaging is used to remove short transient noise at the receivers. The cornerstone of the algorithm is an artificial neural network (ANN), where input values are the received amplitude and phase for the narrowband transmitters and the outputs are the commonly known h' and beta two parameter exponential electron density profile. Training data for the ANN is generated using the Navy's Long-Wavelength Propagation Capability (LWPC) model. Results show the algorithm performs well under smooth ionospheric conditions and when proper geometries for the transmitters and receivers are used.

Ferroelectric Polymers with Ultrahigh Energy Density, Low Loss, and Broad Operation Temperature for Navy Pulse Power Capacitors

DTIC Science & Technology

2014-02-01

by the electron hopping theory in the amorphous material. By further tailoring the molecular structures, meta-aromatic polyurea which possesses a...higher dipolar density than many polyureas reported in the literature has been synthesized. Preliminary experimental results show that an enhanced...dielectric constant and higher energy density can be achieved in the new meta-aromatic polyurea . Technical section; Technical Objective: The objective

First Direct Observation of Runaway-Electron-Driven Whistler Waves in Tokamaks

NASA Astrophysics Data System (ADS)

Spong, D. A.; Heidbrink, W. W.; Paz-Soldan, C.; Du, X. D.; Thome, K. E.; Van Zeeland, M. A.; Collins, C.; Lvovskiy, A.; Moyer, R. A.; Austin, M. E.; Brennan, D. P.; Liu, C.; Jaeger, E. F.; Lau, C.

2018-04-01

DIII-D experiments at low density (ne˜1019 m-3 ) have directly measured whistler waves in the 100-200 MHz range excited by multi-MeV runaway electrons. Whistler activity is correlated with runaway intensity (hard x-ray emission level), occurs in novel discrete frequency bands, and exhibits nonlinear limit-cycle-like behavior. The measured frequencies scale with the magnetic field strength and electron density as expected from the whistler dispersion relation. The modes are stabilized with increasing magnetic field, which is consistent with wave-particle resonance mechanisms. The mode amplitudes show intermittent time variations correlated with changes in the electron cyclotron emission that follow predator-prey cycles. These can be interpreted as wave-induced pitch angle scattering of moderate energy runaways. The tokamak runaway-whistler mechanisms have parallels to whistler phenomena in ionospheric plasmas. The observations also open new directions for the modeling and active control of runaway electrons in tokamaks.

Theoretical investigation of the electron capture and loss processes in the collisions of He2+ + Ne.

PubMed

Hong, Xuhai; Wang, Feng; Jiao, Yalong; Su, Wenyong; Wang, Jianguo; Gou, Bingcong

2013-08-28

Based on the time-dependent density functional theory, a method is developed to study ion-atom collision dynamics, which self-consistently couples the quantum mechanical description of electron dynamics with the classical treatment of the ion motion. Employing real-time and real-space method, the coordinate space translation technique is introduced to allow one to focus on the region of target or projectile depending on the actual concerned process. The benchmark calculations are performed for the collisions of He(2+) + Ne, and the time evolution of electron density distribution is monitored, which provides interesting details of the interaction dynamics between the electrons and ion cores. The cross sections of single and many electron capture and loss have been calculated in the energy range of 1-1000 keV/amu, and the results show a good agreement with the available experiments over a wide range of impact energies.

Measurement of He neutral temperature in detached plasmas using laser absorption spectroscopy

NASA Astrophysics Data System (ADS)

Aramaki, M.; Tsujihara, T.; Kajita, S.; Tanaka, H.; Ohno, N.

2018-01-01

The reduction of the heat load onto plasma-facing components by plasma detachment is an inevitable scheme in future nuclear fusion reactors. Since the control of the plasma and neutral temperatures is a key issue to the detached plasma generation, we have developed a laser absorption spectroscopy system for the metastable helium temperature measurements and used together with a previously developed laser Thomson scattering system for the electron temperature and density measurements. The thermal relaxation process between the neutral and the electron in the detached plasma generated in the linear plasma device, NAGDIS-II was studied. It is shown that the electron temperature gets close to the neutral temperature by increasing the electron density. On the other hand, the pressure dependence of electron and neutral temperatures shows the cooling effect by the neutrals. The possibility of the plasma fluctuation measurement using the fluctuation in the absorption signal is also shown.

CT image electron density quantification in regions with metal implants: implications for radiotherapy treatment planning

NASA Astrophysics Data System (ADS)

Jechel, Christopher Alexander

In radiotherapy planning, computed tomography (CT) images are used to quantify the electron density of tissues and provide spatial anatomical information. Treatment planning systems use these data to calculate the expected spatial distribution of absorbed dose in a patient. CT imaging is complicated by the presence of metal implants which cause increased image noise, produce artifacts throughout the image and can exceed the available range of CT number values within the implant, perturbing electron density estimates in the image. Furthermore, current dose calculation algorithms do not accurately model radiation transport at metal-tissue interfaces. Combined, these issues adversely affect the accuracy of dose calculations in the vicinity of metal implants. As the number of patients with orthopedic and dental implants grows, so does the need to deliver safe and effective radiotherapy treatments in the presence of implants. The Medical Physics group at the Cancer Centre of Southeastern Ontario and Queen's University has developed a Cobalt-60 CT system that is relatively insensitive to metal artifacts due to the high energy, nearly monoenergetic Cobalt-60 photon beam. Kilovoltage CT (kVCT) images, including images corrected using a commercial metal artifact reduction tool, were compared to Cobalt-60 CT images throughout the treatment planning process, from initial imaging through to dose calculation. An effective metal artifact reduction algorithm was also implemented for the Cobalt-60 CT system. Electron density maps derived from the same kVCT and Cobalt-60 CT images indicated the impact of image artifacts on estimates of photon attenuation for treatment planning applications. Measurements showed that truncation of CT number data in kVCT images produced significant mischaracterization of the electron density of metals. Dose measurements downstream of metal inserts in a water phantom were compared to dose data calculated using CT images from kVCT and Cobalt-60 systems with and without artifact correction. The superior accuracy of electron density data derived from Cobalt-60 images compared to kVCT images produced calculated dose with far better agreement with measured results. These results indicated that dose calculation errors from metal image artifacts are primarily due to misrepresentation of electron density within metals rather than artifacts surrounding the implants.

Effects of discharge parameters on the micro-hollow cathode sustained glow discharge

NASA Astrophysics Data System (ADS)

Shoujie, HE; Peng, WANG; Jing, HA; Baoming, ZHANG; Zhao, ZHANG; Qing, LI

2018-05-01

The effects of parameters such as pressure, first anode radius, and the cavity diameter on the micro-hollow cathode sustained glow discharge are investigated by using a two-dimensional self-consistent fluid model in pure argon. The results indicate that the three parameters influence the discharge in the regions inside and outside of the cavity. Under a fixed voltage on each electrode, a larger volume of high density plasma can be produced in the region between the first and the second anodes by selecting the appropriate pressure, the higher first anode, and the appropriate cavity diameter. As the pressure increases, the electron density inside the hollow cathode, the high density plasma volume between the first anode and second anodes, and the radial electric field in the cathode cavity initially increase and subsequently decrease. As the cavity diameter increases, the high-density plasma volume between the first and second anodes initially increases and subsequently decreases; whereas the electron density inside the hollow cathode decreases. As the first anode radius increases, the electron density increases both inside and outside of the cavity. Moreover, the increase of the electron density is more obvious in the microcathode sustained region than in the micro cavity region. The results reveal that the discharge inside the cavity interacts with that outside the cavity. The strong hollow cathode effect and the high-density plasma inside the cavity favor the formation of a sustained discharge between the first anode and the second anodes. Results also show that the radial boundary conditions exert a considerably weaker influence on the discharge except for a little change in the region close to the radial boundary.

Electron Trapping and Charge Transport by Large Amplitude Whistlers

NASA Technical Reports Server (NTRS)

Kellogg, P. J.; Cattell, C. A.; Goetz, K.; Monson, S. J.; Wilson, L. B., III

2010-01-01

Trapping of electrons by magnetospheric whistlers is investigated using data from the Waves experiment on Wind and the S/WAVES experiment on STEREO. Waveforms often show a characteristic distortion which is shown to be due to electrons trapped in the potential of the electrostatic part of oblique whistlers. The density of trapped electrons is significant, comparable to that of the unperturbed whistler. Transport of these trapped electrons to new regions can generate potentials of several kilovolts, Trapping and the associated potentials may play an important role in the acceleration of Earth's radiation belt electrons.

Boltzmann transport properties of ultra thin-layer of h-CX monolayers

NASA Astrophysics Data System (ADS)

Kansara, Shivam; Gupta, Sanjeev K.; Sonvane, Yogesh

2018-04-01

Structural, electronic and thermoelectric properties of monolayer h-CX (X= Al, As, B, Bi, Ga, In, P, N, Sb and Tl) have been computed using density functional theory (DFT). The structural, electronic band structure, phonon dispersion curves and thermoelectric properties have been investigated. h-CGa and h-CTl show the periodically lattice vibrations and h-CB and h-CIn show small imaginary ZA frequencies. Thermoelectric properties are obtained using BoltzTrap code with the constant relaxation time (τ) approximation such as electronic, thermal and electrical conductivity calculated for various temperatures. The results indicate that h-CGa, h-CIn, h-CTl and h-CAl have direct band gaps with minimum electronic thermal and electrical conductivity while h-CB and h-CN show the high electronic thermal and electrical conductivity with highest cohesive energy.

Generalized Lenard-Balescu calculations of electron-ion temperature relaxation in beryllium plasma.

PubMed

Fu, Zhen-Guo; Wang, Zhigang; Li, Da-Fang; Kang, Wei; Zhang, Ping

2015-09-01

The problem of electron-ion temperature relaxation in beryllium plasma at various densities (0.185-18.5g/cm^{3}) and temperatures [(1.0-8)×10^{3} eV] is investigated by using the generalized Lenard-Balescu theory. We consider the correlation effects between electrons and ions via classical and quantum static local field corrections. The numerical results show that the electron-ion pair distribution function at the origin approaches the maximum when the electron-electron coupling parameter equals unity. The classical result of the Coulomb logarithm is in agreement with the quantum result in both the weak (Γ_{ee}<10^{-2}) and strong (Γ_{ee}>1) electron-electron coupling ranges, whereas it deviates from the quantum result at intermediate values of the coupling parameter (10^{-2}<Γ_{ee}<1). We find that with increasing density of Be, the Coulomb logarithm will decrease and the corresponding relaxation rate ν_{ie} will increase. In addition, a simple fitting law ν_{ie}/ν_{ie}^{(0)}=a(ρ_{Be}/ρ_{0})^{b} is determined, where ν_{ie}^{(0)} is the relaxation rate corresponding to the normal metal density of Be and ρ_{0}, a, and b are the fitting parameters related to the temperature and the degree of ionization 〈Z〉 of the system. Our results are expected to be useful for future inertial confinement fusion experiments involving Be plasma.

Progress in Electron Beam Mastering of 100 Gbit/inch2 Density Disc

NASA Astrophysics Data System (ADS)

Takeda, Minoru; Furuki, Motohiro; Yamamoto, Masanobu; Shinoda, Masataka; Saito, Kimihiro; Aki, Yuichi; Kawase, Hiroshi; Koizumi, Mitsuru; Miyokawa, Toshiaki; Mutou, Masao; Handa, Nobuo

2004-07-01

We developed an electron beam recorder (EBR) capable of recording master discs under atmospheric conditions using a novel differential pumping head. Using the EBR and optimized fabrication process for Si-etched discs with reactive ion etching (RIE), a bottom signal jitter of 9.6% was obtained from a 36 Gbit/inch2 density disc, readout using a near-field optical pickup with an effective numerical aperture (NA) of 1.85 and a wavelength of 405 nm. We also obtained the eye patterns from a 70 Gbit/inch2 density disc readout using an optical pickup with a 2.05 NA and the same wavelength, and showed almost the same modulation ratio as the simulation value. Moreover, the capability of producing pit patterns corresponding to a 104 Gbit/inch2 density is demonstrated.

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

Transverse profile of the electron beam for the RHIC electron lenses

NASA Astrophysics Data System (ADS)

Gu, X.; Altinbas, Z.; Costanzo, M.; Fischer, W.; Gassner, D. M.; Hock, J.; Luo, Y.; Miller, T.; Tan, Y.; Thieberger, P.; Montag, C.; Pikin, A. I.

2015-10-01

The transverse profile of the electron beam plays a very important role in assuring the success of the electron lens beam-beam compensation, as well as its application in space charge compensation. To compensate for the beam-beam effect in the Relativistic Heavy Ion Collider (RHIC) at Brookhaven National Laboratory, we recently installed and commissioned two electron lenses. In this paper, we describe, via theory and simulations using the code Parmela, the evolution of the density of the electron beam with space charge within an electron lens from the gun to the main solenoid. Our theoretical analysis shows that the change in the beam transverse density is dominated by the effects of the space charge induced longitudinal velocity reduction, not by those of transverse Coulomb collisions. We detail the transverse profile of RHIC electron-lens beam, measured via the YAG screen and pinhole detector, and also describe its profile that we assessed from the signal of the electron-backscatter detector (eBSD) via scanning the electron beam with respect to the RHIC beam. We verified, in simulations and experiments, that the distribution of the transverse electron beam is Gaussian throughout its propagation in the RHIC electron lens.

Charge density wave behavior and order-disorder in the antiferromagnetic metallic series Eu (Ga1 -xAlx)4

NASA Astrophysics Data System (ADS)

Stavinoha, Macy; Cooley, Joya A.; Minasian, Stefan G.; McQueen, Tyrel M.; Kauzlarich, Susan M.; Huang, C.-L.; Morosan, E.

2018-05-01

The solid solution Eu (Ga1-xAlx) 4 was grown in single crystal form to reveal a rich variety of crystallographic, magnetic, and electronic properties that differ from the isostructural end compounds EuGa4 and EuAl4, despite the similar covalent radii and electronic configurations of Ga and Al. Here we report the onset of magnetic spin reorientation and metamagnetic transitions for x =0 -1 evidenced by magnetization and temperature-dependent specific heat measurements. TN changes nonmonotonously with x , and it reaches a maximum around 20 K for x =0.50 , where the a lattice parameter also shows an extreme (minimum) value. Anomalies in the temperature-dependent resistivity consistent with charge density wave behavior exist only for x =0.50 and 1. Density functional theory calculations show increased polarization between the Ga-Al covalent bonds in the x =0.50 structure compared to the end compounds, such that crystallographic order and chemical pressure are proposed as the causes of the charge density wave behavior.

Boosting Power Density of Microbial Fuel Cells with 3D Nitrogen‐Doped Graphene Aerogel Electrode

PubMed Central

Yang, Yang; Liu, Tianyu; Zhang, Feng; Ye, Dingding; Liao, Qiang

2016-01-01

A 3D nitrogen‐doped graphene aerogel (N‐GA) as an anode material for microbial fuel cells (MFCs) is reported. Electron microscopy images reveal that the N‐GA possesses hierarchical porous structure that allows efficient diffusion of both bacterial cells and electron mediators in the interior space of 3D electrode, and thus, the colonization of bacterial communities. Electrochemical impedance spectroscopic measurements further show that nitrogen doping considerably reduces the charge transfer resistance and internal resistance of GA, which helps to enhance the MFC power density. Importantly, the dual‐chamber milliliter‐scale MFC with N‐GA anode yields an outstanding volumetric power density of 225 ± 12 W m−3 normalized to the total volume of the anodic chamber (750 ± 40 W m−3 normalized to the volume of the anode). These power densities are the highest values report for milliliter‐scale MFCs with similar chamber size (25 mL) under the similar measurement conditions. The 3D N‐GA electrode shows great promise for improving the power generation of MFC devices. PMID:27818911

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.

Evaluating the performance of the Electron Density Assimilative Model (EDAM) in the Western European sector using modified Taylor diagrams

NASA Astrophysics Data System (ADS)

Jackson-Booth, N.; Parker, J.; Pryse, S. E.; Buckland, R.

2017-12-01

The Electron Density Assimilative Model (EDAM) is an ionospheric model that assimilates data sources into a background model, currently provided by IRI2007, to generate a global, or regional, 3D representation of the ionospheric electron density. In this study, slant total electron content (sTEC) between GPS satellites and 43 ground receivers in Europe were assimilated into EDAM to model the ionospheric electron density over western Europe. For the evaluation of the model an additional ground receiver (the truth station) was considered, which was not used in the assimilation process. Slant total electron contents for this station were calculated through the EDAM model along satellite-to-receiver paths corresponding to those of the observations made by the receiver. The modelled and observed sTEC were compared for each satellite and every day, between September 2002 and August 2003. For the comparison standard deviations of the modelled and observed sTEC were determined. These were used in modified Taylor Diagrams to display the mean-removed rms difference between the model and observations, the correlation between the two data sets and the bias of the modelled data. Taylor diagrams were obtained for the entire year, and each season and month. Results of the comparisons are presented and discussed, with a specific interest in times that show increased rms differences and decreased correlations between the data sets. The effect of the satellite calibration biases on the results are also considered.

Runaway electrons and mitigation studies in MST tokamak plasmas

NASA Astrophysics Data System (ADS)

Goetz, J. A.; Chapman, B. E.; Almagri, A. F.; Cornille, B. S.; Dubois, A.; McCollam, K. J.; Munaretto, S.; Sovinec, C. R.

2016-10-01

Studies of runaway electrons generated in low-density MST tokamak plasmas are being undertaken. The plasmas have Bt <= 0.14 T, Ip <= 50 kA, q (a) = 2.2 , and an electron density and temperature of about 5 ×1017m-3 and 150 eV. Runaway electrons are detected via x-ray bremsstrahlung emission. The density and electric field thresholds for production and suppression have been previously explored with variations in gas puffing for density control. Runaway electrons are now being probed with resonant magnetic perturbations (RMP's). An m = 3 RMP strongly suppresses the runaway electrons and initial NIMROD modeling shows that this may be due to degradation of flux surfaces. The RMP is produced by a poloidal array of 32 saddle coils at the narrow vertical insulated cut in MST's thick conducting shell, with each RMP having a single m but a broad n spectrum. While a sufficiently strong m = 3 RMP suppresses the runaway electrons, an RMP with m = 1 and comparable amplitude has little effect. The impact of the RMP's on the magnetic topology of these plasmas is being studied with the nonlinear MHD code NIMROD. With an m = 3 RMP, stochasticity is introduced in the outer third of the plasma but no such flux surface degradation is observed with an m = 1 RMP. NIMROD also predicts regularly occurring MHD activity similar to that observed in the experiment. These studies have also been done in q (a) = 2.7 plasmas and analysis and modeling is ongoing. This work supported by USDoE.

Momentum transport and nonlocality in heat-flux-driven magnetic reconnection in high-energy-density plasmas.

PubMed

Liu, Chang; Fox, William; Bhattacharjee, Amitava; Thomas, Alexander G R; Joglekar, Archis S

2017-10-01

Recent theory has demonstrated a novel physics regime for magnetic reconnection in high-energy-density plasmas where the magnetic field is advected by heat flux via the Nernst effect. Here we elucidate the physics of the electron dissipation layer in this regime. Through fully kinetic simulation and a generalized Ohm's law derived from first principles, we show that momentum transport due to a nonlocal effect, the heat-flux-viscosity, provides the dissipation mechanism for magnetic reconnection. Scaling analysis, and simulations show that the reconnection process comprises a magnetic field compression stage and quasisteady reconnection stage, and the characteristic width of the current sheet in this regime is several electron mean-free paths. These results show the important interplay between nonlocal transport effects and generation of anisotropic components to the distribution function.

Exploring the effect of oxygen coverage on the electronic, magnetic and chemical properties of Ni(111) supported h-BN sheet: A density functional study

NASA Astrophysics Data System (ADS)

Wasey, A. H. M. Abdul; Das, G. P.; Majumder, C.

2017-05-01

Traditionally, h-BN is used as coating material to prevent corrosion on the metal surface. In sharp contrast to this, here we show catalytic behavior of h-BN monolayer deposited on Ni(111) surface, clearly demonstrating the influence of the support in modulation of h-BN electronic structure. Using first principles density functional theory we have studied the interaction of O2 molecules with the h-BN/Ni(111) surface. The activation of Osbnd O bond, which is the most important step for oxidative catalysis, showed dependence on the O2 coverage. Thus this study is extremely important to predict the optimum O2 pressure in reaction chamber for efficient catalysis.

Structural, Electronic and Elastic Properties of Half-Heusler Alloys CrNiZ (Z = Al, Si, Ge and As)

NASA Astrophysics Data System (ADS)

Zitouni, A.; Benstaali, W.; Abbad, A.; Lantri, T.; Bouadjemi, B.; Aziz, Z.

2018-06-01

In the present work, a self-consistent ab-initio calculation using the full- potential linearized augmented plane wave (FP-LAPW) method within the framework of the spin-polarized density functional theory (DFT) was used to study the structural, electronic, magnetic and elastic properties of the half Heusler alloys CrNiZ (Z = Al, Si, Ge and As) in three phases ( α, β and γ phases). The generalized gradient approximation (GGA) described by Perdew-Burke-Ernzerhof (PBE) was used. The results obtained for the spin-polarized band structure and the density of states show a halfmetallic behavior for the four compounds. The elastic constants ( C ij ) show that our compounds are ductile, stiff and anisotropic.

When Anatase Nanoparticles Become Bulklike: Properties of Realistic TiO2 Nanoparticles in the 1-6 nm Size Range from All Electron Relativistic Density Functional Theory Based Calculations.

PubMed

Lamiel-Garcia, Oriol; Ko, Kyoung Chul; Lee, Jin Yong; Bromley, Stefan T; Illas, Francesc

2017-04-11

All electron relativistic density functional theory (DFT) based calculations using numerical atom-centered orbitals have been carried out to explore the relative stability, atomic, and electronic structure of a series of stoichiometric TiO 2 anatase nanoparticles explicitly containing up to 1365 atoms as a function of size and morphology. The nanoparticles under scrutiny exhibit octahedral or truncated octahedral structures and span the 1-6 nm diameter size range. Initial structures were obtained using the Wulff construction, thus exhibiting the most stable (101) and (001) anatase surfaces. Final structures were obtained from geometry optimization with full relaxation of all structural parameters using both generalized gradient approximation (GGA) and hybrid density functionals. Results show that, for nanoparticles of a similar size, octahedral and truncated octahedral morphologies have comparable energetic stabilities. The electronic structure properties exhibit a clear trend converging to the bulk values as the size of the nanoparticles increases but with a marked influence of the density functional employed. Our results suggest that electronic structure properties, and hence reactivity, for the largest anatase nanoparticles considered in this study will be similar to those exhibited by even larger mesoscale particles or by bulk systems. Finally, we present compelling evidence that anatase nanoparticles become effectively bulklike when reaching a size of ∼20 nm diameter.

Annealing shallow Si/SiO2 interface traps in electron-beam irradiated high-mobility metal-oxide-silicon transistors

NASA Astrophysics Data System (ADS)

Kim, J.-S.; Tyryshkin, A. M.; Lyon, S. A.

2017-03-01

Electron-beam (e-beam) lithography is commonly used in fabricating metal-oxide-silicon (MOS) quantum devices but creates defects at the Si/SiO2 interface. Here, we show that a forming gas anneal is effective at removing shallow defects (≤4 meV below the conduction band edge) created by an e-beam exposure by measuring the density of shallow electron traps in two sets of high-mobility MOS field-effect transistors. One set was irradiated with an electron-beam (10 keV, 40 μC/cm2) and was subsequently annealed in forming gas while the other set remained unexposed. Low temperature (335 mK) transport measurements indicate that the forming gas anneal recovers the e-beam exposed sample's peak mobility (14 000 cm2/Vs) to within a factor of two of the unexposed sample's mobility (23 000 cm2/Vs). Using electron spin resonance (ESR) to measure the density of shallow traps, we find that the two sets of devices are nearly identical, indicating the forming gas anneal is sufficient to anneal out shallow defects generated by the e-beam exposure. Fitting the two sets of devices' transport data to a percolation transition model, we extract a T = 0 percolation threshold density in quantitative agreement with our lowest temperature ESR-measured trap densities.

Global modeling of the low- and middle-latitude ionospheric D and lower E regions and implications for HF radio wave absorption

NASA Astrophysics Data System (ADS)

Siskind, David E.; Zawdie, K. A.; Sassi, F.; Drob, D.; Friedrich, M.

2017-01-01

We compare D and lower E region ionospheric model calculations driven by the Whole Atmosphere Community Climate Model (WACCM) with a selection of electron density profiles made by sounding rockets over the past 50 years. The WACCM model, in turn, is nudged by winds and temperatures from the Navy Operational Global Atmospheric Prediction System-Advanced Level Physics High Altitude (NOGAPS-ALPHA). This nudging has been shown to greatly improve the representation of key neutral constituents, such as nitric oxide (NO), that are used as inputs to the ionospheric model. We show that with this improved representation, we greatly improve the comparison between calculated and observed electron densities relative to older studies. At midlatitudes, for both winter and equinoctal conditions, the model agrees well with the data. At tropical latitudes, our results confirm a previous suggestion that there is a model deficit in the calculated electron density in the lowermost D region. We then apply the calculated electron densities to examine the variation of HF absorption with altitude, latitude, and season and from 2008 to 2009. For low latitudes, our results agree with recent studies showing a primary peak absorption in the lower E region with a secondary peak below 75 km. For midlatitude to high latitude, the absorption contains a significant contribution from the middle D region where ionization of NO drives the ion chemistry. The difference in middle- to high-latitude absorption from 2008 to 2009 is due to changes in the NO abundance near 80 km from changes in the wintertime mesospheric residual circulation.

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.

Communication: Evaluating non-empirical double hybrid functionals for spin-state energetics in transition-metal complexes

NASA Astrophysics Data System (ADS)

Wilbraham, Liam; Adamo, Carlo; Ciofini, Ilaria

2018-01-01

The computationally assisted, accelerated design of inorganic functional materials often relies on the ability of a given electronic structure method to return the correct electronic ground state of the material in question. Outlining difficulties with current density functionals and wave function-based approaches, we highlight why double hybrid density functionals represent promising candidates for this purpose. In turn, we show that PBE0-DH (and PBE-QIDH) offers a significant improvement over its hybrid parent functional PBE0 [as well as B3LYP* and coupled cluster singles and doubles with perturbative triples (CCSD(T))] when computing spin-state splitting energies, using high-level diffusion Monte Carlo calculations as a reference. We refer to the opposing influence of Hartree-Fock (HF) exchange and MP2, which permits higher levels of HF exchange and a concomitant reduction in electronic density error, as the reason for the improved performance of double-hybrid functionals relative to hybrid functionals. Additionally, using 16 transition metal (Fe and Co) complexes, we show that low-spin states are stabilised by increasing contributions from MP2 within the double hybrid formulation. Furthermore, this stabilisation effect is more prominent for high field strength ligands than low field strength ligands.

Static, dynamic and electronic properties of expanded fluid mercury in the metal-nonmetal transition range. An ab initio study.

PubMed

Calderín, L; González, L E; González, D J

2011-09-21

Fluid Hg undergoes a metal-nonmetal (M-NM) transition when expanded toward a density of around 9 g cm(-3). We have performed ab initio molecular dynamics simulations for several thermodynamic states around the M-NM transition range and the associated static, dynamic and electronic properties have been analyzed. The calculated static structure shows a good agreement with the available experimental data. It is found that the volume expansion decreases the number of nearest neighbors from 10 (near the triple point) to around 8 at the M-NM transition region. Moreover, these neighbors are arranged into two subshells and the decrease in the number of neighbors occurs in the inner subshell. The calculated dynamic structure factors agree fairly well with their experimental counterparts obtained by inelastic x-ray scattering experiments, which display inelastic side peaks. The derived dispersion relation exhibits some positive dispersion for all the states, although its value around the M-NM transition region is not as marked as suggested by the experiment. We have also calculated the electronic density of states, which shows the appearance of a gap at a density of around 8.3 g cm(-3).

Efficient mixing scheme for self-consistent all-electron charge density

NASA Astrophysics Data System (ADS)

Shishidou, Tatsuya; Weinert, Michael

2015-03-01

In standard ab initio density-functional theory calculations, the charge density ρ is gradually updated using the ``input'' and ``output'' densities of the current and previous iteration steps. To accelerate the convergence, Pulay mixing has been widely used with great success. It expresses an ``optimal'' input density ρopt and its ``residual'' Ropt by a linear combination of the densities of the iteration sequences. In large-scale metallic systems, however, the long range nature of Coulomb interaction often causes the ``charge sloshing'' phenomenon and significantly impacts the convergence. Two treatments, represented in reciprocal space, are known to suppress the sloshing: (i) the inverse Kerker metric for Pulay optimization and (ii) Kerker-type preconditioning in mixing Ropt. In all-electron methods, where the charge density does not have a converging Fourier representation, treatments equivalent or similar to (i) and (ii) have not been described so far. In this work, we show that, by going through the calculation of Hartree potential, one can accomplish the procedures (i) and (ii) without entering the reciprocal space. Test calculations are done with a FLAPW method.

Electron density determination and bonding in tetragonal binary intermetallics by convergent beam electron diffraction

NASA Astrophysics Data System (ADS)

Sang, Xiahan

Intermetallics offer unique property combinations often superior to those of more conventional solid solution alloys of identical composition. Understanding of bonding in intermetallics would greatly accelerate development of intermetallics for advanced and high performance engineering applications. Tetragonal intermetallics L10 ordered TiAl, FePd and FePt are used as model systems to experimentally measure their electron densities using quantitative convergent beam electron diffraction (QCBED) method and then compare details of the 3d-4d (FePd) and 3d-5d (FePt) electron interactions to elucidate their role on properties of the respective ferromagnetic L10-ordered intermetallics FePd and FePt. A new multi-beam off-zone axis condition QCBED method has been developed to increase sensitivity of CBED patterns to change of structure factors and the anisotropic Debye-Waller (DW) factors. Unprecedented accuracy and precision in structure and DW factor measurements has been achieved by acquiring CBED patterns using beam-sample geometry that ensures strong dynamical interaction between the fast electrons and the periodic potential in the crystalline samples. This experimental method has been successfully applied to diamond cubic Si, and chemically ordered B2 cubic NiAl, tetragonal L10 ordered TiAl and FePd. The accurate and precise experimental DW and structure factors for L10 TiAl and FePd allow direct evaluation of computer calculations using the current state of the art density functional theory (DFT) based electron structure modeling. The experimental electron density difference map of L1 0 TiAl shows that the DFT calculations describe bonding to a sufficient accuracy for s- and p- electrons interaction, e. g., the Al-layer. However, it indicate significant quantitative differences to the experimental measurements for the 3d-3d interactions of the Ti atoms, e.g. in the Ti layers. The DFT calculations for L10 FePd also show that the current DFT approximations insufficiently describe the interaction between Fe-Fe (3d-3d), Fe-Pd (3d-4d) and Pd-Pd (4d-4d) electrons, which indicates the necessity to evaluate applicability of different DFT approximations, and also provides experimental data for the development of new DFT approximation that better describes transition metal based intermetallic systems.

A density-functional study on the electronic and vibrational properties of layered antimony telluride.

PubMed

Stoffel, Ralf P; Deringer, Volker L; Simon, Ronnie E; Hermann, Raphaël P; Dronskowski, Richard

2015-03-04

We present a comprehensive survey of electronic and lattice-dynamical properties of crystalline antimony telluride (Sb2Te3). In a first step, the electronic structure and chemical bonding have been investigated, followed by calculations of the atomic force constants, phonon dispersion relationships and densities of states. Then, (macroscopic) physical properties of Sb2Te3 have been computed, namely, the atomic thermal displacement parameters, the Grüneisen parameter γ, the volume expansion of the lattice, and finally the bulk modulus B. We compare theoretical results from three popular and economic density-functional theory (DFT) approaches: the local density approximation (LDA), the generalized gradient approximation (GGA), and a posteriori dispersion corrections to the latter. Despite its simplicity, the LDA shows excellent performance for all properties investigated-including the Grüneisen parameter, which only the LDA is able to recover with confidence. In the absence of computationally more demanding hybrid DFT methods, the LDA seems to be a good choice for further lattice dynamical studies of Sb2Te3 and related layered telluride materials.

X-ray imaging spectroscopic diagnostics on Nike

NASA Astrophysics Data System (ADS)

Aglitskiy, Y.; Karasik, M.; Serlin, V.; Weaver, J. L.; Oh, J.; Obenschain, S. P.; Ralchenko, Yu.

2017-10-01

Electron temperature and density diagnostics of the laser plasma produced within the focal spot of the NRL's Nike laser are being explored with the help of X-ray imaging spectroscopy. Spectra of He-like and H-like ions were taken by Nike focusing spectrometers in a range of lower (1.8 kev, Si XIV) and higher (6.7 kev, Fe XXV) x-ray energies. Data that were obtained with spatial resolution were translated into the temperature and density as functions of distance from the target. As an example electron density was determined from He-like satellites to Ly-alpha in Si XIV. The dielectronic satellites with intensity ratios that are sensitive to collisional transfer of population between different triplet groups of double-excited states 2l2l' in Si XIII were observed with high spatial and spectral resolution Lineouts taken at different axial distances from the planar Si target show changing spectral shapes due to the different electron densities as determined by supporting non-LTE simulations. These shapes are relatively insensitive to the plasma temperature which was measured using different spectral lines. This work was supported by the US DOE/NNSA.

STM on Gate-Tunable Graphene

NASA Astrophysics Data System (ADS)

Zhang, Yuanbo

2009-03-01

We have successfully performed atomically-resolved scanning tunneling microscopy and spectroscopy (STS) on mechanically exfoliated graphene samples having tunable back-gates. We have discovered that the tunneling spectra of graphene flakes display an unexpected gap-like feature that is pinned to the Fermi level for different gate voltages, and which coexists with another depression in density-of-states that moves with gate voltage. Extensive tests and careful analysis show that the gap-feature is due to phonon-assisted inelastic tunneling, and the depression directly marks the location of the graphene Dirac point. Using tunneling spectroscopy as a new tool, we further probe the local energetic variations of the graphene charge neutral point (Dirac point) to map out spatial electron density inhomogeneities in graphene. Such measurements are two orders of magnitude higher in resolution than previous experiments, and they can be directly correlated with nanometer scale topographic features. Based on our observation of energy-dependent periodic electronic interference patterns, our measurements also reveal the nature of impurity scattering of Dirac fermions in graphene. These results are significant for understanding the sources of electron density inhomogeneity and electron scattering in graphene, and the microscopic causes of graphene electron mobility.

Plasma characteristics of argon glow discharge produced by AC power supply operating at low frequencies

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

Kongpiboolkid, Watcharapon; Mongkolnavin, Rattachat; Plasma Technology and Nuclear Fusion Research Unit, Chulalongkorn University, Bangkok

2015-04-24

Non-thermal properties of Argon glow discharge operating with various operating pressures were measured and presented in this work. The Argon plasma is produced by a parallel conducting electrodes coupling with a high voltage AC power supply. The power supply can generate high AC voltage at various frequencies. The frequencies for the operation are in the range of a few kHz. The system is capable of generating electric field between the two metal electrodes discharge system. The characteristics of plasma produced were measured by optical emission spectroscopy (OES) technique where electron temperature (T{sub e}) and electron number density (n{sub e}) canmore » be determined by line intensity ratio method. The value of electron number density was then determined from the Saha-Eggert equation. Our results show that the electron number density of the discharge obtained is of the order of 10{sup −17} − 10{sup −18} m{sup −3} where the electron temperature is between 1.00−2.00 eV for various operating frequencies used which are in good agreement with similar results published earlier.« less

First principle study of transport properties of a graphene nano structure

NASA Astrophysics Data System (ADS)

Kumar, Naveen; Sharma, Munish; Sharma, Jyoti Dhar; Ahluwalia, P. K.

2013-06-01

The first principle quantum transport calculations have been performed for graphene using Tran SIESTA which calculates transport properties using nonequilibrium Green's function method in conjunction with density-functional theory. Transmission functions, electron density of states and current-voltage characteristic have been calculated for a graphene nano structure using graphene electrodes. Transmission function, density of states and projected density of states show a discrete band structure which varies with applied voltage. The value of current is very low for applied voltage between 0.0 V to 5.0 V and lies in the range of pico ampere. In the V-I characteristic current shows non-linear fluctuating pattern with increase in voltage.

A Wigner Monte Carlo approach to density functional theory

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

Sellier, J.M., E-mail: jeanmichel.sellier@gmail.com; Dimov, I.

2014-08-01

In order to simulate quantum N-body systems, stationary and time-dependent density functional theories rely on the capacity of calculating the single-electron wave-functions of a system from which one obtains the total electron density (Kohn–Sham systems). In this paper, we introduce the use of the Wigner Monte Carlo method in ab-initio calculations. This approach allows time-dependent simulations of chemical systems in the presence of reflective and absorbing boundary conditions. It also enables an intuitive comprehension of chemical systems in terms of the Wigner formalism based on the concept of phase-space. Finally, being based on a Monte Carlo method, it scales verymore » well on parallel machines paving the way towards the time-dependent simulation of very complex molecules. A validation is performed by studying the electron distribution of three different systems, a Lithium atom, a Boron atom and a hydrogenic molecule. For the sake of simplicity, we start from initial conditions not too far from equilibrium and show that the systems reach a stationary regime, as expected (despite no restriction is imposed in the choice of the initial conditions). We also show a good agreement with the standard density functional theory for the hydrogenic molecule. These results demonstrate that the combination of the Wigner Monte Carlo method and Kohn–Sham systems provides a reliable computational tool which could, eventually, be applied to more sophisticated problems.« less

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.

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.

OPTOELECTRONIC PROPERTIES AND THE GAP STATE DISTRIBUTION IN a-Si, Ge ALLOYS

NASA Astrophysics Data System (ADS)

Aljishi, S.; Smith, Z. E.; Wagner, S.

In this article we review optical and electronic transport data measured in amorphous silicon-germanium alloys with the goal of identifying the density of states as a function of alloy composition. The results show that while alloying a-Si:H with germanium has little effect on the valence band tail, the conduction band tail density of states is increased dramatically. Defect distributions both above and below midgap are detected and identified with the dangling bond D+/° and D°/- states. The density of deep defects below midgap increases exponentially with germanium content. Above midgap, a large concentration of defects lying between 0.3 and 0.5 eV below the conduction band edge has a strong effect on transient electron transport.

Formation of Ultrarelativistic Electron Rings from a Laser-Wakefield Accelerator.

PubMed

Pollock, B B; Tsung, F S; Albert, F; Shaw, J L; Clayton, C E; Davidson, A; Lemos, N; Marsh, K A; Pak, A; Ralph, J E; Mori, W B; Joshi, C

2015-07-31

Ultrarelativistic-energy electron ring structures have been observed from laser-wakefield acceleration experiments in the blowout regime. These electron rings had 170-280 MeV energies with 5%-25% energy spread and ∼10  pC of charge and were observed over a range of plasma densities and compositions. Three-dimensional particle-in-cell simulations show that laser intensity enhancement in the wake leads to sheath splitting and the formation of a hollow toroidal pocket in the electron density around the wake behind the first wake period. If the laser propagates over a distance greater than the ideal dephasing length, some of the dephasing electrons in the second period can become trapped within the pocket and form an ultrarelativistic electron ring that propagates in free space over a meter-scale distance upon exiting the plasma. Such a structure acts as a relativistic potential well, which has applications for accelerating positively charged particles such as positrons.

Electron and hole transport in ambipolar, thin film pentacene transistors

NASA Astrophysics Data System (ADS)

Saudari, Sangameshwar R.; Kagan, Cherie R.

2015-01-01

Solution-processed, ambipolar, thin-film pentacene field-effect transistors were employed to study both electron and hole transport simultaneously in a single, organic solid-state device. Electron and hole mobilities were extracted from the respective unipolar saturation regimes and show thermally activated behavior and gate voltage dependence. We fit the gate voltage dependent saturation mobility to a power law to extract the characteristic Meyer-Neldel (MN) energy, a measure of the width of the exponential distribution of localized states extending into the energy gap of the organic semiconductor. The MN energy is ˜78 and ˜28 meV for electrons and holes, respectively, which reflects a greater density of localized tail states for electrons than holes. This is consistent with the lower measured electron than hole mobility. For holes, the well-behaved linear regime allows for four-point probe measurement of the contact resistance independent mobility and separate characterization of the width of the localized density of states, yielding a consistent MN energy of 28 meV.

Atomistic origin of an ordered superstructure induced superconductivity in layered chalcogenides.

PubMed

Ang, R; Wang, Z C; Chen, C L; Tang, J; Liu, N; Liu, Y; Lu, W J; Sun, Y P; Mori, T; Ikuhara, Y

2015-01-27

Interplay among various collective electronic states such as charge density wave and superconductivity is of tremendous significance in low-dimensional electron systems. However, the atomistic and physical nature of the electronic structures underlying the interplay of exotic states, which is critical to clarifying its effect on remarkable properties of the electron systems, remains elusive, limiting our understanding of the superconducting mechanism. Here, we show evidence that an ordering of selenium and sulphur atoms surrounding tantalum within star-of-David clusters can boost superconductivity in a layered chalcogenide 1T-TaS2-xSex, which undergoes a superconducting transition in the nearly commensurate charge density wave phase. Advanced electron microscopy investigations reveal that such an ordered superstructure forms only in the x area, where the superconductivity manifests, and is destructible to the occurrence of the Mott metal-insulator transition. The present findings provide a novel dimension in understanding the relationship between lattice and electronic degrees of freedom.

Photoinduced electron transfer process on emission spectrum of N,N‧-bis(salicylidene)-1,2-phenylenediamine as a Mg2+ cation chemosensor: A first principle DFT and TDDFT study

NASA Astrophysics Data System (ADS)

Taherpour, Avat (Arman); Jamshidi, Morteza; Rezaei, Omid; Belverdi, Ali Rezaei

2018-06-01

The electronic and optical properties of N,N‧-bis(salicylidene)-1,2-phenylenediamine (SPDA) ligand were studied as a chemical sensor of Mg2+ cation in two solvents (water and DMSO) using the ab initio theory through Density Functional Theory (DFT) and Time Dependent Density Functional theory (TDDFT) methods. The results show that the SPDA ligand has a high ability for chemical sensing of Mg2+. The results has also represented that HOMO-LUMO energy gap decreases 0.941 eV after the complex formation between SPDA and Mg2+. In addition, obvious changes are found in the UV-Vis absorption spectrum, optical analyses SPDA ligand and [SPDA.Mg]2+ complex, which it has the capability of detecting Mg2+ via the adsorptive UV-Vis and colorimetric methods. Emission spectrum calculations and photoinduced electron transfer (PET) process in water solution shows different wavelength emission spectrum in amount of 4.6 nm. An analysis of NBO (natural bond orbital) data indicates tangible changes in the electron transfers data from the electron pairs of ligand to the conjugated system, both prior and subsequent to Mg2+addition.

Electronic and structural properties of vacancies and hydrogen adsorbates on trilayer graphene

NASA Astrophysics Data System (ADS)

Menezes, Marcos G.; Capaz, Rodrigo B.

2015-08-01

Using ab initio calculations, we study the electronic and structural properties of vacancies and hydrogen adsorbates on trilayer graphene. Those defects are found to share similar low-energy electronic features, since they both remove a pz electron from the honeycomb lattice and induce a defect level near the Fermi energy. However, a vacancy also leaves unpaired σ electrons on the lattice, which lead to important structural differences and also contribute to magnetism. We explore both ABA and ABC stackings and compare properties such as formation energies, magnetic moments, spin density and the local density of states (LDOS) of the defect levels. These properties show a strong sensitivity to the layer in which the defect is placed and smaller sensitivities to sublattice placing and stacking type. Finally, for the ABC trilayer, we also study how these states behave in the presence of an external field, which opens a tunable gap in the band structure of the non-defective system. The pz defect states show a strong hybridization with band states as the field increases, with reduction and eventually loss of magnetization, and a non-magnetic, midgap-like state is found when the defect is at the middle layer.

Electronic and Structural Properties of Vacancies and Hydrogen Adsorbates on Trilayer Graphene

NASA Astrophysics Data System (ADS)

Menezes, Marcos; Capaz, Rodrigo

2015-03-01

Using ab initio calculations, we study the electronic and structural properties of vacancies and hydrogen adsorbates on trilayer graphene. Those defects are found to share similar low-energy electronic features, since they both remove a pz electron from the honeycomb lattice and induce a defect level near the Fermi energy. However, a vacancy also leaves unpaired σ electrons on the lattice, which lead to important structural differences and also contribute to magnetism. We explore both ABA and ABC stackings and compare properties such as formation energies, magnetic moments, spin density and the local density of states (LDOS) of the defect levels. These properties show a strong sensitivity to the layer in which the defect is placed and smaller sensitivities to sublattice placing and stacking type. Finally, for the ABC trilayer, we also study how these states behave in the presence of an external electrical field, which opens a tunable gap in the band structure of the non-defective system. The pz defect states show a strong hybridization with band states as the field increases, with reduction and eventually loss of magnetization, and a non-magnetic, midgap-like state is found when the defect is at the middle layer.

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.

Electronic Structure Approach to Tunable Electronic Properties of Hybrid Organic-Inorganic Perovskites

NASA Astrophysics Data System (ADS)

Liu, Garnett; Huhn, William; Mitzi, David B.; Kanai, Yosuke; Blum, Volker

We present a study of the electronic structure of layered hybrid organic-inorganic perovskite (HOIP) materials using all-electron density-functional theory. Varying the nature of the organic and inorganic layers should enable systematically fine-tuning the carrier properties of each component. Using the HSE06 hybrid density functional including spin-orbit coupling (SOC), we validate the principle of tuning subsystem-specific parts of the electron band structures and densities of states in CH3NH3PbX3 (X=Cl, Br, I) compared to a modified organic component in layered (C6H5C2H4NH3) 2PbX4 (X=Cl, Br, I) and C20H22S4N2PbX4 (X=Cl, Br, I). We show that tunable shifts of electronic levels indeed arise by varying Cl, Br, I as the inorganic components, and CH3NH3+ , C6H5C2H4NH3+ , C20H22S4N22 + as the organic components. SOC is found to play an important role in splitting the conduction bands of the HOIP compounds investigated here. The frontier orbitals of the halide shift, increasing the gap, when Cl is substituted for Br and I.

A computational study on the electronic and field emission properties of Mg and Si doped AlN nanocones

NASA Astrophysics Data System (ADS)

Saedi, Leila; Soleymanabadi, Hamed; Panahyab, Ataollah

2018-05-01

Following an experimental work, we explored the effect of replacing an Al atom of an AlN nanocone by Si or Mg atom on its electronic and field emission properties using density functional theory calculations. We found that both Si-doping and Mg-doping increase the electrical conductivity of AlN nanocone, but their influences on the filed emission properties are significantly different. The Si-doping increases the electron concentration of AlN nanocone and results in a large electron mobility and a low work function, whereas Mg-doping leads to a high hole concentration below the conduction level and increases the work function in agreement with the experimental results. It is predicted that Si-doped AlN nanocones show excellent filed emission performance with higher emitted electron current density compared to the pristine AlN nanocone. But the Mg-doping meaningfully decreases the emitted electron current density from the surface of AlN nanocone. The Mg-doping can increase the work function about 41.9% and the Si-doping can decrease it about 6.3%. The Mg-doping and Si-doping convert the AlN nanocone to a p-type and n-type semiconductors, respectively. Our results explain in a molecular level what observed in the experiment.

A simulation study of interactions of space-shuttle generated electron beams with ambient plasma and neutral gas

NASA Technical Reports Server (NTRS)

Winglee, Robert M.

1991-01-01

The objective was to conduct large scale simulations of electron beams injected into space. The study of the active injection of electron beams from spacecraft is important, as it provides valuable insight into the plasma beam interactions and the development of current systems in the ionosphere. However, the beam injection itself is not simple, being constrained by the ability of the spacecraft to draw current from the ambient plasma. The generation of these return currents is dependent on several factors, including the density of the ambient plasma relative to the beam density, the presence of neutrals around the spacecraft, the configuration of the spacecraft, and the motion of the spacecraft through the plasma. Two dimensional (three velocity) particle simulations with collisional processes included are used to show how these different and often coupled processes can be used to enhance beam propagation from the spacecraft. To understand the radial expansion mechanism of an electron beam injected from a highly charged spacecraft, two dimensional particle-in-cell simulations were conducted for a high density electron beam injected parallel to magnetic fields from an isolated equipotential conductor into a cold background plasma. The simulations indicate that charge build-up at the beam stagnation point causes the beam to expand radially to the beam electron gyroradius.

A simulation study of interactions of Space-Shuttle generated electron beams with ambient plasma and neutral gas

NASA Technical Reports Server (NTRS)

1991-01-01

The object was to conduct large scale simulations of electron beams injected into space. The study of active injection of electron beams from spacecraft is important since it provides valuable insight into beam-plasma interactions and the development of current systems in the ionosphere. However, the beam injection itself is not simple, being constrained by the ability of the spacecraft to draw return current from the ambient plasma. The generation of these return currents is dependent on several factors, including the density of the ambient plasma relative to the beam density, the presence of neutrals around the spacecraft, the configuration of the spacecraft, and the motion of the spacecraft through the plasma. Two dimensional particle simulations with collisional processes included are used to show how these different and often coupled processes can be utilized to enhance beam propagation from the spacecraft. To understand the radical expansion of mechanism of an electron beam from a highly charged spacecraft, two dimensional particle in cell simulations were conducted for a high density electron beam injected parallel to magnetic fields from an isolated equipotential conductor into a cold background plasma. The simulations indicate that charge buildup at the beam stagnation point causes the beam to expand radially to the beam electron gyroradius.

The piezoelectric gating effect in a thin bent membrane with a two-dimensional electron gas

NASA Astrophysics Data System (ADS)

Shevyrin, Andrey A.; Pogosov, Arthur G.

2018-05-01

Thin suspended nanostructures with a two-dimensional electron gas can be used as nanoelectromechanical systems in which electron transport is piezoelectrically coupled to mechanical motion and vibrations. Apart from practical applications, these systems are interesting for studying electron transport under unusual conditions, namely, in the presence of additional mechanical degrees of freedom. In the present paper, we analyze the influence of the bending on the density of a gated two-dimensional electron gas contained in a suspended membrane using the Thomas–Fermi approach and the model of pure electrostatic screening. We show that a small bending is analogous to a small change in gate voltages. Our calculations demonstrate that the density change is most prominent near the edges of the conductive channel created by negatively biased gates. When moving away from these edges, the bending-induced density change rapidly decays. We propose several methods to increase the magnitude of the effect, with the largest benefit obtained from coverage of the conductive channel with an additional grounded gate. It is shown that, for a conductive channel under a bare surface, the largest effect can be achieved if the two-dimensional electron gas is placed near the middle of the membrane thickness, despite the bending-induced strain is zero there.

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.

The control of hot-electron preheat in shock-ignition implosions

DOE PAGES

Trela, J.; Theobald, W.; Anderson, K. S.; ...

2018-05-22

In the shock-ignition scheme for inertial confinement fusion, hot electrons resulting from laser–plasma instabilities can play a major role during the late stage of the implosion. This article presents the results of an experiment performed on OMEGA in the so-called “40 + 20 configuration.” Using a recent calibration of the time-resolved hard x-ray diagnostic, the hot electrons’ temperature and total energy were measured. One-dimensional radiation–hydrodynamic simulations have been performed that include hot electrons and are in agreement with the measured neutron-rate–averaged areal density. For an early spike launch, both experiment and simulations show the detrimental effect of hot electrons onmore » areal density and neutron yield. Lastly, for a later spike launch, this effect is minimized because of a higher compression of the target.« less

The control of hot-electron preheat in shock-ignition implosions

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

Trela, J.; Theobald, W.; Anderson, K. S.

In the shock-ignition scheme for inertial confinement fusion, hot electrons resulting from laser–plasma instabilities can play a major role during the late stage of the implosion. This article presents the results of an experiment performed on OMEGA in the so-called “40 + 20 configuration.” Using a recent calibration of the time-resolved hard x-ray diagnostic, the hot electrons’ temperature and total energy were measured. One-dimensional radiation–hydrodynamic simulations have been performed that include hot electrons and are in agreement with the measured neutron-rate–averaged areal density. For an early spike launch, both experiment and simulations show the detrimental effect of hot electrons onmore » areal density and neutron yield. For a later spike launch, this effect is minimized because of a higher compression of the target.« less

Generation of neutral and high-density electron-positron pair plasmas in the laboratory.

PubMed

Sarri, G; Poder, K; Cole, J M; Schumaker, W; Di Piazza, A; Reville, B; Dzelzainis, T; Doria, D; Gizzi, L A; Grittani, G; Kar, S; Keitel, C H; Krushelnick, K; Kuschel, S; Mangles, S P D; Najmudin, Z; Shukla, N; Silva, L O; Symes, D; Thomas, A G R; Vargas, M; Vieira, J; Zepf, M

2015-04-23

Electron-positron pair plasmas represent a unique state of matter, whereby there exists an intrinsic and complete symmetry between negatively charged (matter) and positively charged (antimatter) particles. These plasmas play a fundamental role in the dynamics of ultra-massive astrophysical objects and are believed to be associated with the emission of ultra-bright gamma-ray bursts. Despite extensive theoretical modelling, our knowledge of this state of matter is still speculative, owing to the extreme difficulty in recreating neutral matter-antimatter plasmas in the laboratory. Here we show that, by using a compact laser-driven setup, ion-free electron-positron plasmas with unique characteristics can be produced. Their charge neutrality (same amount of matter and antimatter), high-density and small divergence finally open up the possibility of studying electron-positron plasmas in controlled laboratory experiments.

The radial gradients and collisional properties of solar wind electrons

NASA Technical Reports Server (NTRS)

Ogilvie, K. W.; Scudder, J. D.

1978-01-01

The plasma electron detector on Mariner 10 is used to obtain measurements of electron density and temperature in the interplanetary medium between heliocentric distances of 0.85 and 0.45 AU. The observations show quantitatively that the core of the electron distribution function can be described as collisional at least for radial distances within 1 AU, since with a very few well-marked exceptions associated with high-speed streams, the Coulomb collisional momentum relaxation length is less than the density scale height at all times and all radial distances at which data were obtained. It is found that the Coulomb energy exchange collisions between the core and the (test) halo population are negligible. The power law exponent of the core temperature is about -0.3, whereas the halo temperature is almost independent of heliocentric distance.

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.

An inverted cylindrical sputter magnetron as metal vapor supply for electron cyclotron resonance ion sources.

PubMed

Weichsel, T; Hartung, U; Kopte, T; Zschornack, G; Kreller, M; Silze, A

2014-05-01

An inverted cylindrical sputter magnetron device has been developed. The magnetron is acting as a metal vapor supply for an electron cyclotron resonance (ECR) ion source. FEM simulation of magnetic flux density was used to ensure that there is no critical interaction between both magnetic fields of magnetron and ECR ion source. Spatially resolved double Langmuir probe and optical emission spectroscopy measurements show an increase in electron density by one order of magnitude from 1 × 10(10) cm(-3) to 1 × 10(11) cm(-3), when the magnetron plasma is exposed to the magnetic mirror field of the ECR ion source. Electron density enhancement is also indicated by magnetron plasma emission photography with a CCD camera. Furthermore, photographs visualize the formation of a localized loss-cone - area, when the magnetron is operated at magnetic mirror field conditions. The inverted cylindrical magnetron supplies a metal atom load rate of R > 1 × 10(18) atoms/s for aluminum, which meets the demand for the production of a milliampere Al(+) ion beam.

Landscape of an exact energy functional

NASA Astrophysics Data System (ADS)

Cohen, Aron J.; Mori-Sánchez, Paula

2016-04-01

One of the great challenges of electronic structure theory is the quest for the exact functional of density functional theory. Its existence is proven, but it is a complicated multivariable functional that is almost impossible to conceptualize. In this paper the asymmetric two-site Hubbard model is studied, which has a two-dimensional universe of density matrices. The exact functional becomes a simple function of two variables whose three-dimensional energy landscape can be visualized and explored. A walk on this unique landscape, tilted to an angle defined by the one-electron Hamiltonian, gives a valley whose minimum is the exact total energy. This is contrasted with the landscape of some approximate functionals, explaining their failure for electron transfer in the strongly correlated limit. We show concrete examples of pure-state density matrices that are not v representable due to the underlying nonconvex nature of the energy landscape. The exact functional is calculated for all numbers of electrons, including fractional, allowing the derivative discontinuity to be visualized and understood. The fundamental gap for all possible systems is obtained solely from the derivatives of the exact functional.

Structural, bonding, and electronic properties of the hexagonal ferroelectric and paraelectric phases of LuMnO{sub 3} compound: A density functional theory study

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

Sousa, A. M.; Coutinho, W. S.; Lima, A. F.

2015-02-21

We have investigated the structural, bonding, and electronic properties of both ferroelectric (FE) and paraelectric (PE) phases of the hexagonal LuMnO{sub 3} compound using calculations based on density functional theory. The structural properties have been determined by employing the generalized gradient approximation with Perdew-Burke-Ernzerhof and Wu-Cohen parameterization. The bonding and electronic properties have been treated by recently developed modified Becke-Johnson exchange potential, which succeeded to open a band gap for both PE and FE phases, in agreement with experimental predictions. The Bader’s topological analysis of electronic density showed that the character of the Lu–O axial bonds changes when the crystalmore » exhibits the PE → FE structural transition. This fact is in agreement with experimental findings. The covalent character of the Lu–O bond significantly increases due to orbital hybridization between the Lu 5d{sub z}{sup 2} and O 2p{sub z}-states. This bonding mechanism causes the ferroelectricity in the hexagonal LuMnO{sub 3} compound.« less

Measurements of density dependent intensity ratios of extreme ultraviolet line emission from Fe X, XI, and XII

NASA Astrophysics Data System (ADS)

Shimizu, Erina; Ali, Safdar; Tsuda, Takashi; Sakaue, Hiroyuki A.; Kato, Daiji; Murakami, Izumi; Hara, Hirohisa; Watanabe, Tetsuya; Nakamura, Nobuyuki

2017-05-01

We report high-resolution density dependent intensity ratio measurements for middle charge states of iron in the extreme ultraviolet (EUV) spectral wavelength range of 160-200 Å. The measurements were performed at the Tokyo EBIT laboratory by employing a flat-field grazing incidence spectrometer installed on a low energy compact electron beam ion trap. The intensity ratios for several line pairs stemming from Fe X, Fe XI and Fe XII were extracted from spectra collected at the electron beam energies of 340 and 400 eV by varying the beam current between 7.5 and 12 mA at each energy. In addition, the effective electron densities were obtained experimentally by imaging the electron beam profile and ion cloud size with a pinhole camera and visible spectrometer, respectively. In this paper, the experimental results are compared with previous data from the literature and with the present calculations performed using a collisional-radiative model. Our experimental results show a rather good agreement with the calculations and previous reported results.

Global Characteristics of the Correlation and Time Lag Between Solar and Ionospheric Parameters in the 27-day Period

NASA Technical Reports Server (NTRS)

Lee, Choon-Ki; Han, Shin-Chan; Dieter,Bilitza; Ki-Weon,Seo

2012-01-01

The 27-day variations of topside ionosphere are investigated using the in-situ electron density measurements from the CHAMP planar Langmuir probe and GRACE K-band ranging system. As the two satellite systems orbit at the altitudes of approx. 370 km and approx. 480 km, respectively, the satellite data sets are greatly valuable for examining the electron density variations in the vicinity of F2-peak. In a 27-day period, the electron density measurements from the satellites are in good agreements with the solar flux, except during the solar minimum period. The time delays are mostly 1-2 day and represent the hemispherical asymmetry. The globally-estimated spatial patterns of the correlation between solar flux and in-situ satellite measurements show poor correlations in the (magnetic) equatorial region, which are not found from the ground measurements of vertically-integrated electron content. We suggest that the most plausible cause for the poor correlation is the vertical movement of ionization due to atmospheric dynamic processes that is not controlled by the solar extreme ultraviolet radiation.

Investigation of the Arcjet near Field Plume Using Electrostatic Probes

NASA Technical Reports Server (NTRS)

Sankovic, John M.

1990-01-01

The near field plume of a 1 kW class arcjet thruster was investigated using electrostatic probes of various geometries. The electron number densities and temperatures were determined in a simulated hydrazine plume at axial distances between 3 cm (1.2 in.) and 15 cm (5.9 in.) and radial distances extending to 10 cm (3.9 in.) off centerline. Values of electron number densities obtained using cylindrical and spherical probes of different geometries agreed very well. The electron density on centerline followed a source flow approximation for axial distances as near as 3 cm (1.2 in.) from the nozzle exit plane. The model agreed well with previously obtained data in the far field. The effects of propellant mass flow rate and input power level were also studied. Cylindrical probes were used to obtain ion streamlines by changing the probe orientation with respect to the flow. The effects of electrical configuration on the plasma characteristics of the plume were also investigated by using a segmented anode/nozzle thruster. The results showed that the electrical configuration in the nozzle affected the distribution of electrons in the plume.

Investigation of the arcjet plume near field using electrostatic probes

NASA Technical Reports Server (NTRS)

Sankovic, John M.

1990-01-01

The near field plum of a 1 kW class arcjet thruster was investigated using electrostatic probes of various geometries. The electron number densities and temperatures were determined in a simulated hydrazine plume at axial distances between 3 cm (1.2 in) and 15 cm (5.9 in) and radial distances extending to 10 cm (3.9 in) off centerline. Values of electron number densities obtained using cylindrical and spherical probes of different geometries agreed very well. The electron density on centerline followed a source flow approximation for axial distances as near as 3 cm (1.2 in) from the nozzle exit plane. The model agreed well with previously obtained data in the far field. The effects of propellant mass flow rate and input power level were also studied. Cylindrical probes were used to obtain ion streamlines by changing the probe orientation with respect to the flow. The effects of electrical configuration on the plasma characteristics of the plume were also investigated by using a segmented anode/nozzle thruster. The results showed that the electrical configuration in the nozzle affected the distribution of electrons in the plume.

Electron Density Profiles of the Topside Ionosphere

NASA Technical Reports Server (NTRS)

Huang, Xue-Qin; Reinsch, Bodo W.; Bilitza, Dieter; Benson, Robert F.

2002-01-01

The existing uncertainties about the electron density profiles in the topside ionosphere, i.e., in the height region from h,F2 to - 2000 km, require the search for new data sources. The ISIS and Alouette topside sounder satellites from the sixties to the eighties recorded millions of ionograms but most were not analyzed in terms of electron density profiles. In recent years an effort started to digitize the analog recordings to prepare the ionograms for computerized analysis. As of November 2001 about 350000 ionograms have been digitized from the original 7-track analog tapes. These data are available in binary and CDF format from the anonymous ftp site of the National Space Science Data Center. A search site and browse capabilities on CDAWeb assist the scientific usage of these data. All information and access links can be found at http://nssdc.gsfc.nasa.gov/space/isis/isis- status.htm1. This paper describes the ISIS data restoration effort and shows how the digital ionograms are automatically processed into electron density profiles from satellite orbit altitude (1400 km for ISIS-2) down to the F peak. Because of the large volume of data an automated processing algorithm is imperative. The TOPside Ionogram Scaler with True height algorithm TOPIST software developed for this task is successfully scaling - 70% of the ionograms. An <> is available to manually scale the more difficult ionograms. The automated processing of the digitized ISIS ionograms is now underway, producing a much-needed database of topside electron density profiles for ionospheric modeling covering more than one solar cycle.

Understanding the inelastic electron-tunneling spectra of alkanedithiols on gold.

PubMed

Solomon, Gemma C; Gagliardi, Alessio; Pecchia, Alessandro; Frauenheim, Thomas; Di Carlo, Aldo; Reimers, Jeffrey R; Hush, Noel S

2006-03-07

We present results for a simulated inelastic electron-tunneling spectra (IETS) from calculations using the "gDFTB" code. The geometric and electronic structure is obtained from calculations using a local-basis density-functional scheme, and a nonequilibrium Green's function formalism is employed to deal with the transport aspects of the problem. The calculated spectrum of octanedithiol on gold(111) shows good agreement with experimental results and suggests further details in the assignment of such spectra. We show that some low-energy peaks, unassigned in the experimental spectrum, occur in a region where a number of molecular modes are predicted to be active, suggesting that these modes are the cause of the peaks rather than a matrix signal, as previously postulated. The simulations also reveal the qualitative nature of the processes dominating IETS. It is highly sensitive only to the vibrational motions that occur in the regions of the molecule where there is electron density in the low-voltage conduction channel. This result is illustrated with an examination of the predicted variation of IETS with binding site and alkane chain length.

Experiments on Electron-Plasma Vortex Motion Driven by a Background Vorticity Gradient.

NASA Astrophysics Data System (ADS)

Kabantsev, A. A.; Driscoll, C. F.

2000-10-01

The interaction of self-trapped vortices with a background vorticity gradient plays an important role in 2D hydrodynamics, including various aspects of relaxation and self-organization of 2D turbulence. In the present experiments, electron plasma columns with monotonically decreasing density profiles provide a vorticity background with (negative) shear in the rotational flow. Clumps of extra electrons are then retrograde vortices, rotating against the background shear; and regions with a deficit of electrons (holes) are prograde vortices. Theory predicts that clumps move up the background gradient, and holes move down the gradient, with velocities which depend differently on the ratio of the vortex trapping length to vortex radius, l / r_v. The present experiments show quantitative agreement with recent theory and simulations,(D.A. Schecter and D.H.E. Dubin, Phys. Rev. Lett. 83), 2191 (1999). for the accessible regime of 0.2 < l/rv < 2. The experiments also show that moving clumps leave a spiral density wake, and that instability of these wakes results in a large number of long-lived holes.

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.

A short note on the assimilation of collocated and concurrent GPS and ionosonde data into the Electron Density Assimilative Model

NASA Astrophysics Data System (ADS)

Angling, M. J.; Jackson-Booth, N. K.

2011-12-01

The Electron Density Assimilative Model (EDAM) has been developed to provide real-time characterizations of the ionosphere by assimilating diverse data sets into a background model. Techniques have been developed to assimilate virtual height ionogram traces rather than relying on true height inversions. A test assimilation has been conducted using both GPS and ionosonde data as input. Postassimilation analysis shows that foF2 residuals can be degraded when only GPS data are assimilated. It has also been demonstrated that by using both data types it is possible to have low total electron content and foF2 residuals and that this is achieved by modifying the ionospheric slab thickness.

Electronic structure, chemical bonding, and geometry of pure and Sr-doped CaCO3.

PubMed

Stashans, Arvids; Chamba, Gaston; Pinto, Henry

2008-02-01

The electronic structure, chemical bonding, geometry, and effects produced by Sr-doping in CaCO(3) have been studied on the basis of density-functional theory using the VASP simulation package and molecular-orbital theory utilizing the CLUSTERD computer code. Two calcium carbonate structures which occur naturally in anhydrous crystalline forms, calcite and aragonite, were considered in the present investigation. The obtained diagrams of density of states show similar patterns for both materials. The spatial structures are computed and analyzed in comparison to the available experimental data. The electronic properties and atomic displacements because of the trace element Sr-incorporation are discussed in a comparative manner for the two crystalline structures. (c) 2007 Wiley Periodicals, Inc.

Negative differential resistance in electron tunneling in ultrathin films near the two-dimensional limit

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

Batabyal, R.; Abdul Wasey, A. H. M.; Mahato, J. C.

We report on our observation of negative differential resistance (NDR) in electron tunneling conductance in atomic-scale ultrathin Ag films on Si(111) substrates. NDR was observed by scanning tunneling spectroscopy measurements. The tunneling conductance depends on the electronic local density of states (LDOS) of the sample. We show that the sample bias voltage, at which negative differential resistance and peak negative conductance occur, depends on the film thickness. This can be understood from the variation in the LDOS of the Ag films as a function of film thickness down to the two-dimensional limit of one atomic layer. First principles density functionalmore » theory calculations have been used to explain the results.« less

The effect of the ambient plasma conditions on the variation of charge on dust grains

NASA Astrophysics Data System (ADS)

Chakraborty, M.; Kausik, S. S.; Saikia, B. K.; Kakati, M.; Bujarbarua, S.

2003-02-01

An experimental study has been performed into the variation of charge on dust grains with change in the ambient plasma conditons. A dust beam containing submicron sized silver grains was passed through plasma. The dust grains were charged by the plasma particles as well as by primary electrons from the filament. An increase in the filament current increased both the plasma density and the number density of the primary electrons. The grain charge was found out both from the deflection of the dust grains and also from the floating potential. The experimental observations shows that the secondary emission caused by the primary electrons significantly influenced and played a prominent role in the establishment of charge on the grains.

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/.

Direct detection of albedo neutron decay electrons at the inner edge of the radiation belt and experimental determination of neutron density in near-Earth space

NASA Astrophysics Data System (ADS)

Li, X.; Selesnick, R.; Schiller, Q. A.; Zhang, K.; Zhao, H.; Baker, D. N.; Temerin, M. A.

2017-12-01

The galaxy is filled with cosmic ray particles, mostly protons with kinetic energy above hundreds of mega-electron volts (MeV). Soon after the discovery of Earth's Van Allen radiation belts almost six decades ago, it was recognized that the main source of inner belt protons, with kinetic energies of tens to hundreds of MeV, is Cosmic Ray Albedo Neutron Decay (CRAND). In this process, cosmic rays reaching the upper atmosphere from throughout the galaxy interact with neutral atoms to produce albedo neutrons which, being unstable to 𝛽 decay, are a potential source of geomagnetically trapped protons and electrons. Protons retain most of the neutrons' kinetic energy while the electrons have lower energies, mostly below 1 MeV. The viability of the electron source was, however, uncertain because measurements showed that electron intensity can vary greatly while the neutron decay rate should be almost constant. Recent measurements from the Relativistic Electron and Proton Telescope integrated little experiment (REPTile) onboard the Colorado Student Space Weather Experiment (CSSWE) CubeSat now show that CRAND is the main electron source for the radiation belt near its inner edge, and also contributes to the inner belt elsewhere. Furthermore, measurement of the CRAND electron intensity provides the first experimental determination of the neutron density in near-Earth space, 2x10-9/cm3, confirming earlier theoretical estimates.

Ultrafast imprinting of topologically protected magnetic textures via pulsed electrons

DOE PAGES

Schaffer, A. F.; Durr, H. A.; Berakdar, J.

2017-07-17

Short electron pulses are demonstrated to trigger and control magnetic excitations, even at low electron current densities. We show that the tangential magnetic field surrounding a picosecond electron pulse can imprint topologically protected magnetic textures such as skyrmions in a sample with a residual Dzyaloshinskii-Moriya spin-orbital coupling. Characteristics of the created excitations such as the topological charge can be steered via the duration and the strength of the electron pulses. Here, the study points to a possible way for a spatiotemporally controlled generation of skyrmionic excitations.

Natural occupation numbers in two-electron quantum rings.

PubMed

Tognetti, Vincent; Loos, Pierre-François

2016-02-07

Natural orbitals (NOs) are central constituents for evaluating correlation energies through efficient approximations. Here, we report the closed-form expression of the NOs of two-electron quantum rings, which are prototypical finite-extension systems and new starting points for the development of exchange-correlation functionals in density functional theory. We also show that the natural occupation numbers for these two-electron paradigms are in general non-vanishing and follow the same power law decay as atomic and molecular two-electron systems.

Natural occupation numbers in two-electron quantum rings

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

Tognetti, Vincent, E-mail: vincent.tognetti@univ-rouen.fr; Loos, Pierre-François

2016-02-07

Natural orbitals (NOs) are central constituents for evaluating correlation energies through efficient approximations. Here, we report the closed-form expression of the NOs of two-electron quantum rings, which are prototypical finite-extension systems and new starting points for the development of exchange-correlation functionals in density functional theory. We also show that the natural occupation numbers for these two-electron paradigms are in general non-vanishing and follow the same power law decay as atomic and molecular two-electron systems.

Adsorbate Diffusion on Transition Metal Nanoparticles

DTIC Science & Technology

2015-01-01

different sizes and shapes using density functional theory calculations. We show that nanoparticles bind adsorbates more strongly than the...structure theoretical methods, a quantitative study with accurate density functional theory (DFT) calculations is still missing. Here, we perform a...functional theory . The projector augmented wave (PAW) potentials29,30 were used for electron- ion interactions and the generalized gradient approximation