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 .

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

NASA Technical Reports Server (NTRS)

Friedrich, M.; Torkar, K. M.

1984-01-01

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

Response of a core coherent density oscillation on electron cyclotron resonance heating in Heliotron J plasma

NASA Astrophysics Data System (ADS)

Kobayashi, T.; Kobayashi, S.; Lu, X. X.; Kenmochi, N.; Ida, K.; Ohshima, S.; Yamamoto, S.; Kado, S.; Kokubu, D.; Nagasaki, K.; Okada, H.; Minami, T.; Otani, Y.; Mizuuchi, T.

2018-01-01

We report properties of a coherent density oscillation observed in the core region and its response to electron cyclotron resonance heating (ECH) in Heliotron J plasma. The measurement was performed using a multi-channel beam emission spectroscopy system. The density oscillation is observed in a radial region between the core and the half radius. The poloidal mode number is found to be 1 (or 2). By modulating the ECH power with 100 Hz, repetition of formation and deformation of a strong electron temperature gradient, which is likely ascribed to be an electron internal transport barrier, is realized. Amplitude and rotation frequency of the coherent density oscillation sitting at the strong electron temperature gradient location are modulated by the ECH, while the poloidal mode structure remains almost unchanged. The change in the rotation velocity in the laboratory frame is derived. Assuming that the change of the rotation velocity is given by the background E × B velocity, a possible time evolution of the radial electric field was deduced.

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

NASA Astrophysics Data System (ADS)

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

2014-06-01

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

Solar flare ionization in the mesosphere observed by coherent-scatter radar

NASA Technical Reports Server (NTRS)

Parker, J. W.; Bowhill, S. A.

1986-01-01

The coherent-scatter technique, as used with the Urbana radar, is able to measure relative changes in electron density at one altitude during the progress of a solar flare when that altitude contains a statistically steady turbulent layer. This work describes the analysis of Urbana coherent-scatter data from the times of 13 solar flares in the period from 1978 to 1983. Previous methods of measuring electron density changes in the D-region are summarized. Models of X-ray spectra, photoionization rates, and ion-recombination reaction schemes are reviewed. The coherent-scatter technique is briefly described, and a model is developed which relates changes in scattered power to changes in electron density. An analysis technique is developed using X-ray flux data from geostationary satellites and coherent scatter data from the Urbana radar which empirically distinguishes between proposed D-region ion-chemical schemes, and estimates the nonflare ion-pair production rate.

Dynamics of the Trapped Electron Phase Space Density in Relation to the Wave Activity in the Inner Magnetosphere

NASA Astrophysics Data System (ADS)

Vassiliadis, D.; Green, J.

2008-05-01

The phase space density fe of the radiation belt electron population is reconstructed based on measurements made by POLAR/HIST. The density peaks in invariant space (mu, K, L*) are shown to be responding to changes in the solar wind velocity and density, and the interplanetary magnetic field. We have associated specific types of storms with the appearance of peaks thereby producing a climatology of fe. We will report on comparing the phase space density changes during these storms to the ULF wave power in the inner magnetosphere remote- sensed by the IMAGE magnetometer array and related properties of the wave environment.

Multi-channel transport experiments at Alcator C-Mod and comparison with gyrokinetic simulations

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

White, A. E.; Howard, N. T.; Greenwald, M.

2013-05-15

Multi-channel transport experiments have been conducted in auxiliary heated (Ion Cyclotron Range of Frequencies) L-mode plasmas at Alcator C-Mod [Marmar and Alcator C-Mod Group, Fusion Sci. Technol. 51(3), 3261 (2007)]. These plasmas provide good diagnostic coverage for measurements of kinetic profiles, impurity transport, and turbulence (electron temperature and density fluctuations). In the experiments, a steady sawtoothing L-mode plasma with 1.2 MW of on-axis RF heating is established and density is scanned by 20%. Measured rotation profiles change from peaked to hollow in shape as density is increased, but electron density and impurity profiles remain peaked. Ion or electron heat fluxesmore » from the two plasmas are the same. The experimental results are compared directly to nonlinear gyrokinetic theory using synthetic diagnostics and the code GYRO [Candy and Waltz, J. Comput. Phys. 186, 545 (2003)]. We find good agreement with experimental ion heat flux, impurity particle transport, and trends in the fluctuation level ratio (T(tilde sign){sub e}/T{sub e})/(ñ{sub e}/n{sub e}), but underprediction of electron heat flux. We find that changes in momentum transport (rotation profiles changing from peaked to hollow) do not correlate with changes in particle transport, and also do not correlate with changes in linear mode dominance, e.g., Ion Temperature Gradient versus Trapped Electron Mode. The new C-Mod results suggest that the drives for momentum transport differ from drives for heat and particle transport. The experimental results are inconsistent with present quasilinear models, and the strong sensitivity of core rotation to density remains unexplained.« less

Optical ionization detector

DOEpatents

Wuest, C.R.; Lowry, M.E.

1994-03-29

An optical ionization detector wherein a beam of light is split so that one arm passes through a fiber optics and the other arm passes through a gas-filled region, and uses interferometry to detect density changes in a gas when charged particles pass through it. The gas-filled region of the detector is subjected to a high electric field and as a charged particle traverses this gas region electrons are freed from the cathode and accelerated so as to generate an electron avalanche which is collected on the anode. The gas density is effected by the electron avalanche formation and if the index or refraction is proportional to the gas density the index will change accordingly. The detector uses this index change by modulating the one arm of the split light beam passing through the gas, with respect to the other arm that is passed through the fiber optic. Upon recombining of the beams, interference fringe changes as a function of the index change indicates the passage of charged particles through the gaseous medium. 3 figures.

Optical ionization detector

DOEpatents

Wuest, Craig R.; Lowry, Mark E.

1994-01-01

An optical ionization detector wherein a beam of light is split so that one arm passes through a fiber optics and the other arm passes through a gas-filled region, and uses interferometry to detect density changes in a gas when charged particles pass through it. The gas-filled region of the detector is subjected to a high electric field and as a charged particle traverses this gas region electrons are freed from the cathode and accelerated so as to generate an electron avalanche which is collected on the anode. The gas density is effected by the electron avalanche formation and if the index or refraction is proportional to the gas density the index will change accordingly. The detector uses this index change by modulating the one arm of the split light beam passing through the gas, with respect to the other arm that is passed through the fiber optic. Upon recombining of the beams, interference fringe changes as a function of the index change indicates the passage of charged particles through the gaseous medium.

Dual descriptors within the framework of spin-polarized density functional theory.

PubMed

Chamorro, E; Pérez, P; Duque, M; De Proft, F; Geerlings, P

2008-08-14

Spin-polarized density functional theory (SP-DFT) allows both the analysis of charge-transfer (e.g., electrophilic and nucleophilic reactivity) and of spin-polarization processes (e.g., photophysical changes arising from electron transitions). In analogy with the dual descriptor introduced by Morell et al. [J. Phys. Chem. A 109, 205 (2005)], we introduce new dual descriptors intended to simultaneously give information of the molecular regions where the spin-polarization process linking states of different multiplicity will drive electron density and spin density changes. The electronic charge and spin rearrangement in the spin forbidden radiative transitions S(0)-->T(n,pi(*)) and S(0)-->T(pi,pi(*)) in formaldehyde and ethylene, respectively, have been used as benchmark examples illustrating the usefulness of the new spin-polarization dual descriptors. These quantities indicate those regions where spin-orbit coupling effects are at work in such processes. Additionally, the qualitative relationship between the topology of the spin-polarization dual descriptors and the vertical singlet triplet energy gap in simple substituted carbene series has been also discussed. It is shown that the electron density and spin density rearrangements arise in agreement with spectroscopic experimental evidence and other theoretical results on the selected target systems.

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

NASA Astrophysics Data System (ADS)

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

2016-10-01

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

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.

Pressure dependence of electron density distribution and d-p-π hybridization in titanate perovskite ferroelectrics

NASA Astrophysics Data System (ADS)

Yamanaka, Takamitsu; Nakamoto, Yuki; Ahart, Muhtar; Mao, Ho-kwang

2018-04-01

Electron density distributions of PbTi O3 , BaTi O3 , and SrTi O3 were determined by synchrotron x-ray powder diffraction up to 55 GPa at 300 K and ab initio quantum chemical molecular orbital (MO) calculations, together with a combination of maximum entropy method calculations. The intensity profiles of Bragg peaks reveal split atoms in both ferroelectric PbTi O3 and BaTi O3 , reflecting the two possible positions occupied by the Ti atom. The experimentally obtained atomic structure factor was used for the determination of the deformation in electron density and the d-p-π hybridization between dx z (and dy z) of Ti and px (and py) of O in the Ti-O bond. Ab initio MO calculations proved the change of the molecular orbital coupling and of Mulliken charges with a structure transformation. The Mulliken charge of Ti in the Ti O6 octahedron increased in the ionicity with increasing pressure in the cubic phase. The bonding nature is changed with a decrease in the hybridization of the Ti-O bond and the localization of the electron density with increasing pressure. The hybridization decreases with pressure and disappears in the cubic paraelectric phase, which has a much more localized electron density distribution.

Substituent Effects on the [N-I-N](+) Halogen Bond.

PubMed

Carlsson, Anna-Carin C; Mehmeti, Krenare; Uhrbom, Martin; Karim, Alavi; Bedin, Michele; Puttreddy, Rakesh; Kleinmaier, Roland; Neverov, Alexei A; Nekoueishahraki, Bijan; Gräfenstein, Jürgen; Rissanen, Kari; Erdélyi, Máté

2016-08-10

We have investigated the influence of electron density on the three-center [N-I-N](+) halogen bond. A series of [bis(pyridine)iodine](+) and [1,2-bis((pyridine-2-ylethynyl)benzene)iodine](+) BF4(-) complexes substituted with electron withdrawing and donating functionalities in the para-position of their pyridine nitrogen were synthesized and studied by spectroscopic and computational methods. The systematic change of electron density of the pyridine nitrogens upon alteration of the para-substituent (NO2, CF3, H, F, Me, OMe, NMe2) was confirmed by (15)N NMR and by computation of the natural atomic population and the π electron population of the nitrogen atoms. Formation of the [N-I-N](+) halogen bond resulted in >100 ppm (15)N NMR coordination shifts. Substituent effects on the (15)N NMR chemical shift are governed by the π population rather than the total electron population at the nitrogens. Isotopic perturbation of equilibrium NMR studies along with computation on the DFT level indicate that all studied systems possess static, symmetric [N-I-N](+) halogen bonds, independent of their electron density. This was further confirmed by single crystal X-ray diffraction data of 4-substituted [bis(pyridine)iodine](+) complexes. An increased electron density of the halogen bond acceptor stabilizes the [N···I···N](+) bond, whereas electron deficiency reduces the stability of the complexes, as demonstrated by UV-kinetics and computation. In contrast, the N-I bond length is virtually unaffected by changes of the electron density. The understanding of electronic effects on the [N-X-N](+) halogen bond is expected to provide a useful handle for the modulation of the reactivity of [bis(pyridine)halogen](+)-type synthetic reagents.

Substituent Effects on the [N–I–N]+ Halogen Bond

PubMed Central

2016-01-01

We have investigated the influence of electron density on the three-center [N–I–N]+ halogen bond. A series of [bis(pyridine)iodine]+ and [1,2-bis((pyridine-2-ylethynyl)benzene)iodine]+ BF4– complexes substituted with electron withdrawing and donating functionalities in the para-position of their pyridine nitrogen were synthesized and studied by spectroscopic and computational methods. The systematic change of electron density of the pyridine nitrogens upon alteration of the para-substituent (NO2, CF3, H, F, Me, OMe, NMe2) was confirmed by 15N NMR and by computation of the natural atomic population and the π electron population of the nitrogen atoms. Formation of the [N–I–N]+ halogen bond resulted in >100 ppm 15N NMR coordination shifts. Substituent effects on the 15N NMR chemical shift are governed by the π population rather than the total electron population at the nitrogens. Isotopic perturbation of equilibrium NMR studies along with computation on the DFT level indicate that all studied systems possess static, symmetric [N–I–N]+ halogen bonds, independent of their electron density. This was further confirmed by single crystal X-ray diffraction data of 4-substituted [bis(pyridine)iodine]+ complexes. An increased electron density of the halogen bond acceptor stabilizes the [N···I···N]+ bond, whereas electron deficiency reduces the stability of the complexes, as demonstrated by UV-kinetics and computation. In contrast, the N–I bond length is virtually unaffected by changes of the electron density. The understanding of electronic effects on the [N–X–N]+ halogen bond is expected to provide a useful handle for the modulation of the reactivity of [bis(pyridine)halogen]+-type synthetic reagents. PMID:27265247

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

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

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

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

Experimental investigations of driving frequency effect in low-pressure capacitively coupled oxygen discharges

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

Liu, Jia; Liu, Yong-Xin; Liu, Gang-Hu

2015-04-14

The effect of driving frequency on the electron density is investigated in low-pressure capacitively coupled oxygen plasmas by utilizing a floating hairpin probe. The power absorbed by the plasma is investigated and it is found that the power lost in the matching network can reach 50% or higher under certain conditions. The effect of driving frequency on the electron density is studied from two aspects, i.e., constant absorbed power and electrode voltage. In the former case, the electron density increases with the driving frequency increasing from 13.56 to 40.68 MHz and slightly changes depending on the gas pressures with the frequencymore » further increasing to 100 MHz. In the latter case, the electron density rapidly increases when the driving frequency increases from 13.56 to 40.68 MHz, and then decreases with the frequency further increasing to 100 MHz. The electron series resonance is observed at 40.68 MHz and can be attributed to the higher electron density. And the standing wave effect also plays an important role in increasing electron density at 100 MHz and 2.6 Pa.« less

The 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.

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

NASA Astrophysics Data System (ADS)

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

2018-02-01

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

Electronic structure and optical properties of GdNi2Mnx compounds

NASA Astrophysics Data System (ADS)

Knyazev, Yu. V.; Lukoyanov, A. V.; Kuz'min, Yu. I.; Gaviko, V. S.

2018-02-01

The electronic structure and optical properties of GdNi2Mnx compounds (x = 0, 0.4, 0.6) were investigated. Spin-polarized electronic structure calculations were performed in the approximation of local electron spin density corrected for strong electron correlations using the LSDA+U method. The changes in the magnetic moments and exchange interactions in GdNi2Mnx (x = 0, 0.4, 0.6) governing the increase in the Curie temperature with manganese concentration were determined. The optical constants of the compounds were measured by the ellipsometric method in the wide spectral range of 0.22-15 μm. The peculiarities of the evolution of the frequency dependences of optical conductivity with a change in the manganese content were revealed. Based on the calculated densities of electron states, the behavior of these dispersion curves in the region of interband absorption of light was discussed. The concentration dependences of several electronic characteristics were determined.

In situ Charge Density Imaging of Metamaterials made with Switchable Two dimensionalElectron Gas at Oxide Heterointerfaces

DTIC Science & Technology

2017-11-28

AFRL-AFOSR-JP-TR-2018-0028 In-situ Charge-Density Imaging of Metamaterials from Switchable 2D electron gas CHANG BEOM EOM UNIVERSITY OF WISCONSIN...Imaging of Metamaterials made with Switchable Two-dimensional Electron Gas at Oxide Heterointerfaces 5a.  CONTRACT NUMBER 5b.  GRANT NUMBER FA2386-16-1...using pulsed laser deposition atomic with in-situ reflection high-energy electron diffraction (RHEED). We have also demonstrated that the inline

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.

Numerical Simulations Of The Effect Of Localised Ionospheric Perturbations On Subionospheric VLF Propagation

NASA Astrophysics Data System (ADS)

Šulic, D.; Nina, A.; Sreckovic, V.

2010-07-01

Electron density and temperature changes in the D-region of the ionosphere are sensitively manifested as changes in the amplitude and phase of subionospheric Very Low Frequency (VLF) signals propagating beneath the perturbed region. Disturbances (either in electron density or temperature) in the D region cause significant scattering of VLF waves propagating in the earth-ionosphere waveguide, leading to measurable changes in the amplitude and phase of the VLF waves. We analyze Lightning-induced electron precipitation (LEP) events during period 2008 - 2009 at Belgrade station on subionospheric VLF signals from four transmitters (DHO/23.4 kHz, Germany; GQD/22.1 kHz, UK; NAA/24.0 kHz USA and ICV/20.9 kHz Italy).

Proportionality between Doppler noise and integrated signal path electron density validated by differenced S-X range

NASA Technical Reports Server (NTRS)

Berman, A. L.

1977-01-01

Observations of Viking differenced S-band/X-band (S-X) range are shown to correlate strongly with Viking Doppler noise. A ratio of proportionality between downlink S-band plasma-induced range error and two-way Doppler noise is calculated. A new parameter (similar to the parameter epsilon which defines the ratio of local electron density fluctuations to mean electron density) is defined as a function of observed data sample interval (Tau) where the time-scale of the observations is 15 Tau. This parameter is interpreted to yield the ratio of net observed phase (or electron density) fluctuations to integrated electron density (in RMS meters/meter). Using this parameter and the thin phase-changing screen approximation, a value for the scale size L is calculated. To be consistent with Doppler noise observations, it is seen necessary for L to be proportional to closest approach distance a, and a strong function of the observed data sample interval, and hence the time-scale of the observations.

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.

Fast and precise processing of material by means of an intensive electron beam

NASA Astrophysics Data System (ADS)

Beisswenger, S.

1984-07-01

For engraving a picture carrying screen of cells into the copper-surface of gravure cylinders, an electron beam system was developed. Numerical computations of the power density in the image planes of the electron beam determined the design of the electron optical assembly. A highly stable electron beam of high power density is generated by a ribbon-like cathode. A system of magnetic lenses is used for fast control of the engraving processes and for dynamic changing of the electron optical demagnification. The electron beam engraving system is capable of engraving up to 150,000 gravure cells per sec.

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.

Use of micro-photoluminescence as a contactless measure of the 2D electron density in a GaAs quantum well

NASA Astrophysics Data System (ADS)

Kamburov, D.; Baldwin, K. W.; West, K. W.; Lyon, S.; Pfeiffer, L. N.; Pinczuk, A.

2017-06-01

We compare micro-photoluminescence (μPL) as a measure of the electron density in a clean, two-dimensional (2D) system confined in a GaAs quantum well (QW) to the standard magneto-transport technique. Our study explores the PL shape evolution across a number of molecular beam epitaxy-grown samples with different QW widths and 2D electron densities and notes its correspondence with the density obtained in magneto-transport measurements on these samples. We also measure the 2D density in a top-gated quantum well sample using both PL and transport and find that the two techniques agree to within a few percent over a wide range of gate voltages. We find that the PL measurements are sensitive to gate-induced 2D density changes on the order of 109 electrons/cm2. The spatial resolution of the PL density measurement in our experiments is 40 μm, which is already substantially better than the millimeter-scale resolution now possible in spatial density mapping using magneto-transport. Our results establish that μPL can be used as a reliable high spatial resolution technique for future contactless measurements of density variations in a 2D electron system.

Runaway electron generation as possible trigger for enhancement of magnetohydrodynamic plasma activity and fast changes in runaway beam behavior

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

Pankratov, I. M., E-mail: pankratov@kipt.kharkov.ua, E-mail: rjzhou@ipp.ac.cn; Zhou, R. J., E-mail: pankratov@kipt.kharkov.ua, E-mail: rjzhou@ipp.ac.cn; Hu, L. Q.

2015-07-15

Peculiar phenomena were observed during experiments with runaway electrons: rapid changes in the synchrotron spot and its intensity that coincided with stepwise increases in the electron cyclotron emission (ECE) signal (cyclotron radiation of suprathermal electrons). These phenomena were initially observed in TEXTOR (Tokamak Experiment for Technology Oriented Research), where these events only occurred in the current decay phase or in discharges with thin stable runaway beams at a q = 1 drift surface. These rapid changes in the synchrotron spot were interpreted by the TEXTOR team as a fast pitch angle scattering event. Recently, similar rapid changes in the synchrotron spot andmore » its intensity that coincided with stepwise increases in the non-thermal ECE signal were observed in the EAST (Experimental Advanced Superconducting Tokamak) runaway discharge. Runaway electrons were located around the q = 2 rational magnetic surface (ring-like runaway electron beam). During the EAST runaway discharge, stepwise ECE signal increases coincided with enhanced magnetohydrodynamic (MHD) activity. This behavior was peculiar to this shot. In this paper, we show that these non-thermal ECE step-like jumps were related to the abrupt growth of suprathermal electrons induced by bursting electric fields at reconnection events during this MHD plasma activity. Enhancement of the secondary runaway electron generation also occurred simultaneously. Local changes in the current-density gradient appeared because of local enhancement of the runaway electron generation process. These current-density gradient changes are considered to be a possible trigger for enhancement of the MHD plasma activity and the rapid changes in runaway beam behavior.« less

Runaway electron generation as possible trigger for enhancement of magnetohydrodynamic plasma activity and fast changes in runaway beam behavior

NASA Astrophysics Data System (ADS)

Pankratov, I. M.; Zhou, R. J.; Hu, L. Q.

2015-07-01

Peculiar phenomena were observed during experiments with runaway electrons: rapid changes in the synchrotron spot and its intensity that coincided with stepwise increases in the electron cyclotron emission (ECE) signal (cyclotron radiation of suprathermal electrons). These phenomena were initially observed in TEXTOR (Tokamak Experiment for Technology Oriented Research), where these events only occurred in the current decay phase or in discharges with thin stable runaway beams at a q = 1 drift surface. These rapid changes in the synchrotron spot were interpreted by the TEXTOR team as a fast pitch angle scattering event. Recently, similar rapid changes in the synchrotron spot and its intensity that coincided with stepwise increases in the non-thermal ECE signal were observed in the EAST (Experimental Advanced Superconducting Tokamak) runaway discharge. Runaway electrons were located around the q = 2 rational magnetic surface (ring-like runaway electron beam). During the EAST runaway discharge, stepwise ECE signal increases coincided with enhanced magnetohydrodynamic (MHD) activity. This behavior was peculiar to this shot. In this paper, we show that these non-thermal ECE step-like jumps were related to the abrupt growth of suprathermal electrons induced by bursting electric fields at reconnection events during this MHD plasma activity. Enhancement of the secondary runaway electron generation also occurred simultaneously. Local changes in the current-density gradient appeared because of local enhancement of the runaway electron generation process. These current-density gradient changes are considered to be a possible trigger for enhancement of the MHD plasma activity and the rapid changes in runaway beam behavior.

Active Space Dependence in Multiconfiguration Pair-Density Functional Theory.

PubMed

Sharma, Prachi; Truhlar, Donald G; Gagliardi, Laura

2018-02-13

In multiconfiguration pair-density functional theory (MC-PDFT), multiconfiguration self-consistent-field calculations and on-top density functionals are combined to describe both static and dynamic correlation. Here, we investigate how the MC-PDFT total energy and its components depend on the active space choice in the case of the H 2 and N 2 molecules. The active space dependence of the on-top pair density, the total density, the ratio of on-top pair density to half the square of the electron density, and the satisfaction of the virial theorem are also explored. We find that the density and on-top pair density do not change significantly with changes in the active space. However, the on-top ratio does change significantly with respect to active space change, and this affects the on-top energy. This study provides a foundation for designing on-top density functionals and automatizing the active space choice in MC-PDFT.

Single-molecule interfacial electron transfer dynamics in solar energy conversion

NASA Astrophysics Data System (ADS)

Dhital, Bharat

This dissertation work investigated the parameters affecting the interfacial electron transfer (ET) dynamics in dye-semiconductor nanoparticles (NPs) system by using single-molecule fluorescence spectroscopy and imaging combined with electrochemistry. The influence of the molecule-substrate electronic coupling, the molecular structure, binding geometry on the surface and the molecule-attachment surface chemistry on interfacial charge transfer processes was studied on zinc porphyrin-TiO2 NP systems. The fluorescence blinking measurement on TiO2 NP demonstrated that electronic coupling regulates dynamics of charge transfer processes at the interface depending on the conformation of molecule on the surface. Moreover, semiconductor surface charge induced electronic coupling of molecule which is electrostatically adsorbed on the semiconductor surface also predominantly alters the ET dynamics. Furthermore, interfacial electric field and electron accepting state density dependent ET dynamics has been dissected in zinc porphyrin-TiO2 NP system by observing the single-molecule fluorescence blinking dynamics and fluorescence lifetime with and without applied bias. The significant difference in fluorescence fluctuation and lifetime suggested the modulation of charge transfer dynamics at the interface with external electric field perturbation. Quasi-continuous distribution of fluorescence intensity with applied negative potential was attributed to the faster charge recombination due to reduced density of electron accepting states. The driving force and electron accepting state density ET dependent dynamics has also been probed in zinc porphyrin-TiO2 NP and zinc porphyrin-indium tin oxide (ITO) systems. Study of a molecule adsorbed on two different semiconductors (ITO and TiO2), with large difference in electron densities and distinct driving forces, allows us to observe the changes in rates of back electron transfer process reflected by the suppressed fluorescence blinking of molecule on ITO surface. Finally, the electric field effect on the interface properties has been probed by using surface-enhanced Raman spectroscopy and supported by density functional theory calculations in alizarin-TiO2 system. The perturbation, created by the external potential, has been observed to cause a shift and/or splitting interfacial bond vibrational mode, typical indicator of the coupling energy changes between alizarin and TiO2. Such splitting provides evidence for electric field-dependent electronic coupling changes that have a significant impact on the interfacial electron transfer dynamics.

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

Possible origin of photoconductivity in La0.7Ca0.3MnO3

NASA Astrophysics Data System (ADS)

Sagdeo, P. R.; Choudhary, R. J.; Phase, D. M.

2010-01-01

The effect of photon energy on the density of states near Fermi level of pulsed laser deposited La0.7Ca0.3MnO3 thin film has been studied to investigate the possible origin of change in the conductivity of these manganites upon photon exposure. For this purpose the photoelectron spectroscopy measurements were carried out using CSR beamline (BL-2) on Indus-1 synchrotron radiation source. The valance band spectra were measured at room temperature with photon energy ranging from 40 to 60 eV. We could see huge change in the density of states near Fermi level and this change is observed to be highest at 56 eV which is due to the resonance between Mn 3p to Mn 3d level. Our results suggest that the probability of electron transfer from deep Mn 3p level to Mn 3d-eg level is higher than that of Mn 3d-t2g level. It appears that this transfer of electron from deep Mn level to Mn 3d-eg level not only modifies the density of state near Fermi level but also changes the mobility of electrons by modifying the electron lattice coupling due to presence of Mn+3 Jahn-Teller ion.

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.

Ab initio studies of ultrafast x-ray scattering of the photodissociation of iodine

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

Debnarova, Andrea; Techert, Simone; Schmatz, Stefan

2010-09-28

We computationally examine various aspects of the reaction dynamics of the photodissociation and recombination of molecular iodine. We use our recently proposed formalism to calculate time-dependent x-ray scattering signal changes from first principles. Different aspects of the dynamics of this prototypical reaction are studied, such as coherent and noncoherent processes, features of structural relaxation that are periodic in time versus nonperiodic dissociative processes, as well as small electron density changes caused by electronic excitation, all with respect to x-ray scattering. We can demonstrate that wide-angle x-ray scattering offers a possibility to study the changes in electron densities in nonperiodic systems,more » which render it a suitable technique for the investigation of chemical reactions from a structural dynamics point of view.« less

Nanoscale measurement of Nernst effect in two-dimensional charge density wave material 1T-TaS 2

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

Wu, Stephen M.; Luican-Mayer, Adina; Bhattacharya, Anand

Advances in nanoscale material characterization on two-dimensional van der Waals layered materials primarily involve their optical and electronic properties. The thermal properties of these materials are harder to access due to the difficulty of thermal measurements at the nanoscale. In this work, we create a nanoscale magnetothermal device platform to access the basic out-of-plane magnetothermal transport properties of ultrathin van der Waals materials. Specifically, the Nernst effect in the charge density wave transition metal dichalcogenide 1T-TaS 2 is examined on nano-thin flakes in a patterned device structure. It is revealed that near the commensurate charge density wave (CCDW) to nearlymore » commensurate charge density wave (NCCDW) phase transition, the polarity of the Nernst effect changes. Since the Nernst effect is especially sensitive to changes in the Fermi surface, this suggests that large changes are occurring in the out-of-plane electronic structure of 1T-TaS 2, which are otherwise unresolved in just in-plane electronic transport measurements. This may signal a coherent evolution of out-of-plane stacking in the CCDW! NCCDW transition.« less

Ionosphere variability during the 2009 SSW: Influence of the lunar semidiurnal tide and mechanisms producing electron density variability

NASA Astrophysics Data System (ADS)

Pedatella, N. M.; Liu, H.-L.; Sassi, F.; Lei, J.; Chau, J. L.; Zhang, X.

2014-05-01

To investigate ionosphere variability during the 2009 sudden stratosphere warming (SSW), we present simulation results that combine the Whole Atmosphere Community Climate Model Extended version and the thermosphere-ionosphere-mesosphere electrodynamics general circulation model (TIME-GCM). The simulations reveal notable enhancements in both the migrating semidiurnal solar (SW2) and lunar (M2) tides during the SSW. The SW2 and M2 amplitudes reach ˜50 m s-1 and ˜40 m s-1, respectively, in zonal wind at E region altitudes. The dramatic increase in the M2 at these altitudes influences the dynamo generation of electric fields, and the importance of the M2 on the ionosphere variability during the 2009 SSW is demonstrated by comparing simulations with and without the M2. TIME-GCM simulations that incorporate the M2 are found to be in good agreement with Jicamarca Incoherent Scatter Radar vertical plasma drifts and Constellation Observing System for Meteorology, Ionosphere, and Climate (COSMIC) observations of the maximum F region electron density. The agreement with observations is worse if the M2 is not included in the simulation, demonstrating that the lunar tide is an important contributor to the ionosphere variability during the 2009 SSW. We additionally investigate sources of the F region electron density variability during the SSW. The primary driver of the electron density variability is changes in electric fields. Changes in meridional neutral winds and thermosphere composition are found to also contribute to the electron density variability during the 2009 SSW. The electron density variability for the 2009 SSW is therefore not solely due to variability in electric fields as previously thought.

Conceptual DFT analysis of the fragility spectra of atoms along the minimum energy reaction coordinate.

PubMed

Ordon, Piotr; Komorowski, Ludwik; Jedrzejewski, Mateusz

2017-10-07

Theoretical justification has been provided to the method for monitoring the sequence of chemical bonds' rearrangement along a reaction path, by tracing the evolution of the diagonal elements of the Hessian matrix. Relations between the divergences of Hellman-Feynman forces and the energy and electron density derivatives have been demonstrated. By the proof presented on the grounds of the conceptual density functional theory formalism, the spectral amplitude observed on the atomic fragility spectra [L. Komorowski et al., Phys. Chem. Chem. Phys. 18, 32658 (2016)] reflects selectively the electron density modifications in bonds of an atom. In fact the spectral peaks for an atom reveal changes of the electron density occurring with bonds creation, breaking, or varying with the reaction progress.

Conceptual DFT analysis of the fragility spectra of atoms along the minimum energy reaction coordinate

NASA Astrophysics Data System (ADS)

Ordon, Piotr; Komorowski, Ludwik; Jedrzejewski, Mateusz

2017-10-01

Theoretical justification has been provided to the method for monitoring the sequence of chemical bonds' rearrangement along a reaction path, by tracing the evolution of the diagonal elements of the Hessian matrix. Relations between the divergences of Hellman-Feynman forces and the energy and electron density derivatives have been demonstrated. By the proof presented on the grounds of the conceptual density functional theory formalism, the spectral amplitude observed on the atomic fragility spectra [L. Komorowski et al., Phys. Chem. Chem. Phys. 18, 32658 (2016)] reflects selectively the electron density modifications in bonds of an atom. In fact the spectral peaks for an atom reveal changes of the electron density occurring with bonds creation, breaking, or varying with the reaction progress.

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.

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

NASA Astrophysics Data System (ADS)

Cremer, Dieter

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

Sensitivity of the 6300 A twilight airglow to neutral composition

NASA Technical Reports Server (NTRS)

Melendez-Alvira, D. J.; Torr, D. G.; Richards, P. G.; Swift, W. R.; Torr, M. R.; Baldridge, T.; Rassoul, H.

1995-01-01

The field line interhemispheric plasma (FLIP) model is used to study the 6300 A line intensity measured during three morning twilights from the McDonald Observatory in Texas. The Imaging Spectrometric Observatory (ISO) measured the 6300 A intensity during the winter of 1987 and the spring and summer of 1988. The FLIP model reproduces the measured intensity and its variation through the twilight well on each day using neutral densities from the MSIS-86 empirical model. This is in spite of the fact that different component sources dominate the integrated volume emission rate on each of the days analyzed. The sensitivity of the intensity to neutral composition is computed by varying the N2, O2, and O densities in the FLIP model and comparing to the intensity computed with the unmodified MSIS-86 densities. The ion densities change self-consistently. Thus the change in neutral composition also changes the electron density. The F2 peak height is unchanged in the model runs for a given day. The intensity changes near 100 deg SZA are comparable to within 10% when either (O2), (N2), or (O) is changed, regardless of which component source is dominant. There is strong sensitivity to changes in (N2) when dissociative recombination is dominant, virtually no change in the nighttime (SZA greater than or equal to 108 deg) intensity with (O2) doubled, and sensitivity of over 50% to doubling or halving (O) at night. When excitation by conjugate photoelectrons is the dominant nighttime component source, the relative intensity change with (O) doubled or halved is very small. This study shows the strong need for simultaneous measurements of electron density and of emissions proportional to photoelectron fluxes if the 6300 A twilight airglow is to be used to retrieve neutral densities.

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.

Density functional theory of electron transfer beyond the Born-Oppenheimer approximation: Case study of LiF

NASA Astrophysics Data System (ADS)

Li, Chen; Requist, Ryan; Gross, E. K. U.

2018-02-01

We perform model calculations for a stretched LiF molecule, demonstrating that nonadiabatic charge transfer effects can be accurately and seamlessly described within a density functional framework. In alkali halides like LiF, there is an abrupt change in the ground state electronic distribution due to an electron transfer at a critical bond length R = Rc, where an avoided crossing of the lowest adiabatic potential energy surfaces calls the validity of the Born-Oppenheimer approximation into doubt. Modeling the R-dependent electronic structure of LiF within a two-site Hubbard model, we find that nonadiabatic electron-nuclear coupling produces a sizable elongation of the critical Rc by 0.5 bohr. This effect is very accurately captured by a simple and rigorously derived correction, with an M-1 prefactor, to the exchange-correlation potential in density functional theory, M = reduced nuclear mass. Since this nonadiabatic term depends on gradients of the nuclear wave function and conditional electronic density, ∇Rχ(R) and ∇Rn(r, R), it couples the Kohn-Sham equations at neighboring R points. Motivated by an observed localization of nonadiabatic effects in nuclear configuration space, we propose a local conditional density approximation—an approximation that reduces the search for nonadiabatic density functionals to the search for a single function y(n).

Talbot-Lau x-ray deflectometry phase-retrieval methods for electron density diagnostics in high-energy density experiments.

PubMed

Valdivia, Maria Pia; Stutman, Dan; Stoeckl, Christian; Mileham, Chad; Begishev, Ildar A; Bromage, Jake; Regan, Sean P

2018-01-10

Talbot-Lau x-ray interferometry uses incoherent x-ray sources to measure refraction index changes in matter. These measurements can provide accurate electron density mapping through phase retrieval. An adaptation of the interferometer has been developed in order to meet the specific requirements of high-energy density experiments. This adaptation is known as a moiré deflectometer, which allows for single-shot capabilities in the form of interferometric fringe patterns. The moiré x-ray deflectometry technique requires a set of object and reference images in order to provide electron density maps, which can be costly in the high-energy density environment. In particular, synthetic reference phase images obtained ex situ through a phase-scan procedure, can provide a feasible solution. To test this procedure, an object phase map was retrieved from a single-shot moiré image obtained from a plasma-produced x-ray source. A reference phase map was then obtained from phase-stepping measurements using a continuous x-ray tube source in a small laboratory setting. The two phase maps were used to retrieve an electron density map. A comparison of the moiré and phase-stepping phase-retrieval methods was performed to evaluate single-exposure plasma electron density mapping for high-energy density and other transient plasma experiments. It was found that a combination of phase-retrieval methods can deliver accurate refraction angle mapping. Once x-ray backlighter quality is optimized, the ex situ method is expected to deliver electron density mapping with improved resolution. The steps necessary for improved diagnostic performance are discussed.

Electron density measurement of non-equilibrium atmospheric pressure plasma using dispersion interferometer

NASA Astrophysics Data System (ADS)

Yoshimura, Shinji; Kasahara, Hiroshi; Akiyama, Tsuyoshi

2017-10-01

Medical applications of non-equilibrium atmospheric plasmas have recently been attracting a great deal of attention, where many types of plasma sources have been developed to meet the purposes. For example, plasma-activated medium (PAM), which is now being studied for cancer treatment, has been produced by irradiating non-equilibrium atmospheric pressure plasma with ultrahigh electron density to a culture medium. Meanwhile, in order to measure electron density in magnetic confinement plasmas, a CO2 laser dispersion interferometer has been developed and installed on the Large Helical Device (LHD) at the National Institute for Fusion Science, Japan. The dispersion interferometer has advantages that the measurement is insensitive to mechanical vibrations and changes in neutral gas density. Taking advantage of these properties, we applied the dispersion interferometer to electron density diagnostics of atmospheric pressure plasmas produced by the NU-Global HUMAP-WSAP-50 device, which is used for producing PAM. This study was supported by the Grant of Joint Research by the National Institutes of Natural Sciences (NINS).

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.

Optical diagnostics with radiation trapping effect in low density and low temperature helium plasma

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

Lee, Wonwook, E-mail: wwlee@kaeri.re.kr; Kwon, Duck-Hee; Park, Kyungdeuk

2016-06-15

Low density (n{sub e} < 10{sup 11 }cm{sup −3}) and low temperature (T{sub e} < 10 eV) helium plasma was generated by hot filament discharge. Electron temperature and density of neutral helium plasma were measured by Langmuir probe and were determined by line intensity ratio method using optical emission spectroscopy with population modelings. Simple corona model and collisional-radiative (CR) model without consideration for radiation trapping effect are applied. In addition, CR model taking into account the radiation trapping effect (RTE) is adopted. The change of single line intensity ratio as a function of electron temperature and density were investigated when the RTE is included and excluded.more » The changes of multi line intensity ratios as a function of electron temperature were scanned for various radiative-excitation rate coefficients from the ground state and the helium gas pressures related with the RTE. Our CR modeling with RTE results in fairly better agreement of the spectroscopic diagnostics for the plasma temperature or density with the Langmuir probe measurements for various helium gas pressures than corona modeling and CR modeling without RTE.« less

Evolution of Field-Aligned Electron and Ion Densities From Whistler Mode Radio Soundings During Quiet to Moderately Active Period and Comparisons With SAMI2 Simulations

NASA Astrophysics Data System (ADS)

Reddy, A.; Sonwalkar, V. S.; Huba, J. D.

2018-02-01

Knowledge of field-aligned electron and ion distributions is necessary for understanding the physical processes causing variations in field-aligned electron and ion densities. Using whistler mode sounding by Radio Plasma Imager/Imager for Magnetopause-to-Aurora Global Exploration (RPI/IMAGE), we determined the evolution of dayside electron and ion densities along L ˜ 2 and L ˜ 3 (90-4,000 km) during a 7 day (21-27 November 2005) geomagnetically quiet to moderately active period. Over this period the O+/H+ transition height was ˜880 ± 60 km and ˜1000 ± 100 km, respectively, at L ˜ 2 and L ˜ 3. The electron density varied in a complex manner; it was different at L ˜ 2 and L ˜ 3 and below and above the O+/H+ transition height. The measured electron and ion densities are consistent with those from Challenging Minisatellite Payload (CHAMP) and Defense Meteorological Satellite Program (DMSP) and other past measurements, but they deviated from bottomside sounding and International Reference Ionosphere (IRI) 2012 empirical model results. Using SAMI2 (Naval Research Laboratory (NRL) ionosphere model) with reasonably adjusted values of inputs (neutral densities, winds, electric fields, and photoelectron heating), we simulated the evolution of O+/H+ transition height and field-aligned electron and ion densities so that a fair agreement was obtained between the simulation results and observations. Simulation studies indicated that reduced neutral densities (H and/or O) with time limited O+-H charge exchange process. This reduction in neutral densities combined with changes in neutral winds and plasma temperature led to the observed variations in the electron and ion densities. The observation/simulation method presented here can be extended to investigate the role of neutral densities and composition, disturbed winds, and prompt penetration electric fields in the storm time ionosphere/plasmasphere dynamics.

Characterization of 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.

Glow discharge detector

DOEpatents

Koo, Jackson C.; Yu, Conrad M.

2002-01-01

A highly sensitive electronic ion cell for the measurement of trace elements in He carrier gas which involves glow discharge. A constant wave (CW) glow discharge detector which is controlled through a biased resistor, can detect the change of electron density caused by impurities in the He carrier gas by many orders of magnitude larger than that caused by direct ionization or electron capture. The glow discharge detector utilizes a floating pseudo-electrode to form a probe in or near the plasma. By using this probe, the large variation of electron density due to trace amounts of impurities can be directly measured.

Time resolved interferometric study of the plasma plume induced shock wave in confined geometry: Two-dimensional mapping of the ambient and plasma density

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

Choudhury, Kaushik; Singh, R. K.; Kumar, Ajai, E-mail: ajai@ipr.res.in

2016-04-15

An experimental investigation of the laser produced plasma induced shock wave in the presence of confining walls placed along the axial as well as the lateral direction has been performed. A time resolved Mach Zehnder interferometer is set up to track the primary as well as the reflected shock waves and its effect on the evolving plasma plume has been studied. An attempt has been made to discriminate the electronic and medium density contributions towards the changes in the refractive index of the medium. Two dimensional spatial distributions for both ambient medium density and plasma density (electron density) have beenmore » obtained by employing customised inversion technique and algorithm on the recorded interferograms. The observed density pattern of the surrounding medium in the presence of confining walls is correlated with the reflected shock wave propagation in the medium. Further, the shock wave plasma interaction and the subsequent changes in the shape and density of the plasma plume in confined geometry are briefly described.« less

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.

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

[Performance of Electricity Generation and Feasibility of Discontinuous Power Supply of MFC by Using Pretreated Excess Sludge as Fuel].

PubMed

Zhao, Yan-hui; Zhao, Yang-guo; Guo, Liang

2016-03-15

The feasibility of treating pretreated excess sludge and capacity of supplying continuous power of microbial fuel cells (MFCs) were investigated. Two-chamber microbial fuel cells were started up and operated by using thermal pretreated excess sludge as the substrate. Potential fluctuations were achieved by changing the cathode electron acceptor. During the changes of electron acceptor, the operational stability of MFCs was assessed. The results indicated that the MFCs started successfully with oxygen as the cathode electron acceptor and reached 0.24 V after 148 hours. When the cathode electron acceptor was replaced by potassium ferricyanide, MFCs could obtain the maximum output voltage and maximum power density of 0.66 V and 4.21 W · m⁻³, respectively. When the cathode electron acceptor was changed from oxygen to potassium ferricyanide or the MFCs were closed circuit, the output power of MFCs recovered rapidly. In addition, changes of electron acceptor showed no effect on the removal of COD and ammonia nitrogen. Their removal efficiencies approached to 70% and 80%, respectively. This study concluded that MFC could treat the pretreated excess sludge and produce electricity simultaneously with a high power density. The MFC could also achieve discontinuous electricity supply during operation.

The Effects of Thunderstorm Static and Quasi-Static Electric Fields on the Lower Ionosphere

NASA Astrophysics Data System (ADS)

Salem, Mohammad Ahmad

Thunderstorms and their lightning discharges are of great interest to many areas of geophysics and atmospheric electricity. A thunderstorm is an electric generator; it can produce both electrostatic and quasi-electrostatic fields in the overhead atmospheric D region. The D region is the lower part of the ionosphere that extends from about 40-90 km altitude where the electrons and ions are sufficient enough to affect the propagation of radio waves. In contrast to the electrostatic field, the quasi-electrostatic fields can be much stronger in magnitude, but shorter in duration, and can trigger halos. A halo is one type of the transient luminous events (TLEs) and typically appears within 1-2 ms after an intense cloud to ground lightning discharge. It looks like a relatively homogeneous glow in the shape of a pancake that is centered around 75-80 km altitude with a horizontal extent of tens of kilometers and vertical thickness of several kilometers. The goals of this dissertation research are to investigate the electrical effects of thunderstorm electrostatic and quasi-electrostatic fields on the nighttime lower ionosphere, and their covert relation to the formation of atmospheric halos. This work entails numerical and theoretical modeling analyses, and comparison of current theory and simulation results with the actual observations. For the first part of this study we have demonstrated that, under steady state conditions, electrostatic fields of <0.4Ek values (not strong enough to produce TLEs) can be established in the lower ionosphere due to underlying thunderstorms. We utilized the simplified nighttime ion chemistry model described in the work of Liu [2012] to investigate how these fields affect the lower ionosphere ion density profile. The three-body electron attachment, through which electrons can be converted to negative ions, is the only process whose rate constant depends on the field values within the above-mentioned limit. As a result of the variation of the rate constant with the electric field, the nighttime steady state electron density profile can be reduced by ˜40% or enhanced by a factor of ˜6. We have improved our model in order to self-consistently calculate the steady state conductivity of the lower ionosphere above a thunderstorm. The new model takes into account the heating effects of thunderstorm electrostatic fields on the free electrons. The modeling results indicate that under steady state condition, although the electron density is generally increased, the nighttime lower ionospheric conductivity can be reduced by up to 1-2 orders of magnitude because electron mobility is significantly reduced due to the electron heating effect. Because of this reduction, it is found that for a typical ionospheric density profile, the resulting changes in the reflection heights of ELF and VLF waves are 5 and 2 km, respectively. In the second part of this dissertation, a one-dimensional plasma discharge fluid model is developed to study the response of the nighttime lower ionosphere to the quasi-electrostatic field produced by cloud-to-ground lightning flashes. When the quasi-electrostatic field reaches and exceeds about E k, a halo can be triggered in the lower ionosphere. The modeling results indicate that the ionospheric perturbation is determined by the ambient ionospheric density profile, the charge. moment change, and charge transfer time. Tenuous ambient profiles result in larger changes in the ionospheric electron density. Cloud-to-ground lightning discharges, with larger charge moment changes and shorter charge transfer times, result in a larger change in the ionospheric electron density. In particular, the enhancement in the lower ionospheric electron density due to impulsive negative cloud-to-ground lightning flashes has been investigated. It is found that the enhancement can reach up to about 3 orders of magnitude above ˜70 km altitude in a few seconds. Below ˜75 km altitude, this enhancement recovers in a few seconds due to the fast electron attachment process. The recovery time of the electron enhancement above ˜75 km altitude is controlled by a slower recombination process; it depends on the ambient density profile and can last for tens of minutes to hours. Finally, the modeling results of the lower ionosphere recovery time are analyzed to investigate the role of halos in producing early VLF events with long recovery time. It is found that these events can be explained when sufficient ionization is produced around ˜80 km altitude. Such ionization can be produced by the impact of impulsive negative cloud-to-ground lightning flashes with a relatively large charge moment change on a tenuous ionospheric density profile.

The influence of gas pressure on E↔H mode transition in argon inductively coupled plasmas

NASA Astrophysics Data System (ADS)

Zhang, Xiao; Zhang, Zhong-kai; Cao, Jin-xiang; Liu, Yu; Yu, Peng-cheng

2018-03-01

Considering the gas pressure and radio frequency power change, the mode transition of E↔H were investigated in inductively coupled plasmas. It can be found that the transition power has almost the same trend decreasing with gas pressure, whether it is in H mode or E mode. However, the transition density increases slowly with gas pressure from E to H mode. The transition points of E to H mode can be understood by the propagation of electromagnetic wave in the plasma, while the H to E should be illustrated by the electric field strength. Moreover, the electron density, increasing with the pressure and power, can be attributed to the multiple ionization, which changes the energy loss per electron-ion pair created. In addition, the optical emission characteristics in E and H mode is also shown. The line ratio of I750.4 and I811.5, taken as a proxy of the density of metastable state atoms, was used to illustrate the hysteresis. The 750.4 nm line intensity, which has almost the same trend with the 811.5 nm line intensity in H mode, both of them increases with power but decreases with gas pressure. The line ratio of 811.5/750.4 has a different change rule in E mode and H mode, and at the transition point of H to E, it can be one significant factor that results in the hysteresis as the gas pressure change. And compared with the 811.5 nm intensity, it seems like a similar change rule with RF power in E mode. Moreover, some emitted lines with lower rate constants don't turn up in E mode, while can be seen in H mode because the excited state atom density increasing with the electron density.

Ionospheric chemical releases

NASA Technical Reports Server (NTRS)

Bernhardt, Paul A.; Scales, W. A.

1990-01-01

Ionospheric plasma density irregularities can be produced by chemical releases into the upper atmosphere. F-region plasma modification occurs by: (1) chemically enhancing the electron number density; (2) chemically reducing the electron population; or (3) physically convecting the plasma from one region to another. The three processes (production, loss, and transport) determine the effectiveness of ionospheric chemical releases in subtle and surprising ways. Initially, a chemical release produces a localized change in plasma density. Subsequent processes, however, can lead to enhanced transport in chemically modified regions. Ionospheric modifications by chemical releases excites artificial enhancements in airglow intensities by exothermic chemical reactions between the newly created plasma species. Numerical models were developed to describe the creation and evolution of large scale density irregularities and airglow clouds generated by artificial means. Experimental data compares favorably with theses models. It was found that chemical releases produce transient, large amplitude perturbations in electron density which can evolve into fine scale irregularities via nonlinear transport properties.

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

Effect of density of localized states on the ovonic threshold switching characteristics of the amorphous GeSe films

NASA Astrophysics Data System (ADS)

Ahn, Hyung-Woo; Seok Jeong, Doo; Cheong, Byung-ki; Lee, Hosuk; Lee, Hosun; Kim, Su-dong; Shin, Sang-Yeol; Kim, Donghwan; Lee, Suyoun

2013-07-01

We investigated the effect of nitrogen (N) doping on the threshold voltage of an ovonic threshold switching device using amorphous GeSe. Using the spectroscopic ellipsometry, we found that the addition of N brought about significant changes in electronic structure of GeSe, such as the density of localized states and the band gap energy. Besides, it was observed that the characteristics of OTS devices strongly depended on the doping of N, which could be attributed to those changes in electronic structure suggesting a method to modulate the threshold voltage of the device.

Hydrogen control of ferromagnetism in a dilute magnetic semiconductor.

PubMed

Goennenwein, Sebastian T B; Wassner, Thomas A; Huebl, Hans; Brandt, Martin S; Philipp, Jan B; Opel, Matthias; Gross, Rudolf; Koeder, Achim; Schoch, Wladimir; Waag, Andreas

2004-06-04

We show that upon exposure to a remote dc hydrogen plasma, the magnetic and electronic properties of the dilute magnetic semiconductor Ga1-xMnxAs change qualitatively. While the as-grown Ga1-xMnxAs thin films are ferromagnetic at temperatures T less, similar 70 K, the samples are found to be paramagnetic after the hydrogenation, with a Brillouin-type magnetization curve even at T=2 K. Comparing magnetization and electronic transport measurements, we conclude that the density of free holes p is significantly reduced by the plasma process, while the density of Mn magnetic moments does not change.

Band dependence of charge density wave in quasi-one-dimensional Ta2NiSe7 probed by orbital magnetoresistance

NASA Astrophysics Data System (ADS)

He, Jiaming; Zhang, Yiran; Wen, Libin; Yang, Yusen; Liu, Jinyu; Wu, Yueshen; Lian, Hailong; Xing, Hui; Wang, Shun; Mao, Zhiqiang; Liu, Ying

2017-07-01

Ta2NiSe7 is a quasi-one-dimensional (quasi-1D) transition-metal chalcogenide with Ta and Ni chain structures. An incommensurate charge-density wave (CDW) in this quasi-1D structure was well studied previously using tunnelling spectrum, X-ray, and electron diffraction, whereas its transport property and the relation to the underlying electronic states remain to be explored. Here, we report our results of the magnetoresistance (MR) on Ta2NiSe7. A breakdown of Kohler's rule is found upon entering the CDW state. Concomitantly, a clear change in curvature in the field dependence of MR is observed. We show that the curvature change is well described by the two-band orbital MR, with the hole density being strongly suppressed in the CDW state, indicating that the p orbitals from Se atoms dominate the change in transport through CDW transition.

Temperature-dependent band structure of SrTiO3 interfaces

NASA Astrophysics Data System (ADS)

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

2017-02-01

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

Density scaling on n  =  1 error field penetration in ohmically heated discharges in EAST

NASA Astrophysics Data System (ADS)

Wang, Hui-Hui; Sun, You-Wen; Shi, Tong-Hui; Zang, Qing; Liu, Yue-Qiang; Yang, Xu; Gu, Shuai; He, Kai-Yang; Gu, Xiang; Qian, Jin-Ping; Shen, Biao; Luo, Zheng-Ping; Chu, Nan; Jia, Man-Ni; Sheng, Zhi-Cai; Liu, Hai-Qing; Gong, Xian-Zu; Wan, Bao-Nian; Contributors, EAST

2018-05-01

Density scaling of error field penetration in EAST is investigated with different n  =  1 magnetic perturbation coil configurations in ohmically heated discharges. The density scalings of error field penetration thresholds under two magnetic perturbation spectra are br\\propto n_e0.5 and br\\propto n_e0.6 , where b r is the error field and n e is the line averaged electron density. One difficulty in understanding the density scaling is that key parameters other than density in determining the field penetration process may also be changed when the plasma density changes. Therefore, they should be determined from experiments. The estimated theoretical analysis (br\\propto n_e0.54 in lower density region and br\\propto n_e0.40 in higher density region), using the density dependence of viscosity diffusion time, electron temperature and mode frequency measured from the experiments, is consistent with the observed scaling. One of the key points to reproduce the observed scaling in EAST is that the viscosity diffusion time estimated from energy confinement time is almost constant. It means that the plasma confinement lies in saturation ohmic confinement regime rather than the linear Neo-Alcator regime causing weak density dependence in the previous theoretical studies.

Electronic structure of negative charge transfer CaFeO3 across the metal-insulator transition

NASA Astrophysics Data System (ADS)

Rogge, Paul C.; Chandrasena, Ravini U.; Cammarata, Antonio; Green, Robert J.; Shafer, Padraic; Lefler, Benjamin M.; Huon, Amanda; Arab, Arian; Arenholz, Elke; Lee, Ho Nyung; Lee, Tien-Lin; Nemšák, Slavomír; Rondinelli, James M.; Gray, Alexander X.; May, Steven J.

2018-01-01

We investigated the metal-insulator transition for epitaxial thin films of the perovskite CaFeO3, a material with a significant oxygen ligand hole contribution to its electronic structure. We find that biaxial tensile and compressive strain suppress the metal-insulator transition temperature. By combining hard x-ray photoelectron spectroscopy, soft x-ray absorption spectroscopy, and density functional calculations, we resolve the element-specific changes to the electronic structure across the metal-insulator transition. We demonstrate that the Fe sites undergo no observable spectroscopic change between the metallic and insulating states, whereas the O electronic configuration undergoes significant changes. This strongly supports the bond-disproportionation model of the metal-insulator transition for CaFeO3 and highlights the importance of ligand holes in its electronic structure. By sensitively measuring the ligand hole density, however, we find that it increases by ˜5 -10 % in the insulating state, which we ascribe to a further localization of electron charge on the Fe sites. These results provide detailed insight into the metal-insulator transition of negative charge transfer compounds and should prove instructive for understanding metal-insulator transitions in other late transition metal compounds such as the nickelates.

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.

High aspect ratio nanoholes in glass generated by femtosecond laser pulses with picosecond intervals

NASA Astrophysics Data System (ADS)

Ahn, Sanghoon; Choi, Jiyeon; Noh, Jiwhan; Cho, Sung-Hak

2018-02-01

Because of its potential uses, high aspect ratio nanostructures have been interested for last few decades. In order to generate nanostructures, various techniques have been attempted. Femtosecond laser ablation is one of techniques for generating nanostructures inside a transparent material. For generating nanostructures by femtosecond laser ablation, previous studies have been attempted beam shaping such as Bessel beam and temporal tailored beam. Both methods suppress electron excitation at near surface and initiate interference of photons at certain depth. Recent researches indicate that shape of nanostructures is related with temporal change of electron density and number of self-trapped excitons. In this study, we try to use the temporal change of electron density induced by femtosecond laser pulse for generating high aspect ratio nanoholes. In order to reveal the effect of temporal change of electron density, secondary pulses are irradiated from 100 to 1000 ps after the irradiation of first pulse. Our result shows that diameter of nanoholes is increasing and depth of nanoholes is decreasing as pulse to pulse interval is getting longer. With manipulating of pulse to pulse interval, we could generate high aspect ratio nanoholes with diameter of 250-350 nm and depth of 4∼6 μm inside a glass.

GSFC specification electronic data processing magnetic recording tape

NASA Technical Reports Server (NTRS)

Tinari, D. F.; Perry, J. L.

1980-01-01

The design requirements are given for magnetic oxide coated, electronic data processing tape, wound on reels. Magnetic recording tape types covered by this specification are intended for use on digital tape transports using the Non-Return-to-Zero-change-on-ones (NRZI) recording method for recording densities up to and including 800 characters per inch (cpi) and the Phase-Encoding (PE) recording method for a recording density of 1600 cpi.

Temporal survey of electron number density and electron temperature in the exhaust of a megawatt MPD-arc thruster.

NASA Technical Reports Server (NTRS)

Michels, C. J.; Rose, J. R.; Sigman, D. R.

1972-01-01

Temporal and radial profiles are obtained 30 cm downstream from the anode for two peak arc currents (11.2 kA and 20 kA) and for various auxiliary magnetic fields (0, 1.0 T, and 2.0 T) using the Thomson scattering technique. Average density and temperature are relatively constant for over 100 microseconds with significant fluctuations. Radial profiles obtained are relatively flat for 4 cm from the axis. Compared to earlier 20 cm data, the exhaust density has decreased significantly, the average temperature has not changed, and the density ?hole' with an auxiliary magnetic field has enlarged.

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.

[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).

Density functional theory of electron transfer beyond the Born-Oppenheimer approximation: Case study of LiF.

PubMed

Li, Chen; Requist, Ryan; Gross, E K U

2018-02-28

We perform model calculations for a stretched LiF molecule, demonstrating that nonadiabatic charge transfer effects can be accurately and seamlessly described within a density functional framework. In alkali halides like LiF, there is an abrupt change in the ground state electronic distribution due to an electron transfer at a critical bond length R = R c , where an avoided crossing of the lowest adiabatic potential energy surfaces calls the validity of the Born-Oppenheimer approximation into doubt. Modeling the R-dependent electronic structure of LiF within a two-site Hubbard model, we find that nonadiabatic electron-nuclear coupling produces a sizable elongation of the critical R c by 0.5 bohr. This effect is very accurately captured by a simple and rigorously derived correction, with an M -1 prefactor, to the exchange-correlation potential in density functional theory, M = reduced nuclear mass. Since this nonadiabatic term depends on gradients of the nuclear wave function and conditional electronic density, ∇ R χ(R) and ∇ R n(r, R), it couples the Kohn-Sham equations at neighboring R points. Motivated by an observed localization of nonadiabatic effects in nuclear configuration space, we propose a local conditional density approximation-an approximation that reduces the search for nonadiabatic density functionals to the search for a single function y(n).

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.

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

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.

"Delta Plots"--A New Way to Visualize Electronic Excitation.

ERIC Educational Resources Information Center

Morrison, Harry; And Others

1985-01-01

Presents procedures for obtaining and examples of delta plots (a way of illustrating electron density changes associated with electronic excitation). These plots are pedagogically useful for visualizing simple and complex transitions and provide a way of "seeing" the origin of highest occupied molecular orbital (HOMO)-dictated carbonyl…

Influence of Plasma Unsteadiness on the Spectrum and Shape of Microwave Pulses in a Plasma Relativistic Microwave Amplifier

NASA Astrophysics Data System (ADS)

Kartashov, I. N.; Kuzelev, M. V.; Strelkov, P. S.; Tarakanov, V. P.

2018-02-01

Dependence of the shape of a microwave pulse in a plasma relativistic microwave amplifier (PRMA) on the initial plasma electron density in the system is detected experimentally. Depending on the plasma density, fast disruption of amplification, stable operation of the amplifier during the relativistic electron beam (REB) pulse, and its delayed actuation can take place. A reduction in the output signal frequency relative to the input frequency is observed experimentally. The change in the shape of the microwave signal and the reduction in its frequency are explained by a decrease in the plasma density in the system. The dynamics of the plasma density during the REB pulse is determined qualitatively from the experimental data by using the linear theory of a PRMA with a thin-wall hollow electron beam. The processes in a PRMA are analyzed by means of the KARAT particle-in-cell code. It is shown that REB injection is accompanied by an increase in the mean energy of plasma electrons and a significant decrease in their density.

Density functional theory studies on the structures and electronic communication of meso-ferrocenylporphyrins: long range orbital coupling via porphyrin core.

PubMed

Zhang, Lijuan; Qi, Dongdong; Zhang, Yuexing; Bian, Yongzhong; Jiang, Jianzhuang

2011-02-01

The molecular and electronic structures together with the electronic absorption spectra of a series of metal free meso-ferrocenylporphyrins, namely 5-ferrocenylporphyrin (1), 5,10-diferrocenylporphyrin (2), 5,15-diferrocenylporphyrin (3), 5,10,15-triferrocenylporphyrin (4), and 5,10,15,20-tetraferrocenylporphyrin (5) have been studied with the density functional theory (DFT) and time-dependent density functional theory (TD-DFT) methods. For the purpose of comparative studies, metal free porphyrin without any ferrocenyl group (0) and isolated ferrocene (6) were also calculated. The effects of the number and position of meso-attached ferrocenyl substituents on their molecular and electronic structures, atomic charges, molecular orbitals, and electronic absorption spectra of 1-5 were systematically investigated. The orbital coupling is investigated in detail, explaining well the long range coupling of ferrocenyl substituents connected via porphyrin core and the systematic change in the electronic absorption spectra of porphyrin compounds. Copyright © 2010 Elsevier Inc. All rights reserved.

Towards Attosecond High-Energy Electron Bunches: Controlling Self-Injection in Laser-Wakefield Accelerators Through Plasma-Density Modulation

NASA Astrophysics Data System (ADS)

Tooley, M. P.; Ersfeld, B.; Yoffe, S. R.; Noble, A.; Brunetti, E.; Sheng, Z. M.; Islam, M. R.; Jaroszynski, D. A.

2017-07-01

Self-injection in a laser-plasma wakefield accelerator is usually achieved by increasing the laser intensity until the threshold for injection is exceeded. Alternatively, the velocity of the bubble accelerating structure can be controlled using plasma density ramps, reducing the electron velocity required for injection. We present a model describing self-injection in the short-bunch regime for arbitrary changes in the plasma density. We derive the threshold condition for injection due to a plasma density gradient, which is confirmed using particle-in-cell simulations that demonstrate injection of subfemtosecond bunches. It is shown that the bunch charge, bunch length, and separation of bunches in a bunch train can be controlled by tailoring the plasma density profile.

Gradual Diffusion and Punctuated Phase Space Density Enhancements of Highly Relativistic Electrons: Van Allen Probes Observations

NASA Technical Reports Server (NTRS)

Baker, D. N.; Jaynes, A. N.; Li, X.; Henderson, M. G.; Kanekal, S. G.; Reeves, G. D.; Spence, H. E.; Claudepierre, S. G.; Fennell, J. F.; Hudson, M. K.

2014-01-01

The dual-spacecraft Van Allen Probes mission has provided a new window into mega electron volt (MeV) particle dynamics in the Earth's radiation belts. Observations (up to E (is) approximately 10MeV) show clearly the behavior of the outer electron radiation belt at different timescales: months-long periods of gradual inward radial diffusive transport and weak loss being punctuated by dramatic flux changes driven by strong solar wind transient events. We present analysis of multi-MeV electron flux and phase space density (PSD) changes during March 2013 in the context of the first year of Van Allen Probes operation. This March period demonstrates the classic signatures both of inward radial diffusive energization and abrupt localized acceleration deep within the outer Van Allen zone (L (is) approximately 4.0 +/- 0.5). This reveals graphically that both 'competing' mechanisms of multi-MeV electron energization are at play in the radiation belts, often acting almost concurrently or at least in rapid succession.

Extracting the Density of States of Copper Phthalocyanine at the SiO2 Interface with Electronic Sum Frequency Generation.

PubMed

Pandey, Ravindra; Moon, Aaron P; Bender, Jon A; Roberts, Sean T

2016-03-17

Organic semiconductors (OSCs) constitute an attractive platform for optoelectronics design due to the ease of their processability and chemically tunable properties. Incorporating OSCs into electrical circuits requires forming junctions between them and other materials, yet the change in dielectric properties about these junctions can strongly perturb the electronic structure of the OSC. Here we adapt an interface-selective optical technique, electronic sum frequency generation (ESFG), to the study of a model OSC thin-film system, copper phthalocyanine (CuPc) deposited on SiO2. We find that by modeling the thickness dependence of our measured spectra, we can identify changes in CuPc's electronic density of states at both its buried interface with SiO2 and air-exposed surface. Our work demonstrates that ESFG can be used to noninvasively probe the interfacial electronic structure of optically thick OSC films, indicating that it can be used for the study of OSC-based optoelectronics in situ.

SCF-Xα-SW electron densities with the overlapping sphere approximation

NASA Astrophysics Data System (ADS)

McMaster, Blair N.; Smith, Vedene H., Jr.; Salahub, Dennis R.

Self consistent field-Xα-scattered wave (SCF-Xα-SW) calculations have been performed for a series of eight first and second row homonuclear diatomic molecules using both the touching (TS) and 25 per cent overlapping sphere (OS) versions. The OS deformation density maps exhibit much better quantitative agreement with those from other Xα methods, which do not employ the spherical muffin-tin (MT) potential approximation, than do the TS maps. The OS version thus compensates very effectively for the errors involved in the MT approximation in computing electron densities. A detailed comparison between the TS- and OS-Xα-SW orbitals reveals that the reasons for this improvement are surprisingly specific. The dominant effect of the OS approximation is to increase substantially the electron density near the midpoint of bonding σ orbitals, with a consequent reduction of the density behind the atoms. A similar effect occurs for the bonding π orbitals but is less pronounced. These effects are due to a change in hybridization of the orbitals, with the OS approximation increasing the proportion of the subdominant partial waves and hence changing the shapes of the orbitals. It is this increased orbital polarization which so effectively compensates for the lack of (non-spherically symmetric) polarization components in the MT potential, when overlapping spheres are used.

[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

Probing ultrafast changes of spin and charge density profiles with resonant XUV magnetic reflectivity at the free-electron laser FERMI.

PubMed

Gutt, C; Sant, T; Ksenzov, D; Capotondi, F; Pedersoli, E; Raimondi, L; Nikolov, I P; Kiskinova, M; Jaiswal, S; Jakob, G; Kläui, M; Zabel, H; Pietsch, U

2017-09-01

We report the results of resonant magnetic XUV reflectivity experiments performed at the XUV free-electron laser FERMI. Circularly polarized XUV light with the photon energy tuned to the Fe M 2,3 edge is used to measure resonant magnetic reflectivities and the corresponding Q -resolved asymmetry of a Permalloy/Ta/Permalloy trilayer film. The asymmetry exhibits ultrafast changes on 240 fs time scales upon pumping with ultrashort IR laser pulses. Depending on the value of the wavevector transfer Q z , we observe both decreasing and increasing values of the asymmetry parameter, which is attributed to ultrafast changes in the vertical spin and charge density profiles of the trilayer film.

VLF remote sensing of the ambient and modified lower ionosphere

NASA Astrophysics Data System (ADS)

Demirkol, Mehmet Kursad

2000-08-01

Electron density and temperature changes in the D region are sensitively manifested as changes in the amplitude and phase of subionospheric Very Low Frequency (VLF) signals propagating beneath the perturbed region. Both localized and large scale disturbances (either in electron density or temperature) in the D region cause significant scattering of VLF waves propagating in the earth- ionosphere waveguide, leading to measurable changes in the amplitude and phase of the VLF waves. Large scale auroral disturbances, associated with intensification of the auroral electrojet, as well as ionospheric disturbances produced during relativistic electron enhancements, cause characteristic changes over relatively long time scales that allow the assessment of the `ambient' ionosphere. Localized ionospheric disturbances are also produced by powerful VLF transmitting facilities such as the High Power Auroral Stimulation (HIPAS) facility, the High frequency Active Auroral Research Program (HAARP), and also by lightning discharges. Amplitude and phase changes of VLF waveguide signals scattered from such artificially heated ionospheric patches are known to be detectable. In this study, we describe a new inversion algorithm to determine altitude profiles of electron density and collision frequency within such a localized disturbance by using the measured amplitude and phase of three different VLF signals at three separate receiving sites. For this purpose a new optimization algorithm is developed which is primarily based on the recursive usage of the three dimensional version of the Long Wave Propagation, Capability (LWPC) code used to model the subionospheric propagation and scattering of VLF signals in the earth- ionosphere waveguide in the presence of ionospheric disturbances.

Electronic Zero-Point Oscillations in the Strong-Interaction Limit of Density Functional Theory.

PubMed

Gori-Giorgi, Paola; Vignale, Giovanni; Seidl, Michael

2009-04-14

The exchange-correlation energy in Kohn-Sham density functional theory can be expressed exactly in terms of the change in the expectation of the electron-electron repulsion operator when, in the many-electron Hamiltonian, this same operator is multiplied by a real parameter λ varying between 0 (Kohn-Sham system) and 1 (physical system). In this process, usually called adiabatic connection, the one-electron density is kept fixed by a suitable local one-body potential. The strong-interaction limit of density functional theory, defined as the limit λ→∞, turns out to be like the opposite noninteracting Kohn-Sham limit (λ→0) mathematically simpler than the physical (λ = 1) case and can be used to build an approximate interpolation formula between λ→0 and λ→∞ for the exchange-correlation energy. Here we extend the systematic treatment of the λ→∞ limit [Phys. Rev. A 2007, 75, 042511] to the next leading term, describing zero-point oscillations of strictly correlated electrons, with numerical examples for small spherical atoms. We also propose an improved approximate functional for the zero-point term and a revised interpolation formula for the exchange-correlation energy satisfying more exact constraints.

Electronic Structure of Tl2Ba2CuO(6+Delta) Epitaxial Films Measured by X-Ray Photoemission

NASA Technical Reports Server (NTRS)

Vasquez, R. P.; Ren, Z. F.; Wang, J. H.

1996-01-01

The valence electronic structure and core levels of Tl2Ba2CuO(6 + delta) (Tl-2201) epitaxial films have been measured with X-ray photoelectron spectroscopy and are compared to those of Tl2Ba2CaCu2O(8 + delta) (Tl-2212). Changes in the Tl-2201 core-level binding energies with oxygen doping are consistent with a change in the chemical potential. Differences between the Tl-2201 and Tl-2212 measured densities of states are consistent with the calculated Cu 3d and Tl 6s partial densities of states.

Dayside ionosphere of Titan: Impact on calculated plasma densities due to variations in the model parameters

NASA Astrophysics Data System (ADS)

Mukundan, Vrinda; Bhardwaj, Anil

2018-01-01

A one dimensional photochemical model for the dayside ionosphere of Titan has been developed for calculating the density profiles of ions and electrons under steady state photochemical equilibrium condition. We concentrated on the T40 flyby of Cassini orbiter and used the in-situ measurements from instruments onboard Cassini as input to the model. An energy deposition model is employed for calculating the attenuated photon flux and photoelectron flux at different altitudes in Titan's ionosphere. We used the Analytical Yield Spectrum approach for calculating the photoelectron fluxes. Volume production rates of major primary ions, like, N2+, N+ , CH4+, CH3+, etc due to photon and photoelectron impact are calculated and used as input to the model. The modeled profiles are compared with the Cassini Ion Neutral Mass Spectrometer (INMS) and Langmuir Probe (LP) measurements. The calculated electron density is higher than the observation by a factor of 2 to 3 around the peak. We studied the impact of different model parameters, viz. photoelectron flux, ion production rates, electron temperature, dissociative recombination rate coefficients, neutral densities of minor species, and solar flux on the calculated electron density to understand the possible reasons for this discrepancy. Recent studies have shown that there is an overestimation in the modeled photoelectron flux and N2+ ion production rates which may contribute towards this disagreement. But decreasing the photoelectron flux (by a factor of 3) and N2+ ion production rate (by a factor of 2) decreases the electron density only by 10 to 20%. Reduction in the measured electron temperature by a factor of 5 provides a good agreement between the modeled and observed electron density. The change in HCN and NH3 densities affects the calculated densities of the major ions (HCNH+ , C2H5+, and CH5+); however the overall impact on electron density is not appreciable ( < 20%). Even though increasing the dissociative recombination rate coefficients of the ions C2H5+ and CH5+ by a factor of 10 reduces the difference between modeled and observed densities of the major ions, the modeled electron density is still higher than the observation by ∼ 60% at the peak. We suggest that there might be some unidentified chemical reactions that may account for the additional loss of plasma in Titan's ionosphere.

Structures and electronic states of halogen-terminated graphene nano-flakes

NASA Astrophysics Data System (ADS)

Tachikawa, Hiroto; Iyama, Tetsuji

2015-12-01

Halogen-functionalized graphenes are utilized as electronic devices and energy materials. In the present paper, the effects of halogen-termination of graphene edge on the structures and electronic states of graphene flakes have been investigated by means of density functional theory (DFT) method. It was found that the ionization potential (Ip) and electron affinity of graphene (EA) are blue-shifted by the halogen termination, while the excitation energy is red-shifted. The drastic change showed a possibility as electronic devices such as field-effect transistors. The change of electronic states caused by the halogen termination of graphene edge was discussed on the basis of the theoretical results.

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

DOE PAGES

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

2017-08-01

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

Temporal survey of electron number density and electron temperature in the exhaust of a megawatt MPD-Arc thruster

NASA Technical Reports Server (NTRS)

Michels, C. J.; Rose, J. R.; Sigman, D. R.

1971-01-01

Temporal and radial profiles are obtained 30 cm downstream from the anode for two peak arc currents (11.2 kA and 20 kA) and for various auxiliary magnetic fields (0, 1.0 T, and 2.0T) using the Thomson scattering technique. Average density and temperature are relatively constant for over 100 microseconds with significant fluctuations. Radial profiles obtained are relatively flat for 4 cm from the axis. Compared to earlier 20 cm data, the exhaust density has decreased significantly, the average temperature (4.6 eV) has not changed, and the density hole with an auxiliary magnetic field has enlarged.

A study of increasing radical density and etch rate using remote plasma generator system

NASA Astrophysics Data System (ADS)

Lee, Jaewon; Kim, Kyunghyun; Cho, Sung-Won; Chung, Chin-Wook

2013-09-01

To improve radical density without changing electron temperature, remote plasma generator (RPG) is applied. Multistep dissociation of the polyatomic molecule was performed using RPG system. RPG is installed to inductively coupled type processing reactor; electrons, positive ions, radicals and polyatomic molecule generated in RPG and they diffused to processing reactor. The processing reactor dissociates the polyatomic molecules with inductively coupled power. The polyatomic molecules are dissociated by the processing reactor that is operated by inductively coupled power. Therefore, the multistep dissociation system generates more radicals than single-step system. The RPG was composed with two cylinder type inductively coupled plasma (ICP) using 400 kHz RF power and nitrogen gas. The processing reactor composed with two turn antenna with 13.56 MHz RF power. Plasma density, electron temperature and radical density were measured with electrical probe and optical methods.

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

Beyond Point Charges: Dynamic Polarization from Neural Net Predicted Multipole Moments.

PubMed

Darley, Michael G; Handley, Chris M; Popelier, Paul L A

2008-09-09

Intramolecular polarization is the change to the electron density of a given atom upon variation in the positions of the neighboring atoms. We express the electron density in terms of multipole moments. Using glycine and N-methylacetamide (NMA) as pilot systems, we show that neural networks can capture the change in electron density due to polarization. After training, modestly sized neural networks successfully predict the atomic multipole moments from the nuclear positions of all atoms in the molecule. Accurate electrostatic energies between two atoms can be then obtained via a multipole expansion, inclusive of polarization effects. As a result polarization is successfully modeled at short-range and without an explicit polarizability tensor. This approach puts charge transfer and multipolar polarization on a common footing. The polarization procedure is formulated within the context of quantum chemical topology (QCT). Nonbonded atom-atom interactions in glycine cover an energy range of 948 kJ mol(-1), with an average energy difference between true and predicted energy of 0.2 kJ mol(-1), the largest difference being just under 1 kJ mol(-1). Very similar energy differences are found for NMA, which spans a range of 281 kJ mol(-1). The current proof-of-concept enables the construction of a new protein force field that incorporates electron density fragments that dynamically respond to their fluctuating environment.

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.

Stable glow discharge detector

DOEpatents

Koo, Jackson C.; Yu, Conrad M.

2004-05-18

A highly sensitive electronic ion cell for the measurement of trace elements in He carrier gas which involves glow discharge. A constant wave (CW) stable glow discharge detector which is controlled through a biased resistor, can detect the change of electron density caused by impurities in the He carrier gas by many orders of magnitude larger than that caused by direct ionization or electron capture. The stable glow discharge detector utilizes a floating pseudo-electrode to form a probe in or near the plasma and a solid rod electrode. By using this probe, the large variation of electron density due to trace amounts of impurities can be directly measured. The solid rod electrode provides greater stability and thus easier alignment.

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.

On the semiannual change in exospheric temperature.

NASA Technical Reports Server (NTRS)

Titheridge, J. E.

1972-01-01

Discussion of some uncertainties about the semiannual density variations of the neutral atmosphere at heights above 100 km ascribed by Jacchia (1965), on the basis of long observations of the decay of satellite orbits, to changes in exosphere temperature, but later, because of some difficulties, attributed by Jacchia (1971) to semiannual density variations that may not be produced primarily by changes in temperature. Temperature values derived from ionosphere electron content data recorded since 1965 at several sites in New Zealand using the Faraday rotation of geostationary satellite signals and from their comparison with ionosonde measurements are shown to suggest that the semiannual variations represent primarily changes in temperature and only secondarily in density.

Elves and associated electron density changes due to cloud-to-ground and in-cloud lightning discharges

NASA Astrophysics Data System (ADS)

Marshall, R. A.; Inan, U. S.; Glukhov, V. S.

2010-04-01

A 3-D finite difference time domain model is used to simulate the lightning electromagnetic pulse (EMP) and its interaction with the lower ionosphere. Results agree with the frequently observed, doughnut-shaped optical signature of elves but show that the structure exhibits asymmetry due to the presence of Earth's ambient magnetic field. Furthermore, in-cloud (horizontal) lightning channels produce observable optical emissions without the doughnut shape and, in fact, produce a much stronger optical output for the same channel current. Electron density perturbations associated with elves are also calculated, with contributions from attachment and ionization. Results presented as a function of parameters such as magnetic field direction, dipole current orientation, altitude and amplitude, and ambient ionospheric density profile demonstrate the highly nonlinear nature of the EMP-ionosphere interaction. Ionospheric effects of a sequence of in-cloud discharges are calculated, simulating a burst of in-cloud lightning activity and resulting in large density changes in the overlying ionosphere.

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.

Characteristics of ionospheric electron density profiles in the auroral and polar cap regions from long-term incoherent scatter radar observations

NASA Astrophysics Data System (ADS)

Jee, G.; Kim, E.; Kwak, Y. S.; Kim, Y.; Kil, H.

2017-12-01

We investigate the climatological characteristics of the ionospheric electron density profiles in the auroral and polar cap regions in comparison with the mid-latitude ionosphere using incoherent scatter radars (ISR) observations from Svalbard (78.15N, 16.05E), Tromso (69.59N, 19.23E), and Millstone Hill (42.6N, 288.5E) during a period of 1995 - 2015. Diurnal variations of electron density profiles from 100 to 500 km are compared among the three radar observations during equinox, summer and winter solstice for different solar and geomagnetic activities. Also investigated are the physical characteristics of E-region and F-region peak parameters of electron density profiles in the auroral and polar cap regions, which are significantly different from the mid-latitude ionosphere. In the polar ionosphere, the diurnal variations of density profiles are extremely small in summer hemisphere. Semiannual anomaly hardly appears for all latitudes, but winter anomaly occurs at mid-latitude and auroral ionospheres for high solar activity. Nighttime density becomes larger than daytime density in the winter polar cap ionosphere for high solar activity. The E-region peak is very distinctive in the nighttime auroral region and the peak height is nearly constant at about 110 km for all conditions. Compared with the F-region peak density, the E-region peak density does not change much with solar activity. Furthermore, the E-region peak density can be even larger than F-region density for low solar activity in the auroral region, particularly during disturbed condition.

Profile Control by Biased Electrodes in Large Diameter RF Produced Pl asma

NASA Astrophysics Data System (ADS)

Shinohara, Shunjiro; Matsuoka, Norikazu; Yoshinaka, Toshiro

1998-10-01

Control of the plasma profile has been carried out, using the voltage biasing method in the large diameter (45 cm) RF (radio frequency) produced plasma in the presence of the uniform magnetic field (less than 1200 G). Under the low filling pressure condition of 0.16 mTorr, changing the biasing voltages to the three individual end plates with concentric circular ring shapes, the radial electron density (about 10^10 cm-3) profile could be changed from the hollow to the peaked one. On the contrary, the nearly flat electron temperature (several eV) profile did not change appreciably. The azimuthal rotation velocity measured by the Mach probe, i.e. directional probe, showed the different radial profiles (but nearly uniform along the axis) depending on the biasing voltage. This velocity became slower with the low magnetic field (less than 200 G) or in the higher pressure regime up to 20 mTorr with the higher electron density. The experimental results by other biasing methods will also be presented.

Evolution of dense spatially modulated electron bunches

NASA Astrophysics Data System (ADS)

Balal, N.; Bratman, V. L.; Friedman, A.

2018-03-01

An analytical theory describing the dynamics of relativistic moving 1D electron pulses (layers) with the density modulation affected by a space charge has been revised and generalized for its application to the formation of dense picosecond bunches from linear accelerators with laser-driven photo injectors, and its good agreement with General Particle Tracer simulations has been demonstrated. Evolution of quasi-one-dimensional bunches (disks), for which the derived formulas predict longitudinal expansion, is compared with that for thin and long electron cylinders (threads), for which the excitation of non-linear waves with density spikes was found earlier by Musumeci et al. [Phys. Rev. Lett. 106(18), 184801 (2011)] and Musumeci et al. [Phys. Rev. Spec. Top. -Accel. Beams 16(10), 100701 (2013)]. Both types of bunches can be used for efficiency enhancement of THz sources based on the Doppler frequency up-shifted coherent spontaneous radiation of electrons. Despite the strong Coulomb repulsion, the periodicity of a preliminary modulation in dense 1D layers persists during their expansion in the most interesting case of a relatively small change in particle energy. However, the period of modulation increases and its amplitude decreases in time. In the case of a large change in electron energy, the uniformity of periodicity is broken due to different relativistic changes in longitudinal scales along the bunch: the "period" of modulation decreases and its amplitude increases from the rear to the front boundary. Nevertheless, the use of relatively long electron bunches with a proper preliminary spatial modulation of density can provide a significantly higher power and a narrower spectrum of coherent spontaneous radiation of dense bunches than in the case of initially short single bunches with the same charge.

Charge Transfer Enhancement in the D-π-A Type Porphyrin Dyes: A Density Functional Theory (DFT) and Time-Dependent Density Functional Theory (TD-DFT) Study.

PubMed

Kang, Guo-Jun; Song, Chao; Ren, Xue-Feng

2016-11-25

The electronic geometries and optical properties of two D-π-A type zinc porphyrin dyes (NCH₃-YD2 and TPhe-YD) were systematically investigated by density functional theory (DFT) and time-dependent density functional theory (TD-DFT) to reveal the origin of significantly altered charge transfer enhancement by changing the electron donor of the famous porphyrin-based sensitizer YD2-o-C8. The molecular geometries and photophysical properties of dyes before and after binding to the TiO₂ cluster were fully investigated. From the analyses of natural bond orbital (NBO), extended charge decomposition analysis (ECDA), and electron density variations (Δρ) between the excited state and ground state, it was found that the introduction of N(CH₃)₂ and 1,1,2-triphenylethene groups enhanced the intramolecular charge-transfer (ICT) character compared to YD2-o-C8. The absorption wavelength and transition possess character were significantly influenced by N(CH₃)₂ and 1,1,2-triphenylethene groups. NCH₃-YD2 with N(CH₃)₂ groups in the donor part is an effective way to improve the interactions between the dyes and TiO₂ surface, light having efficiency (LHE), and free energy change (ΔG inject ), which is expected to be an efficient dye for use in dye-sensitized solar cells (DSSCs).

Analysis of partial-reflection data from the solar eclipse of 10 Jul. 1972. [ground-based experiment using vertical incident radio waves partially reflected from D region

NASA Technical Reports Server (NTRS)

Bean, T. A.; Bowhill, S. A.

1973-01-01

Partial-reflection data collected for the eclipse of July 10, 1972 as well as for July 9 and 11, 1972, are analyzed to determine eclipse effects on D-region electron densities. The partial-reflection experiment was set up to collect data using an on-line PDP-15 computer and DECtape storage. The electron-density profiles show good agreement with results from other eclipses. The partial-reflection programs were changed after the eclipse data collection to improve the operation of the partial-reflection system. These changes were mainly due to expanded computer hardware and have simplified the operations of the system considerably.

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

NASA Astrophysics Data System (ADS)

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

2017-12-01

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

Is actinometry reliable for monitoring Si and silicone halides produced in silicon etching plasmas? A comparison with their absolute densities measured by UV broad band absorption

NASA Astrophysics Data System (ADS)

Kogelschatz, M.; Cunge, G.; Sadeghi, N.

2006-03-01

SiCl{x} radicals, the silicon etching by-products, are playing a major role in silicon gate etching processes because their redeposition on the wafer leads to the formation of a SiOCl{x} passivation layer on the feature sidewalls, which controls the final shape of the etching profile. These radicals are also the precursors to the formation of a similar layer on the reactor walls, leading to process drifts. As a result, the understanding and modelling of these processes rely on the knowledge of their densities in the plasma. Actinometry technique, based on optical emission, is often used to measure relative variations of the density of the above mentioned radicals, even if it is well known that the results obtained with this technique might not always be reliable. To determine the validity domain of actinometry in industrial silicon-etching high density plasmas, we measure the RF source power and pressure dependences of the absolute densities of SiCl{x} (x=0{-}2), SiF and SiBr radicals, deduced from UV broad band absorption spectroscopy. These results are compared to the evolution of the corresponding actinometry signals from these radicals. It is shown that actinometry predicts the global trends of the species density variations when the RF power is changed at constant pressure (that is to say when only the electron density changes) but it completely fails if the gas pressure, hence the electron temperature, changes.

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.

Time-dependent density functional theory (TD-DFT) coupled with reference interaction site model self-consistent field explicitly including spatial electron density distribution (RISM-SCF-SEDD)

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

Yokogawa, D., E-mail: d.yokogawa@chem.nagoya-u.ac.jp; Institute of Transformative Bio-Molecules

2016-09-07

Theoretical approach to design bright bio-imaging molecules is one of the most progressing ones. However, because of the system size and computational accuracy, the number of theoretical studies is limited to our knowledge. To overcome the difficulties, we developed a new method based on reference interaction site model self-consistent field explicitly including spatial electron density distribution and time-dependent density functional theory. We applied it to the calculation of indole and 5-cyanoindole at ground and excited states in gas and solution phases. The changes in the optimized geometries were clearly explained with resonance structures and the Stokes shift was correctly reproduced.

The effect of charged quantum dots on the mobility of a two-dimensional electron gas: How important is the Coulomb scattering?

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

Kurzmann, A., E-mail: annika.kurzmann@uni-due.de; Beckel, A.; Lorke, A.

2015-02-07

We have investigated the influence of a layer of charged self-assembled quantum dots (QDs) on the mobility of a nearby two-dimensional electron gas (2DEG). Time-resolved transconductance spectroscopy was used to separate the two contributions of the change in mobility, which are: (i) The electrons in the QDs act as Coulomb scatterers for the electrons in the 2DEG. (ii) The screening ability and, hence, the mobility of the 2DEG decreases when the charge carrier density is reduced by the charged QDs, i.e., the mobility itself depends on the charge carrier concentration. Surprisingly, we find a negligible influence of the Coulomb scatteringmore » on the mobility for a 2DEG, separated by a 30 nm tunneling barrier to the layer of QDs. This means that the mobility change is completely caused by depletion, i.e., reduction of the charge carrier density in the 2DEG, which indirectly influences the mobility.« less

Origin of the X-Hal (Hal = Cl, Br) bond-length change in the halogen-bonded complexes.

PubMed

Wang, Weizhou; Hobza, Pavel

2008-05-01

The origin of the X-Hal bond-length change in the halogen bond of the X-Hal...Y type has been investigated at the MP2(full)/6-311++G(d,p) level of theory using a natural bond orbital analysis, atoms in molecules procedure, and electrostatic potential fitting methods. Our results have clearly shown that various theories explaining the nature of the hydrogen bond cannot be applied to explain the origin of the X-Hal bond-length change in the halogen bond. We provide a new explanation for this change. The elongation of the X-Hal bond length is caused by the electron-density transfer to the X-Hal sigma* antibonding orbital. For the blue-shifting halogen bond, the electron-density transfer to the X-Hal sigma* antibonding orbital is only of minor importance; it is the electrostatic attractive interaction that causes the X-Hal bond contraction.

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

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

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

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

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

DOE PAGES

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

2018-02-01

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

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.

Dissociative adsorption of a multifunctional compound on a semiconductor surface: a theoretical study of the adsorption of hydroxylamine on Ge(100).

PubMed

Park, Hyunkyung; Kim, Do Hwan

2018-06-06

The adsorption behavior of hydroxylamine on a Ge(100) surface was investigated using density functional theory (DFT) calculations. These calculations predicted that hydroxylamine, a multifunctional compound consisting of a hydroxyl group and an amine group, would initially become adsorbed through N-dative bonding, or alternatively through the hydroxyl group via O-H dissociative adsorption. An N-O dissociative reaction may also occur, mainly via N-dative molecular adsorption, and the N-O dissociative product was calculated to be the most stable of all the possible adsorption structures. The calculations furthermore indicated the formation of the N-O dissociative product from the N-dative structure to be nearly barrierless and the dissociated hydroxyl and amine groups to be bonded to two Ge atoms of adjacent Ge dimers. Simulated STM images suggested the change in electron density that would occur upon adsorption of hydroxylamine in various adsorption configurations, and specifically indicated the N-O dissociative product to have greater electron density around the amine groups, and the hydroxyl groups to mainly contribute electron density to the unoccupied electronic states.

Topological Phase Transitions in Zinc-Blende Semimetals Driven Exclusively by Electronic Temperature

NASA Astrophysics Data System (ADS)

Trushin, Egor; Görling, Andreas

2018-04-01

We show that electronic phase transitions in zinc-blende semimetals with quadratic band touching (QBT) at the center of the Brillouin zone, like GaBi, InBi, or HgTe, can occur exclusively due to a change of the electronic temperature without the need to involve structural transformations or electron-phonon coupling. The commonly used Kohn-Sham density-functional methods based on local and semilocal density functionals employing the local density approximation (LDA) or generalized gradient approximations (GGAs), however, are not capable of describing such phenomena because they lack an intrinsic temperature dependence and account for temperature only via the occupation of bands, which essentially leads only to a shift of the Fermi level without changing the shape or topology of bands. Kohn-Sham methods using the exact temperature-dependent exchange potential, not to be confused with the Hartree-Fock exchange potential, on the other hand, describe such phase transitions. A simple modeling of correlation effects can be achieved by screening of the exchange. In the considered zinc-blende compounds the QBT is unstable at low temperatures and a transition to electronic states without QBT takes place. In the case of HgTe and GaBi Weyl points of type I and type II, respectively, emerge during the transitions. This demonstrates that Kohn-Sham methods can describe such topological phase transitions provided they are based on functionals more accurate than those within the LDA or GGA. Moreover, the electronic temperature is identified as a handle to tune topological materials.

Investigation of the Electron Density Variation During the 21 August 2017 Solar Eclipse

NASA Astrophysics Data System (ADS)

Reinisch, B. W.; Dandenault, P. B.; Galkin, I. A.; Hamel, R.; Richards, P. G.

2018-02-01

This paper presents a comparison of modeled and measured electron densities for the 21 August 2017 solar eclipse across the USA. The location of the instrument was (43.81°N, 247.32°E) where the maximum obscuration of 99.6% occurred at 17.53 hr UT on 21 August. The solar apparent time was 9.96 hr, and the duration of the eclipse was 2.7 hr. It was found that if it is assumed that there are no chromosphere emissions at totality, 30% coronal emission remaining at totality gave the best fit to the electron density variation at 150 km. The 30% coronal emission estimate has uncertainties associated with respect to uncertainties in the solar spectrum, the measured electron density, and the amount of chromosphere emissions remaining at totality. The agreement between the modeled and measured electron densities is excellent at 150 km with the assumed 30% coronal emission at totality. At other altitudes, the agreement is very good, but the altitude profile would be improved if the model peak electron density (NmF2) decayed more slowly to better match the data. The minimum NmF2 in the model occurs 10 min after totality when it decreases to 0.55 from its noneclipse value. The minimum of the NmF2 data occurs between 6 and 10 min after totality but is 15% larger. The total electron content decreases to 0.65 of its preeclipse value. These relative changes agree well with those predicted by others prior to the eclipse.

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.

Variations in Ionospheric Peak Electron Density During Sudden Stratospheric Warmings in the Arctic Region

NASA Astrophysics Data System (ADS)

Yasyukevich, A. S.

2018-04-01

The focus of the paper is the ionospheric disturbances during sudden stratospheric warming (SSW) events in the Arctic region. This study examines the ionospheric behavior during 12 SSW events, which occurred in the Northern Hemisphere over 2006-2013, based on vertical sounding data from DPS-4 ionosonde located in Norilsk (88.0°E, 69.2°N). Most of the addressed events show that despite generally quiet geomagnetic conditions, notable changes in the ionospheric behavior are observed during SSWs. During the SSW evolution and peak phases, there is a daytime decrease in NmF2 values at 10-20% relative to background level. After the SSW maxima, in contrast, midday NmF2 surpasses the average monthly values for 10-20 days. These changes in the electron density are observed for both strong and weak stratospheric warmings occurring at midwinter. The revealed SSW effects in the polar ionosphere are assumed to be associated with changes in the thermospheric neutral composition, affecting the F2-layer electron density. Analysis of the Global Ultraviolet Imager data revealed the positive variations in the O/N2 ratio within the thermosphere during SSW peak and recovery periods. Probable mechanisms for SSW impact on the state of the high-latitude neutral thermosphere and ionosphere are discussed.

Investigation of Thermospheric and Ionospheric Changes during Ionospheric Storms with Satellite and Ground-Based Data and Modeling

NASA Technical Reports Server (NTRS)

Richards, Philip G.

2001-01-01

The purpose of this proposed research is to improve our basic understanding of the causes of ionospheric storm behavior in the midlatitude F region ionosphere. This objective will be achieved by detailed comparisons between ground based measurements of the peak electron density (N(sub m)F(sub 2)), Atmosphere Explorer satellite measurements of ion and neutral composition, and output from the Field Line Interhemispheric Plasma (FLIP) model. The primary result will be a better understanding of changes in the neutral densities and ion chemistry during magnetic storms that will improve our capability to model the weather of the ionosphere which will be needed as a basis for ionospheric prediction. Specifically, this study seeks to answer the following questions: (1) To what extent are negative ionospheric storm phases caused by changes in the atomic to molecular ratio? (2) Are the changes in neutral density ratio due to increased N2, or decreased O, or both? (3) Are there other chemical processes (e.g., excited N2) that increase O+ loss rates during negative storms? (4) Do neutral density altitude distributions differed from hydrostatic equilibrium? (5) Why do near normal nighttime densities often follow daytime depletions of electron density; and (6) Can changes in h(sub m)F2 fully account for positive storm phases? To answer these questions, we plan to combine ground-based and space-based measurements with the aid of our ionospheric model which is ideally suited to this purpose. These proposed studies will lead to a better capability to predict long term ionospheric variability, leading to better predictions of ionospheric weather.

Electronically tuned optical filters

NASA Technical Reports Server (NTRS)

Castellano, J. A.; Pasierb, E. F.; Oh, C. S.; Mccaffrey, M. T.

1972-01-01

A detailed account is given of efforts to develop a three layer, polychromic filter that can be tuned electronically. The operation of the filter is based on the cooperative alignment of pleochroic dye molecules by nematic liquid crystals activated by electric fields. This orientation produces changes in the optical density of the material and thus changes in the color of light transmitted through the medium. In addition, attempts to improve materials and devices which employ field induced changes of a cholesteric to a nematic liquid crystal are presented.

Causes of High-temperature Superconductivity in the Hydrogen Sulfide Electron-phonon System

NASA Astrophysics Data System (ADS)

Degtyarenko, N. N.; Mazur, E. A.

The electron and phonon spectra, as well as the density of electron and phonon states of the stable orthorhombic structure of hydrogen sulfide (SH2) at pressures 100-180 GPa have been calculated. It is found that the set of parallel planes of hydrogen atoms is formed at pressure ∼175 GPa as a result of structural changes in the unit cell of the crystal under pressure. There should be complete concentration of hydrogen atoms in these planes. As a result the electron properties of the system acquire a quasi-two-dimensional character. The features of in phase and antiphase oscillations of hydrogen atoms in these planes leading to two narrow high-energy peaks in the phonon density of states are investigated.

Comparative ionospheres: Terrestrial and giant planets

NASA Astrophysics Data System (ADS)

Mendillo, Michael; Trovato, Jeffrey; Moore, Luke; Müller-Wodarg, Ingo

2018-03-01

The study of planetary ionospheres within our solar system offers a variety of settings to probe mechanisms of photo-ionization, chemical loss, and plasma transport. Ionospheres are a minor component of upper atmospheres, and thus their mix of ions observed depends on the neutral gas composition of their parent atmospheres. The same solar irradiance (x-rays and extreme-ultra-violet vs. wavelength) impinges upon each of these atmospheres, with solar flux magnitudes changed only by the inverse square of distance from the Sun. If all planets had the same neutral atmosphere-with ionospheres governed by photochemical equilibrium (production = loss)-their peak electron densities would decrease as the inverse of distance from the Sun, and any changes in solar output would exhibit coherent effects throughout the solar system. Here we examine the outer planet with the most observations of its ionosphere (Saturn) and compare its patterns of electron density with those at Earth under the same-day solar conditions. We show that, while the average magnitudes of the major layers of molecular ions at Earth and Saturn are approximately in accord with distance effects, only minor correlations exist between solar effects and day-to-day electron densities. This is in marked contrast to the strong correlations found between the ionospheres of Earth and Mars. Moreover, the variability observed for Saturn's ionosphere (maximum electron density and total electron content) is much larger than found at Earth and Mars. With solar irradiance changes far too small to cause such effects, we use model results to explore the roles of other agents. We find that water sources from Enceladus at low latitudes, and 'ring rain' at middle latitudes, contribute substantially to variability via water ion chemistry. Thermospheric winds and electrodynamics generated at auroral latitudes are suggested causes of high latitude ionospheric variability, but remain inconclusive due to the lack of relevant observations.

Ab initio density functional theory investigation of Li-intercalated silicon carbide nanotube bundles

NASA Astrophysics Data System (ADS)

Moradian, Rostam; Behzad, Somayeh; Chegel, Raad

2009-06-01

We present the results of ab initio density functional theory calculations on the energetic, and geometric and electronic structure of Li-intercalated ( 6,6) silicon carbide nanotube (SiCNT) bundles. Our results show that intercalation of lithium leads to the significant changes in the geometrical structure. The most prominent effect of Li intercalation on the electronic band structure is a shift of the Fermi energy which occurs as a result of charge transfer from lithium to the SiCNTs. All the Li-intercalated ( 6,6) SiCNT bundles are predicted to be metallic representing a substantial change in electronic properties relative to the undoped bundle, which is a wide band gap semiconductor. Both inside of the nanotube and the interstitial space are susceptible for intercalation. The present calculations suggest that the SiCNT bundle is a promising candidate for the anode material in battery applications.

The energy dependence of the lateral dose response functions of detectors with various densities in photon-beam dosimetry.

PubMed

Looe, Hui Khee; Harder, Dietrich; Poppe, Björn

2017-02-07

The lateral dose response function is a general characteristic of the volume effect of a detector used for photon dosimetry in a water phantom. It serves as the convolution kernel transforming the true absorbed dose to water profile, which would be produced within the undisturbed water phantom, into the detector-measured signal profile. The shape of the lateral dose response function characterizes (i) the volume averaging attributable to the detector's size and (ii) the disturbance of the secondary electron field associated with the deviation of the electron density of the detector material from the surrounding water. In previous work, the characteristic dependence of the shape of the lateral dose response function upon the electron density of the detector material was studied for 6 MV photons by Monte Carlo simulation of a wall-less voxel-sized detector (Looe et al 2015 Phys. Med. Biol. 60 6585-07). This study is here continued for 60 Co gamma rays and 15 MV photons in comparison with 6 MV photons. It is found (1) that throughout these photon spectra the shapes of the lateral dose response functions are retaining their characteristic dependence on the detector's electron density, and (2) that their energy-dependent changes are only moderate. This appears as a practical advantage because the lateral dose response function can then be treated as practically invariant across a clinical photon beam in spite of the known changes of the photon spectrum with increasing distance from the beam axis.

Distinct Rayleigh scattering from hot spot mutant p53 proteins reveals cancer cells.

PubMed

Jun, Ho Joon; Nguyen, Anh H; Kim, Yeul Hong; Park, Kyong Hwa; Kim, Doyoun; Kim, Kyeong Kyu; Sim, Sang Jun

2014-07-23

The scattering of light redirects and resonances when an electromagnetic wave interacts with electrons orbits in the hot spot core protein and oscillated electron of the gold nanoparticles (AuNP). This report demonstrates convincingly that resonant Rayleigh scattering generated from hot spot mutant p53 proteins is correspondence to cancer cells. Hot spot mutants have unique local electron density changes that affect specificity of DNA binding affinity compared with wild types. Rayleigh scattering changes introduced by hot-spot mutations were monitored by localized surface plasmon resonance (LSPR) shift changes. The LSPR λmax shift for hot-spot mutants ranged from 1.7 to 4.2 nm for mouse samples and from 0.64 nm to 2.66 nm for human samples, compared to 9.6 nm and 15 nm for wild type and mouse and human proteins, respectively with a detection sensitivity of p53 concentration at 17.9 nM. It is interesting that hot-spot mutants, which affect only interaction with DNA, launches affinitive changes as considerable as wild types. These changes propose that hot-spot mutants p53 proteins can be easily detected by local electron density alterations that disturbs the specificity of DNA binding of p53 core domain on the surface of the DNA probed-nanoplasmonic sensor. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Interaction with the lower ionosphere of electromagnetic pulses from lightning - Heating, attachment, and ionization

NASA Technical Reports Server (NTRS)

Taranenko, Y. N.; Inan, U. S.; Bell, T. F.

1993-01-01

A Boltzmann formulation of the electron distribution function and Maxwell's equations for the EM fields are used to simulate the interaction of lightning radiated EM pulses with the lower ionosphere. Ionization and dissociative attachment induced by the heated electrons cause significant changes in the local electron density, N(e). Due to 'slow' field changes of typical lightning EM pulses over time scales of tens of microsec, the distribution function follows the quasi-equilibrium solution of the Boltzmann equation in the altitude range of interest (70 to 100 km). The EM pulse is simulated as a planar 100 microsec long single period oscillation of a 10 kHz wave injected at 70 km. Under nighttime conditions, individual pulses of intensity 10-20 V/m (normalized to 100 km horizontal distance) produce changes in N(e) of 1-30 percent while a sequence of pulses leads to strong modification of N(e) at altitudes less than 95 km. The N(e) changes produce a 'sharpening' of the lower ionospheric boundary by causing a reduction in electron density at 75-85 km (due to attachment) and a substantial increase at 85-95 km (due to ionization) (e.g., the scale height decreases by a factor of about 2 at about 85 km for a single 20 V/m EM pulse). No substantial N(e) changes occur during daytime.

First principles study of hydrogen adsorption on carbon nanowires.

NASA Astrophysics Data System (ADS)

Tapia, Alejandro; Aguilera, Luis; Murrieta, Gabriel; de Coss, Romeo

2007-03-01

Recently has been reported a new type of one-dimensional carbon structures. Carbon nanowires formed by a linear carbon-atom chain inside an armchair (5,5) carbon nanotube has been observed using high-resolution transmission electron microscopy. In the present work we have studied the changes in the electronic structure of a carbon nanowires and (5,5) single-walled carbon nanotubes (SWCN) when a hydrogen atom is adsorbed. We used the Density Functional Theory and the calculations where performed by the pseudopotentials LCAO method (SIESTA code) and the Generalized Gradient Approximation (GGA) for the exchange-correlation potential. We have analyzed the changes in the atomic structure, density of states (LDOS), and the local orbital population. We found charge transfer from the nanotube to the linear chain and the hydrogen atom, the electronic character of the chain and nanotube sub-systems in chain@SWCN is the same that in the corresponding isolated systems, chain or SWCN. But the hydrogen adsorption produced changes in the atomic estructure and the electronic properties. This research was supported by PRIORI-UADY under Grant No. FING-05-004 and Consejo Nacional de Ciencia y Tecnolog'ia (Conacyt) under Grants No. 43830-F and 49985-J.

Effects of Structural Deformation and Tube Chirality on Electronic Conductance of Carbon Nanotubes

NASA Technical Reports Server (NTRS)

Svizhenko, Alexei; Maiti, Amitesh; Anantram, M. P.; Biegel, Bryan A. (Technical Monitor)

2002-01-01

A combination of large scale classical force-field (UFF), density functional theory (DFT), and tight-binding Green's function transport calculations is used to study the electronic properties of carbon nanotubes under the twist, bending, and atomic force microscope (AFM)-tip deformation. We found that in agreement with experiment a significant change in electronic conductance can be induced by AFM-tip deformation of metallic zigzag tubes and by twist deformation of armchair tubes. The effect is explained in terms of bandstructure change under deformation.

Generation of high power sub millimeter radiation using free electron laser

NASA Astrophysics Data System (ADS)

Panwar, J.; Sharma, S. C.; Malik, P.; Yadav, M.; Sharma, R.

2018-03-01

We have developed an analytical formalism to study the emission of high power radiation lying in the sub millimetre range. A relativistic electron beam (REB) is velocity modulated by the pondermotive force exerted by the laser beams. After passing through the drift space, the beam gets density modulated which further interacts with the strong field wiggler and acquires a transverse velocity that couples with the modulated density of the beam in the presence of ion channel which contribute to the non-linear current density which further leads to the emission of the radiation. The output radiation can be modified by changing the wiggler parameters and the energy of the electron beam. The power of the output radiation is found to increase with the modulation. The obtained radiation can be employed for various applications.

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.

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.

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.

Study of the transport parameters of cloud lightning plasmas

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

Chang, Z. S.; Yuan, P.; Zhao, N.

2010-11-15

Three spectra of cloud lightning have been acquired in Tibet (China) using a slitless grating spectrograph. The electrical conductivity, the electron thermal conductivity, and the electron thermal diffusivity of the cloud lightning, for the first time, are calculated by applying the transport theory of air plasma. In addition, we investigate the change behaviors of parameters (the temperature, the electron density, the electrical conductivity, the electron thermal conductivity, and the electron thermal diffusivity) in one of the cloud lightning channels. The result shows that these parameters decrease slightly along developing direction of the cloud lightning channel. Moreover, they represent similar suddenmore » change behavior in tortuous positions and the branch of the cloud lightning channel.« less

The Colour of the Noble Metals.

ERIC Educational Resources Information Center

Poole, R. T.

1983-01-01

Examines the physical basis for colors of noble metals (copper, silver, gold) developed from energy conservation/quantum mechanical view of free electron photoabsorption. Describes production of absorption edges produced by change in density of occupied valence electron states in the d-band, which allows stronger absorption in the visible photon…

Scaling of confinement and profiles in the EXTRAP T2 reversed-field pinch

NASA Astrophysics Data System (ADS)

Welander, A.

1999-01-01

In the EXTRAP T2 reversed-field pinch the diagnostic techniques for the measurement of electron density and temperature include; Thomson scattering which gives values at three radial positions in the core (r/a = 0, 0.28, 0.56), Langmuir probes which give values at the edge (r/a > 0.9) and interferometry which gives a line-averaged density. The empirical scaling of electron density and temperature including profile information with global plasma parameters has been studied. The density profile is subject to large variations, with an average parabolic shape when the density is low and flatter shapes when the density is increased. The change in the profile shape can be attributed to a shift in the penetration length of neutrals from the vicinity of the wall. The temperature scales roughly as I/n1/2 where I is the plasma current and n is the density. The temperature profile is always quite flat with lower variations and there is a tendency for a flatter profile at higher temperatures.

Entire plasmas can be restructured when electrons are emitted from the boundaries

DOE PAGES

Campanell, M. D.

2015-04-14

It is well known that electron emission can restructure the thin sheaths at plasma-facing surfaces. But conventional models assume that the plasma's structure negligibly changes (the “presheath” is still thought to be governed by ion acceleration to the Bohm speed). Here, it is shown by theory and simulation that the presheath can take a fundamentally different structure where the emitted electrons entering the quasineutral region cause numerous changes. As a result, gradients of total plasma density, ion and electron pressures, and electric potential throughout the “inverted” presheath can carry different magnitudes, and opposite signs, from Bohm presheaths.

Possibility of transforming the electronic structure of one species of graphene adatoms into that of another by application of gate voltage: First-principles calculations

NASA Astrophysics Data System (ADS)

Chan, Kevin T.; Lee, Hoonkyung; Cohen, Marvin L.

2011-10-01

Graphene provides many advantages for controlling the electronic structure of adatoms and other adsorbates via gating. Using the projected density of states and charge density obtained from first-principles density-functional periodic supercell calculations, we investigate the possibility of performing “alchemy” of adatoms on graphene, i.e., transforming the electronic structure of one species of adatom into that of another species by application of a gate voltage. Gating is modeled as a change in the number of electrons in the unit cell, with the inclusion of a compensating uniform background charge. Within this model and the generalized gradient approximation to the exchange-correlation functional, we find that such transformations are possible for K, Ca, and several transition-metal adatoms. Gate control of the occupation of the p states of In on graphene is also investigated. The validity of the supercell approximation with uniform compensating charge and the model for exchange and correlation is also discussed.

Experimentally testing the dependence of momentum transport on second derivatives using Gaussian process regression

NASA Astrophysics Data System (ADS)

Chilenski, M. A.; Greenwald, M. J.; Hubbard, A. E.; Hughes, J. W.; Lee, J. P.; Marzouk, Y. M.; Rice, J. E.; White, A. E.

2017-12-01

It remains an open question to explain the dramatic change in intrinsic rotation induced by slight changes in electron density (White et al 2013 Phys. Plasmas 20 056106). One proposed explanation is that momentum transport is sensitive to the second derivatives of the temperature and density profiles (Lee et al 2015 Plasma Phys. Control. Fusion 57 125006), but it is widely considered to be impossible to measure these higher derivatives. In this paper, we show that it is possible to estimate second derivatives of electron density and temperature using a nonparametric regression technique known as Gaussian process regression. This technique avoids over-constraining the fit by not assuming an explicit functional form for the fitted curve. The uncertainties, obtained rigorously using Markov chain Monte Carlo sampling, are small enough that it is reasonable to explore hypotheses which depend on second derivatives. It is found that the differences in the second derivatives of n{e} and T{e} between the peaked and hollow rotation cases are rather small, suggesting that changes in the second derivatives are not likely to explain the experimental results.

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

NASA Technical Reports Server (NTRS)

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

1998-01-01

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

Thermal Peak Management Using Organic Phase Change Materials for Latent Heat Storage in Electronic Applications

PubMed Central

Maxa, Jacob; Novikov, Andrej; Nowottnick, Mathias

2017-01-01

Modern high power electronics devices consists of a large amount of integrated circuits for switching and supply applications. Beside the benefits, the technology exhibits the problem of an ever increasing power density. Nowadays, heat sinks that are directly mounted on a device, are used to reduce the on-chip temperature and dissipate the thermal energy to the environment. This paper presents a concept of a composite coating for electronic components on printed circuit boards or electronic assemblies that is able to buffer a certain amount of thermal energy, dissipated from a device. The idea is to suppress temperature peaks in electronic components during load peaks or electronic shorts, which otherwise could damage or destroy the device, by using a phase change material to buffer the thermal energy. The phase change material coating could be directly applied on the chip package or the PCB using different mechanical retaining jigs.

Magneto-transport study of top- and back-gated LaAlO{sub 3}/SrTiO{sub 3} heterostructures

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

Liu, W., E-mail: W.Liu@unige.ch; Gariglio, S.; Fête, A.

2015-06-01

We report a detailed analysis of magneto-transport properties of top- and back-gated LaAlO{sub 3}/SrTiO{sub 3} heterostructures. Efficient modulation in magneto-resistance, carrier density, and mobility of the two-dimensional electron liquid present at the interface is achieved by sweeping top and back gate voltages. Analyzing those changes with respect to the carrier density tuning, we observe that the back gate strongly modifies the electron mobility while the top gate mainly varies the carrier density. The evolution of the spin-orbit interaction is also followed as a function of top and back gating.

Persistent Charge-Density-Wave Order in Single-Layer TaSe2.

PubMed

Ryu, Hyejin; Chen, Yi; Kim, Heejung; Tsai, Hsin-Zon; Tang, Shujie; Jiang, Juan; Liou, Franklin; Kahn, Salman; Jia, Caihong; Omrani, Arash A; Shim, Ji Hoon; Hussain, Zahid; Shen, Zhi-Xun; Kim, Kyoo; Min, Byung Il; Hwang, Choongyu; Crommie, Michael F; Mo, Sung-Kwan

2018-02-14

We present the electronic characterization of single-layer 1H-TaSe 2 grown by molecular beam epitaxy using a combined angle-resolved photoemission spectroscopy, scanning tunneling microscopy/spectroscopy, and density functional theory calculations. We demonstrate that 3 × 3 charge-density-wave (CDW) order persists despite distinct changes in the low energy electronic structure highlighted by the reduction in the number of bands crossing the Fermi energy and the corresponding modification of Fermi surface topology. Enhanced spin-orbit coupling and lattice distortion in the single-layer play a crucial role in the formation of CDW order. Our findings provide a deeper understanding of the nature of CDW order in the two-dimensional limit.

Canonical angular momentum compression near the Brillouin limit

NASA Astrophysics Data System (ADS)

Jeong, E.; Gilson, E.; Fajans, J.

2000-10-01

Near the Brillouin limit, the angular momentum of a trapped, T=0, pure-electron plasma approaches zero. If the plasma expands axially, its density would appear to drop. However, the plasma's canonical angular momentum is not changed by an axial expansion, so the plasma must stay near the Brillouin limit; thus the plasma's density cannot change when it is expanded. The only way for the plasma density to remain constant as the plasma length increases is for the plasma radius to decrease. Dynamically, this decrease is caused by the polarization drift induced by a small decrease in the density. In this poster we present preliminary experimental evidence demonstrating this radial compression. This work was supported by the ONR.

Electronic structure and magnetic properties of dilute U impurities in metals

NASA Astrophysics Data System (ADS)

Mohanta, S. K.; Cottenier, S.; Mishra, S. N.

2016-05-01

The electronic structure and magnetic moment of dilute U impurity in metallic hosts have been calculated from first principles. The calculations have been performed within local density approximation of the density functional theory using Augmented plane wave+local orbital (APW+lo) technique, taking account of spin-orbit coupling and Coulomb correlation through LDA+U approach. We present here our results for the local density of states, magnetic moment and hyperfine field calculated for an isolated U impurity embedded in hosts with sp-, d- and f-type conduction electrons. The results of our systematic study provide a comprehensive insight on the pressure dependence of 5f local magnetism in metallic systems. The unpolarized local density of states (LDOS), analyzed within the frame work of Stoner model suggest the occurrence of local moment for U in sp-elements, noble metals and f-block hosts like La, Ce, Lu and Th. In contrast, U is predicted to be nonmagnetic in most transition metal hosts except in Sc, Ti, Y, Zr, and Hf consistent with the results obtained from spin polarized calculation. The spin and orbital magnetic moments of U computed within the frame of LDA+U formalism show a scaling behavior with lattice compression. We have also computed the spin and orbital hyperfine fields and a detail analysis has been carried out. The host dependent trends for the magnetic moment, hyperfine field and 5f occupation reflect pressure induced change of electronic structure with U valency changing from 3+ to 4+ under lattice compression. In addition, we have made a detailed analysis of the impurity induced host spin polarization suggesting qualitatively different roles of f-band electrons on moment stability. The results presented in this work would be helpful towards understanding magnetism and spin fluctuation in U based alloys.

The Pulse Response of Electrets to Energetic Ions

DTIC Science & Technology

1988-09-01

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

Thermal conductivity of graphene with defects induced by electron beam irradiation

NASA Astrophysics Data System (ADS)

Malekpour, Hoda; Ramnani, Pankaj; Srinivasan, Srilok; Balasubramanian, Ganesh; Nika, Denis L.; Mulchandani, Ashok; Lake, Roger K.; Balandin, Alexander A.

2016-07-01

We investigate the thermal conductivity of suspended graphene as a function of the density of defects, ND, introduced in a controllable way. High-quality graphene layers are synthesized using chemical vapor deposition, transferred onto a transmission electron microscopy grid, and suspended over ~7.5 μm size square holes. Defects are induced by irradiation of graphene with the low-energy electron beam (20 keV) and quantified by the Raman D-to-G peak intensity ratio. As the defect density changes from 2.0 × 1010 cm-2 to 1.8 × 1011 cm-2 the thermal conductivity decreases from ~(1.8 +/- 0.2) × 103 W mK-1 to ~(4.0 +/- 0.2) × 102 W mK-1 near room temperature. At higher defect densities, the thermal conductivity reveals an intriguing saturation-type behavior at a relatively high value of ~400 W mK-1. The thermal conductivity dependence on the defect density is analyzed using the Boltzmann transport equation and molecular dynamics simulations. The results are important for understanding phonon - point defect scattering in two-dimensional systems and for practical applications of graphene in thermal management.We investigate the thermal conductivity of suspended graphene as a function of the density of defects, ND, introduced in a controllable way. High-quality graphene layers are synthesized using chemical vapor deposition, transferred onto a transmission electron microscopy grid, and suspended over ~7.5 μm size square holes. Defects are induced by irradiation of graphene with the low-energy electron beam (20 keV) and quantified by the Raman D-to-G peak intensity ratio. As the defect density changes from 2.0 × 1010 cm-2 to 1.8 × 1011 cm-2 the thermal conductivity decreases from ~(1.8 +/- 0.2) × 103 W mK-1 to ~(4.0 +/- 0.2) × 102 W mK-1 near room temperature. At higher defect densities, the thermal conductivity reveals an intriguing saturation-type behavior at a relatively high value of ~400 W mK-1. The thermal conductivity dependence on the defect density is analyzed using the Boltzmann transport equation and molecular dynamics simulations. The results are important for understanding phonon - point defect scattering in two-dimensional systems and for practical applications of graphene in thermal management. Electronic supplementary information (ESI) available: Additional thermal conductivity measurements data. See DOI: 10.1039/c6nr03470e

Reconstruction of the ionospheric electron density by geostatistical inversion

NASA Astrophysics Data System (ADS)

Minkwitz, David; van den Boogaart, Karl Gerald; Hoque, Mainul; Gerzen, Tatjana

2015-04-01

The ionosphere is the upper part of the atmosphere where sufficient free electrons exist to affect the propagation of radio waves. Typically, the ionosphere extends from about 50 - 1000 km and its morphology is mainly driven by solar radiation, particle precipitation and charge exchange. Due to the strong ionospheric impact on many applications dealing with trans-ionospheric signals such as Global Navigation Satellite Systems (GNSS) positioning, navigation and remote sensing, the demand for a highly accurate reconstruction of the electron density is ever increasing. Within the Helmholtz Alliance project "Remote Sensing and Earth System Dynamics" (EDA) the utilization of the upcoming radar mission TanDEM-L and its related products are prepared. The TanDEM-L mission will operate in L-band with a wavelength of approximately 24 cm and aims at an improved understanding of environmental processes and ecosystem change, e.g. earthquakes, volcanos, glaciers, soil moisture and carbon cycle. Since its lower frequency compared to the X-band (3 cm) and C-band (5 cm) radar missions, the influence of the ionosphere will increase and might lead to a significant degradation of the radar image quality if no correction is applied. Consequently, our interest is the reconstruction of the ionospheric electron density in order to mitigate the ionospheric delay. Following the ionosphere's behaviour we establish a non-stationary and anisotropic spatial covariance model of the electron density separated into a vertical and horizontal component. In order to estimate the model's parameters we chose a maximum likelihood approach. This approach incorporates GNSS total electron content measurements, representing integral measurements of the electron density between satellite to receiver ray paths, and the NeQuick model as a non-stationary trend. Based on a multivariate normal distribution the spatial covariance model parameters are optimized and afterwards the 3D electron density can be calculated by kriging for arbitrary points or grids of interest.

Role of Excited Nitrogen In The Ionosphere

NASA Astrophysics Data System (ADS)

Campbell, L.; Brunger, M. J.; Cartwright, D. C.; Bolorizadeh, M. A.

2006-12-01

Sunlight photoionises atoms and molecules in the Earth's upper atmosphere, producing ions and photoelectrons. The photoelectrons then produce further ionisation by electron impact. These processes produce the ionosphere, which contains various positive ions, such as NO+, N+, and O+, and an equal density of free electrons. O+(4S) ions are long-lived and so the electron density is determined mainly by the density of O+(4S). This density is dependent on ambipolar diffusion and on loss processes, which are principally reactions with O2 and N2. The reaction with N2 is known to be strongly dependent on the vibrational state of N2 but the rate constants are not well determined for the ionosphere. Vibrational excitation of N2 is produced by direct excitation by thermal electrons and photoelectrons and by cascade from the excited states of N2 that are produced by photoelectron impact. It can also be produced by a chemical reaction and by vibrational-translational transitions. The vibrational excitation is lost by deexcitation by electron impact, by step-wise quenching in collisions with O atoms, and in the reaction with O+(4S). The distribution of vibrational levels is rearranged by vibrational-vibrational transitions, and by molecular diffusion vertically in the atmosphere. A computational model that includes these processes and predicts the electron density as a function of height in the ionosphere is described. This model is a combination of a "statistical equilibrium" calculation, which is used to predict the populations of the excited states of N2, and a time-step calculation of the atmospheric reactions and processes. The latter includes a calculation of photoionisation down through the atmosphere as a function of time of day and solar activity, and calculations at 0.1 s intervals of the changing densities of positive ions, electrons and N2 in the different vibrational levels. The validity of the model is tested by comparison of the predicted electron densities with the International Reference Ionosphere (IRI) of electron density measurements. The contribution of various input parameters can be investigated by their effect on the accuracy of the calculated electron densities. Here the effects of two different sets of rate constants for the reaction of vibrationally excited N2 with O+(4S) are investigated. For reference, predictions using the different sets are compared with laboratory measurements. Then the effect of using the different sets in the computational model of the ionosphere is investigated. It is shown that one set gives predictions of electron densities that are in reasonable agreement with the IRI, while the other set does not. Both sets result in underestimation of the electron density at the height of the peak electron density in the atmosphere, suggesting that either the amount of vibrational excitation or the rate constants may be overestimated. Our comparison is made for two cases with different conditions, to give an indication of the limitations of the atmospheric modeling and also insight into ways in which the sets of rate constants may be deficient.

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.

Study of electronic and magnetic properties of h-BN on Ni surfaces: A DFT approach

NASA Astrophysics Data System (ADS)

Sahoo, M. R.; Sahu, S.; Kushwaha, A. K.; Nayak, S.

2018-04-01

Hexagonal boron nitride (h-BN) is a promising material for implementation in spintronics due to large band gap, low spin-orbit coupling, and a small lattice mismatch to graphene and close-packedsurfaces of fcc-Ni(111). Electronic and magnetic properties of single layer hexagonal Boron Nitride (h-BN) on Ni (111) surface have been studied with density functional calculation. Since lattice constants of nickel surfaces are very close to that of h-BN, nickel acts as a good substrate. We found that the interaction between 2Pz - 3dz2 orbitals leads to change in electronic band structure as well as density of states which results spin polarization in h-BN.

Edge localized mode characteristics during edge localized mode mitigation by supersonic molecular beam injection in Korea Superconducting Tokamak Advanced Research

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

Lee, H. Y.; Hong, J. H.; Jang, J. H.

It has been reported that supersonic molecular beam injection (SMBI) is an effective means of edge localized mode (ELM) mitigation. This paper newly reports the changes in the ELM, plasma profiles, and fluctuation characteristics during ELM mitigation by SMBI in Korea Superconducting Tokamak Advanced Research. During the mitigated ELM phase, the ELM frequency increased by a factor of 2–3 and the ELM size, which was estimated from the D{sub α} amplitude, the fractional changes in the plasma-stored energy and the line-averaged electron density, and divertor heat flux during an ELM burst, decreased by a factor of 0.34–0.43. Reductions in themore » electron and ion temperatures rather than in the electron density were observed during the mitigated ELM phase. In the natural ELM phase, frequency chirping of the plasma fluctuations was observed before the ELM bursts; however, the ELM bursts occurred without changes in the plasma fluctuation frequency in the mitigated ELM phase.« less

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.

The polar ionosphere of venus near the terminator from early pioneer venus orbiter radio occultations.

PubMed

Kliore, A J; Woo, R; Armstrong, J W; Patel, I R; Croft, T A

1979-02-23

Fourteen profiles of electron density in the ionosphere of Venus were obtainecd by the dual-frequency radio occulation method with the Pioneer Venus orbiter between 5 and 30 December 1978. The solar zenith angles for these measurements were between about 85 degrees and 92 degrees , and the latitudes ranged from about 81 degrees to 88 degrees (ecliptic north). In addition to the expected decreasein peak electron density from about 1.5 x 10(3) to 0.5 x 10(3) per cubic centimeter with increasing solar zenith angle, a region of almost constant electron density above about 250 kilometers was observed. The ionopause height varies from about 300 to 700 kilometers and seems to be influenced by diurnal changes in solar wind conditions. The structures of the profiles are consistent with models in which O(2)(+) dominates near the ionization peak and is replaced by O(+) at higher altitudes.

Amplitude fluctuations driven by the density of electron pairs within nanosize granular structures inside strongly disordered superconductors: evidence for a shell-like effect.

PubMed

Ghosh, Sanjib; Mandal, Sudhansu S

2013-11-15

Motivated by the recent observation of the shell effect in a nanoscale pure superconductor by Bose et al. [Nat. Mater. 9, 550 (2010)], we explore the possible shell-like effect in a strongly disordered superconductor as it is known to produce nanosize superconducting puddles (SPs). We find a remarkable change in the texture of the pairing amplitudes that is responsible for forming the SP, upon monotonic tuning of the average electron density, , and keeping the disorder landscape unaltered. Both the spatially averaged pairing amplitude and the quasiparticle excitation gap oscillate with . This oscillation is due to a rapid change in the low-lying quasiparticle energy spectra and thereby a change in the shapes and positions of the SPs. We establish a correlation between the formation of SPs and the shell-like effect. The experimental consequences of our theory are also discussed.

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

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

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

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

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

PubMed

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

2017-03-21

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

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

DOE PAGES

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

2017-03-16

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

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.

Spatial and Time Dynamics of Non-Linear Vortices in Plasma Lens for High-Current Ion Beam Focusing

NASA Astrophysics Data System (ADS)

Goncharov, Alexei A.; Maslov, Vasyl I.; Onishchenko, Ivan N.; Tretyakov, Vitalij N.

2002-11-01

It is known from numerical simulation (see, for example, [1]) and from experiments (see, for example, [2]), that an electron density bunches as discrete vortices are long - living structures in vacuum. However, in laboratory experiments [2] it has been shown that the vortices are changed faster, when they are submersed in electrons, distributed around them. The charged plasma lens intended for a focussing of high-current ion beams, has the same crossed configuration of a radial electrical and longitudinal magnetic field [3], as only electron plasma. In this lens the vortical turbulence is excited [3]. The vortex - bunch and vortex - hole are rotated in the inverse directions in system of their rest. The instability development in initially homogeneous plasma causes that the vortices are excited by pairs. Namely, if the vortex - bunch of electrons is generated, near the vortex - hole of electrons is also generated. It is shown, that in nonuniform plasma the vortices behave is various in time. Namely, the vortex - bunch goes to area of larger electron density, and the vortex - hole goes to area of smaller electron density. The speed of the vortex - hole is less than speed of the vortex - bunch. It is shown, that the electron vortices, generated in the plasma lens, can result in to formation of spiral distribution of electron density. The physical mechanism of coalescence of electron vortices - bunches is proposed. 1.Driscoll C.F. et al. Plasma Phys. Contr. Fus. Res. 3 (1989) 507. 2.Kiwamoto Y. et al. Non-neutral plasma physics. Princeton. 1999. P. 99-105. 3.Goncharov A. et al. Plasma Phys. Rep. 20 (1994) 499.

First principles study of NH3 adsorption on carbon nanowires

NASA Astrophysics Data System (ADS)

Tapia, Jorge-Alejandro; Sanchez, Alvaro-Daniel; Acosta, Cesar; Canto, Gabriel

2009-03-01

Recently has been reported a new type of one-dimensional carbon structures. Carbon nanowires formed by a linear carbon-atom chain inside an armchair (5,5) carbon nanotube has been observed using high-resolution transmission electron microscopy. Theoretical and experimental studies of the NH3 adsorption in the carbon nanotubes report changes in the electronic properties of the carbon nanotubes. In the present work we have studied the electronic and structure properties of carbon nanowires (chain@SWCNT) when NH3 atoms are adsorbed. We used the Density Functional Theory and the calculations where performed by the pseudopotentials LCAO method (SIESTA code) and the Generalized Gradient Approximation (GGA) for the exchange-correlation potential. We have analyzed the changes in the atomic structure and density of states (DOS). We found that the electronic character of the carbon chain of the chain@SWCNT system, can be modulate by NH3 adsorption. This research was supported by SEP under Grant No. PROMEP/103.5/07/2595 and the Consejo Nacional de Ciencia y Tecnolog'ia (Conacyt) under Grants No. 82497 and 60534.

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

Observations of solar wind ion charge exchange in the comet Halley coma

NASA Technical Reports Server (NTRS)

Fuselier, S. A.; Shelley, E. G.; Goldstein, B. E.; Goldstein, R.; Neugebauer, M.; Ip, W.-H.; Balsiger, H.; Reme, H.

1991-01-01

Giotto Ion Mass Spectrometer/High Energy Range Spectrometer (IMS/HERS) observations of solar wind ions show charge exchange effects and solar wind compositional changes in the coma of comet Halley. As the comet was approached, the He(++) to proton density ratio increased until about 1 hour before closest approach after which time it decreased. Abrupt increases in this ratio were also observed in the beginning and near the end of the so-called Mystery Region (8.6 - 5.5(10)(exp 5) km from the comet along the spacecraft trajectory). These abrupt increases in the density ratio were well correlated with enhanced fluxes of keV electrons as measured by the Giotto plasma electron spectrometer. The general increase and then decrease of the He(++) to proton density ratio is quantitatively consistent with a combination of the addition of protons of cometary origin to the plasma and loss of plasma through charge exchange of protons and He(++). In general agreement with the solar wind proton and He(++) observations, solar wind oxygen and carbon ions were observed to charge exchange from higher to lower charge states with decreasing distance to the comet. The more abrupt increases in the He(++) to proton and the He(++) to O(6+) density ratios in the mystery region require a change in the solar wind ion composition in this region while the correlation with energetic electrons indicates processes associated with the comet.

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.

Density functional theory study on the ionization potentials and electron affinities of thymine-formamide complexes

NASA Astrophysics Data System (ADS)

Sun, Haitao; Tang, Ke; Li, Yanmin; Su, Chunfang; Zhou, Zhengyu; Wang, Zhizhong

The effect of hydrogen bond interactions on ionization potentials (IPs) and electron affinities (EAs) of thymine-formamide complexes (T-F) have been investigated employing the density functional theory B3LYP at 6-311++G(d, p) basis set level. All complexes experience a geometrical change on either electron detachment or attachment, and the change might be facilitated or hindered according to the strength of the hydrogen-bonding interaction involved. The strength of hydrogen bonds presents an opposite changing trend on the two processes. A more important role that H-bonding interaction plays in the process of electron attachment than in the process of electron detachment can be seen by a comparison of the IPs and EAs of complexes with that of isolated thymine. Futhermore, the EAs of isolated thymine are in good agreement with the experimental values (AEA is 0.79 eV, VEA is -0.29 eV [Wetmore et al., Chem Phys Lett 2000, 322, 129]). The calculated total NPA charge distributions reveal that nearly all the negative charges locate on thymine monomer in the anions and even in the cationic states, there are a few negative charges on thymine monomer. An analysis of dissociation energies predicts the processes T-F+→ T++ F and T-F- → T- + F to be the most energetically favorable for T-F+ and T-F-, respectively. Content:text/plain; charset="UTF-8"

Superfluid phase stiffness in electron doped superconducting Gd-123

NASA Astrophysics Data System (ADS)

Das, P.; Ghosh, Ajay Kumar

2018-05-01

Current-voltage characteristics of Ce substituted Gd-123 superconductor exhibits nonlinearity below a certain temperature below the critical temperature. An exponent is extracted using the nonlinearity of current-voltage relation. Superfluid phase stiffness has been studied as a function of temperature following the Ambegaokar-Halperin-Nelson-Siggia (AHNS) theory. Phase stiffness of the superfluid below the superconducting transition is found to be sensitive to the change in the carrier concentration in superconducting system. There may be a crucial electron density which affects superfluid stiffness strongly. Electron doping is found to be effective even if the coupling of the superconducting planes is changed.

Effect of magnetic ion Ni doping for Cu in the CuO 2 plane on electronic structure and superconductivity on Y123 cuprate

NASA Astrophysics Data System (ADS)

Cao, Shixun; Li, Pinglin; Cao, Guixin; Zhang, Jincang

2003-05-01

The YBa2Cu3-xNixO7-δ with x=0-0.4 have been studied using positron annihilation technique. The changes of positron annihilation parameters with the Ni substitution concentration x are given. From the change of electronic density ne and Tc, it would prove that the localized carriers (electron and hole) in Cu-O chain and CuO2 planes have enormous influence on superconductivity by affecting charge transfer between the reservoir layer and CuO2 planes.

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.

Control of magnetism in Co by an electric field

NASA Astrophysics Data System (ADS)

Chiba, D.; Ono, T.

2013-05-01

In this paper, we review the recent experimental developments on electric-field switching of ferromagnetism in ultra-thin Co films. The application of an electric field changes the electron density at the surface of the Co film, which results in modulation of its Curie temperature. A capacitor structure consisting of a gate electrode, a solid-state dielectric insulator and a Co bottom electrode is used to observe the effect. To obtain a larger change in the electron density, we also fabricated an electric double-layer capacitor structure using an ionic liquid. A large change in the Curie temperature of ∼100 K across room temperature is achieved with this structure. The application of the electric field influences not only the Curie temperature but also the domain-wall motion. A change in the velocity of a domain wall prepared in a Co micro-wire of more than one order of magnitude is observed. Possible mechanisms to explain the above-mentioned electric-field effects in Co ultra-thin films are discussed.

Study of electromagnetic wave scattering from an inhomogeneous plasma layer using Green's function volume integral equation method

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

Soltanmoradi, Elmira; Shokri, Babak, E-mail: b-shokri@sbu.ac.ir; Laser and Plasma Research Institute, Shahid Beheshti University, G. C., Evin, Tehran 19839-63113

Gigahertz electromagnetic wave scattering from an inhomogeneous collisional plasma layer with bell-like and Epstein electron density distributions is studied by the Green's function volume integral equation method to find the reflectance, transmittance, and absorbance coefficients of this inhomogeneous plasma. Also, the effects of the frequency of the electromagnetic wave, plasma parameters, such as collision frequency, electron density, and plasma thickness, and the effects of the profile of the electron density on the electromagnetic wave scattering from this plasma slab are investigated. According to the results, when the electron density, collision frequency, and plasma thickness are increased, collisional absorbance is enhanced,more » and as a result, the absorbance bandwidth of plasma is broadened. Moreover, this broadening is more evident for plasma with bell-like electron density profile. Also, the bandwidth of the frequency and the range of pressure in which plasma behaves as a good reflector are determined in this article. According to the results, the bandwidth of the frequency is decreased for thicker plasma with bell-like profile, while it does not vary for a different plasma thickness with Epstein profile. Moreover, the range of the pressure is decreased for bell-like profile in comparison with Epstein profile. Furthermore, due to the sharp inhomogeneity of the Epstein profile, the coefficients of plasma that are uniform for plasma with bell-like profile are changed for plasma with Epstein profile, and some perturbations are seen.« less

Critical thickness for the two-dimensional electron gas in LaTiO3/SrTiO3 superlattices

NASA Astrophysics Data System (ADS)

You, Jeong Ho; Lee, Jun Hee

2013-10-01

Transport dimensionality of Ti d electrons in (LaTiO3)1/(SrTiO3)N superlattices has been investigated using density functional theory with local spin-density approximation + U method. Different spatial distribution patterns have been found between Ti t2g orbital electrons. The dxy orbital electrons are highly localized near interfaces due to the potentials by positively charged LaO layers, while the degenerate dyz and dxz orbital electrons are more distributed inside SrTiO3 insulators. For N ≥ 3 unit cells (u.c.), the Ti dxy densities of state exhibit the staircaselike increments, which appear at the same energy levels as the dxy flat bands along the Γ-Z direction in band structures. The kz-independent discrete energy levels indicate that the electrons in dxy flat bands are two-dimensional electron gases (2DEGs) which can transport along interfaces, but they cannot transport perpendicularly to interfaces due to the confinements in the potential wells by LaO layers. Unlike the dxy orbital electrons, the dyz and dxz orbital electrons have three-dimensional (3D) transport characteristics, regardless of SrTiO3 thicknesses. The 2DEG formation by dxy orbital electrons, when N ≥ 3 u.c., indicates the existence of critical SrTiO3 thickness where the electron transport dimensionality starts to change from 3D to 2D in (LaTiO3)1/(SrTiO3)N superlattices.

Strides made in understanding space weather at Earth

NASA Astrophysics Data System (ADS)

Buonsanto, M. J.; Fuller-Rowell, T. J.

Disturbances on the Sun can produce dramatic effects in the space environment surrounding the Earth. Energetic particle effects become more intense and pose a hazard to astronauts and damage spacecraft electronics; satellite lifetimes are shortened by increased atmospheric drag, and communications and navigation are disrupted by the changing plasma environment.“Space weather” has become the modern idiom for these effects, and periods of high activity are called geomagnetic storms. During a storm the ionosphere can be severely altered. A typical episode may reveal either a large decrease (negative phase) or increase (positive phase) in the normal daily peak ion density (NmF2) or total electron content (TEC). These changes in ion density are sometimes called ionospheric storms, and often persist for more than a day after a period of high geomagnetic activity.

Structural and vibrational properties of solid nitromethane under high pressure by density functional theory.

PubMed

Liu, Hong; Zhao, Jijun; Wei, Dongqing; Gong, Zizheng

2006-03-28

The structural, vibrational, and electronic properties of solid nitromethane under hydrostatic pressure of up to 20 GPa have been studied using density functional theory. The changes of cell volume, the lattice constants, and the molecular geometry of solid nitromethane under hydrostatic loading are examined, and the bulk modulus B0 and its pressure derivative B0' are fitted from the volume-pressure relation. Our theoretical results are compared with available experiments. The change of electron band gap of nitromethane under high pressure is also discussed. Based on the optimized crystal structures, the vibrational frequencies for the internal and lattice modes of the nitromethane crystal at ambient and high pressures are computed, and the pressure-induced frequency shifts of these modes are discussed.

On the Role of Solar Wind Discontinuities in the ULF Power Spectral Density at the Earth's Outer Radiation Belt: a Case Study

NASA Astrophysics Data System (ADS)

Lago, A.; Alves, L. R.; Braga, C. R.; Mendonca, R. R. S.; Jauer, P. R.; Medeiros, C.; Souza, V. M. C. E. S.; Mendes, O., Jr.; Marchezi, J.; da Silva, L.; Vieira, L.; Rockenbach, M.; Sibeck, D. G.; Kanekal, S. G.; Baker, D. N.; Wygant, J. R.; Kletzing, C.

2016-12-01

The solar wind incident upon the Earth's magnetosphere can produce either enhancement, depletion or no change in the flux of relativistic electrons at the outer radiation belt. During geomagnetic storms progress, solar wind parameters may change significantly, and occasionally relativistic electron fluxes at the outer radiation belt show dropouts in a range of energy and L-shells. Wave-particle interactions observed within the Van Allen belts have been claimed to play a significant role in energetic particle flux changes. The relation between changes on the solar wind parameters and the radiation belt is still a hot topic nowadays, particularly the role played by the solar wind on sudden electron flux decreases. The twin satellite Van Allen Probes measured a relativistic electron flux dropout concurrent to broad band Ultra-low frequency (ULF) waves, i.e. from 1 mHz to 10 Hz, on October 2, 2013. Magnetic field and plasma data from both ACE and WIND satellites allowed the characterization of this event as being an interplanetary coronal mass ejection in conjunction with shock. The interaction of this event with the Earth's magnetosphere was modeled using a global magnetohydrodynamic simulation and the magnetic field perturbation deep in magnetosphere could be analyzed from the model outputs. Results show the contribution of time-varying solar wind parameters to the generation of ULF waves. The power spectral densities, as a function of L-shell, were evaluated considering changes in the input parameters, e.g. magnitude and duration of dynamic pressure and magnetic field. The modeled power spectral densities are compared with Van Allen Probes data. The results provide us a clue on the solar wind characteristics that might be able to drive ULF waves in the inner magnetosphere, and also which wave modes are expected to be excited under a specific solar wind driving.

A comparison of electronic heterodyne moire deflectometry and electronic heterodyne holographic interferometry for flow measurements

NASA Technical Reports Server (NTRS)

Decker, A. J.; Stricker, J.

1985-01-01

Electronic heterodyne moire deflectometry and electronic heterodyne holographic interferometry are compared as methods for the accurate measurement of refractive index and density change distributions of phase objects. Experimental results are presented to show that the two methods have comparable accuracy for measuring the first derivative of the interferometric fringe shift. The phase object for the measurements is a large crystal of KD*P, whose refractive index distribution can be changed accurately and repeatably for the comparison. Although the refractive index change causes only about one interferometric fringe shift over the entire crystal, the derivative shows considerable detail for the comparison. As electronic phase measurement methods, both methods are very accurate and are intrinsically compatible with computer controlled readout and data processing. Heterodyne moire is relatively inexpensive and has high variable sensitivity. Heterodyne holographic interferometry is better developed, and can be used with poor quality optical access to the experiment.

Roles of whistler mode waves and magnetosonic waves in changing the outer radiation belt and the slot region

NASA Astrophysics Data System (ADS)

Li, L. Y.; Yu, J.; Cao, J. B.; Yang, J. Y.; Li, X.; Baker, D. N.; Reeves, G. D.; Spence, H.

2017-05-01

Using the Van Allen Probe long-term (2013-2015) observations and quasi-linear simulations of wave-particle interactions, we examine the combined or competing effects of whistler mode waves (chorus or hiss) and magnetosonic (MS) waves on energetic (<0.5 MeV) and relativistic (>0.5 MeV) electrons inside and outside the plasmasphere. Although whistler mode chorus waves and MS waves can singly or jointly accelerate electrons from the hundreds of keV energy to the MeV energy in the low-density trough, most of the relativistic electron enhancement events are best correlated with the chorus wave emissions outside the plasmapause. Inside the plasmasphere, intense plasmaspheric hiss can cause the net loss of relativistic electrons via persistent pitch angle scattering, regardless of whether MS waves were present or not. The intense hiss waves not only create the energy-dependent electron slot region but also remove a lot of the outer radiation belt electrons when the expanding dayside plasmasphere frequently covers the outer zone. Since whistler mode waves (chorus or hiss) can resonate with more electrons than MS waves, they play dominant roles in changing the outer radiation belt and the slot region. However, MS waves can accelerate the energetic electrons below 400 keV and weaken their loss inside the plasmapause. Thus, MS waves and plasmaspheric hiss generate different competing effects on energetic and relativistic electrons in the high-density plasmasphere.

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

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.

Effects of mechanical strain on the performance of germanene sheets: Strength, failure behavior, and electronic structure

NASA Astrophysics Data System (ADS)

Ding, Ning; Wang, Huan; Liu, Long; Guo, Weimin; Chen, Xiangfeng; Wu, Chi-Man Lawrence

2018-02-01

As a two-dimensional material with a low-buckling structure, germanene has attracted considerable interest because of its excellent physical properties, such as massless Dirac fermions and quantum spin Hall effect. The mechanical characteristics of germanene are of the utmost importance when one is assessing its viability for nanodevices, especially for ones with defects. In this work, the stabilities, mechanical properties, and changes in electronic properties under mechanical strain for both pristine and defective germanene sheets were studied and analyzed with use of density functional theory. The mechanical properties of defect-free germanene exhibited obvious anisotropy along different directions. The mechanical properties of germanene sheets exhibited high sensitivity to the defect parameters, such as the linear density of vacancies, the width of the cracks, and the inflection angles caused by the grain boundaries. In addition, the applied mechanical strain changed the electronic properties of germanene to a large extent. The information obtained will be useful for the understanding and potential application of germanene.

Investigation of an electronic image enhancer for radiographs

NASA Technical Reports Server (NTRS)

Vary, A.

1972-01-01

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

Investigation of an electronic image enhancer for radiographs.

NASA Technical Reports Server (NTRS)

Vary, A.

1972-01-01

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

[Research on the identification method of LTE condition in the laser-induced plasma].

PubMed

Fan, Juan-juan; Huang, Dan; Wang, Xin; Zhang, Lei; Ma, Wei-guang; Dong, Lei; Yin, Wang-bao; Jia, Suo-tang

2014-12-01

Because of the poor accuracy of the commonly used Boltzmann plot method and double-line method, the Boltzmann-Maxwell distribution combined with the Saha-Eggert formula is proposed to improve the measurement accuracy of the plasma temperature; the simple algorithm for determining the linewidth of the emission line was established according to the relationship between the area and the peak value of the Gaussian formula, and the plasma electron density was calculated through the Stark broadening of the spectral lines; the method for identifying the plasma local thermal equilibrium (LTE) condition was established based on the McWhirter criterion. The experimental results show that with the increase in laser energy, the plasma temperature and electron density increase linearly; when the laser energy changes within 127~510 mJ, the plasma electron density changes in the range of 1.30532X10(17)~1.87322X10(17) cm(-3), the plasma temperature changes in the range of 12586~12957 K, and all the plasma generated in this experiment meets the LTE condition threshold according to the McWhirter criterion. For element Al, there exist relatively few observable lines at the same ionization state in the spectral region of the spectrometer, thus it is unable to use the Boltzmann plane method to calculate temperature. One hundred sets of Al plasma spectra were used for temperature measurement by employing the Saha-Boltzmann method and the relative standard deviation (RSD) value is 0.4%, and compared with 1.3% of the double line method, the accuracy has been substantially increased. The methods proposed can be used for rapid plasma temperature and electron density calculation, the LTE condition identification, and are valuable in studies such as free calibration, spectral effectiveness analysis, spectral temperature correction, the best collection location determination, LTE condition distribution in plasma, and so on.

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.

Surface State Density Determines the Energy Level Alignment at Hybrid Perovskite/Electron Acceptors Interfaces.

PubMed

Zu, Fengshuo; Amsalem, Patrick; Ralaiarisoa, Maryline; Schultz, Thorsten; Schlesinger, Raphael; Koch, Norbert

2017-11-29

Substantial variations in the electronic structure and thus possibly conflicting energetics at interfaces between hybrid perovskites and charge transport layers in solar cells have been reported by the research community. In an attempt to unravel the origin of these variations and enable reliable device design, we demonstrate that donor-like surface states stemming from reduced lead (Pb 0 ) directly impact the energy level alignment at perovskite (CH 3 NH 3 PbI 3-x Cl x ) and molecular electron acceptor layer interfaces using photoelectron spectroscopy. When forming the interfaces, it is found that electron transfer from surface states to acceptor molecules occurs, leading to a strong decrease in the density of ionized surface states. As a consequence, for perovskite samples with low surface state density, the initial band bending at the pristine perovskite surface can be flattened upon interface formation. In contrast, for perovskites with a high surface state density, the Fermi level is strongly pinned at the conduction band edge, and only minor changes in surface band bending are observed upon acceptor deposition. Consequently, depending on the initial perovskite surface state density, very different interface energy level alignment situations (variations over 0.5 eV) are demonstrated and rationalized. Our findings help explain the rather dissimilar reported energy levels at interfaces with perovskites, refining our understanding of the operating principles in devices comprising this material.

Macromolecular refinement by model morphing using non-atomic parameterizations.

PubMed

Cowtan, Kevin; Agirre, Jon

2018-02-01

Refinement is a critical step in the determination of a model which explains the crystallographic observations and thus best accounts for the missing phase components. The scattering density is usually described in terms of atomic parameters; however, in macromolecular crystallography the resolution of the data is generally insufficient to determine the values of these parameters for individual atoms. Stereochemical and geometric restraints are used to provide additional information, but produce interrelationships between parameters which slow convergence, resulting in longer refinement times. An alternative approach is proposed in which parameters are not attached to atoms, but to regions of the electron-density map. These parameters can move the density or change the local temperature factor to better explain the structure factors. Varying the size of the region which determines the parameters at a particular position in the map allows the method to be applied at different resolutions without the use of restraints. Potential applications include initial refinement of molecular-replacement models with domain motions, and potentially the use of electron density from other sources such as electron cryo-microscopy (cryo-EM) as the refinement model.

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.

Density functional perturbational orbital theory of spin polarization in electronic systems. II. Transition metal dimer complexes.

PubMed

Seo, Dong-Kyun

2007-11-14

We present a theoretical scheme for a semiquantitative analysis of electronic structures of magnetic transition metal dimer complexes within spin density functional theory (DFT). Based on the spin polarization perturbational orbital theory [D.-K. Seo, J. Chem. Phys. 125, 154105 (2006)], explicit spin-dependent expressions of the spin orbital energies and coefficients are derived, which allows to understand how spin orbitals form and change their energies and shapes when two magnetic sites are coupled either ferromagnetically or antiferromagnetically. Upon employment of the concept of magnetic orbitals in the active-electron approximation, a general mathematical formula is obtained for the magnetic coupling constant J from the analytical expression for the electronic energy difference between low-spin broken-symmetry and high-spin states. The origin of the potential exchange and kinetic exchange terms based on the one-electron picture is also elucidated. In addition, we provide a general account of the DFT analysis of the magnetic exchange interactions in compounds for which the active-electron approximation is not appropriate.

A radio source occultation experiment with comet Austin 1982g, with unusual results

NASA Technical Reports Server (NTRS)

De Pater, I.; Ip, W.-H.

1984-01-01

A radio source occultation by comet Austin 1982g was observed on September 15-16, 1982. A change in the apparent position of 1242 + 41 by 1.3 arcsec occurred when the source was 220,000 km away from the cometary ion tail. If this change was due to refraction by the cometary plasma, it indicates an electron density of the plasma of about 10,000/cu cm. When the radio source was on the other side of the plasma tail, at a distance of 230,000 km, the position angle of the electric vector of the radio source changed gradually over about 140 deg within two hours. This observation cannot be explained in terms of ionospheric Faraday rotation, and results from either an intrinsic change in the radio source or Faraday rotation in the cometary plasma due to a change in the direction and/or strength of the magnetic field. In the latter case, the cometary coma must have an electron density and a magnetic field strength orders of magnitude larger than current theories predict.

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.

Quantitative analysis of intermolecular interactions in orthorhombic rubrene

DOE PAGES

Hathwar, Venkatesha R.; Sist, Mattia; Jørgensen, Mads R. V.; ...

2015-08-14

Rubrene is one of the most studied organic semiconductors to date due to its high charge carrier mobility which makes it a potentially applicable compound in modern electronic devices. Previous electronic device characterizations and first principles theoretical calculations assigned the semiconducting properties of rubrene to the presence of a large overlap of the extended π-conjugated core between molecules. We present here the electron density distribution in rubrene at 20 K and at 100 K obtained using a combination of high-resolution X-ray and neutron diffraction data. The topology of the electron density and energies of intermolecular interactions are studied quantitatively. Specifically,more » the presence of C π...C πinteractions between neighbouring tetracene backbones of the rubrene molecules is experimentally confirmed from a topological analysis of the electron density, Non-Covalent Interaction (NCI) analysis and the calculated interaction energy of molecular dimers. A significant contribution to the lattice energy of the crystal is provided by H—H interactions. The electron density features of H—H bonding, and the interaction energy of molecular dimers connected by H—H interaction clearly demonstrate an importance of these weak interactions in the stabilization of the crystal structure. Finally, the quantitative nature of the intermolecular interactions is virtually unchanged between 20 K and 100 K suggesting that any changes in carrier transport at these low temperatures would have a different origin. The obtained experimental results are further supported by theoretical calculations.« less

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

Migunov, V., E-mail: v.migunov@fz-juelich.de; Dunin-Borkowski, R. E.; London, A.

The one-dimensional charge density distribution along an electrically biased Fe atom probe needle is measured using a model-independent approach based on off-axis electron holography in the transmission electron microscope. Both the mean inner potential and the magnetic contribution to the phase shift are subtracted by taking differences between electron-optical phase images recorded with different voltages applied to the needle. The measured one-dimensional charge density distribution along the needle is compared with a similar result obtained using model-based fitting of the phase shift surrounding the needle. On the assumption of cylindrical symmetry, it is then used to infer the three-dimensional electricmore » field and electrostatic potential around the needle with ∼10 nm spatial resolution, without needing to consider either the influence of the perturbed reference wave or the extension of the projected potential outside the field of view of the electron hologram. The present study illustrates how a model-independent approach can be used to measure local variations in charge density in a material using electron holography in the presence of additional contributions to the phase, such as those arising from changes in mean inner potential and specimen thickness.« less

Increased electron temperature turbulence during suppression of edge localized mode by resonant magnetic perturbations in the DIII-D tokamak [Increased electron temperature turbulence during edge localized mode (ELM) suppression by resonant magnetic perturbations (RMPs) in the DIII-D tokamak

DOE PAGES

Sung, Choongki; Wang, G.; Rhodes, Terry L.; ...

2017-11-16

We report the first observation of increased edge electron temperature turbulence correlated with changes in gradients and the ELM suppression time which occurs after the application of resonant magnetic perturbations (RMP) on DIII-D H-mode plasmas. This increase (T ~ e/T e approximately doubles) occurs in the region extending from the top of the pedestal outward to the upper part of the edge steep gradient region. This is significant as it is consistent with increased turbulence driven transport potentially replacing some part of the edge localized mode (ELM) driven transport. However, temperature turbulence does not change with the initial RMP applicationmore » while ELMs are still present, indicating the turbulence changes are not causative in the development of ELM suppression or initial profile evolution with RMP – but rather a response to these effects. This temperature turbulence is broadband and long wavelength, k θρ s < 0.5, where k θ = poloidal wavenumber, ρ s = ion sound gyroradius. As has been reported previously, long wavelength density turbulence (k θρ s < 1.0) in the same location also increases after ELMs were suppressed by the RMP. Since the decrease of the density starts nearly immediately with RMP application, these results suggest that the so-called RMP “density pump-out” is not linked to these long wavelength turbulent transport changes. Comparison with linear stability analysis finds both consistencies and inconsistencies in this important region.« less

Increased electron temperature turbulence during suppression of edge localized mode by resonant magnetic perturbations in the DIII-D tokamak [Increased electron temperature turbulence during edge localized mode (ELM) suppression by resonant magnetic perturbations (RMPs) in the DIII-D tokamak

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

Sung, Choongki; Wang, G.; Rhodes, Terry L.

We report the first observation of increased edge electron temperature turbulence correlated with changes in gradients and the ELM suppression time which occurs after the application of resonant magnetic perturbations (RMP) on DIII-D H-mode plasmas. This increase (T ~ e/T e approximately doubles) occurs in the region extending from the top of the pedestal outward to the upper part of the edge steep gradient region. This is significant as it is consistent with increased turbulence driven transport potentially replacing some part of the edge localized mode (ELM) driven transport. However, temperature turbulence does not change with the initial RMP applicationmore » while ELMs are still present, indicating the turbulence changes are not causative in the development of ELM suppression or initial profile evolution with RMP – but rather a response to these effects. This temperature turbulence is broadband and long wavelength, k θρ s < 0.5, where k θ = poloidal wavenumber, ρ s = ion sound gyroradius. As has been reported previously, long wavelength density turbulence (k θρ s < 1.0) in the same location also increases after ELMs were suppressed by the RMP. Since the decrease of the density starts nearly immediately with RMP application, these results suggest that the so-called RMP “density pump-out” is not linked to these long wavelength turbulent transport changes. Comparison with linear stability analysis finds both consistencies and inconsistencies in this important region.« less

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

C. BARNES

Electron cyclotron emission (ECE) has been employed as a standard electron temperature profile diagnostic on many tokamaks and stellarators, but most magnetically confined plasma devices cannot take advantage of standard ECE diagnostics to measure temperature. They are either overdense, operating at high density relative to the magnetic field (e.g. {omega}{sub pe} >> {Omega}{sub ce} in a spherical torus) or they have insufficient density and temperature to reach the blackbody condition ({tau} > 2). Electron Bernstein waves (EBWs) are electrostatic waves which can propagate in overdense plasmas and have a high optical thickness at the electron cyclotron resonance layers, as amore » result of their large K{sub i}. This talk reports on measurements of EBW emission on the CDX-U spherical torus, where B{sub 0} {approx} 2 kG, {approx} 10{sup 13} cm{sup -3} and T{sub e} {approx} 10 - 200 eV. Results will be presented for both direct detection of EBWs and for mode-converted EBW emission. The EBW emission was absolutely calibrated and compared to the electron temperature profile measured by a multi-point Thomson scattering diagnostic. Depending on the plasma conditions, the mode-converted EBW radiation temperature was found to be {le} T{sub e} and the emission source was determined to be radially localized at the electron cyclotron resonance layer. A Langmuir triple probe was employed to measure changes in edge density profile in the vicinity of the upper hybrid resonance where the mode conversion of the EBWs is expected to occur. Changes in the mode conversion efficiency may explain the observation of mode-converted EBW radiation temperatures below T{sub e}. Initial results suggest EBW emission and EBW heating are viable concepts for plasmas where {omega}{sub pe} >> {Omega}{sub ce}.« less

Influence of grid resolution in fluid-model simulation of nanosecond dielectric barrier discharge plasma actuator

NASA Astrophysics Data System (ADS)

Hua, Weizhuo; Fukagata, Koji

2018-04-01

Two-dimensional numerical simulation of a surface dielectric barrier discharge (SDBD) plasma actuator, driven by a nanosecond voltage pulse, is conducted. A special focus is laid upon the influence of grid resolution on the computational result. It is found that the computational result is not very sensitive to the streamwise grid spacing, whereas the wall-normal grid spacing has a critical influence. In particular, the computed propagation velocity changes discontinuously around the wall-normal grid spacing about 2 μm due to a qualitative change of discharge structure. The present result suggests that a computational grid finer than that was used in most of previous studies is required to correctly capture the structure and dynamics of streamer: when a positive nanosecond voltage pulse is applied to the upper electrode, a streamer forms in the vicinity of upper electrode and propagates along the dielectric surface with a maximum propagation velocity of 2 × 108 cm/s, and a gap with low electron and ion density (i.e., plasma sheath) exists between the streamer and dielectric surface. Difference between the results obtained using the finer and the coarser grid is discussed in detail in terms of the electron transport at a position near the surface. When the finer grid is used, the low electron density near the surface is caused by the absence of ionization avalanche: in that region, the electrons generated by ionization is compensated by drift-diffusion flux. In contrast, when the coarser grid is used, underestimated drift-diffusion flux cannot compensate the electrons generated by ionization, and it leads to an incorrect increase of electron density.

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

Density functional study of the structural, electronic, and magnetic properties of Mo n and Mo n S ( n = 1 - 10) clusters

NASA Astrophysics Data System (ADS)

Ziane, M.; Amitouche, F.; Bouarab, S.; Vega, A.

2017-12-01

Structural and electronic properties of pure molybdenum Mo n and molybdenum-sulfide Mo n S ( n = 1 - 10) clusters were investigated in the framework of the density functional theory within the generalized gradient approximation to exchange and correlation with the aim of addressing how doping with a single S atom affects the geometries, magnetic properties, and reactivity of pure molybdenum clusters. These clusters exhibit a less marked tendency to dimerization than their isoelectronic Cr counterparts despite sharing their half-filled valence shell configuration. Doping with a single S impurity is enough to change the structure of the host molybdenum cluster to a large extent, as well as to modify the bonding pattern, the magnetic state and the magnetic moment distribution in the Mo host. Vertical ionization potentials and electron affinities are calculated to determine global reactivity indicators like the electronegativity and the chemical hardness. The results are discussed in terms of the thermodynamical and relative stabilities, charge transfer effects, and spin-polarized densities of electronic states.

Lattice and Valence Electronic Structures of Crystalline Octahedral Molybdenum Halide Clusters-Based Compounds, Cs2[Mo6X14] (X = Cl, Br, I), Studied by Density Functional Theory Calculations.

PubMed

Saito, Norio; Cordier, Stéphane; Lemoine, Pierric; Ohsawa, Takeo; Wada, Yoshiki; Grasset, Fabien; Cross, Jeffrey S; Ohashi, Naoki

2017-06-05

The electronic and crystal structures of Cs 2 [Mo 6 X 14 ] (X = Cl, Br, I) cluster-based compounds were investigated by density functional theory (DFT) simulations and experimental methods such as powder X-ray diffraction, ultraviolet-visible spectroscopy, and X-ray photoemission spectroscopy (XPS). The experimentally determined lattice parameters were in good agreement with theoretically optimized ones, indicating the usefulness of DFT calculations for the structural investigation of these clusters. The calculated band gaps of these compounds reproduced those experimentally determined by UV-vis reflectance within an error of a few tenths of an eV. Core-level XPS and effective charge analyses indicated bonding states of the halogens changed according to their sites. The XPS valence spectra were fairly well reproduced by simulations based on the projected electron density of states weighted with cross sections of Al K α , suggesting that DFT calculations can predict the electronic properties of metal-cluster-based crystals with good accuracy.

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.

Revisiting gamma-ray burst afterglows with time-dependent parameters

NASA Astrophysics Data System (ADS)

Yang, Chao; Zou, Yuan-Chuan; Chen, Wei; Liao, Bin; Lei, Wei-Hua; Liu, Yu

2018-02-01

The relativistic external shock model of gamma-ray burst (GRB) afterglows has been established with five free parameters, i.e., the total kinetic energy E, the equipartition parameters for electrons {{ε }}{{e}} and for the magnetic field {{ε }}{{B}}, the number density of the environment n and the index of the power-law distribution of shocked electrons p. A lot of modified models have been constructed to consider the variety of GRB afterglows, such as: the wind medium environment by letting n change with radius, the energy injection model by letting kinetic energy change with time and so on. In this paper, by assuming all four parameters (except p) change with time, we obtain a set of formulas for the dynamics and radiation, which can be used as a reference for modeling GRB afterglows. Some interesting results are obtained. For example, in some spectral segments, the radiated flux density does not depend on the number density or the profile of the environment. As an application, through modeling the afterglow of GRB 060607A, we find that it can be interpreted in the framework of the time dependent parameter model within a reasonable range.

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.

A Density Functional Study of Atomic Hydrogen and Oxygen Chemisorptions on the (0001) Surface of Double Hexagonal Close Packed Americium

NASA Astrophysics Data System (ADS)

Dholabhai, Pratik; Atta-Fynn, Raymond; Ray, Asok

2008-03-01

Ab initio total energy calculations within the framework of density functional theory have been performed for atomic hydrogen and oxygen chemisorptions on the (0001) surface of double hexagonal packed americium using a full-potential all-electron linearized augmented plane wave plus local orbitals (FLAPW+lo) method. The three-fold hollow hcp site was found to be the most stable site for H adsorption, while the two-fold bridge adsorption site was found to be the most stable site for O adsorption. Chemisorption energies and adsorption geometries for different adsorption sites will be discussed. The change in work functions, magnetic moments, partial charges inside muffin-tins, difference charge density distributions and density of states for the bare Am slab and the Am slab after adsorption of the adatom will be discussed. The implications of chemisorption on Am 5f electron localization-delocalization will also be discussed.

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

Hydrogen doping in HfO{sub 2} resistance change random access memory

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

Duncan, D.; Magyari-Köpe, B.; Nishi, Y.

2016-01-25

The structures and energies of hydrogen-doped monoclinic hafnium dioxide were calculated using density-functional theory. The electronic interactions are described within the LDA + U formalism, where on-site Coulomb corrections are applied to the 5d orbital electrons of Hf atoms and 2p orbital electrons of the O atoms. The effects of charge state, defect-defect interactions, and hydrogenation are investigated and compared with experiment. It is found that hydrogenation of HfO{sub 2} resistance-change random access memory devices energetically stabilizes the formation of oxygen vacancies and conductive vacancy filaments through multiple mechanisms, leading to improved switching characteristic and device yield.

In Search of the Reason for the Breathing Effect of MIL53 Metal-Organic Framework: An ab Initio Multiconfigurational Study.

PubMed

Weser, Oskar; Veryazov, Valera

2017-01-01

Multiconfigurational methods are applied to study electronic properties and structural changes in the highly flexible metal-organic framework MIL53(Cr). Via calculated bending potentials of angles, that change the most during phase transition, it is verified that the high flexibility of this material is not a question about special electronic properties in the coordination chemistry, but about overall linking of the framework. The complex posseses a demanding electronic structure with delocalized spin density, antifferomagnetic coupling and high multi-state character requiring multiconfigurational methods. Calculated properties are in good agreement with known experimental values confirming our chosen methods.

Current structure and flow pattern on the electron separatrix in reconnection region

NASA Astrophysics Data System (ADS)

Guo, Ruilong; Pu, Zuyin; Wei, Yong

2017-12-01

Results from 2.5D Particle-in-cell (PIC) simulations of symmetric reconnection with negligible guide field reveal that the accessible boundary of the electrons accelerated in the magnetic reconnection region is displayed by enhanced electron nongyrotropy downstream from the X-line. The boundary, hereafter termed the electron separatrix, occurs at a few d e (electron inertial length) away from the exhaust side of the magnetic separatrix. On the inflow side of the electron separatrix, the current is mainly carried by parallel accelerated electrons, served as the inflow region patch of the Hall current. The out-of-plane current density enhances at the electron separatrix. The dominating current carriers are the electrons, nongyrotropic distribution functions of which contribute significantly to the perpendicular electron velocity by increasing the electron diamagnetic drift velocity. When crossing the separatrix region where the Hall electric field is enhanced, electron velocity orientation is changed dramatically, which could be a diagnostic indicator to detect the electron separatrix. In the exhaust region, ions are the main carriers for the out-of-plane current, while the parallel current is still mainly carried by electrons. The current density peak in the separatrix region implies that a thin current sheet is formed apart from the neutral line, which can evolve to the bifurcated current sheet.

Electronic Structure and Properties of Deformed Carbon Nanotubes

NASA Technical Reports Server (NTRS)

Yang, Liu; Arnold, Jim (Technical Monitor)

2001-01-01

A theoretical framework based on Huckel tight-binding model has been formulated to analyze the electronic structure of carbon nanotubes under uniform deformation. The model successfully quantifies the dispersion relation, density of states and bandgap change of nanotubes under uniform stretching, compression, torsion and bending. Our analysis shows that the shifting of the Fermi point away from the Brillouin zone vertices is the key reason for these changes. As a result of this shifting, the electronic structure of deformed carbon nanotubes varies dramatically depending on their chirality and deformation mode. Treating the Fermi point as a function of strain and tube chirality, the analytical solution preserves the concise form of undeformed carbon nanotubes. It predicts the shifting, merging and splitting of the Van Hove singularities in the density of states and the zigzag pattern of bandgap change under strains. Four orbital tight-binding simulations of carbon nanotubes under uniform stretching, compression, torsion and bending have been performed to verify the analytical solution. Extension to more complex systems are being performed to relate this analytical solution to the spectroscopic characterization, device performance and proposed quantum structures induced by the deformation. The limitations of this model will also be discussed.

Local Electronic Structure Changes in Polycrystalline CdTe with CdCl 2 Treatment and Air Exposure

DOE PAGES

Berg, Morgann; Kephart, Jason M.; Munshi, Amit; ...

2018-03-12

Postdeposition CdCl 2 treatment of polycrystalline CdTe is known to increase the photovoltaic device efficiency. However, the precise chemical, structural, and electronic changes that underpin this improvement are still debated. In this work, spectroscopic photoemission electron microscopy was used to spatially map the vacuum level and ionization energy of CdTe films, enabling the identification of electronic structure variations between grains and grain boundaries (GBs). In vacuo preparation and inert transfer of oxide-free CdTe surfaces isolated the separate effects of CdCl 2 treatment and ambient oxygen exposure. Qualitatively, grain boundaries displayed lower work function and downward band bending relative to grainmore » interiors, but only after air exposure of CdCl 2-treated CdTe. Analysis of numerous space charge regions at grain boundaries showed an average depletion width of 290 nm and an average band bending magnitude of 70 meV, corresponding to a GB trap density of 10 11 cm –2 and a net carrier density of 10 15 cm –3. Finally, these results suggest that both CdCl 2 treatment and oxygen exposure may be independently tuned to enhance the CdTe photovoltaic performance by engineering the interface and bulk electronic structure.« less

Local Electronic Structure Changes in Polycrystalline CdTe with CdCl 2 Treatment and Air Exposure

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

Berg, Morgann; Kephart, Jason M.; Munshi, Amit

Postdeposition CdCl 2 treatment of polycrystalline CdTe is known to increase the photovoltaic device efficiency. However, the precise chemical, structural, and electronic changes that underpin this improvement are still debated. In this work, spectroscopic photoemission electron microscopy was used to spatially map the vacuum level and ionization energy of CdTe films, enabling the identification of electronic structure variations between grains and grain boundaries (GBs). In vacuo preparation and inert transfer of oxide-free CdTe surfaces isolated the separate effects of CdCl 2 treatment and ambient oxygen exposure. Qualitatively, grain boundaries displayed lower work function and downward band bending relative to grainmore » interiors, but only after air exposure of CdCl 2-treated CdTe. Analysis of numerous space charge regions at grain boundaries showed an average depletion width of 290 nm and an average band bending magnitude of 70 meV, corresponding to a GB trap density of 10 11 cm –2 and a net carrier density of 10 15 cm –3. Finally, these results suggest that both CdCl 2 treatment and oxygen exposure may be independently tuned to enhance the CdTe photovoltaic performance by engineering the interface and bulk electronic structure.« less

The existence of electron-acoustic shock waves and their interactions in a non-Maxwellian plasma with q-nonextensive distributed electrons

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

Han, Jiu-Ning; He, Yong-Lin; Han, Zhen-Hai

2013-07-15

We present a theoretical investigation for the nonlinear interaction between electron-acoustic shock waves in a nonextensive two-electron plasma. The interaction is governed by a pair of Korteweg-de Vries-Burgers equations. We focus on studying the colliding effects on the propagation of shock waves, more specifically, we have studied the effects of plasma parameters, i.e., the nonextensive parameter q, the “hot” to “cold” electron number density ratio α, and the normalized electron kinematic viscosity η{sub 0} on the trajectory changes (phase shifts) of shock waves. It is found that there are trajectory changes (phase shifts) for both colliding shock waves in themore » present plasma system. We also noted that the nonlinearity has no decisive effect on the trajectory changes, the occurrence of trajectory changes may be due to the combined role played by the dispersion and dissipation of the nonlinear structure. Our theoretical study may be beneficial to understand the propagation and interaction of nonlinear electrostatic waves and may brings a possibility to develop the nonlinear theory of electron-acoustic waves in astrophysical plasma systems.« less

Evolution and Control of Electronic Structures near the Interface of Complex Oxide Heterostructure SmTiO3/SrTiO3

NASA Astrophysics Data System (ADS)

Mori, Ryo; Marshall, Patrick; Isaac, Brandon; Denlinger, Jonathan; Stemmer, Susanne; Lanzara, Alessandra

The confined electron system in the quantum well of the transition metal oxide, SrTiO3, embedded in the rare earth titanate, SmTiO3, shows unique properties, such as high carrier density, fermi liquid to non-fermi liquid transition, and pseudo-gap, which can be controlled by changing the shape of the quantum well. We will present a distinct difference in the electronic structures between the different quantum well structures obtained by angle-resolved photoemission spectroscopy (ARPES) measurements, suggesting the possibility to control the orbital character and the electron correlation near the interface as well as carrier density. The work was supported by the Quantum Materials Program at LBNL, funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Materials Sciences and Engineering Division, under Contract No. DE-AC02-05CH11231.

Influence of catalyst packing configuration on the discharge characteristics of dielectric barrier discharge reactors: A numerical investigation

NASA Astrophysics Data System (ADS)

Gadkari, Siddharth; Gu, Sai

2018-06-01

A two-dimensional numerical fluid model is developed for studying the influence of packing configurations on dielectric barrier discharge (DBD) characteristics. Discharge current profiles and time averaged electric field strength, electron number density, and electron temperature distributions are compared for the three DBD configurations, plain DBD with no packing, partially packed DBD, and fully packed DBD. The results show that a strong change in discharge behaviour occurs when a DBD is fully packed as compared to partial packing or no packing. While the average electric field strength and electron temperature of a fully packed DBD are higher relative to the other DBD configurations, the average electron density is substantially lower and may impede the DBD reactor performance under certain operating conditions. Possible scenarios of the synergistic effect of the combination of plasma with catalysis are also discussed.

Thermal conductivity switch: Optimal semiconductor/metal melting transition

NASA Astrophysics Data System (ADS)

Kim, Kwangnam; Kaviany, Massoud

2016-10-01

Scrutinizing distinct solid/liquid (s /l ) and solid/solid (s /s ) phase transitions (passive transitions) for large change in bulk (and homogenous) thermal conductivity, we find the s /l semiconductor/metal (S/M) transition produces the largest dimensionless thermal conductivity switch (TCS) figure of merit ZTCS (change in thermal conductivity divided by smaller conductivity). At melting temperature, the solid phonon and liquid molecular thermal conductivities are comparable and generally small, so the TCS requires localized electron solid and delocalized electron liquid states. For cyclic phase reversibility, the congruent phase transition (no change in composition) is as important as the thermal transport. We identify X Sb and X As (X =Al , Cd, Ga, In, Zn) and describe atomic-structural metrics for large ZTCS, then show the superiority of S/M phonon- to electron-dominated transport melting transition. We use existing experimental results and theoretical and ab initio calculations of the related properties for both phases (including the Kubo-Greenwood and Bridgman formulations of liquid conductivities). The 5 p orbital of Sb contributes to the semiconductor behavior in the solid-phase band gap and upon disorder and bond-length changes in the liquid phase this changes to metallic, creating the large contrast in thermal conductivity. The charge density distribution, electronic localization function, and electron density of states are used to mark this S/M transition. For optimal TCS, we examine the elemental selection from the transition, basic, and semimetals and semiconductor groups. For CdSb, addition of residual Ag suppresses the bipolar conductivity and its ZTCS is over 7, and for Zn3Sb2 it is expected to be over 14, based on the structure and transport properties of the better-known β -Zn4Sb3 . This is the highest ZTCS identified. In addition to the metallic melting, the high ZTCS is due to the electron-poor nature of II-V semiconductors, leading to the significantly low phonon conductivity.

Strain effects on the electronic properties in δ-doped oxide superlattices

NASA Astrophysics Data System (ADS)

You, Jeong Ho; Lee, Jun Hee; Okamoto, Satoshi; Cooper, Valentino; Lee, Ho Nyung

2015-03-01

Strain effects on the electronic properties of (LaTiO3)1/(SrTiO3)N superlattices were investigated using density functional theory. Under biaxial in-plane strain within the range of -5% ≤ ɛ// ≤ 5%, the dxy orbital electrons are highly localized at the interfaces whereas the dyz and dxz orbital electrons are more distributed in the SrTiO3 (STO) spacer layers. For STO thickness N ≥ 3 unit cells (u.c.), the dxy orbital electrons form two-dimensional (2D) electron gases (2DEGs). The quantized energy levels of the 2DEG are insensitive to the STO spacer thickness, but are strongly dependent on the applied biaxial in-plane strain. As the in-plane strain changes from compressive to tensile, the quantized energy levels of the dxy orbitals decrease thereby creating more states with 2D character. In contrast to the dxy orbital, the dyz and dxz orbitals always have three-dimensional (3D) transport characteristics and their energy levels increase as the strain changes from compressive to tensile. Since the charge densities in the dxy orbital and the dyz and dxz orbitals respond to biaxial in-plane strain in an opposite way, the transport dimensionality of the majority carriers can be controlled between 2D and 3D by applying biaxial in-plane strain.

Ambipolar surface state thermoelectric power of topological insulator Bi2Se3.

PubMed

Kim, Dohun; Syers, Paul; Butch, Nicholas P; Paglione, Johnpierre; Fuhrer, Michael S

2014-01-01

We measure gate-tuned thermoelectric power of mechanically exfoliated Bi2Se3 thin films in the topological insulator regime. The sign of the thermoelectric power changes across the charge neutrality point as the majority carrier type switches from electron to hole, consistent with the ambipolar electric field effect observed in conductivity and Hall effect measurements. Near the charge neutrality point and at low temperatures, the gate-dependent thermoelectric power follows the semiclassical Mott relation using the expected surface state density of states but is larger than expected at high electron doping, possibly reflecting a large density of states in the bulk gap. The thermoelectric power factor shows significant enhancement near the electron-hole puddle carrier density ∼0.5 × 10(12) cm(-2) per surface at all temperatures. Together with the expected reduction of lattice thermal conductivity in low-dimensional structures, the results demonstrate that nanostructuring and Fermi level tuning of three-dimensional topological insulators can be promising routes to realize efficient thermoelectric devices.

Reflection and backscattering of microwaves under doubling of the plasma density and displacement of the gyroresonance region during electron cyclotron resonance heating of plasma in the l-2M stellarator

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

Batanov, G. M.; Borzosekov, V. D.; Vasilkov, D. G.

Reflection and backscattering of high-power (400 kW) gyrotron radiation creating and heating plasma at the second harmonic of the electronic cyclotron frequency in the L-2M stellarator have been investigated experimentally. The effect of the displacement of the gyroresonance region from the axis of the plasma column under doubling of the plasma density on the processes of reflection and backscattering of microwave radiation has been examined. A near doubling of short-wavelength (k{sub ⊥} ≈ 30 cm{sup –1}) turbulent density fluctuations squared is observed. The change in the energy confinement time under variations of plasma parameters and characteristics of short-wavelength turbulence ismore » discussed. A discrepancy between the measured values of the reflection coefficient from the electron cyclotron resonance heating region and predictions of the one-dimensional model is revealed.« less

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

Increased electron temperature turbulence during suppression of edge localized mode by resonant magnetic perturbations in the DIII-D tokamak

NASA Astrophysics Data System (ADS)

Sung, C.; Wang, G.; Rhodes, T. L.; Smith, S. P.; Osborne, T. H.; Ono, M.; McKee, G. R.; Yan, Z.; Groebner, R. J.; Davis, E. M.; Zeng, L.; Peebles, W. A.; Evans, T. E.

2017-11-01

The first observation of increased electron temperature turbulence during edge localized mode (ELM) suppression by resonant magnetic perturbations (RMPs) is presented. These are long wavelength fluctuations (kθρs ≤ 0.2, where kθ = poloidal wavenumber and ρs = ion sound gyroradius) observed during H-mode plasmas on the DIII-D. This increase occurs only after ELMs are suppressed and are not observed during the initial RMP application. The T˜ e/Te increases ( >60%) are coincident with changes in normalized density and electron temperature gradients in the region from the top of the pedestal outward to the upper portion of the steep edge gradient. Density turbulence (kθρs ≤ 0.4) in this location was also observed to increase only after ELM suppression. These results are significant since they indicate that increased gradient-driven turbulent transport is one possible mechanism to regulate and maintain ELM-free H-mode operation. Investigation of linear stability of drift wave instabilities using the CGYRO code [Candy et al., J. Comput. Phys. 324, 73 (2016)] shows that the dominant mode moves closer to the electron mode branch from the ion mode branch only after ELMs are suppressed, correlated with the increased turbulence. The increased turbulence during ELM suppression, rather than with the initial RMP application, indicates that the often observed RMP induced "density pump-out" cannot be attributed to long wavelength edge turbulence level changes.

Multiple loss processes of relativistic electrons outside the heart of outer radiation belt during a storm sudden commencement

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

Yu, J.; Li, L. Y.; Cao, J. B.

By examining the compression-induced changes in the electron phase space density and pitch angle distribution observed by two satellites of Van Allen Probes (RBSP-A/B), we find that the relativistic electrons (>2 MeV) outside the heart of outer radiation belt (L*≥5) undergo multiple losses during a storm sudden commencement. The relativistic electron loss mainly occurs in the field-aligned direction (pitch angle α < 30° or >150°), and the flux decay of the field-aligned electrons is independent of the spatial location variations of the two satellites. However, the relativistic electrons in the pitch angle range of 30°–150° increase (decrease) with the decreasingmore » (increasing) geocentric distance (|ΔL|<0.25) of the RBSP-B (RBSP-A) location, and the electron fluxes in the quasi-perpendicular direction display energy-dispersive oscillations in the Pc5 period range (2–10 min). The relativistic electron loss is confirmed by the decrease of electron phase space density at high-L shell after the magnetospheric compressions, and their loss is associated with the intense plasmaspheric hiss, electromagnetic ion cyclotron (EMIC) waves, relativistic electron precipitation (observed by POES/NOAA satellites at 850 km), and magnetic field fluctuations in the Pc5 band. Finally, the intense EMIC waves and whistler mode hiss jointly cause the rapidly pitch angle scattering loss of the relativistic electrons within 10 h. Moreover, the Pc5 ULF waves also lead to the slowly outward radial diffusion of the relativistic electrons in the high-L region with a negative electron phase space density gradient.« less

Multiple loss processes of relativistic electrons outside the heart of outer radiation belt during a storm sudden commencement

DOE PAGES

Yu, J.; Li, L. Y.; Cao, J. B.; ...

2015-11-10

By examining the compression-induced changes in the electron phase space density and pitch angle distribution observed by two satellites of Van Allen Probes (RBSP-A/B), we find that the relativistic electrons (>2 MeV) outside the heart of outer radiation belt (L*≥5) undergo multiple losses during a storm sudden commencement. The relativistic electron loss mainly occurs in the field-aligned direction (pitch angle α < 30° or >150°), and the flux decay of the field-aligned electrons is independent of the spatial location variations of the two satellites. However, the relativistic electrons in the pitch angle range of 30°–150° increase (decrease) with the decreasingmore » (increasing) geocentric distance (|ΔL|<0.25) of the RBSP-B (RBSP-A) location, and the electron fluxes in the quasi-perpendicular direction display energy-dispersive oscillations in the Pc5 period range (2–10 min). The relativistic electron loss is confirmed by the decrease of electron phase space density at high-L shell after the magnetospheric compressions, and their loss is associated with the intense plasmaspheric hiss, electromagnetic ion cyclotron (EMIC) waves, relativistic electron precipitation (observed by POES/NOAA satellites at 850 km), and magnetic field fluctuations in the Pc5 band. Finally, the intense EMIC waves and whistler mode hiss jointly cause the rapidly pitch angle scattering loss of the relativistic electrons within 10 h. Moreover, the Pc5 ULF waves also lead to the slowly outward radial diffusion of the relativistic electrons in the high-L region with a negative electron phase space density gradient.« less

Simple and exact approach to the electronic polarization effect on the solvation free energy: formulation for quantum-mechanical/molecular-mechanical system and its applications to aqueous solutions.

PubMed

Takahashi, Hideaki; Omi, Atsushi; Morita, Akihiro; Matubayasi, Nobuyuki

2012-06-07

We present a simple and exact numerical approach to compute the free energy contribution δμ in solvation due to the electron density polarization and fluctuation of a quantum-mechanical solute in the quantum-mechanical/molecular-mechanical (QM/MM) simulation combined with the theory of the energy representation (QM/MM-ER). Since the electron density fluctuation is responsible for the many-body QM-MM interactions, the standard version of the energy representation method cannot be applied directly. Instead of decomposing the QM-MM polarization energy into the pairwise additive and non-additive contributions, we take sum of the polarization energies in the QM-MM interaction and adopt it as a new energy coordinate for the method of energy representation. Then, it is demonstrated that the free energy δμ can be exactly formulated in terms of the energy distribution functions for the solution and reference systems with respect to this energy coordinate. The benchmark tests were performed to examine the numerical efficiency of the method with respect to the changes in the individual properties of the solvent and the solute. Explicitly, we computed the solvation free energy of a QM water molecule in ambient and supercritical water, and also the free-energy change associated with the isomerization reaction of glycine from neutral to zwitterionic structure in aqueous solution. In all the systems examined, it was demonstrated that the computed free energy δμ agrees with the experimental value, irrespective of the choice of the reference electron density of the QM solute. The present method was also applied to a prototype reaction of adenosine 5'-triphosphate hydrolysis where the effect of the electron density fluctuation is substantial due to the excess charge. It was demonstrated that the experimental free energy of the reaction has been accurately reproduced with the present approach.

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

Paz-Soldan, C.; La Haye, R. J.; Shiraki, D.

DIII-D plasmas at very low density exhibit onset of n=1 error field (EF) penetration (the `low-density locked mode') not at a critical density or EF, but instead at a critical level of runaway electron (RE) intensity. Raising the density during a discharge does not avoid EF penetration, so long as RE growth proceeds to the critical level. Penetration is preceded by non-thermalization of the electron cyclotron emission, anisotropization of the total pressure, synchrotron emission shape changes, as well as decreases in the loop voltage and bulk thermal electron temperature. The same phenomena occur despite various types of optimal EF correction,more » and in some cases modes are born rotating. Similar phenomena are also found at the low-density limit in JET. These results stand in contrast to the conventional interpretation of the low-density stability limit as being due to residual EFs and demonstrate a new pathway to EF penetration instability due to REs. Existing scaling laws for penetration project to increasing EF sensitivity as bulk temperatures decrease, though other possible mechanisms include classical tearing instability, thermo-resistive instability, and pressure-anisotropy driven instability. Regardless of first-principles mechanism, known scaling laws for Ohmic energy confinement combined with theoretical RE production rates allow rough extrapolation of the RE criticality condition, and thus, the low-density limit to other tokamaks. Furthermore, the extrapolated low-density limit by this pathway decreases with increasing machine size and is considerably below expected operating conditions for ITER. While likely unimportant for ITER, this effect can explain the low-density limit of existing tokamaks operating with small residual EFs.« less

Stopping power beyond the adiabatic approximation

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

Caro, M.; Correa, A. A.; Artacho, E.

2017-06-01

Energetic ions traveling in solids deposit energy in a variety of ways, being nuclear and electronic stopping the two avenues in which dissipation is usually treated. This separation between electrons and ions relies on the adiabatic approximation in which ions interact via forces derived from the instantaneous electronic ground state. In a more detailed view, in which non-adiabatic effects are explicitly considered, electronic excitations alter the atomic bonding, which translates into changes in the interatomic forces. In this work, we use time dependent density functional theory and forces derived from the equations of Ehrenfest dynamics that depend instantaneously on themore » time-dependent electronic density. With them we analyze how the inter-ionic forces are affected by electronic excitations in a model of a Ni projectile interacting with a Ni target, a metallic system with strong electronic stopping and shallow core level states. We find that the electronic excitations induce substantial modifications to the inter-ionic forces, which translate into nuclear stopping power well above the adiabatic prediction. Particularly, we observe that most of the alteration of the adiabatic potential in early times comes from the ionization of the core levels of the target ions, not readily screened by the valence electrons.« less

Ionospheric variations during sudden stratospheric warming in the high- and mid-latitude regions

NASA Astrophysics Data System (ADS)

Yasyukevich, Anna; Voeykov, Sergey; Mylnikova, Anna

2017-04-01

The ionospheric dynamic in the high- and middle-latitude regions during the periods of sudden stratospheric warmings (SSW) was studied by using the international network of phase dual-frequency GPS/GLONASS receivers and the vertical sounding data. Twelve SSW events that occurred in the Northern Hemisphere 2006 through 2013 were considered. In order to identify the possible response of the ionosphere to SSW events, we carried out the analysis of the total electron (TEC) and the F2-layer maximum electron density (NmF2) deviations from the background level. We have also studied changes of the level of total electron content (TEC) wave-like variations characterized by a special index WTEC. The index reflects the intensity of medium- and large-scale traveling ionospheric disturbances. The dynamics of the high- and middle-latitude ionosphere at the points near the SSW areas was found to differ from the regular. For a large number of events, it is shown that, despite quiet geomagnetic conditions, a noticeable decrease in the NmF2 and TEC values (by 5-10% relative to the background level) is observed during the SSW evolution and maximum stages. On the contrary, for 10-20 days after the SSW maxima, NmF2 and TEC significantly exceed the monthly averaged values. Moreover, these electron density changes are observed for both strong and weak stratospheric warmings, and are recorded mainly during daytime. The observed SSW effects in the polar and mid-latitude ionosphere are assumed to be probably associated with the changes in the neutral composition at the thermospheric heights that affect the F2-layer electron density. The study is supported by the Russian Foundation for Basic Research under Grant No. 16-35-60018, as well as by the RF President Grant of Public Support for RF Leading Scientific Schools (NSh-6894.2016.5).

Changes in the High-Latitude Topside Ionospheric Vertical Electron-Density Profiles in Response to Solar-Wind Perturbations During Large Magnetic Storms

NASA Technical Reports Server (NTRS)

Benson, Robert F.; Fainberg, Joseph; Osherovich, Vladimir; Truhlik, Vladimir; Wang, Yongli; Arbacher, Becca

2011-01-01

The latest results from an investigation to establish links between solar-wind and topside-ionospheric parameters will be presented including a case where high-latitude topside electron-density Ne(h) profiles indicated dramatic rapid changes in the scale height during the main phase of a large magnetic storm (Dst < -200 nT). These scale-height changes suggest a large heat input to the topside ionosphere at this time. The topside profiles were derived from ISIS-1 digital ionograms obtained from the NASA Space Physics Data Facility (SPDF) Coordinated Data Analysis Web (CDA Web). Solar-wind data obtained from the NASA OMNIWeb database indicated that the magnetic storm was due to a magnetic cloud. This event is one of several large magnetic storms being investigated during the interval from 1965 to 1984 when both solar-wind and digital topside ionograms, from either Alouette-2, ISIS-1, or ISIS-2, are potentially available.

Thermodynamic responses of electronic systems.

PubMed

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

2017-09-07

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

Thermodynamic responses of electronic systems

NASA Astrophysics Data System (ADS)

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

2017-09-01

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

Investigation of ionization-induced electron injection in a wakefield driven by laser inside a gas cell

DOE PAGES

Audet, T. L.; Hansson, M.; Lee, P.; ...

2016-02-16

Ionization-induced electron injection was investigated experimentally by focusing a driving laser pulse with a maximum normalized potential of 1.2 at different positions along the plasma density profile inside a gas cell, filled with a gas mixture composed of 99%H 2+1%N 2. Changing the laser focus position relative to the gas cell entrance controls the accelerated electron bunch properties, such as the spectrum width, maximum energy, and accelerated charge. Simulations performed using the 3D particle-in-cell code WARP with a realistic density profile give results that are in good agreement with the experimental ones. Lastly, we discuss the interest of this regimemore » for optimizing the bunch charge in a selected energy window.« less

Phase Diagram and Electronic Structure of Praseodymium and Plutonium

DOE PAGES

Lanatà, Nicola; Yao, Yongxin; Wang, Cai-Zhuang; ...

2015-01-29

We develop a new implementation of the Gutzwiller approximation in combination with the local density approximation, which enables us to study complex 4f and 5f systems beyond the reach of previous approaches. We calculate from first principles the zero-temperature phase diagram and electronic structure of Pr and Pu, finding good agreement with the experiments. Our study of Pr indicates that its pressure-induced volume-collapse transition would not occur without change of lattice structure—contrarily to Ce. Our study of Pu shows that the most important effect originating the differentiation between the equilibrium densities of its allotropes is the competition between the Peierlsmore » effect and the Madelung interaction and not the dependence of the electron correlations on the lattice structure.« less

Studies of the electron density in the highest occupied molecular orbitals of PH 3, PF 3 and P(CH 3) 3 by electron momentum spectroscopy and Hartree-Fock, MRSD-CI and DFT calculations

NASA Astrophysics Data System (ADS)

Rolke, J.; Brion, C. E.

1996-06-01

The spherically averaged momentum profiles for the highest occupied molecular orbitals of PF 3 and P(CH 3) 3 have been obtained by electron momentum spectroscopy. The measurements provide a stringent test of basis set effects and the quality of ab-initio methods in the description of these larger molecular systems. As in previous work on the methyl-substituted amines, intuitive arguments fail to predict the correct amount of s- and p-type contributions to the momentum profile while delocalized molecular orbital concepts provide a more adequate description of the HOMOs. The experimental momentum profiles have been compared with theoretical momentum profiles calculated at the level of the target Hartree-Fock approximation with a range of basis sets. New Hartree-Fock calculations are also presented for the HOMO of PH 3 and compared to previously published experimental and theoretical momentum profiles. The experimental momentum profiles have further been compared to calculations at the level of the target Kohn-Sham approximation using density functional theory with the local density approximation and also with gradient corrected (non-local) exchange correlation potentials. In addition, total energies and dipole moments have been calculated for all three molecules by the various theoretical methods and compared to experimental values. Calculated 'density difference maps' show the regions where the HOMO momentum and position electron densities of PF 3 and P(CH 3) 3 change relative to the corresponding HOMO density of PH 3. The results suggest that methyl groups have an electron-attracting effect (relative to H) on the HOMO charge density in trimethyl phosphines. These conclusions are supported by a consideration of dipole moments and the 31P NMR chemical shifts for PH 3, PF 3 and P(CH 3) 3.

Super-reduced polyoxometalates: excellent molecular cluster battery components and semipermeable molecular capacitors.

PubMed

Nishimoto, Yoshio; Yokogawa, Daisuke; Yoshikawa, Hirofumi; Awaga, Kunio; Irle, Stephan

2014-06-25

Theoretical investigations are presented on the molecular and electronic structure changes that occur as α-Keggin-type polyoxometalate (POM(3-)) clusters [PM12O40](3-) (M = Mo, W) are converted toward their super-reduced POM(27-) state during the discharging process in lithium-based molecular cluster batteries. Density functional theory was employed in geometry optimization, and first-principles molecular dynamics simulations were used to explore local minima on the potential energy surface of neutral POM clusters adorned with randomly placed Li atoms as electron donors around the cluster surface. On the basis of structural, electron density, and molecular orbital studies, we present evidence that the super-reduction is accompanied by metal-metal bond formation, beginning from the 12th to 14th excess electron transferred to the cluster. Afterward, the number of metal-metal bonds increases nearly linearly with the number of additionally transferred excess electrons. In α-Keggin-type POMs, metal triangles are a prominently emerging structural feature. The origin of the metal triangle formation during super-reduction stems from the formation of characteristic three-center two-electron bonds in triangular metal atom sites, created under preservation of the POM skeleton via "squeezing out" of oxygen atoms bridging two metal atoms when the underlying metal atoms form covalent bonds. The driving force for this unusual geometrical and electronic structure change is a local Jahn-Teller distortion at individual transition-metal octahedral sites, where the triply degenerate t2 d orbitals become partially filled during reduction and gain energy by distortion of the octahedron in such a way that metal-metal bonds are formed. The bonding orbitals show strong contributions from mixing with metal-oxygen antibonding orbitals, thereby "shuffling away" excess electrons from the cluster center to the outside of the cage. The high density of negatively charged yet largely separated oxygen atoms on the surface of the super-reduced POM(27-) polyanion allows the huge Coulombic repulsion due to the presence of the excess electrons to be counterbalanced by the presence of Li countercations, which partially penetrate into the outer oxygen shell. This "semiporous molecular capacitor" structure is likely the reason for the effective electron uptake in POMs.

First Direct Observation of Runaway-Electron-Driven Whistler Waves in Tokamaks

DOE PAGES

Spong, D. A.; Heidbrink, W. W.; Paz-Soldan, C.; ...

2018-04-11

DIII-D experiments at low density (n e ~10 19 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 limitcycle- 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 thatmore » 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.« less

First Direct Observation of Runaway-Electron-Driven Whistler Waves in Tokamaks.

PubMed

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

2018-04-13

DIII-D experiments at low density (n_{e}∼10^{19}  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.

Excitation of Plasma Waves in Aurora by Electron Beams

NASA Technical Reports Server (NTRS)

daSilva, C. E.; Vinas, A. F.; deAssis, A. S.; deAzevedo, C. A.

1996-01-01

In this paper, we study numerically the excitation of plasma waves by electron beams, in the auroral region above 2000 km of altitude. We have solved the fully kinetic dispersion relation, using numerical method and found the real frequency and the growth rate of the plasma wave modes. We have examined the instability properties of low-frequency waves such as the Electromagnetic Ion Cyclotron (EMIC) wave as well as Lower-Hybrid (LH) wave in the range of high-frequency. In all cases, the source of free energy are electron beams propagating parallel to the geomagnetic field. We present some features of the growth rate modes, when the cold plasma parameters are changed, such as background electrons and ions species (H(+) and O(+)) temperature, density or the electron beam density and/or drift velocity. These results can be used in a test-particle simulation code, to investigate the ion acceleration and their implication in the auroral acceleration processes, by wave-particle interaction.

First Direct Observation of Runaway-Electron-Driven Whistler Waves in Tokamaks

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

Spong, D. A.; Heidbrink, W. W.; Paz-Soldan, C.

DIII-D experiments at low density (n e ~10 19 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 limitcycle- 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 thatmore » 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.« less

Highly multireferenced arynes studied with large active spaces using two-electron reduced density matrices.

PubMed

Greenman, Loren; Mazziotti, David A

2009-05-14

Using the active-space two-electron reduced density matrix (2-RDM) method, which scales polynomially with the size of the active space [G. Gidofalvi and D. A. Mazziotti, J. Chem. Phys. 129, 134108 (2008)], we were able to use active spaces as large as 24 electrons in 24 orbitals in computing the ground-state energies and properties of highly multireferenced arynes. Because the conventional complete-active-space self-consistent-field (CASSCF) method scales exponentially with the size of the active space, its application to arynes was mainly limited to active spaces of 12 electrons in 12 orbitals. For these smaller active spaces the active-space 2-RDM method accurately reproduces the results of CASSCF. However, we show that the larger active spaces are necessary for describing changes in energies and properties with aryne chain length such as the emergence of polyradical character. Furthermore, the addition of further electron correlation by multireference perturbation theory is demonstrated to be inadequate for removing the limitations of the smaller active spaces.

Valence Band Control of Metal Silicide Films via Stoichiometry.

PubMed

Streller, Frank; Qi, Yubo; Yang, Jing; Mangolini, Filippo; Rappe, Andrew M; Carpick, Robert W

2016-07-07

The unique electronic and mechanical properties of metal silicide films render them interesting for advanced materials in plasmonic devices, batteries, field-emitters, thermoelectric devices, transistors, and nanoelectromechanical switches. However, enabling their use requires precisely controlling their electronic structure. Using platinum silicide (PtxSi) as a model silicide, we demonstrate that the electronic structure of PtxSi thin films (1 ≤ x ≤ 3) can be tuned between metallic and semimetallic by changing the stoichiometry. Increasing the silicon content in PtxSi decreases the carrier density according to valence band X-ray photoelectron spectroscopy and theoretical density of states (DOS) calculations. Among all PtxSi phases, Pt3Si offers the highest DOS due to the modest shift of the Pt5d manifold away from the Fermi edge by only 0.5 eV compared to Pt, rendering it promising for applications. These results, demonstrating tunability of the electronic structure of thin metal silicide films, suggest that metal silicides can be designed to achieve application-specific electronic properties.

DFT investigation on the adsorption behavior of dimethyl and trimethyl amine molecules on borophene nanotube

NASA Astrophysics Data System (ADS)

Bhuvaneswari, R.; Chandiramouli, R.

2018-06-01

The electronic properties of borophene nanotube (BNT) are witnessed and the adsorption properties of dimethyl amine (DMA) and trimethyl amine (TMA) molecules on borophene nanotube are explored through non-equilibrium Green's function (NEGF) and density functional theory (DFT) method. The device density of states spectrum interprets the change in peak maxima, thus indicating the electron transition between DMA, TMA molecules and BNT base material. I-V characteristics strengthen the adsorption property of DMA and TMA on BNT by pointing out the variation in the current. The present work assures that borophene nanotube (BNT) can be employed as DMA and TMA sensor.

Short-interval multi-laser Thomson scattering measurements of hydrogen pellet ablation in LHD.

PubMed

Yasuhara, R; Sakamoto, R; Yamada, I; Motojima, G; Hayashi, H

2014-11-01

Thomson scattering forms an important aspect of measuring the electron density and temperature profiles of plasmas. In this study, we demonstrate Thomson scattering measurements obtained over a short interval (<1 ms) by using an event triggering system with a multi-laser configuration. We attempt to use our system to obtain the electron temperature and density profiles before and immediately after pellet injection into the large helical device. The obtained profiles exhibit dramatic changes after pellet injection as per our shot-by-shot measurements. We believe that this measurement technique will contribute towards a better understanding of the physics of the pellet deposition.

Short-interval multi-laser Thomson scattering measurements of hydrogen pellet ablation in LHD

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

Yasuhara, R., E-mail: yasuhara@nifs.ac.jp; Sakamoto, R.; Yamada, I.

2014-11-15

Thomson scattering forms an important aspect of measuring the electron density and temperature profiles of plasmas. In this study, we demonstrate Thomson scattering measurements obtained over a short interval (<1 ms) by using an event triggering system with a multi-laser configuration. We attempt to use our system to obtain the electron temperature and density profiles before and immediately after pellet injection into the large helical device. The obtained profiles exhibit dramatic changes after pellet injection as per our shot-by-shot measurements. We believe that this measurement technique will contribute towards a better understanding of the physics of the pellet deposition.

Experimental Simulation of the Interaction of Biased Solar Arrays with the Space Plasma

NASA Technical Reports Server (NTRS)

Kaufman, H. R.; Robinson, R. S.

1981-01-01

The phenomenon of unexpectedly large leakage currents collected by small exposed areas of high voltage solar arrays operating in a plasma environment was investigated. Polyimide (Kapton) was the insulating material used in all tests. Both positive bias (electron collection) and negative bias (ion collection) tests were performed. A mode change in the electron collection mechanism was associated with a glow discharge process and was found to be related to the neutral background density. Results indicate that the glow discharge collection mode does not occur in a space environment where the background density is considerably lower than that of the vacuum facility used.

StructMap: Elastic Distance Analysis of Electron Microscopy Maps for Studying Conformational Changes.

PubMed

Sanchez Sorzano, Carlos Oscar; Alvarez-Cabrera, Ana Lucia; Kazemi, Mohsen; Carazo, Jose María; Jonić, Slavica

2016-04-26

Single-particle electron microscopy (EM) has been shown to be very powerful for studying structures and associated conformational changes of macromolecular complexes. In the context of analyzing conformational changes of complexes, distinct EM density maps obtained by image analysis and three-dimensional (3D) reconstruction are usually analyzed in 3D for interpretation of structural differences. However, graphic visualization of these differences based on a quantitative analysis of elastic transformations (deformations) among density maps has not been done yet due to a lack of appropriate methods. Here, we present an approach that allows such visualization. This approach is based on statistical analysis of distances among elastically aligned pairs of EM maps (one map is deformed to fit the other map), and results in visualizing EM maps as points in a lower-dimensional distance space. The distances among points in the new space can be analyzed in terms of clusters or trajectories of points related to potential conformational changes. The results of the method are shown with synthetic and experimental EM maps at different resolutions. Copyright © 2016 Biophysical Society. Published by Elsevier Inc. All rights reserved.

A global scale picture of ionospheric peak electron density changes during geomagnetic storms

NASA Astrophysics Data System (ADS)

Kumar, Vickal V.; Parkinson, Murray L.

2017-04-01

Changes in ionospheric plasma densities can affect society more than ever because of our increasing reliance on communication, surveillance, navigation, and timing technology. Models struggle to predict changes in ionospheric densities at nearly all temporal and spatial scales, especially during geomagnetic storms. Here we combine a 50 year (1965-2015) geomagnetic disturbance storm time (Dst) index with plasma density measurements from a worldwide network of 132 vertical incidence ionosondes to develop a picture of global scale changes in peak plasma density due to geomagnetic storms. Vertical incidence ionosondes provide measurements of the critical frequency of the ionospheric F2 layer (foF2), a direct measure of the peak electron density (NmF2) of the ionosphere. By dissecting the NmF2 perturbations with respect to the local time at storm onset, season, and storm intensity, it is found that (i) the storm-associated depletions (negative storm effects) and enhancements (positive storm effects) are driven by different but related physical mechanisms, and (ii) the depletion mechanism tends to dominate over the enhancement mechanism. The negative storm effects, which are detrimental to HF radio links, are found to start immediately after geomagnetic storm onset in the nightside high-latitude ionosphere. The depletions in the dayside high-latitude ionosphere are delayed by a few hours. The equatorward expansion of negative storm effects is found to be regulated by storm intensity (farthest equatorward and deepest during intense storms), season (largest in summer), and time of day (generally deeper on the nightside). In contrast, positive storm effects typically occur on the dayside midlatitude and low-latitude ionospheric regions when the storms are in the main phase, regardless of the season. Closer to the magnetic equator, moderate density enhancements last up to 40 h during the recovery phase of equinox storms, regardless of the local time. Strikingly, high-latitude plasma densities are moderately enhanced for up to 60 h prior to the actual onset of storms during the equinoxes and summer; a potential precursor of a geomagnetic storm.

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

NASA Astrophysics Data System (ADS)

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

1998-08-01

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

Ultrafast molecular processes mapped by femtosecond x-ray diffraction

NASA Astrophysics Data System (ADS)

Elsaesser, Thomas

2012-02-01

X-ray diffraction with a femtosecond time resolution allows for mapping photoinduced structural dynamics on the length scale of a chemical bond and in the time domain of atomic and molecular motion. In a pump-probe approach, a femtosecond excitation pulse induces structural changes which are probed by diffracting a femtosecond hard x-ray pulse from the excited sample. The transient angular positions and intensities of diffraction peaks give insight into the momentary atomic or molecular positions and into the distribution of electronic charge density. The simultaneous measurement of changes on different diffraction peaks is essential for determining atom positions and charge density maps with high accuracy. Recent progress in the generation of ultrashort hard x-ray pulses (Cu Kα, wavelength λ=0.154 nm) in laser-driven plasma sources has led to the implementation of the powder diffraction and the rotating crystal method with a time resolution of 100 fs. In this contribution, we report new results from powder diffraction studies of molecular materials. A first series of experiments gives evidence of a so far unknown concerted transfer of electrons and protons in ammonium sulfate [(NH4)2SO4], a centrosymmetric structure. Charge transfer from the sulfate groups results in the sub-100 fs generation of a confined electron channel along the c-axis of the unit cell which is stabilized by transferring protons from the adjacent ammonium groups into the channel. Time-dependent charge density maps display a periodic modulation of the channel's charge density by low-frequency lattice motions with a concerted electron and proton motion between the channel and the initial proton binding site. A second study addresses atomic rearrangements and charge dislocations in the non-centrosymmetric potassium dihydrogen phosphate [KH2PO4, KDP]. Photoexcitation generates coherent low-frequency motions along the LO and TO phonon coordinates, leaving the average atomic positions unchanged. The time-dependent maps of electron density demonstrate a concomitant oscillatory relocation of electronic charge with a spatial amplitude of the order of a chemical bond length, two orders of magnitude larger than the vibrational amplitudes. The coherent phonon motions drive the charge relocation, similar to a soft mode driven phase transition between the ferro- and paraelectric phase of KDP.

Occultation Experiment: Results of the First Direct Measurement of Mars's Atmosphere and Ionosphere.

PubMed

Kliore, A; Cain, D L; Levy, G S; Eshleman, V R; Fjeldbo, G; Drake, F D

1965-09-10

Changes in the frequency, phase, and amplitude of the Mariner IV radio signal, caused by passage through the atmosphere and ionosphere of Mars, were observed immediately before and after occultation by the planet. Preliminary analysis of these effects has yielded estimates of the refractivity and density of the atmosphere near the surface, the scale height in the atmosphere, and the electron density profile of the Martian ionosphere. The atmospheric density, temperature, and scale height are lower than previously predicted, as are the maximum density, temperature, scale height, and altitude of the ionosphere.

Determining energy balance in the flaring chromosphere from oxygen V line ratios

NASA Astrophysics Data System (ADS)

Graham, D. R.; Fletcher, L.; Labrosse, N.

2015-12-01

Context. The impulsive phase of solar flares is a time of rapid energy deposition and heating in the lower solar atmosphere, leading to changes in the temperature and density structure of the region. Aims: We use an O v density diagnostic formed from the λ192 /λ248 line ratio, provided by the Hinode/EIS instrument, to determine the density of flare footpoint plasma at O v formation temperatures of ~2.5 × 105 K, giving a constraint on the properties of the heated transition region. Methods: Hinode/EIS rasters from 2 small flare events in December 2007 were used. Raster images were co-aligned to identify and establish the footpoint pixels, multiple-component Gaussian line fitting of the spectra was carried out to isolate the density diagnostic pair, and the density was calculated for several footpoint areas. The assumptions of equilibrium ionisation and optically-thin radiation for the O v lines used were assessed and found to be acceptable. For one of the events, properties of the electron distribution were deduced from earlier RHESSI hard X-ray observations. These were used to calculate the plasma heating rate delivered by an electron beam for 2 semi-empirical atmospheres under collisional thick-target assumptions. The radiative loss rate for this plasma was also calculated for comparison with possible energy input mechanisms. Results: Electron number densities of up to 1011.9 cm-3 were measured during the flare impulsive phase using the O v λ192 /λ248 diagnostic ratio. The heating rate delivered by an electron beam was found to exceed the radiative losses at this density, corresponding to a height of 450 km, and when assuming a completely ionised target atmosphere far exceed the losses but at a height of 1450-1600 km. A chromospheric thickness of 70-700 km was found to be required to balance a conductive input to the O v-emitting region with radiative losses. Conclusions: Electron densities have been observed in footpoint sources at transition region temperatures, comparable to previous results but with improved spatial information. The observed densities can be explained by heating of the chromosphere by collisional electrons, with O v formed at heights of 450-1600 km above the photosphere, depending on the atmospheric ionisation fraction.

ELECTRON-CAPTURE AND β-DECAY RATES FOR sd-SHELL NUCLEI IN STELLAR ENVIRONMENTS RELEVANT TO HIGH-DENSITY O–NE–MG CORES

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

Suzuki, Toshio; Toki, Hiroshi; Nomoto, Ken’ichi, E-mail: suzuki@phys.chs.nihon-u.ac.jp

Electron-capture and β-decay rates for nuclear pairs in the sd-shell are evaluated at high densities and high temperatures relevant to the final evolution of electron-degenerate O–Ne–Mg cores of stars with initial masses of 8–10 M{sub ⊙}. Electron capture induces a rapid contraction of the electron-degenerate O–Ne–Mg core. The outcome of rapid contraction depends on the evolutionary changes in the central density and temperature, which are determined by the competing processes of contraction, cooling, and heating. The fate of the stars is determined by these competitions, whether they end up with electron-capture supernovae or Fe core-collapse supernovae. Since the competing processes aremore » induced by electron capture and β-decay, the accurate weak rates are crucially important. The rates are obtained for pairs with A = 20, 23, 24, 25, and 27 by shell-model calculations in the sd-shell with the USDB Hamiltonian. Effects of Coulomb corrections on the rates are evaluated. The rates for pairs with A = 23 and 25 are important for nuclear Urca processes that determine the cooling rate of the O–Ne–Mg core, while those for pairs with A = 20 and 24 are important for the core contraction and heat generation rates in the core. We provide these nuclear rates at stellar environments in tables with fine enough meshes at various densities and temperatures for studies of astrophysical processes sensitive to the rates. In particular, the accurate rate tables are crucially important for the final fates of not only O–Ne–Mg cores but also a wider range of stars, such as C–O cores of lower-mass stars.« less

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

NASA Astrophysics Data System (ADS)

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

2002-05-01

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

Plasma and cyclotron frequency effects on output power of the plasma wave-pumped free-electron lasers

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

Zolghadr, S. H.; Jafari, S., E-mail: sjafari@guilan.ac.ir; Raghavi, A.

2016-05-15

Significant progress has been made employing plasmas in the free-electron lasers (FELs) interaction region. In this regard, we study the output power and saturation length of the plasma whistler wave-pumped FEL in a magnetized plasma channel. The small wavelength of the whistler wave (in sub-μm range) in plasma allows obtaining higher radiation frequency than conventional wiggler FELs. This configuration has a higher tunability by adjusting the plasma density relative to the conventional ones. A set of coupled nonlinear differential equations is employed which governs on the self-consistent evolution of an electromagnetic wave. The electron bunching process of the whistler-pumped FELmore » has been investigated numerically. The result reveals that for a long wiggler length, the bunching factor can appreciably change as the electron beam propagates through the wiggler. The effects of plasma frequency (or plasma density) and cyclotron frequency on the output power and saturation length have been studied. Simulation results indicate that with increasing the plasma frequency, the power increases and the saturation length decreases. In addition, when density of background plasma is higher than the electron beam density (i.e., for a dense plasma channel), the plasma effects are more pronounced and the FEL-power is significantly high. It is also found that with increasing the strength of the external magnetic field frequency, the power decreases and the saturation length increases, noticeably.« less

The non-thermal origin of the tokamak low-density stability limit

DOE PAGES

Paz-Soldan, C.; La Haye, R. J.; Shiraki, D.; ...

2016-04-13

DIII-D plasmas at very low density exhibit onset of n=1 error field (EF) penetration (the `low-density locked mode') not at a critical density or EF, but instead at a critical level of runaway electron (RE) intensity. Raising the density during a discharge does not avoid EF penetration, so long as RE growth proceeds to the critical level. Penetration is preceded by non-thermalization of the electron cyclotron emission, anisotropization of the total pressure, synchrotron emission shape changes, as well as decreases in the loop voltage and bulk thermal electron temperature. The same phenomena occur despite various types of optimal EF correction,more » and in some cases modes are born rotating. Similar phenomena are also found at the low-density limit in JET. These results stand in contrast to the conventional interpretation of the low-density stability limit as being due to residual EFs and demonstrate a new pathway to EF penetration instability due to REs. Existing scaling laws for penetration project to increasing EF sensitivity as bulk temperatures decrease, though other possible mechanisms include classical tearing instability, thermo-resistive instability, and pressure-anisotropy driven instability. Regardless of first-principles mechanism, known scaling laws for Ohmic energy confinement combined with theoretical RE production rates allow rough extrapolation of the RE criticality condition, and thus, the low-density limit to other tokamaks. Furthermore, the extrapolated low-density limit by this pathway decreases with increasing machine size and is considerably below expected operating conditions for ITER. While likely unimportant for ITER, this effect can explain the low-density limit of existing tokamaks operating with small residual EFs.« 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.

Ion thruster performance model

NASA Technical Reports Server (NTRS)

Brophy, J. R.

1984-01-01

A model of ion thruster performance is developed for high flux density, cusped magnetic field thruster designs. This model is formulated in terms of the average energy required to produce an ion in the discharge chamber plasma and the fraction of these ions that are extracted to form the beam. The direct loss of high energy (primary) electrons from the plasma to the anode is shown to have a major effect on thruster performance. The model provides simple algebraic equations enabling one to calculate the beam ion energy cost, the average discharge chamber plasma ion energy cost, the primary electron density, the primary-to-Maxwellian electron density ratio and the Maxwellian electron temperature. Experiments indicate that the model correctly predicts the variation in plasma ion energy cost for changes in propellant gas (Ar, Kr and Xe), grid transparency to neutral atoms, beam extraction area, discharge voltage, and discharge chamber wall temperature. The model and experiments indicate that thruster performance may be described in terms of only four thruster configuration dependent parameters and two operating parameters. The model also suggests that improved performance should be exhibited by thruster designs which extract a large fraction of the ions produced in the discharge chamber, which have good primary electron and neutral atom containment and which operate at high propellant flow rates.

Exact-exchange spin-density functional theory of Wigner localization and phase transitions in quantum rings

NASA Astrophysics Data System (ADS)

Arnold, Thorsten; Siegmund, Marc; Pankratov, Oleg

2011-08-01

We apply exact-exchange spin-density functional theory in the Krieger-Li-Iafrate approximation to interacting electrons in quantum rings of different widths. The rings are threaded by a magnetic flux that induces a persistent current. A weak space and spin symmetry breaking potential is introduced to allow for localized solutions. As the electron-electron interaction strength described by the dimensionless parameter rS is increased, we observe—at a fixed spin magnetic moment—the subsequent transition of both spin sub-systems from the Fermi liquid to the Wigner crystal state. A dramatic signature of Wigner crystallization is that the persistent current drops sharply with increasing rS. We observe simultaneously the emergence of pronounced oscillations in the spin-resolved densities and in the electron localization functions indicating a spatial electron localization showing ferrimagnetic order after both spin sub-systems have undergone the Wigner crystallization. The critical rSc at the transition point is substantially smaller than in a fully spin-polarized system and decreases further with decreasing ring width. Relaxing the constraint of a fixed spin magnetic moment, we find that on increasing rS the stable phase changes from an unpolarized Fermi liquid to an antiferromagnetic Wigner crystal and finally to a fully polarized Fermi liquid.

Exact-exchange spin-density functional theory of Wigner localization and phase transitions in quantum rings.

PubMed

Arnold, Thorsten; Siegmund, Marc; Pankratov, Oleg

2011-08-24

We apply exact-exchange spin-density functional theory in the Krieger-Li-Iafrate approximation to interacting electrons in quantum rings of different widths. The rings are threaded by a magnetic flux that induces a persistent current. A weak space and spin symmetry breaking potential is introduced to allow for localized solutions. As the electron-electron interaction strength described by the dimensionless parameter r(S) is increased, we observe-at a fixed spin magnetic moment-the subsequent transition of both spin sub-systems from the Fermi liquid to the Wigner crystal state. A dramatic signature of Wigner crystallization is that the persistent current drops sharply with increasing r(S). We observe simultaneously the emergence of pronounced oscillations in the spin-resolved densities and in the electron localization functions indicating a spatial electron localization showing ferrimagnetic order after both spin sub-systems have undergone the Wigner crystallization. The critical r(S)(c) at the transition point is substantially smaller than in a fully spin-polarized system and decreases further with decreasing ring width. Relaxing the constraint of a fixed spin magnetic moment, we find that on increasing r(S) the stable phase changes from an unpolarized Fermi liquid to an antiferromagnetic Wigner crystal and finally to a fully polarized Fermi liquid. © 2011 IOP Publishing Ltd

Tuning the Electron-Transport and Electron-Accepting Abilities of Dyes through Introduction of Different π-Conjugated Bridges and Acceptors for Dye-Sensitized Solar Cells.

PubMed

Li, Yuanzuo; Sun, Chaofan; Song, Peng; Ma, Fengcai; Yang, Yanhui

2017-02-17

A series of dyes, containing thiophene and thieno[3,2-b]thiophene as π-conjugated bridging units and six kinds of groups as electron acceptors, were designed for dye-sensitized solar cells (DSSCs). The ground- and excited-state properties of the designed dyes were investigated by using density functional theory (DFT) and time-dependent DFT, respectively. Moreover, the parameters affecting the short-circuit current density and open-circuit voltage were calculated to predict the photoelectrical performance of each dye. In addition, the charge difference density was presented through a three-dimensional (3D) real-space analysis method to investigate the electron-injection mechanism in the complexes. Our results show that the longer conjugated bridge would inhibit the intramolecular charge transfer, thereby affecting the photoelectrical properties of DSSCs. Similarly, owing to the lowest chemical hardness, largest electron-accepting ability, dipole moment (μnormal ) and the change in the energy of the TiO 2 conduction band (ΔECB ), the dye with a (E)-3-(4-(benzo[c][1,2,5]thiadiazol-4-yl)phenyl)-2-cyanoacrylic acid (TCA) acceptor group would exhibit the most significant photoelectrical properties among the designed dyes. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Identification of parameters through which surface chemistry determines the lifetimes of hot electrons in small Au nanoparticles

PubMed Central

Aruda, Kenneth O.; Tagliazucchi, Mario; Sweeney, Christina M.; Hannah, Daniel C.; Schatz, George C.; Weiss, Emily A.

2013-01-01

This paper describes measurements of the dynamics of hot electron cooling in photoexcited gold nanoparticles (Au NPs) with diameters of ∼3.5 nm, and passivated with either a hexadecylamine or hexadecanethiolate adlayer, using ultrafast transient absorption spectroscopy. Fits of these dynamics with temperature-dependent Mie theory reveal that both the electronic heat capacity and the electron–phonon coupling constant are larger for the thiolated NPs than for the aminated NPs, by 40% and 30%, respectively. Density functional theory calculations on ligand-functionalized Au slabs show that the increase in these quantities is due to an increased electronic density of states near the Fermi level upon ligand exchange from amines to thiolates. The lifetime of hot electrons, which have thermalized from the initial plasmon excitation, increases with increasing electronic heat capacity, but decreases with increasing electron–phonon coupling, so the effects of changing surface chemistry on these two quantities partially cancel to yield a hot electron lifetime of thiolated NPs that is only 20% longer than that of aminated NPs. This analysis also reveals that incorporation of a temperature-dependent electron–phonon coupling constant is necessary to adequately fit the dynamics of electron cooling. PMID:23440215

Stabilization of electron-scale turbulence by electron density gradient in national spherical torus experiment

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

Ruiz Ruiz, J.; White, A. E.; Ren, Y.

2015-12-15

Theory and experiments have shown that electron temperature gradient (ETG) turbulence on the electron gyro-scale, k{sub ⊥}ρ{sub e} ≲ 1, can be responsible for anomalous electron thermal transport in NSTX. Electron scale (high-k) turbulence is diagnosed in NSTX with a high-k microwave scattering system [D. R. Smith et al., Rev. Sci. Instrum. 79, 123501 (2008)]. Here we report on stabilization effects of the electron density gradient on electron-scale density fluctuations in a set of neutral beam injection heated H-mode plasmas. We found that the absence of high-k density fluctuations from measurements is correlated with large equilibrium density gradient, which ismore » shown to be consistent with linear stabilization of ETG modes due to the density gradient using the analytical ETG linear threshold in F. Jenko et al. [Phys. Plasmas 8, 4096 (2001)] and linear gyrokinetic simulations with GS2 [M. Kotschenreuther et al., Comput. Phys. Commun. 88, 128 (1995)]. We also found that the observed power of electron-scale turbulence (when it exists) is anti-correlated with the equilibrium density gradient, suggesting density gradient as a nonlinear stabilizing mechanism. Higher density gradients give rise to lower values of the plasma frame frequency, calculated based on the Doppler shift of the measured density fluctuations. Linear gyrokinetic simulations show that higher values of the electron density gradient reduce the value of the real frequency, in agreement with experimental observation. Nonlinear electron-scale gyrokinetic simulations show that high electron density gradient reduces electron heat flux and stiffness, and increases the ETG nonlinear threshold, consistent with experimental observations.« less

Thermal conductivity of graphene with defects induced by electron beam irradiation.

PubMed

Malekpour, Hoda; Ramnani, Pankaj; Srinivasan, Srilok; Balasubramanian, Ganesh; Nika, Denis L; Mulchandani, Ashok; Lake, Roger K; Balandin, Alexander A

2016-08-14

We investigate the thermal conductivity of suspended graphene as a function of the density of defects, ND, introduced in a controllable way. High-quality graphene layers are synthesized using chemical vapor deposition, transferred onto a transmission electron microscopy grid, and suspended over ∼7.5 μm size square holes. Defects are induced by irradiation of graphene with the low-energy electron beam (20 keV) and quantified by the Raman D-to-G peak intensity ratio. As the defect density changes from 2.0 × 10(10) cm(-2) to 1.8 × 10(11) cm(-2) the thermal conductivity decreases from ∼(1.8 ± 0.2) × 10(3) W mK(-1) to ∼(4.0 ± 0.2) × 10(2) W mK(-1) near room temperature. At higher defect densities, the thermal conductivity reveals an intriguing saturation-type behavior at a relatively high value of ∼400 W mK(-1). The thermal conductivity dependence on the defect density is analyzed using the Boltzmann transport equation and molecular dynamics simulations. The results are important for understanding phonon - point defect scattering in two-dimensional systems and for practical applications of graphene in thermal management.

Evolution of two-dimensional plasma parameters in the plane of the wafer during the E- to H- and H- to E-mode transition in an inductively coupled plasma

NASA Astrophysics Data System (ADS)

Park, Il-Seo; Kim, Kyung-Hyun; Kim, Tae-Woo; Kim, Kwan-Youg; Moon, Ho-Jun; Chung, Chin-Wook

2018-05-01

The evolution of plasma parameters during the transition from E- to H- and from H- to E-mode is measured at the wafer level two-dimensionally at low and high pressures. The plasma parameters, such as electron density and electron temperature, are obtained through a floating harmonic sideband method. During the E- to H-mode transition, while the electron kinetics remains in the non-local regime at low pressure, the electron kinetics is changed from the non-local to the local regime at high pressure. The two-dimensional profiles of the electron density at two different pressures have similar convex shape despite different electron kinetics. However, in the case of the electron temperature, at high pressure, the profiles of the electron temperature are changed from flat to convex shape. These results can be understood by the diffusion of the plasma to the wafer-level probe. Moreover, between the transition of E to H and reverse H to E, hysteresis is observed even at the wafer level. The hysteresis is clearly shown at high pressure compared to low pressure. This can be explained by a variation of collisional energy loss including effects of electron energy distribution function (bi-Maxwellian, Maxwellian, Druyvesteyn distribution) on the rate constant and multistep ionization of excited state atoms. During the E- to H-mode transition, Maxwellization is caused by increased electron‑electron collisions, which reduces the collisional energy loss at high pressure (Druyvesteyn distribution) and increases it at low pressure (bi-Maxwellian distribution). Thus, the hysteresis is intensified at high pressure because the reduced collisional energy loss leads to higher ionization efficiency.

First-principles study of the effect of functional groups on polyaniline backbone

PubMed Central

Chen, X. P.; Jiang, J. K.; Liang, Q. H.; Yang, N.; Ye, H. Y.; Cai, M.; Shen, L.; Yang, D. G.; Ren, T. L.

2015-01-01

We present a first-principles density functional theory study focused on how the chemical and electronic properties of polyaniline are adjusted by introducing suitable substituents on a polymer backbone. Analyses of the obtained energy barriers, reaction energies and minimum energy paths indicate that the chemical reactivity of the polyaniline derivatives is significantly enhanced by protonic acid doping of the substituted materials. Further study of the density of states at the Fermi level, band gap, HOMO and LUMO shows that both the unprotonated and protonated states of these polyanilines are altered to different degrees depending on the functional group. We also note that changes in both the chemical and electronic properties are very sensitive to the polarity and size of the functional group. It is worth noting that these changes do not substantially alter the inherent chemical and electronic properties of polyaniline. Our results demonstrate that introducing different functional groups on a polymer backbone is an effective approach to obtain tailored conductive polymers with desirable properties while retaining their intrinsic properties, such as conductivity. PMID:26584671

Importance of Relativistic Effects and Electron Correlation in Structure Factors and Electron Density of Diphenyl Mercury and Triphenyl Bismuth.

PubMed

Bučinský, Lukáš; Jayatilaka, Dylan; Grabowsky, Simon

2016-08-25

This study investigates the possibility of detecting relativistic effects and electron correlation in single-crystal X-ray diffraction experiments using the examples of diphenyl mercury (HgPh2) and triphenyl bismuth (BiPh3). In detail, the importance of electron correlation (ECORR), relativistic effects (REL) [distinguishing between total, scalar and spin-orbit (SO) coupling relativistic effects] and picture change error (PCE) on the theoretical electron density, its topology and its Laplacian using infinite order two component (IOTC) wave functions is discussed. This is to develop an understanding of the order of magnitude and shape of these different effects as they manifest in the electron density. Subsequently, the same effects are considered for the theoretical structure factors. It becomes clear that SO and PCE are negligible, but ECORR and scalar REL are important in low- and medium-order reflections on absolute and relative scales-not in the high-order region. As a further step, Hirshfeld atom refinement (HAR) and subsequent X-ray constrained wavefunction (XCW) fitting have been performed for the compound HgPh2 with various relativistic and nonrelativistic wave functions against the experimental structure factors. IOTC calculations of theoretical structure factors and relativistic HAR as well as relativistic XCW fitting are presented for the first time, accounting for both scalar and spin-orbit relativistic effects.

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.

Response of the plasma to the size of an anode electrode biased near the plasma potential

DOE PAGES

Barnat, E. V.; Laity, G. R.; Baalrud, S. D.

2014-10-01

As the size of a positively biased electrode increases, the nature of the interface formed between the electrode and the host plasma undergoes a transition from an electron-rich structure (electron sheath) to an intermediate structure containing both ion and electron rich regions (double layer) and ultimately forms an electron-depleted structure (ion sheath). In this study, measurements are performed to further test how the size of an electron-collecting electrode impacts the plasma discharge the electrode is immersed in. This is accomplished using a segmented disk electrode in which individual segments are individually biased to change the effective surface area of themore » anode. Measurements of bulk plasma parameters such as the collected current density, plasma potential, electron density, electron temperature and optical emission are made as both the size and the bias placed on the electrode are varied. Abrupt transitions in the plasma parameters resulting from changing the electrode surface area are identified in both argon and helium discharges and are compared to the interface transitions predicted by global current balance [S. D. Baalrud, N. Hershkowitz, and B. Longmier, Phys. Plasmas 14, 042109 (2007)]. While the size-dependent transitions in argon agree, the size-dependent transitions observed in helium systematically occur at lower electrode sizes than those nominally derived from prediction. Thus, the discrepancy in helium is anticipated to be caused by the finite size of the interface that increases the effective area offered to the plasma for electron loss to the electrode.« less

Pressure-induced Lifshitz transition in NbP: Raman, x-ray diffraction, electrical transport, and density functional theory

NASA Astrophysics Data System (ADS)

Gupta, Satyendra Nath; Singh, Anjali; Pal, Koushik; Muthu, D. V. S.; Shekhar, C.; Qi, Yanpeng; Naumov, Pavel G.; Medvedev, Sergey A.; Felser, C.; Waghmare, U. V.; Sood, A. K.

2018-02-01

We report high-pressure Raman, synchrotron x-ray diffraction, and electrical transport studies on Weyl semimetals NbP and TaP along with first-principles density functional theoretical (DFT) analysis. The frequencies of first-order Raman modes of NbP harden with increasing pressure and exhibit a slope change at Pc˜9 GPa. The pressure-dependent resistivity exhibits a minimum at Pc. The temperature coefficient of resistivity below Pc is positive as expected for semimetals but changes significantly in the high-pressure phase. Using DFT calculations, we show that these anomalies are associated with a pressure-induced Lifshitz transition, which involves the appearance of electron and hole pockets in its electronic structure. In contrast, the results of Raman and synchrotron x-ray diffraction experiments on TaP and DFT calculations show that TaP is quite robust under pressure and does not undergo any phase transition.

How the Electronic Structure in URu2Si2 Changes with Temperature: A High-Resolution Compton Scattering Study

NASA Astrophysics Data System (ADS)

Koizumi, Akihisa; Kubo, Yasunori; Motoyama, Gaku; Yamamura, Tomoo; Sakurai, Yoshiharu

2018-06-01

We have measured directional Compton profiles on the (001) plane in URu2Si2 single crystal at several temperatures. Two-dimensional electron occupation number densities (2D-EONDs) were obtained from the profiles through electron momentum reconstruction and Lock-Crisp-West folding analyses. We have also performed band calculations based on 5f-electron itinerant and localized models and derived theoretical 2D-EONDs for comparison. The experimental 2D-EOND at 300 K is well described by the localized model, and the 2D-EOND at 10 K is consistent with the theoretical one based on the itinerant model. The difference between 2D-EONDs at 30 and 100 K reflects a gradual change in the electronic structure, which reveals some of the crossover phenomena from localized to itinerant states. The change from localized to itinerant states is also reflected in a B(r) function, which is obtained in the reconstruction analysis and is an autocorrelation function of the wave function in the position space. The process by which the electronic structure in URu2Si2 changes is demonstrated through a series of experimental results.

Temperature gradients due to adiabatic plasma expansion in a magnetic nozzle

NASA Astrophysics Data System (ADS)

Sheehan, J. P.; Longmier, B. W.; Bering, E. A.; Olsen, C. S.; Squire, J. P.; Ballenger, M. G.; Carter, M. D.; Cassady, L. D.; Díaz, F. R. Chang; Glover, T. W.; Ilin, A. V.

2014-08-01

A mechanism for ambipolar ion acceleration in a magnetic nozzle is proposed. The plasma is adiabatic (i.e., does not exchange energy with its surroundings) in the diverging section of a magnetic nozzle so any energy lost by the electrons must be transferred to the ions via the electric field. Fluid theory indicates that the change in plasma potential is proportional to the change in average electron energy. These predictions were compared to measurements in the VX-200 experiment which has conditions conducive to ambipolar ion acceleration. A planar Langmuir probe was used to measure the plasma potential, electron density, and electron temperature for a range of mass flow rates and power levels. Axial profiles of those parameters were also measured, showing consistency with the adiabatic ambipolar fluid theory.

The electron content of the southern mid-latitude ionosphere, 1965-1971.

NASA Technical Reports Server (NTRS)

Titheridge, J. E.

1973-01-01

Continuous accurate records of the electron content of the ionosphere are obtained at Auckland (ionosphere point at 34 deg S geographic, 38 deg geomagnetic) and at Invercargill (42 deg S geographic, 47 deg geomagnetic). Mean hourly values scaled from these records are used to show the average diurnal, seasonal and solar cycle changes in the ionosphere from June 1965 to August 1971. The mean daytime electron content shows no seasonal anomaly at any stage of the solar cycle, at 34 deg S. There is some anomaly at 42 deg S, particularly near solar maximum. The anomaly becomes quite marked in terms of peak density because of a contraction of the ionosphere in winter. The mean amplitude of the day-to-day fluctuations in electron content shows no appreciable solar cycle change.

Very low frequency radio signatures of transient luminous events above thunderstorms

NASA Astrophysics Data System (ADS)

Marshall, Robert Andrew

Lightning discharges emit intense optical and acoustic energy, in the form of lightning and thunder, respectively, but a large amount of energy is emitted as radio-frequency electromagnetic pulses (EMP). These pulses can be detected thousands of kilometers away, thanks to efficient propagation in the waveguide formed by the conducting Earth and the overlying ionosphere. In addition, intense discharges interact with the overlying ionosphere at 80-100 km altitude. The EMP-ionosphere interaction is directly observed in one manifestation as the bright transient optical emissions known as "elves", but in addition, the interaction can directly modify the free electron density in the nighttime lower ionosphere. Modifications of the ionospheric electron density can be detected via subionospheric Very Low Frequency (VLF) remote sensing. In this method, coherent signals from powerful VLF transmitters, built for submarine communication and operated by the Navy, are monitored and their amplitude and phase are tracked in time. The variations of these signais are used to sense ionospheric modifications through rapid changes in the received amplitude and/or phase when the transmitted signal propagates through an ionospheric perturbation. When these perturbations are caused by lightning, they are known as "Early VLF" perturbations, due to the negligible delay between the lightning discharge and the appearance of the VLF signal change, whereas lightning-induced electron precipitation (LEP) events have a delay of 1--2 seconds. In this work, correlations between VLF signatures and optical events are used to show that these Early VLF events may be the signature of ionospheric modification by in-cloud (IC) lightning discharges. While the more impressive cloud-to-ground (CG) lightning discharges are more commonly observed and better understood, they are outnumbered in occurrence 3:1 by IC discharges, whose effects may be relatively stronger in the overlying ionosphere. We use a 3D time-domain model of the lightning EMP-ionosphere interaction to calculate expected ionospheric density changes from IC discharges. We find that bursts of IC-EMPs can significantly modify the lower ionosphere, with both increases and decreases in electron density. We then use a frequency-domain model of the VLF transmitter signal propagation in the Earth-ionosphere waveguide to a receiver to show that these density changes are consistent with measurements. Our results demonstrate that these Early VLF events, which are ubiquitous in VLF data, are signatures of the effects of in-cloud lightning, and that they can be used to quantify the effects of IC lightning on the ionosphere during an intense thunderstorm.

An improved model to estimate trapping parameters in polymeric materials and its application on normal and aged low-density polyethylenes

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

Liu, Ning, E-mail: nl4g12@soton.ac.uk; He, Miao; Alghamdi, Hisham

2015-08-14

Trapping parameters can be considered as one of the important attributes to describe polymeric materials. In the present paper, a more accurate charge dynamics model has been developed, which takes account of charge dynamics in both volts-on and off stage into simulation. By fitting with measured charge data with the highest R-square value, trapping parameters together with injection barrier of both normal and aged low-density polyethylene samples were estimated using the improved model. The results show that, after long-term ageing process, the injection barriers of both electrons and holes is lowered, overall trap depth is shallower, and trap density becomesmore » much greater. Additionally, the changes in parameters for electrons are more sensitive than those of holes after ageing.« less

Chemistry of sprite discharges through ion-neutral reactions

NASA Astrophysics Data System (ADS)

Hiraki, Y.; Kasai, Y.; Fukunishi, H.

2008-02-01

We estimate the concentration changes, caused by a single streamer in sprites, of ozone and related minor species as odd nitrogen (NOx) and hydrogen (HOx) families in the upper stratosphere and mesosphere. The streamer has an intense electric field and high electron density at its head where a large number of chemically-radical ions and atoms are produced through electron impact on neutral molecules. After propagation of the streamer, the densities of minor species can be perturbed through ion-neutral chemical reactions initiated by the relaxation of these radical products. We evaluate the production rates of ions and atoms using electron kinetics model and assuming the electric field and electron density in the streamer head. We calculate the density variations mainly for NOx, Ox, and HOx species using a one-dimensional model of the neutral and ion composition of the middle atmosphere, including the effect of the sprite streamer. Results at the nighttime condition show that the densities of NO, O3, H, and OH increase suddenly through reactions triggered by firstly produced atomic nitrogen and oxygen, and electrons just after streamer initiation. It is shown that NO and NO2 still remain for 1 h by a certain order of increase with their source-sink balance predominantly around 60 km; for other species, increases in O3, OH, HO2, and H2O2 still remain in the range of 40-70 km. From this affirmative result of long time behavior previously not presented, we emphasize that sprites would have a power to impact on local chemistry at night. We also discuss comparison with previous studies and suggestion for satellite observations.

Chemistry of sprite discharges through ion-neutral reactions

NASA Astrophysics Data System (ADS)

Hiraki, Y.; Kasai, Y.; Fukunishi, H.

2008-07-01

We estimate the concentration changes, caused by streamer discharge in sprites, of ozone and related minor species as odd nitrogen (NOx) and hydrogen (HOx) families in the upper stratosphere and mesosphere. The streamer has an intense electric field and high electron density at its head, where a large number of chemically-radical ions and atoms are produced through electron impact on neutral molecules. After its propagation, densities of minor species can be perturbed through ion-neutral chemical reactions initiated by the relaxation of these radical products. We evaluate the production rates of ions and atoms using an electron kinetics model and by assuming that the electric field and electron density are in the head region. We calculate the density variations mainly for NOx, Ox, and HOx species using a one-dimensional model of the neutral and ion composition of the middle atmosphere, including the effect of the sprite streamer. Results at the nighttime condition show that the densities of NO, O3, H, and OH increase suddenly through reactions triggered by the first atomic nitrogen and oxygen product, and electrons just after streamer initiation. It is shown that NO and NO2 still remain for 1 h by a certain order of increase with their source-sink balance, predominantly around 60 km; for other species, increases in O3, OH, HO2, and H2O2 still remain in the range of 40 70 km. From this affirmative result of long-time behavior previously not presented, we emphasize that sprites would have the power to impact local chemistry at night. We also discuss the consistency with previous theoretical and observational studies, along with future suggestions.

Qualification and implementation of line ratio spectroscopy on helium as plasma edge diagnostic at ASDEX Upgrade

NASA Astrophysics Data System (ADS)

Griener, M.; Muñoz Burgos, J. M.; Cavedon, M.; Birkenmeier, G.; Dux, R.; Kurzan, B.; Schmitz, O.; Sieglin, B.; Stroth, U.; Viezzer, E.; Wolfrum, E.; the ASDEX Upgrade Team

2018-02-01

A new thermal helium beam diagnostic has been implemented as plasma edge diagnostic at the ASDEX Upgrade (AUG) tokamak. The helium beam is built to measure the electron density n e and temperature T e simultaneously with high spatial and temporal resolution in order to investigate steady-state as well as fast transport processes in the plasma edge region. For the thermal helium beam emission line ratio spectroscopy, neutral helium is locally injected into the plasma by a piezo valve. This enabled the measurement of the line resolved emission intensities of seven He I lines for different plasma scenarios in AUG. The different line ratios can be used together with a collisional-radiative model (CRM) to reconstruct the underlying electron temperature and density. Ratios from the same spin species are used for the electron density reconstruction, whereas spin mixed ratios are sensitive to electron temperature changes. The different line ratios as well as different CRMs are tested for their suitability for diagnostic applications. Furthermore their consistency in calculating identical parameters is validated and the resulting profiles are compared to other available diagnostics at AUG.

Local thermodynamic equilibrium in rapidly heated high energy density plasmas

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

Aslanyan, V.; Tallents, G. J.

Emission spectra and the dynamics of high energy density plasmas created by optical and Free Electron Lasers (FELs) depend on the populations of atomic levels. Calculations of plasma emission and ionization may be simplified by assuming Local Thermodynamic Equilibrium (LTE), where populations are given by the Saha-Boltzmann equation. LTE can be achieved at high densities when collisional processes are much more significant than radiative processes, but may not be valid if plasma conditions change rapidly. A collisional-radiative model has been used to calculate the times taken by carbon and iron plasmas to reach LTE at varying densities and heating rates.more » The effect of different energy deposition methods, as well as Ionization Potential Depression are explored. This work shows regimes in rapidly changing plasmas, such as those created by optical lasers and FELs, where the use of LTE is justified, because timescales for plasma changes are significantly longer than the times needed to achieve an LTE ionization balance.« less

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.

Crystal structure of simple metals at high pressures

NASA Astrophysics Data System (ADS)

Degtyareva, Olga

2010-09-01

The effects of pressure on the crystal structure of simple (or sp-) elements are analysed in terms of changes in coordination number, packing density, and interatomic distances, and general rules are established. In the polyvalent elements from groups 14-17, the covalently bonded structures tend to transform to metallic phases with a gradual increase in coordination number and packing density, a behaviour normally expected under pressure. Group 1 and 2 metallic elements, however, show a reverse trend towards structures with low packing density due to intricate changes in their electronic structure. Complex crystal structures such as host-guest and incommensurately modulated structures found in these elements are given special attention in this review in an attempt to determine their role in the observed phase-transition sequences.

Analysis of hydrogen plasma in MPCVD reactor

NASA Astrophysics Data System (ADS)

Shivkumar, Gayathri

The aim of this work is to build a numerical model that can predict the plasma properties of hydrogen plasmas inside a Seki Technotron Corp. AX5200S MPCVD system so that it may be used to understand and optimize the conditions for the growth of carbon nanostructures. A 2D model of the system is used in the finite element high frequency Maxwell solver and heat trasfer solver in COMSOL Multiphysics, where the solvers are coupled with user defined functions to analyze the plasma. A simplified chemistry model is formulated in order to determine the electron temperature in the plasma. This is used in the UDFs which calculate the electron number density as well as electron temperature. A Boltzmann equation solver for electrons in weakly ionized gases under uniform electric fields, called BOLSIG+, is used to obtain certain input parameters required for these UDFs. The system is modeled for several reactor geometries at pressures of 10 Torr and 30 Torr and powers ranging from 300 W to 700 W. The variation of plasma characteristics with changes in input conditions is studied and the electric field, electron number density, electron temperature and gas temperature are seen to increase with increasing power. Electric field, electron number density and electron temperature decrease and gas temperature increases with increasing pressure. The modeling results are compared with experimental measurements and a good agreement is found after calibrating the parameter gamma in Funer's model to match experimental electron number densities. The gas temperature is seen to have a weak dependence on power and a strong dependence on gas pressure. On an average, the gas temperature at a point 5 mm above the center of the puck increases from about 1000 K at a pressure of 10 Torr to about 1500 K at 30 Torr. The inclusion of the pillar produces an increase in the maximum electron number density of approximately 50%; it is higher under some conditions. It increases the maximum electron temperature by about 70% and at 500 W and 30 Torr, the maximum gas temperature is seen to increase by 50%. The effect of susceptor position is studied and it is seen that the only condition favorable to growth would be to raise it by less than 25 mm from the initial reference position or to maintain it at the same level.

Electronic Excited States of Tungsten(0) Arylisocyanides.

PubMed

Kvapilová, Hana; Sattler, Wesley; Sattler, Aaron; Sazanovich, Igor V; Clark, Ian P; Towrie, Michael; Gray, Harry B; Záliš, Stanislav; Vlček, Antonín

2015-09-08

W(CNAryl)6 complexes containing 2,6-diisopropylphenyl isocyanide (CNdipp) are powerful photoreductants with strongly emissive long-lived excited states. These properties are enhanced upon appending another aryl ring, e.g., W(CNdippPh(OMe2))6; CNdippPh(OMe2) = 4-(3,5-dimethoxyphenyl)-2,6-diisopropylphenylisocyanide (Sattler et al. J. Am. Chem. Soc. 2015, 137, 1198-1205). Electronic transitions and low-lying excited states of these complexes were investigated by time-dependent density functional theory (TDDFT); the lowest triplet state was characterized by time-resolved infrared spectroscopy (TRIR) supported by density functional theory (DFT). The intense absorption band of W(CNdipp)6 at 460 nm and that of W(CNdippPh(OMe2))6 at 500 nm originate from transitions of mixed ππ*(C≡N-C)/MLCT(W → Aryl) character, whereby W is depopulated by ca. 0.4 e(-) and the electron-density changes are predominantly localized along two equatorial molecular axes. The red shift and intensity rise on going from W(CNdipp)6 to W(CNdippPh(OMe2))6 are attributable to more extensive delocalization of the MLCT component. The complexes also exhibit absorptions in the 300-320 nm region, owing to W → C≡N MLCT transitions. Electronic absorptions in the spectrum of W(CNXy)6 (Xy = 2,6-dimethylphenyl), a complex with orthogonal aryl orientation, have similar characteristics, although shifted to higher energies. The relaxed lowest W(CNAryl)6 triplet state combines ππ* excitation of a trans pair of C≡N-C moieties with MLCT (0.21 e(-)) and ligand-to-ligand charge transfer (LLCT, 0.24-0.27 e(-)) from the other four CNAryl ligands to the axial aryl and, less, to C≡N groups; the spin density is localized along a single Aryl-N≡C-W-C≡N-Aryl axis. Delocalization of excited electron density on outer aryl rings in W(CNdippPh(OMe2))6 likely promotes photoinduced electron-transfer reactions to acceptor molecules. TRIR spectra show an intense broad bleach due to ν(C≡N), a prominent transient upshifted by 60-65 cm(-1), and a weak down-shifted feature due to antisymmetric C≡N stretch along the axis of high spin density. The TRIR spectral pattern remains unchanged on the femtosecond-nanosecond time scale, indicating that intersystem crossing and electron-density localization are ultrafast (<100 fs).

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

El-Atwani, Osman; Nathaniel II, James E.; Leff, Asher C.

Nanocrystalline materials are radiation-tolerant materials’ candidates due to their high defect sink density. Here, nanocrystalline iron films were irradiated with 10 keV helium ions in situ in a transmission electron microscope at elevated temperatures. Grain-size-dependent bubble density changes and denuded zone occurrence were observed at 700 K, but not at 573 K. This transition, attributed to increased helium–vacancy migration at elevated temperatures, suggests that nanocrystalline microstructures are more resistant to swelling at 700 K due to decreased bubble density. Finally, denuded zone formation had no correlation with grain size and misorientation angle under the conditions studied.

Effects of floating gate structures on the two-dimensional electron gas density and electron mobility in AlGaN/AlN/GaN heterostructure field-effect transistors

NASA Astrophysics Data System (ADS)

Zhao, Jingtao; Zhao, Zhenguo; Chen, Zidong; Lin, Zhaojun; Xu, Fukai

2017-12-01

In this study, we have investigated the electrical properties of the AlGaN/AlN/GaN heterostructure field-effect transistors (HFETs) with floating gate structures using the measured capacitancevoltage (C-V) and current-voltage (I-V) characteristics. It is found that the two-dimensional electron gas (2DEG) density under the central gate cannot be changed by the floating gate structures. However, the floating gate structures can cause the strain variation in the barrier layer, which lead to the non-uniform distribution of the polarization charges, then induce a polarization Coulomb field and scatter the 2DEG. More floating gate structures and closer distance between the floating gates and the central gate will result in stronger scattering effect of the 2DEG.

Heating of the solar middle chromosphere by large-scale electric currents

NASA Technical Reports Server (NTRS)

Goodman, M. L.

1995-01-01

A global resistive, two-dimensional, time-dependent magnetohydrodynamic (MHD) model is used to introduce and support the hypothesis that the quiet solar middle chromosphere is heated by resistive dissipation of large-scale electric currents which fill most of its volume. The scale height and maximum magnitude of the current density are 400 km and 31.3 m/sq m, respectively. The associated magnetic field is almost horizontal, has the same scale height as the current density, and has a maximum magnitude of 153 G. The current is carried by electrons flowing across magnetic field lines at 1 m/s. The resistivity is the electron contribution to the Pedersen resitivity for a weakly ionized, strongly magnetized, hydrogen gas. The model does not include a driving mechanism. Most of the physical quantities in the model decrease exponentially with time on a resistive timescale of 41.3 minutes. However, the initial values and spatial; dependence of these quantities are expected to be essentially the same as they would be if the correct driving mechanism were included in a more general model. The heating rate per unit mass is found to be 4.5 x 10(exp 9) ergs/g/s, independent of height and latitude. The electron density scale height is found to be 800 km. The model predicts that 90% of the thermal energy required to heat the middle chromosphere is deposited in the height range 300-760 km above the temperature minimum. It is shown to be consistent to assume that the radiation rate per unit volume is proportional to the magnetic energy density, and then it follows that the heating rate per unit volume is also proportional to the energy from the photosphere into the overlying chromosphere are briefly discussed as possible driving mechanisms for establishing and maintaining the current system. The case in which part of or all of the current is carried by protons and metal ions, and the contribution of electron-proton scattering to the current are also considered, with the conclusion that these effects do not change the qualitative prediction of the model, but probably change the quantitative predictions slightly, mainly by increasing the maximum magntiude of the current density and magnetic field to at most approximately 100 mA/m and approximately 484 G, respectively. The heating rate per unit mass, current density scale height, magnetic field scale height, temperatures, and pressures are unchanged or are only slightly changed by including these additional effects due to protons and ions.

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

Detection and modelling of the ionospheric perturbation caused by a Space Shuttle launch using a network of ground-based Global Positioning System stations

NASA Astrophysics Data System (ADS)

Bowling, Timothy; Calais, Eric; Haase, Jennifer S.

2013-03-01

The exhaust plume of the Space Shuttle during its ascent triggers acoustic waves which propagate through the atmosphere and induce electron density changes at ionospheric heights which changes can be measured using ground-based Global Positioning System (GPS) phase data. Here, we use a network of GPS stations to study the acoustic wave generated by the STS-125 Space Shuttle launch on May 11, 2009. We detect the resulting changes in ionospheric electron density, with characteristics that are typical of acoustic waves triggered by explosions at or near the Earth's surface or in the atmosphere. We successfully reproduce the amplitude and timing of the observed signal using a ray-tracing model with a moving source whose amplitude is directly scaled by a physical model of the shuttle exhaust energy, acoustic propagation in a dispersive atmosphere and a simplified two-fluid model of collisions between neutral gas and free electrons in the ionosphere. The close match between observed and model waveforms validates the modelling approach. This raises the possibility of using ground-based GPS networks to estimate the acoustic energy release of explosive sources near the Earth's surface or in atmosphere, and to constrain some atmospheric acoustic parameters.

Effects of density gradients and fluctuations at the plasma edge on ECEI measurements at ASDEX Upgrade

NASA Astrophysics Data System (ADS)

Vanovac, B.; Wolfrum, E.; Denk, S. S.; Mink, F.; Laggner, F. M.; Birkenmeier, G.; Willensdorfer, M.; Viezzer, E.; Hoelzl, M.; Freethy, S. J.; Dunne, M. G.; Lessig, A.; Luhmann, N. C., Jr.; the ASDEX Upgrade Team; the EUROfusion MST1 Team

2018-04-01

Electron cyclotron emission imaging (ECEI) provides measurements of electron temperature (T e ) and its fluctuations (δT e ). However, when measuring at the plasma edge, in the steep gradient region, radiation transport effects must be taken into account. It is shown that due to these effects, the scrape-off layer region is not accessible to the ECEI measurements in steady state conditions and that the signal is dominated by the shine-through emission. Transient effects, such as filaments, can change the radiation transport locally, but cannot be distinguished from the shine-through. Local density measurements are essential for the correct interpretation of the electron cyclotron emission, since the density fluctuations influence the temperature measurements at the plasma edge. As an example, a low frequency 8 kHz mode, which causes 10%-15% fluctuations in the signal level of the ECEI, is analysed. The same mode has been measured with the lithium beam emission spectroscopy density diagnostic, and is very well correlated in time with high frequency magnetic fluctuations. With radiation transport modelling of the electron cyclotron radiation in the ECEI geometry, it is shown that the density contributes significantly to the radiation temperature (T rad) and the experimental observations have shown the amplitude modulation in both density and temperature measurements. The poloidal velocity of the low frequency mode measured by the ECEI is 3 km s-1. The calculated velocity of the high frequency mode measured with the magnetic pick-up coils is about 25 km s-1. Velocities are compared with the E × B background flow velocity and possible explanations for the origin of the low frequency mode are discussed.

Electromigration and morphological changes in Ag nanostructures

NASA Astrophysics Data System (ADS)

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

2018-02-01

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

The effects of local bond relaxations on the electronic and photocatalysis performances of nonmetal doped 3R-MoS2 based photocatalyst: density functional theory

NASA Astrophysics Data System (ADS)

Chen, Dajin; Lu, Song; Li, Huanhuan; Li, Can; Li, Lei; Gong, Yinyan; Niu, Lengyuan; Liu, Xinjuan; Wang, Tao

2017-03-01

To investigate the effects of local bond relaxations on the electronic and photocatalysis performances of MoS2 photocatalyst, the thermodynamic, electronic and optical performances of nonmetal doped 3R-MoS2 have been calculated using density functional theory. Results shown that the positive or negative charges of impurity ions are decided by the Pauling electronegativity differences between Mo (or S) and nonmetal atoms, the H, B, Si, Cl, Br and I ions priority to occupy the interstitial site and the other ones tend to occupy the substitutional site. The localized electrons around NM ions are caused by the relaxed Mo-NM and S1-NM bonds, which can effectively affect the electronic and photocatalytic performances of specimens. The optical performances have been altered by the slightest changes of band gap and the newly formed impurity levels; the active sites have been also changed based on the different distributions of the highest occupied molecular orbital and the lowest unoccupied molecular orbital. In brief, the B, N, F, Si, P, Cl, As, Se, Te and Br ions contribute to the separation of photogenerated e-/h+ pairs and enhance the photocatalysis efficiency, but the H, C, O, and I ions will become the recombination centers of photogenerated e-/h+ pairs and should be avoided adding into 3R-MoS2.

Measurement of density and temperature in a hypersonic turbulent boundary layer using the electron beam fluorescence technique. Ph.D. Thesis. Final Report, 1 Oct. 1969 - 1 Sep. 1972

NASA Technical Reports Server (NTRS)

Mcronald, A. D.

1975-01-01

Mean density and temperature fluctuations were measured across the turbulent, cooled-wall boundary layer in a continuous hypersonic (Mach 9.4) wind tunnel in air, using the nitrogen fluorescence excited by a 50 kV electron beam. Data were taken at three values of the tunnel stagnation pressure, the corresponding free stream densities being equivalent to 1.2, 4.0, and 7.4 torr at room temperature, and the boundary layer thicknesses about 4.0, 4.5, and 6.0 inches. The mean temperature and density profiles were similar to those previously determined in the same facility by conventional probes (static and pitot pressure, total temperature). A static pressure variation of about 50% across the boundary layer was found, the shape of the variation changing somewhat for the three stagnation pressure levels. The quadrupole model for rotational temperature spectra gave closer agreement with the free stream isentropic level (approximately 44 K) than the dipole model.

The Electronic Structure Signature of the Spin Cross-Over Transition of [Co(dpzca)2

NASA Astrophysics Data System (ADS)

Zhang, Xin; Mu, Sai; Liu, Yang; Luo, Jian; Zhang, Jian; N'Diaye, Alpha T.; Enders, Axel; Dowben, Peter A.

2018-05-01

The unoccupied electronic structure of the spin crossover molecule cobalt (II) N-(2-pyrazylcarbonyl)-2-pyrazinecarboxamide, [Co(dpzca)2] was investigated, using X-ray absorption spectroscopy (XAS) and compared with magnetometry (SQUID) measurements. The temperature dependence of the XAS and molecular magnetic susceptibility χmT are in general agreement for [Co(dpzca)2], and consistent with density functional theory (DFT). This agreement of magnetic susceptibility and X-ray absorption spectroscopy provides strong evidence that the changes in magnetic moment can be ascribed to changes in electronic structure. Calculations show the choice of Coulomb correlation energy U has a profound effect on the electronic structure of the low spin state, but has little influence on the electronic structure of the high spin state. In the temperature dependence of the XAS, there is also evidence of an X-ray induced excited state trapping for [Co(dpzca)2] at 15 K.

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.

Strain effects on the electronic properties in δ -doped oxide superlattices

DOE PAGES

You, Jeong Ho; Lee, Jun Hee; Okamoto, Satoshi; ...

2015-02-07

We investigated strain effects on the electronic properties of (LaTiO 3) 1/(SrTiO 3)N superlattices using density functional theory. Under biaxial in-plane strain within the range of -5% ≤ ε// ≤ 5%, the d xy orbital electrons are highly localized at the interfaces whereas the d yz and d xz orbital electrons are more distributed in the SrTiO 3 (STO) spacer layers. For STO thickness N ≥ 3 unit cells (u.c.), the d xy orbital electrons form two-dimensional (2D) electron gases (2DEGs). The quantized energy levels of the 2DEG are insensitive to the STO spacer thickness, but are strongly dependent onmore » the applied biaxial in-plane strain. As the in-plane strain changes from compressive to tensile, the quantized energy levels of the dxy orbitals decrease thereby creating more states with 2D character. In contrast to the d xy orbital, the d yz and dxz orbitals always have three-dimensional (3D) transport characteristics and their energy levels increase as the strain changes from compressive to tensile. In conclusion, since the charge densities in the d xy orbital and the d yz and d xz orbitals respond to biaxial in-plane strain in an opposite way, the transport dimensionality of the majority carriers can be controlled between 2D and 3D by applying biaxial in-plane strain.« less

Effective of diode laser on teeth enamel in the teeth whitening treatment

NASA Astrophysics Data System (ADS)

Klunboot, U.; Arayathanitkul, K.; Chitaree, R.; Emarat, N.

2011-12-01

This research purpose is to investigate the changing of teeth color and to study the surface of teeth after treatment by laser diode at different power densities for tooth whitening treatment. In the experiment, human-extracted teeth samples were divided into 7 groups of 6 teeth each. After that laser diode was irradiated to teeth, which were coated by 38% concentration of hydrogen peroxide, during for 20, 30 and 60 seconds at power densities of 10.9 and 52.1 W/cm2. The results of teeth color change were described by the CIEL*a*b* systems and the damage of teeth surface were investigated by scanning electron microscopy (SEM). The results showed that the power density of the laser diode could affect the whiteness of teeth. The high power density caused more luminous teeth than the low power density did, but on the other hand the high power density also caused damage to the teeth surface. Therefore, the laser diode at the low power densities has high efficiency for tooth whitening treatment and it has a potential for other clinical applications.

Geometric, electronic, and bonding properties of AuNM (N = 1-7, M = Ni, Pd, Pt) clusters.

PubMed

Yuan, D W; Wang, Yang; Zeng, Zhi

2005-03-15

Employing first-principles methods, based on density functional theory, we report the ground state geometric and electronic structures of gold clusters doped with platinum group atoms, Au(N)M (N = 1-7, M = Ni, Pd, Pt). The stability and electronic properties of Ni-doped gold clusters are similar to that of pure gold clusters with an enhancement of bond strength. Due to the strong d-d or s-d interplay between impurities and gold atoms originating in the relativistic effects and unique properties of dopant delocalized s-electrons in Pd- and Pt-doped gold clusters, the dopant atoms markedly change the geometric and electronic properties of gold clusters, and stronger bond energies are found in Pt-doped clusters. The Mulliken populations analysis of impurities and detailed decompositions of bond energies as well as a variety of density of states of the most stable dopant gold clusters are given to understand the different effects of individual dopant atom on bonding and electronic properties of dopant gold clusters. From the electronic properties of dopant gold clusters, the different chemical reactivity toward O(2), CO, or NO molecule is predicted in transition metal-doped gold clusters compared to pure gold clusters.

Magnetic field influences on the lateral dose response functions of photon-beam detectors: MC study of wall-less water-filled detectors with various densities.

PubMed

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

2017-06-21

The distortion of detector reading profiles across photon beams in the presence of magnetic fields is a developing subject of clinical photon-beam dosimetry. The underlying modification by the Lorentz force of a detector's lateral dose response function-the convolution kernel transforming the true cross-beam dose profile in water into the detector reading profile-is here studied for the first time. The three basic convolution kernels, the photon fluence response function, the dose deposition kernel, and the lateral dose response function, of wall-less cylindrical detectors filled with water of low, normal and enhanced density are shown by Monte Carlo simulation to be distorted in the prevailing direction of the Lorentz force. The asymmetric shape changes of these convolution kernels in a water medium and in magnetic fields of up to 1.5 T are confined to the lower millimetre range, and they depend on the photon beam quality, the magnetic flux density and the detector's density. The impact of this distortion on detector reading profiles is demonstrated using a narrow photon beam profile. For clinical applications it appears as favourable that the magnetic flux density dependent distortion of the lateral dose response function, as far as secondary electron transport is concerned, vanishes in the case of water-equivalent detectors of normal water density. By means of secondary electron history backtracing, the spatial distribution of the photon interactions giving rise either directly to secondary electrons or to scattered photons further downstream producing secondary electrons which contribute to the detector's signal, and their lateral shift due to the Lorentz force is elucidated. Electron history backtracing also serves to illustrate the correct treatment of the influences of the Lorentz force in the EGSnrc Monte Carlo code applied in this study.

Magneto-electronic properties of graphene nanoribbons in the spatially modulated electric field

NASA Astrophysics Data System (ADS)

Chen, S. C.; Wang, T. S.; Lee, C. H.; Lin, M. F.

2008-09-01

The Peierls tight-binding model with the nearest-neighbor interactions is used to calculate the magneto-electronic structure of graphene nanoribbons under a spatially modulated electric field along the y-axis. A uniform perpendicular magnetic field could make energy dispersions change into the quasi-Landau levels. Such levels are composed of the dispersionless and parabolic energy bands. A spatially modulated electric field would further induce a lot of oscillating parabolic bands with several band-edge states. It drastically modifies energy dispersions, alters subband spacings, destroys symmetry of energy spectrum about k=0, and changes features of band-edge states (number and energy). The above-mentioned magneto-electronic structures are directly reflected in density of states (DOS). The modulation effect changes shape, number, positions, and intensities of peaks in DOS. The predicted result could be tested by the optical measurements.

Thermospheric neutral density estimates from heater-induced ion up-flow at EISCAT

NASA Astrophysics Data System (ADS)

Kosch, Michael; Ogawa, Yasunobu; Yamazaki, Yosuke; Vickers, Hannah; Blagoveshchenskaya, Nataly

We exploit a recently-developed technique to estimate the upper thermospheric neutral density using measurements of ionospheric plasma parameters made by the EISCAT UHF radar during ionospheric modification experiments. Heating the electrons changes the balance between upward plasma pressure gradient and downward gravity, resulting in ion up-flow up to ~200 m/s. This field-aligned flow is retarded by collisions, which is directly related to the neutral density. Whilst the ion up-flow is consistent with the plasma pressure gradient, the estimated thermospheric neutral density depends on the assumed composition, which varies with altitude. Results in the topside ionosphere are presented.

Hydrogen bond and halogen bond inside the carbon nanotube

NASA Astrophysics Data System (ADS)

Wang, Weizhou; Wang, Donglai; Zhang, Yu; Ji, Baoming; Tian, Anmin

2011-02-01

The hydrogen bond and halogen bond inside the open-ended single-walled carbon nanotubes have been investigated theoretically employing the newly developed density functional M06 with the suitable basis set and the natural bond orbital analysis. Comparing with the hydrogen or halogen bond in the gas phase, we find that the strength of the hydrogen or halogen bond inside the carbon nanotube will become weaker if there is a larger intramolecular electron-density transfer from the electron-rich region of the hydrogen or halogen atom donor to the antibonding orbital of the X-H or X-Hal bond involved in the formation of the hydrogen or halogen bond and will become stronger if there is a larger intermolecular electron-density transfer from the electron-rich region of the hydrogen or halogen atom acceptor to the antibonding orbital of the X-H or X-Hal bond. According to the analysis of the molecular electrostatic potential of the carbon nanotube, the driving force for the electron-density transfer is found to be the negative electric field formed in the carbon nanotube inner phase. Our results also show that the X-H bond involved in the formation of the hydrogen bond and the X-Hal bond involved in the formation of the halogen bond are all elongated when encapsulating the hydrogen bond and halogen bond within the carbon nanotube, so the carbon nanotube confinement may change the blue-shifting hydrogen bond and the blue-shifting halogen bond into the red-shifting hydrogen bond and the red-shifting halogen bond. The possibility to replace the all electron nanotube-confined calculation by the simple polarizable continuum model is also evaluated.

Quantitative Detection of Prostatic-Specific Antigens by Using Scanning Electron Microscopy for the Analysis of Protein Chips.

PubMed

Lee, Jisu; Jung, Moon Youn; Park, Hyung Ju

2017-04-01

We reported that quantitative detection of prostatic-specific antigen (PSA), which is the biomarker of prostate cancer, could be carried out by calculating the number density and the area ratio of gold nanoparticle probes on the surface of silicon oxide chips. When chips selectively activated with PSA were immersed in the gold nanoparticles conjugated with prostatic specific antigens-poly clonal antibodies (PSA-pAb), it was possible to observe changes in the number density and the area ratio of gold nanoparticles on the surface of the chips according to the concentration of PSA with scanning electron microscopy (SEM) images. As PSA concentration increased, the number density and the area ratio of gold nanoparticle probes on the surfaces of the chips increased accordingly. Conversely, with lower concentration, the number density and the area ratio of gold nanoparticle probes on the surfaces decreased at a certain ratio. We observed the correlations between PSA concentration and number density, area ratio of gold nanoparticle probes through the analysis of SEM images. In addition, it was confirmed that the sizes of the gold nanoparticles affected the detection limit of the number density and the area ratio of gold nanoparticle probes on the surface.

Space weather effects on lower ionosphere: First investigation from Bharati station during 34th Indian scientific expedition to Antarctica

NASA Astrophysics Data System (ADS)

Guha, Anirban; Saha, Kumarjit; De, Barin Kumar; Subrahmanyam, Kandula Venkata; Shreedevi, P. R.

2017-04-01

We investigate the solar flare effects on the D-region of the ionosphere with the help of VLF (Very Low Frequency) radio waves using a portable E-field system from Antarctica during the summer period of 34th Indian scientific expedition. Two GPS time synchronized VLF receivers, one located at Bharati, Antarctica (geographical latitude 69.40°S, longitude 76.18°E) and another located at Tripura, India (geographical latitude 23.84°N, longitude 91.28°E) were operated simultaneously to infer common mode changes in the lower ionosphere for a number of solar flares events. The two systems constantly monitored the carrier amplitude and phase of the MSK (Minimum Shift Keying) modulated navy transmitter located in Australia (Callsign: NWC, 19.8 kHz, geographical latitude 21.88°S, longitude 114.13°E), around 5.6 Mm great circle distance from the two receivers. The results are interpreted in terms of Earth-ionosphere wave-guide characteristics. A Long Wave Propagation Capability (LWPC) model study is also performed to infer the changes in the daytime electron density in polar D-region ionosphere during the solar flares. The exponential fit of the modeled electron density change with average X-ray flux change shows an excellent correlation (R2 value 0.95). The exponential fit is utilized to infer the daytime electron density change in the polar ionosphere during solar flare events. The analyses indicate that small solar flares of class 'C' can be very effectively detected with the portable antenna system even if the receiver is located in polar coastal region compared to equatorial region. The expedition results also demonstrate the feasibility of using portable VLF receivers from the coastal stations for monitoring the polar lower ionosphere from Antarctica and open up new opportunities for long term exploration.

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.

First quantitative measurements of charged-particle stopping and its dependence on electron temperature and density in Inertial-Confinement-Fusion plasmas

NASA Astrophysics Data System (ADS)

Frenje, J.; Li, C. K.; Séguin, F.; Zylstra, A.; Rinderknecht, H.; Petrasso, R.; Delettrez, J.; Glebov, V.; Sangster, T.

2013-10-01

We report on the first quantitative measurements of charged-particle stopping in Inertial-Confinement-Fusion (ICF) plasmas at various conditions. In these experiments, four charged fusion products from the DD and D3He reactions in D3He gas-filled filled implosions were used to determine the stopping power of ICF plasmas at electron temperatures (Te) , ion temperatures (Ti) , and areal densities (ρR) in the range of 0.6-4.0 keV, 3-14 keV and 2-10 mg/cm2, respectively. The resulting data, in the form of measured energy downshift of the charged fusion products, clearly indicate that the stopping-power function depends strongly on Te. It was also observed that the stopping-power function change in characteristics for higher-density implosions in which ions and electrons equilibrate faster, resulting in higher Te relative to Ti and higher ρR s. These results will be modelled by Landau-Spitzer theory and contrasted to different stopping-power models. This work was partially supported by the US DOE, NLUF, LLE, and GA.

Effect of strain on the electronic structure and optical properties of germanium

NASA Astrophysics Data System (ADS)

Wen, Shumin; Zhao, Chunwang; Li, Jijun; Hou, Qingyu

2018-05-01

The effects of biaxial strain parallel to the (001) plane on the electronic structures and optical properties of Ge are calculated using the first-principles plane-wave pseudopotential method based on density functional theory. The screened-exchange local-density approximation function was used to obtain more reliable band structures, while strain was changed from ‑4% to +4%. The results show that the bandgap of Ge decreases with the increase of strain. Ge becomes a direct-bandgap semiconductor when the tensile strain reaches to 2%, which is in good agreement with the experimental results. The density of electron states of strained Ge becomes more localized. The tensile strain can increase the static dielectric constant distinctly, whereas the compressive strain can decrease the static dielectric constant slightly. The strain makes the absorption band edge move toward low energy. Both the tensile strain and compressive strain can significantly increase the reflectivity in the range from 7 eV to 14 eV. The tensile strain can decrease the optical conductivity, but the compressive strain can increase the optical conductivity significantly.

DNA Nucleotides Detection via capacitance properties of Graphene

NASA Astrophysics Data System (ADS)

Khadempar, Nahid; Berahman, Masoud; Yazdanpanah, Arash

2016-05-01

In the present paper a new method is suggested to detect the DNA nucleotides on a first-principles calculation of the electronic features of DNA bases which chemisorbed to a graphene sheet placed between two gold electrodes in a contact-channel-contact system. The capacitance properties of graphene in the channel are surveyed using non-equilibrium Green's function coupled with the Density Functional Theory. Thus, the capacitance properties of graphene are theoretically investigated in a biological environment, and, using a novel method, the effect of the chemisorbed DNA nucleotides on electrical charges on the surface of graphene is deciphered. Several parameters in this method are also extracted including Electrostatic energy, Induced density, induced electrostatic potential, Electron difference potential and Electron difference density. The qualitative and quantitative differences among these parameters can be used to identify DNA nucleotides. Some of the advantages of this approach include its ease and high accuracy. What distinguishes the current research is that it is the first experiment to investigate the capacitance properties of gaphene changes in the biological environment and the effect of chemisorbed DNA nucleotides on the surface of graphene on the charge.

Reply to “Comment on ‘Magnetotransport signatures of a single nodal electron pocket constructed from Fermi arcs' ”

DOE PAGES

Harrison, N.; Sebastian, S. E.

2017-10-12

In this paper, we provide arguments relating to those recently made in a comment by Chakravarty and Wang, who question the validity of our proposed charge-density wave Fermi surface reconstruction model and its relation to sign changes in the Hall effect. First, we show that the form of rounding of the vertices (i.e. sharp corners) of the reconstructed electron pocket, as used in our model calculations of the Hall coefficient, is consistent with Bragg reflection from the periodic potential of a charge-density wave, rather than being arbitrarily chosen. Second, we provide further justifications for why an oscillatory transport scattering timemore » provides a useful means for modeling Shubnikov–de Haas oscillations in the Hall effect, in the situation where a Fermi surface pocket departs from the ideal circular form. Third and finally, we discuss recent experimental evidence gathered from two different families of underdoped cuprates supporting the existence of a single electron pocket produced by biaxial charge-density wave order as a universal phenomena.« less

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.

Carrier density control of magnetism and Berry phases in doped EuTiO3

NASA Astrophysics Data System (ADS)

Ahadi, Kaveh; Gui, Zhigang; Porter, Zach; Lynn, Jeffrey W.; Xu, Zhijun; Wilson, Stephen D.; Janotti, Anderson; Stemmer, Susanne

2018-05-01

In materials with broken time-reversal symmetry, the Berry curvature acts as a reciprocal space magnetic field on the conduction electrons and is a significant contribution to the magnetotransport properties, including the intrinsic anomalous Hall effect. Here, we report neutron diffraction, transport, and magnetization measurements of thin films of doped EuTiO3, an itinerant magnetic material, as a function of carrier density and magnetic field. These films are itinerant antiferromagnets at all doping concentrations. At low carrier densities, the magnetoresistance indicates a metamagnetic transition, which is absent at high carrier densities (>6 × 1020 cm-3). Strikingly, the crossover coincides with a sign change in the spontaneous Hall effects, indicating a sign change in the Berry curvature. We discuss the results in the context of the band structure topology and its coupling to the magnetic texture.

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.

Open-Circuit Voltage Losses in Selenium-Substituted Organic Photovoltaic Devices from Increased Density of Charge-Transfer States

DOE PAGES

Sulas, Dana B.; Yao, Kai; Intemann, Jeremy J.; ...

2015-09-12

Using an analysis based on Marcus theory, we characterize losses in open-circuit voltage (V OC) due to changes in charge-transfer state energy, electronic coupling, and spatial density of charge-transfer states in a series of polymer/fullerene solar cells. Here, we use a series of indacenodithiophene polymers and their selenium-substituted analogs as electron donor materials and fullerenes as the acceptors. By combining device measurements and spectroscopic studies (including subgap photocurrent, electroluminescence, and, importantly, time-resolved photoluminescence of the charge-transfer state) we are able to isolate the values for electronic coupling and the density of charge-transfer states (NCT), rather than the more commonly measuredmore » product of these values. We find values for NCT that are surprisingly large (~4.5 × 10 21–6.2 × 10 22 cm -3), and we find that a significant increase in N CT upon selenium substitution in donor polymers correlates with lower VOC for bulk heterojunction photovoltaic devices. The increase in N CT upon selenium substitution is also consistent with nanoscale morphological characterization. Using transmission electron microscopy, selected area electron diffraction, and grazing incidence wide-angle X-ray scattering, we find evidence of more intermixed polymer and fullerene domains in the selenophene blends, which have higher densities of polymer/fullerene interfacial charge-transfer states. Our results provide an important step toward understanding the spatial nature of charge-transfer states and their effect on the open-circuit voltage of polymer/fullerene solar cells« less

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.

Alkali-metal induced band structure deformation investigated by angle-resolved photoemission spectroscopy and first-principles calculations

NASA Astrophysics Data System (ADS)

Ito, S.; Feng, B.; Arita, M.; Someya, T.; Chen, W.-C.; Takayama, A.; Iimori, T.; Namatame, H.; Taniguchi, M.; Cheng, C.-M.; Tang, S.-J.; Komori, F.; Matsuda, I.

2018-04-01

Alkali-metal adsorption on the surface of materials is widely used for in situ surface electron doping, particularly for observing unoccupied band structures by angle-resolved photoemission spectroscopy (ARPES). However, the effects of alkali-metal atoms on the resulting band structures have yet to be fully investigated, owing to difficulties in both experiments and calculations. Here, we combine ARPES measurements on cesium-adsorbed ultrathin bismuth films with first-principles calculations of the electronic charge densities and demonstrate a simple method to evaluate alkali-metal induced band deformation. We reveal that deformation of bismuth surface bands is directly correlated with vertical charge-density profiles at each electronic state of bismuth. In contrast, a change in the quantized bulk bands is well described by a conventional rigid-band-shift picture. We discuss these two aspects of the band deformation holistically, considering spatial distributions of the electronic states and cesium-bismuth hybridization, and provide a prescription for applying alkali-metal adsorption to a wide range of materials.

Effects of Drift-Shell Splitting by Chorus Waves on Radiation Belt Electrons

NASA Astrophysics Data System (ADS)

Chan, A. A.; Zheng, L.; O'Brien, T. P., III; Tu, W.; Cunningham, G.; Elkington, S. R.; Albert, J.

2015-12-01

Drift shell splitting in the radiation belts breaks all three adiabatic invariants of charged particle motion via pitch angle scattering, and produces new diffusion terms that fully populate the diffusion tensor in the Fokker-Planck equation. Based on the stochastic differential equation method, the Radbelt Electron Model (REM) simulation code allows us to solve such a fully three-dimensional Fokker-Planck equation, and to elucidate the sources and transport mechanisms behind the phase space density variations. REM has been used to perform simulations with an empirical initial phase space density followed by a seed electron injection, with a Tsyganenko 1989 magnetic field model, and with chorus wave and ULF wave diffusion models. Our simulation results show that adding drift shell splitting changes the phase space location of the source to smaller L shells, which typically reduces local electron energization (compared to neglecting drift-shell splitting effects). Simulation results with and without drift-shell splitting effects are compared with Van Allen Probe measurements.

Effect of rare-earth ion size on local electron structure in RBa 2Cu 3O 7- δ (R = Tm, Dy, Gd, Eu, Nd and Y) superconductors: A positron study

NASA Astrophysics Data System (ADS)

Chen, Zhenping; Zhang, Jincang; Su, Yuling; Xue, Yuncai; Cao, Shixun

2006-02-01

The effects of rare-earth ionic size on the local electron structure, lattice parameters and superconductivity have been investigated by positron annihilation technique (PAT) and related experiments for RBa 2Cu 3O 7- δ (R = Tm, Dy, Gd, Eu, Nd and Y) superconductors. The local electron density ne is evaluated as a function of the rare-earth radius. The results show that both the bulk-lifetime τB and the defect lifetime τ2 increase with increasing rare-earth ionic radius, while the local electron density ne decrease with increasing rare-earth ionic radius. These results prove that the changes of ne, the degree of orthorhombic distortion and the coupling between the Cu-O chains and the CuO 2 planes all have an effect on the superconductivity of RBa 2Cu 3O 7- δ systems.

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.

Adsorption and Dissociation of Molecular Oxygen on the (0001) Surface of Double Hexagonal Close Packed Americium

NASA Astrophysics Data System (ADS)

Dholabhai, Pratik; Atta-Fynn, Raymond; Ray, Asok

2008-03-01

Oxygen molecule adsorption on (0001) surface of double hexagonal packed americium has been studied in detail within the framework of density functional theory using a full-potential all-electron linearized augmented plane wave plus local orbitals method. The most stable configuration corresponded to molecular dissociation with the oxygen atoms occupying neighboring three-fold hollow h3 sites. Chemisorption energies and adsorption geometries for the adsorbed species, and change in work functions, magnetic moments, partial charges inside muffin-tins, difference charge density distributions and density of states for the bare Am slab and the Am slab after adsorption of the oxygen molecule will be discussed. The effects of chemisorption on Am 5f electron localization-delocalization in the vicinity of the Fermi level and the reaction barrier calculation for the dissociation of oxygen molecule to the most stable h3 sites will be discussed.

Nanoscale temperature mapping in operating microelectronic devices

DOE PAGES

Mecklenburg, Matthew; Hubbard, William A.; White, E. R.; ...

2015-02-05

We report that modern microelectronic devices have nanoscale features that dissipate power nonuniformly, but fundamental physical limits frustrate efforts to detect the resulting temperature gradients. Contact thermometers disturb the temperature of a small system, while radiation thermometers struggle to beat the diffraction limit. Exploiting the same physics as Fahrenheit’s glass-bulb thermometer, we mapped the thermal expansion of Joule-heated, 80-nanometer-thick aluminum wires by precisely measuring changes in density. With a scanning transmission electron microscope (STEM) and electron energy loss spectroscopy (EELS), we quantified the local density via the energy of aluminum’s bulk plasmon. Rescaling density to temperature yields maps with amore » statistical precision of 3 kelvin/hertz ₋1/2, an accuracy of 10%, and nanometer-scale resolution. Lastly, many common metals and semiconductors have sufficiently sharp plasmon resonances to serve as their own thermometers.« less

Electronic coupling matrix elements from charge constrained density functional theory calculations using a plane wave basis set

NASA Astrophysics Data System (ADS)

Oberhofer, Harald; Blumberger, Jochen

2010-12-01

We present a plane wave basis set implementation for the calculation of electronic coupling matrix elements of electron transfer reactions within the framework of constrained density functional theory (CDFT). Following the work of Wu and Van Voorhis [J. Chem. Phys. 125, 164105 (2006)], the diabatic wavefunctions are approximated by the Kohn-Sham determinants obtained from CDFT calculations, and the coupling matrix element calculated by an efficient integration scheme. Our results for intermolecular electron transfer in small systems agree very well with high-level ab initio calculations based on generalized Mulliken-Hush theory, and with previous local basis set CDFT calculations. The effect of thermal fluctuations on the coupling matrix element is demonstrated for intramolecular electron transfer in the tetrathiafulvalene-diquinone (Q-TTF-Q-) anion. Sampling the electronic coupling along density functional based molecular dynamics trajectories, we find that thermal fluctuations, in particular the slow bending motion of the molecule, can lead to changes in the instantaneous electron transfer rate by more than an order of magnitude. The thermal average, ( {< {| {H_ab } |^2 } > } )^{1/2} = 6.7 {mH}, is significantly higher than the value obtained for the minimum energy structure, | {H_ab } | = 3.8 {mH}. While CDFT in combination with generalized gradient approximation (GGA) functionals describes the intermolecular electron transfer in the studied systems well, exact exchange is required for Q-TTF-Q- in order to obtain coupling matrix elements in agreement with experiment (3.9 mH). The implementation presented opens up the possibility to compute electronic coupling matrix elements for extended systems where donor, acceptor, and the environment are treated at the quantum mechanical (QM) level.

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.

Generation of terahertz radiation by intense hollow Gaussian laser beam in magnetised plasma under relativistic-ponderomotive regime

NASA Astrophysics Data System (ADS)

Rawat, Priyanka; Rawat, Vinod; Gaur, Bineet; Purohit, Gunjan

2017-07-01

This paper explores the self-focusing of hollow Gaussian laser beam (HGLB) in collisionless magnetized plasma and its effect on the generation of THz radiation in the presence of relativistic-ponderomotive nonlinearity. The relativistic change of electron mass and electron density perturbation due to the ponderomotive force leads to self-focusing of the laser beam in plasma. Nonlinear coupling between the intense HGLB and electron plasma wave leads to generation of THz radiation in plasma. Resonant excitation of THz radiation at different frequencies of laser and electron plasma wave satisfies proper phase matching conditions. Appropriate expressions for the beam width parameter of the laser beam and the electric vector of the THz wave have been evaluated under the paraxial-ray and Wentzel-Kramers Brillouin approximations. It is found that the yield of THz amplitude depends on the focusing behaviour of laser beam, magnetic field, and background electron density. Numerical simulations have been carried out to investigate the effect of laser and plasma parameters on self-focusing of the laser beam and further its effect on the efficiency of the generated THz radiation.

Electronic charge rearrangement at metal/organic interfaces induced by weak van der Waals interactions

NASA Astrophysics Data System (ADS)

Ferri, Nicola; Ambrosetti, Alberto; Tkatchenko, Alexandre

2017-07-01

Electronic charge rearrangements at interfaces between organic molecules and solid surfaces play a key role in a wide range of applications in catalysis, light-emitting diodes, single-molecule junctions, molecular sensors and switches, and photovoltaics. It is common to utilize electrostatics and Pauli pushback to control the interface electronic properties, while the ubiquitous van der Waals (vdW) interactions are often considered to have a negligible direct contribution (beyond the obvious structural relaxation). Here, we apply a fully self-consistent Tkatchenko-Scheffler vdW density functional to demonstrate that the weak vdW interactions can induce sizable charge rearrangements at hybrid metal/organic systems (HMOS). The complex vdW correlation potential smears out the interfacial electronic density, thereby reducing the charge transfer in HMOS, changes the interface work functions by up to 0.2 eV, and increases the interface dipole moment by up to 0.3 Debye. Our results suggest that vdW interactions should be considered as an additional control parameter in the design of hybrid interfaces with the desired electronic properties.

Structural and electronic properties for atomic clusters

NASA Astrophysics Data System (ADS)

Sun, Yan

We have studied the structural and electronic properties for different groups of atomic clusters by doing a global search on the potential energy surface using the Taboo Search in Descriptors Space (TSDS) method and calculating the energies with Kohn-Sham Density Functional Theory (KS-DFT). Our goal was to find the structural and electronic principles for predicting the structure and stability of clusters. For Ben (n = 3--20), we have found that the evolution of geometric and electronic properties with size reflects a change in the nature of the bonding from van der Waals to metallic and then bulk-like. The cluster sizes with extra stability agree well with the predictions of the jellium model. In the 4d series of transition metal (TM) clusters, as the d-type bonding becomes more important, the preferred geometric structure changes from icosahedral (Y, Zr), to distorted compact structures (Nb, Mo), and FCC or simple cubic crystal fragments (Tc, Ru, Rh) due to the localized nature of the d-type orbital. Analysis of relative isomer energies and their electronic density of states suggest that these clusters tend to follow a maximum hardness principle (MHP). For A4B12 clusters (A is divalent, B is monovalent), we found unusually large (on average 1.95 eV) HOMO-LUMO gap values. This shows the extra stability at an electronic closed shell (20 electrons) predicted by the jellium model. The importance of symmetry, closed electronic and ionic shells in stability is shown by the relative stability of homotops of Mg4Ag12 which also provides support for the hypothesis that clusters that satisfy more than one stability criterion ("double magic") should be particularly stable.

Anomalous X-Ray yields under surface wave resonance during reflection high energy electron diffraction and adatom site determination

PubMed

Yamanaka; Ino

2000-05-08

In L x-ray emissions from a Si(111)-sqrt[3]xsqrt[3]-In surface induced by electron beam irradiation were measured as functions of the incident glancing angle. Under surface wave resonance conditions, anomalous x-ray intensities were clearly observed. Using dynamical calculations, these intensities are well explained as changes in density of the electron wave field at adatom positions. From these intensities, the adatom site was analyzed, and it was found that the T4 model is better than the H3 model.

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.

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

Fukao, Shinji; Nakanishi, Yoshikazu; Mizoguchi, Tadahiro

X-rays are radiated due to the bremsstrahlung caused by the collision of electrons with a metal target placed opposite the negative electric surface of a crystal by changing the temperature of a LiNbO{sub 3} single crystal uniaxially polarized in the c-axis direction. It is suggested that both electric field intensity and electron density determine the intensity of X-ray radiation. Electrons are supplied by the ionization of residual gas in space, field emission from a case inside which a crystal is located, considered to be due to the high electric-field intensity formed by the surface charges on the crystal, and anmore » external electron source, such as a thermionic source. In a high vacuum, it was found that the electrons supplied by electric-field emission mainly contribute to the radiation of X-rays. It was found that the integrated intensity of X-rays can be maximized by supplying electrons both external and by electric-field emission. Furthermore, the integrated intensity of the X-rays is stable for many repeated temperature changes.« less

Ultrafast Solvation Dynamics and Vibrational Coherences of Halogenated Boron-Dipyrromethene Derivatives Revealed through Two-Dimensional Electronic Spectroscopy.

PubMed

Lee, Yumin; Das, Saptaparna; Malamakal, Roy M; Meloni, Stephen; Chenoweth, David M; Anna, Jessica M

2017-10-18

Boron-dipyrromethene (BODIPY) chromophores have a wide range of applications, spanning areas from biological imaging to solar energy conversion. Understanding the ultrafast dynamics of electronically excited BODIPY chromophores could lead to further advances in these areas. In this work, we characterize and compare the ultrafast dynamics of halogenated BODIPY chromophores through applying two-dimensional electronic spectroscopy (2DES). Through our studies, we demonstrate a new data analysis procedure for extracting the dynamic Stokes shift from 2DES spectra revealing an ultrafast solvent relaxation. In addition, we extract the frequency of the vibrational modes that are strongly coupled to the electronic excitation, and compare the results of structurally different BODIPY chromophores. We interpret our results with the aid of DFT calculations, finding that structural modifications lead to changes in the frequency, identity, and magnitude of Franck-Condon active vibrational modes. We attribute these changes to differences in the electron density of the electronic states of the structurally different BODIPY chromophores.

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.

Crystal structure of simple metals at high pressures

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

Degtyareva, Olga

2010-10-22

The effects of pressure on the crystal structure of simple (or sp-) elements are analysed in terms of changes in coordination number, packing density, and interatomic distances, and general rules are established. In the polyvalent elements from groups 14-17, the covalently bonded structures tend to transform to metallic phases with a gradual increase in coordination number and packing density, a behaviour normally expected under pressure. Group 1 and 2 metallic elements, however, show a reverse trend towards structures with low packing density due to intricate changes in their electronic structure. Complex crystal structures such as host-guest and incommensurately modulated structuresmore » found in these elements are given special attention in this review in an attempt to determine their role in the observed phase-transition sequences.« less

Electron Scattering by Plasmaspheric Hiss in a Nightside Plume

NASA Astrophysics Data System (ADS)

Zhang, Wenxun; Fu, Song; Gu, Xudong; Ni, Binbin; Xiang, Zheng; Summers, Danny; Zou, Zhengyang; Cao, Xing; Lou, Yuequn; Hua, Man

2018-05-01

Plasmaspheric hiss is known to play an important role in radiation belt electron dynamics in high plasma density regions. We present observations of two crossings of a plasmaspheric plume by the Van Allen Probes on 26 December 2012, which occurred unusually at the post-midnight-to-dawn sector between L 4-6 during a geomagnetically quiet period. This plume exhibited pronounced electron densities higher than those of the average plume level. Moderate hiss emissions accompanied the two plume crossings with the peak power at about 100 Hz. Quantification of quasi-linear bounce-averaged electron scattering rates by hiss in the plume demonstrates that the waves are efficient to pitch angle scatter 10-100 keV electrons at rates up to 10-4 s-1 near the loss cone but become gradually insignificant to scatter the higher energy electron population. The resultant timescales of electron loss due to hiss in the nightside plume vary largely with electron kinetic energy over 3 orders of magnitude, that is, from several hours for tens of keV electrons to a few days for hundreds of keV electrons to well above 100 days for >1 MeV electrons. Changing slightly with L-shell and the multiquartile profile of hiss spectral intensity, these electron loss timescales suggest that hiss emissions in the nightside plume act as a viable candidate for the fast loss of the ≲100 keV electrons and the slow decay of higher energy electrons.

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.

Asymmetric 3d Electronic Structure for Enhanced Oxygen Evolution Catalysis.

PubMed

Liu, Yang; Yin, Shibin; Shen, Pei Kang

2018-06-27

The oxygen evolution reaction (OER) is an essential process for renewable energy, and designing a bifunctional oxygen electrocatalyst with high catalytic performance plays a significant role. In this work, FeS, Ni 3 S 2 , Fe 5 Ni 4 S 8 , and N, O, S-doped meshy carbon base were successfully synthesized. The sample containing Fe 5 Ni 4 S 8 exhibited excellent OER performance. The density functional theory calculations indicate that the partial density of states for 3d electrons (3d-PDOS) of Fe and Ni atoms are changed from monometallic sulfide to bimetallic sulfide at the sulfur vacancy. The asymmetric 3d electronic structure optimizes the 3d-PDOS of Fe and Ni atoms, and leads to an enhanced OER activity. This work provides a new strategy to prepare a low-cost electrocatalyst for oxygen evolution with high-efficiency.

ELM suppression in helium plasmas with 3D magnetic fields

DOE PAGES

Evans, T. E.; Loarte, A.; Orlov, D. M.; ...

2017-06-21

Experiments in DIII-D, using non-axisymmetric magnetic perturbation fields in high-purity low toroidal rotation, 4He plasmas have resulted in Type-I edge localized mode (ELM) suppression and mitigation. Suppression is obtained in plasmas with zero net input torque near the L–H power threshold using either electron cyclotron resonant heating (ECRH) or balanced co- and counter-I p neutral beam injection (NBI) resulting in conditions equivalent to those expected in ITER's non-active operating phase. In low-power ECRH H-modes, periods with uncontrolled density and impurity radiation excursions are prevented by applying n = 3 non-axisymmetric magnetic perturbation fields. ELM suppression results from a reduction andmore » an outward shift of the electron pressure gradient peak compared to that in the high-power ELMing phase. Here, the change in the electron pressure gradient peak is primarily due to a drop in the pedestal temperature rather than the pedestal density.« less

ELM suppression in helium plasmas with 3D magnetic fields

NASA Astrophysics Data System (ADS)

Evans, T. E.; Loarte, A.; Orlov, D. M.; Grierson, B. A.; Knölker, M. M.; Lyons, B. C.; Cui, L.; Gohil, P.; Groebner, R. J.; Moyer, R. A.; Nazikian, R.; Osborne, T. H.; Unterberg, E. A.

2017-08-01

Experiments in DIII-D, using non-axisymmetric magnetic perturbation fields in high-purity low toroidal rotation, 4He plasmas have resulted in Type-I edge localized mode (ELM) suppression and mitigation. Suppression is obtained in plasmas with zero net input torque near the L-H power threshold using either electron cyclotron resonant heating (ECRH) or balanced co- and counter-I p neutral beam injection (NBI) resulting in conditions equivalent to those expected in ITER’s non-active operating phase. In low-power ECRH H-modes, periods with uncontrolled density and impurity radiation excursions are prevented by applying n  =  3 non-axisymmetric magnetic perturbation fields. ELM suppression results from a reduction and an outward shift of the electron pressure gradient peak compared to that in the high-power ELMing phase. The change in the electron pressure gradient peak is primarily due to a drop in the pedestal temperature rather than the pedestal density.

First-principles study of electronic properties of Si doped FeSe{sub 0.9} alloys

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

Kumar, Sandeep, E-mail: sandeep@phy.iitb.ac.in; Singh, Prabhakar P.

2016-05-23

We have performed first-principles study of electronic and superconducting properties of FeSe{sub 0.9-x}Si{sub x} (x = 0.0, 0.05) alloys using Korringa-Kohn-Rostoker Atomic Sphere Approximation within the coherent potential approximation (KKR-ASA-CPA). In our calculations, we used the local density approximation (LDA) for the exchange correlation potential. Our calculations show that these alloys are nonmagnetic in nature. We found that the substitution of Si at Se site into FeSe{sub 0.9} made subtle affects in the electronic structure with respect to the parent FeSe. The results have been analyzed in terms of changes in the density of states (DOS), band structures, Fermi surfacesmore » and the superconducting transition temperature of FeSe{sub 0.9} and FeSe{sub 0.85}Si{sub 0.05} alloys.« less

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

NASA Astrophysics Data System (ADS)

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

2017-05-01

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

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

NASA Technical Reports Server (NTRS)

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

2014-01-01

Spacecraft charging of the International Space Station (ISS) is dominated by the interaction of the high voltage US solar arrays with the F2-region ionospheric plasma environment. We are working to fully understand the charging behavior of the ISS solar arrays and determine how well future charging behavior can be predicted from in-situ measurements of plasma density and temperature. One aspect of this work is a need to characterize the magnitude of electron density and temperature variations that may be encountered at ISS orbital altitudes (approximately 400 km), the latitudes over which they occur, and the time periods for which the disturbances persist. We will present preliminary results from a study of ionospheric disturbances in the "mid-latitude" region defined as the approximately 30 - 60 degree extra-equatorial magnetic latitudes sampled by ISS. The study is focused on geomagnetic storm periods because they are well known drivers for disturbances in the high-latitude and mid-latitude ionospheric plasma. Changes in the F2 peak electron density obtained from ground based ionosonde records are compared to in-situ electron density and temperature measurements from the CHAMP and ISS spacecraft at altitudes near, or above, the F2 peak. Results from a number of geomagnetic storms will be presented and their potential impact on ISS charging will be discussed.

Large-aperture plasma-assisted deposition of inertial confinement fusion laser coatings.

PubMed

Oliver, James B; Kupinski, Pete; Rigatti, Amy L; Schmid, Ansgar W; Lambropoulos, John C; Papernov, Semyon; Kozlov, Alexei; Spaulding, John; Sadowski, Daniel; Chrzan, Z Roman; Hand, Robert D; Gibson, Desmond R; Brinkley, Ian; Placido, Frank

2011-03-20

Plasma-assisted electron-beam evaporation leads to changes in the crystallinity, density, and stresses of thin films. A dual-source plasma system provides stress control of large-aperture, high-fluence coatings used in vacuum for substrates 1m in aperture.

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/.

Revisiting Wiedemann-Franz law through Boltzmann transport equations and ab-initio density functional theory

NASA Astrophysics Data System (ADS)

Nag, Abhinav; Kumari, Anuja; Kumar, Jagdish

2018-05-01

We have investigated structural, electronic and transport properties of the alkali metals using ab-initio density functional theory. The electron energy dispersions are found parabolic free electron like which is expected for alkali metals. The lattice constants for all the studied metals are also in good agreement within 98% with experiments. We have further computed their transport properties using semi-classical Boltzmann transport equations with special focus on electrical and thermal conductivity. Our objective was to obtain Wiedemann-Franz law and hence Lorenz number. The motivation to do these calculations is to see that how the incorporation of different interactions such as electron-lattice, electron-electron interaction affect the Wiedeman-Franz law. By solving Boltzmann transport equations, we have obtained electrical conductivity (σ/τ) and thermal conductivity (κ0 /τ) at different temperatures and then calculated Lorenz number using L = κ0 /(σT). The obtained value of Lorenz number has been found to match with value derived for free electron Fermi gas 2.44× 10-8 WΩK-2. Our results prove that the Wiedemann-Franz law as derived for free electron gas does not change much for alkali metals, even when one incorporates interaction of electrons with atomic nuclei and other electrons. However, at lower temperatures, the Lorenz number, was found to be deviating from its theoretical value.

Hot LO-phonon limited electron transport in ZnO/MgZnO channels

NASA Astrophysics Data System (ADS)

Šermukšnis, E.; Liberis, J.; Matulionis, A.; Avrutin, V.; Toporkov, M.; Özgür, Ü.; Morkoç, H.

2018-05-01

High-field electron transport in two-dimensional channels at ZnO/MgZnO heterointerfaces has been investigated experimentally. Pulsed current-voltage (I-V) and microwave noise measurements used voltage pulse widths down to 30 ns and electric fields up to 100 kV/cm. The samples investigated featured electron densities in the range of 4.2-6.5 × 1012 cm-2, and room temperature mobilities of 142-185 cm2/V s. The pulsed nature of the applied field ensured negligible, if any, change in the electron density, thereby allowing velocity extraction from current with confidence. The highest extracted electron drift velocity of ˜0.5 × 107 cm/s is somewhat smaller than that estimated for bulk ZnO; this difference is explained in the framework of longitudinal optical phonon accumulation (hot-phonon effect). The microwave noise data allowed us to rule out the effect of excess acoustic phonon temperature caused by Joule heating. Real-space transfer of hot electrons into the wider bandgap MgZnO layer was observed to be a limiting factor in samples with a high Mg content (48%), due to phase segregation and the associated local lowering of the potential barrier.

Exchange and correlation effects on plasmon dispersions and Coulomb drag in low-density electron bilayers

NASA Astrophysics Data System (ADS)

Badalyan, S. M.; Kim, C. S.; Vignale, G.; Senatore, G.

2007-03-01

We investigate the effect of exchange and correlation (XC) on the plasmon spectrum and the Coulomb drag between spatially separated low-density two-dimensional electron layers. We adopt a different approach, which employs dynamic XC kernels in the calculation of the bilayer plasmon spectra and of the plasmon-mediated drag, and static many-body local field factors in the calculation of the particle-hole contribution to the drag. The spectrum of bilayer plasmons and the drag resistivity are calculated in a broad range of temperatures taking into account both intra- and interlayer correlation effects. We observe that both plasmon modes are strongly affected by XC corrections. After the inclusion of the complex dynamic XC kernels, a decrease of the electron density induces shifts of the plasmon branches in opposite directions. This is in stark contrast with the tendency observed within random phase approximation that both optical and acoustical plasmons move away from the boundary of the particle-hole continuum with a decrease in the electron density. We find that the introduction of XC corrections results in a significant enhancement of the transresistivity and qualitative changes in its temperature dependence. In particular, the large high-temperature plasmon peak that is present in the random phase approximation is found to disappear when the XC corrections are included. Our numerical results at low temperatures are in good agreement with the results of recent experiments by Kellogg [Solid State Commun. 123, 515 (2002)].

Combined experimental and theoretical description of direct current magnetron sputtering of Al by Ar and Ar/N2 plasma

NASA Astrophysics Data System (ADS)

Trieschmann, Jan; Ries, Stefan; Bibinov, Nikita; Awakowicz, Peter; Mráz, Stanislav; Schneider, Jochen M.; Mussenbrock, Thomas

2018-05-01

Direct current magnetron sputtering of Al by Ar and Ar/N2 low pressure plasmas was characterized by experimental and theoretical means in a unified consideration. Experimentally, the plasmas were analyzed by optical emission spectroscopy, while the film deposition rate was determined by weight measurements and laser optical microscopy, and the film composition by energy dispersive x-ray spectroscopy. Theoretically, a global particle and power balance model was used to estimate the electron temperature T e and the electron density n e of the plasma at constant discharge power. In addition, the sputtering process and the transport of the sputtered atoms were described using Monte Carlo models—TRIDYN and dsmcFoam, respectively. Initially, the non-reactive situation is characterized based on deposition experiment results, which are in agreement with predictions from simulations. Subsequently, a similar study is presented for the reactive case. The influence of the N2 addition is found to be twofold, in terms of (i) the target and substrate surface conditions (e.g., sputtering, secondary electron emission, particle sticking) and (ii) the volumetric changes of the plasma density n e governing the ion flux to the surfaces (e.g., due to additional energy conversion channels). It is shown that a combined experimental/simulation approach reveals a physically coherent and, in particular, quantitative understanding of the properties (e.g., electron density and temperature, target surface nitrogen content, sputtered Al density, deposited mass) involved in the deposition process.

Hartree-Fock theory of the inhomogeneous electron gas at a jellium metal surface: Rigorous upper bounds to the surface energy and accurate work functions

NASA Astrophysics Data System (ADS)

Sahni, V.; Ma, C. Q.

1980-12-01

The inhomogeneous electron gas at a jellium metal surface is studied in the Hartree-Fock approximation by Kohn-Sham density functional theory. Rigorous upper bounds to the surface energy are derived by application of the Rayleigh-Ritz variational principle for the energy, the surface kinetic, electrostatic, and nonlocal exchange energy functionals being determined exactly for the accurate linear-potential model electronic wave functions. The densities obtained by the energy minimization constraint are then employed to determine work-function results via the variationally accurate "displaced-profile change-in-self-consistent-field" expression. The theoretical basis of this non-self-consistent procedure and its demonstrated accuracy for the fully correlated system (as treated within the local-density approximation for exchange and correlation) leads us to conclude these results for the surface energies and work functions to be essentially exact. Work-function values are also determined by the Koopmans'-theorem expression, both for these densities as well as for those obtained by satisfaction of the constraint set on the electrostatic potential by the Budd-Vannimenus theorem. The use of the Hartree-Fock results in the accurate estimation of correlation-effect contributions to these surface properties of the nonuniform electron gas is also indicated. In addition, the original work and approximations made by Bardeen in this attempt at a solution of the Hartree-Fock problem are briefly reviewed in order to contrast with the present work.

Element-resolved thermodynamics of magnetocaloric LaFe 13 – x Si x

DOE PAGES

Gruner, Markus E.; Keune, Werner; Cuenya, B. Roldan; ...

2015-02-04

By combination of two independent approaches, nuclear resonant inelastic x-ray scattering and first-principles calculations in the framework of density functional theory, we demonstrate significant changes in the element-resolved vibrational density of states across the first-order transition from the ferromagnetic low temperature to the paramagnetic high temperature phase of LaFe 13-xSi x. These changes originate from the itinerant electron metamagnetism associated with Fe and lead to a pronounced magneto-elastic softening despite the large volume decrease at the transition. As a result, the increase in lattice entropy associated with the Fe subsystem is significant and contributes cooperatively with the magnetic and electronicmore » entropy changes to the excellent magneto- and barocaloric properties.« less

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

Spin-polarized structural, elastic, electronic and magnetic properties of half-metallic ferromagnetism in V-doped ZnSe

NASA Astrophysics Data System (ADS)

Monir, M. El Amine.; Baltache, H.; Murtaza, G.; Khenata, R.; Ahmed, Waleed K.; Bouhemadou, A.; Omran, S. Bin; Seddik, T.

2015-01-01

Based on first principles spin-polarized density functional theory, the structural, elastic electronic and magnetic properties of Zn1-xVxSe (for x=0.25, 0.50, 0.75) in zinc blende structure have been studied. The investigation was done using the full-potential augmented plane wave method as implemented in WIEN2k code. The exchange-correlation potential was treated with the generalized gradient approximation PBE-GGA for the structural and elastic properties. Moreover, the PBE-GGA+U approximation (where U is the Hubbard correlation terms) is employed to treat the "d" electrons properly. A comparative study between the band structures, electronic structures, total and partial densities of states and local moments calculated within both GGA and GGA+U schemes is presented. The analysis of spin-polarized band structure and density of states shows the half-metallic ferromagnetic character and are also used to determine s(p)-d exchange constants N0α (conduction band) and N0β (valence band) due to Se(4p)-V(3d) hybridization. It has been clearly evidence that the magnetic moment of V is reduced from its free space change value of 3 μB and the minor atomic magnetic moment on Zn and Se are generated.

Adsorption and dissociation mechanism of SO2 and H2S on Pt decorated graphene: a DFT-D3 study

NASA Astrophysics Data System (ADS)

Chen, Dachang; Zhang, Xiaoxing; Tang, Ju; Fang, Jiani; Li, Yi; Liu, Huijun

2018-06-01

This study explores the diffusion behavior of one Pt atom on graphene as well as the interaction mechanism between two types of gas molecule (SO2 and H2S) and Pt-graphene based on density functional theory (DFT) considering a dispersion correction about van der Walls force. Results suggest that one Pt atom shows high mobility with low activation energy and Pt doped graphene exhibits relatively stronger interaction with H2S than SO2 according to adsorption energy. SO2 accepts electrons from Pt-graphene while H2S losses electrons. Both two molecules introduce obvious hybridization with Pt-graphene in density of states. The charge density difference and Electron Localization Function (ELF) configurations indicate evident changes in the distribution of electrons about Pt-graphene and gas molecule before and after gas adsorption. H2S is easy to dissociate on Pt-graphene due to the much lower energy barrier compared to SO2. The work provides quantum chemistry methods to investigate the chemical interaction between Pt decorated graphene and two typical gases to shed light on practical application of Pt-graphene in adsorbing and detecting these two kinds of gases or other types of gases.

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

NASA Technical Reports Server (NTRS)

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

1976-01-01

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

Terahertz radiation induces non-thermal structural changes associated with Fröhlich condensation in a protein crystal

PubMed Central

Lundholm, Ida V.; Rodilla, Helena; Wahlgren, Weixiao Y.; Duelli, Annette; Bourenkov, Gleb; Vukusic, Josip; Friedman, Ran; Stake, Jan; Schneider, Thomas; Katona, Gergely

2015-01-01

Whether long-range quantum coherent states could exist in biological systems, and beyond low-temperature regimes where quantum physics is known to be applicable, has been the subject to debate for decades. It was proposed by Fröhlich that vibrational modes within protein molecules can order and condense into a lowest-frequency vibrational mode in a process similar to Bose-Einstein condensation, and thus that macroscopic coherence could potentially be observed in biological systems. Despite the prediction of these so-called Fröhlich condensates almost five decades ago, experimental evidence thereof has been lacking. Here, we present the first experimental observation of Fröhlich condensation in a protein structure. To that end, and to overcome the challenges associated with probing low-frequency molecular vibrations in proteins (which has hampered understanding of their role in proteins' function), we combined terahertz techniques with a highly sensitive X-ray crystallographic method to visualize low-frequency vibrational modes in the protein structure of hen-egg white lysozyme. We found that 0.4 THz electromagnetic radiation induces non-thermal changes in electron density. In particular, we observed a local increase of electron density in a long α-helix motif consistent with a subtle longitudinal compression of the helix. These observed electron density changes occur at a low absorption rate indicating that thermalization of terahertz photons happens on a micro- to milli-second time scale, which is much slower than the expected nanosecond time scale due to damping of delocalized low frequency vibrations. Our analyses show that the micro- to milli-second lifetime of the vibration can only be explained by Fröhlich condensation, a phenomenon predicted almost half a century ago, yet never experimentally confirmed. PMID:26798828

Terahertz radiation induces non-thermal structural changes associated with Fröhlich condensation in a protein crystal.

PubMed

Lundholm, Ida V; Rodilla, Helena; Wahlgren, Weixiao Y; Duelli, Annette; Bourenkov, Gleb; Vukusic, Josip; Friedman, Ran; Stake, Jan; Schneider, Thomas; Katona, Gergely

2015-09-01

Whether long-range quantum coherent states could exist in biological systems, and beyond low-temperature regimes where quantum physics is known to be applicable, has been the subject to debate for decades. It was proposed by Fröhlich that vibrational modes within protein molecules can order and condense into a lowest-frequency vibrational mode in a process similar to Bose-Einstein condensation, and thus that macroscopic coherence could potentially be observed in biological systems. Despite the prediction of these so-called Fröhlich condensates almost five decades ago, experimental evidence thereof has been lacking. Here, we present the first experimental observation of Fröhlich condensation in a protein structure. To that end, and to overcome the challenges associated with probing low-frequency molecular vibrations in proteins (which has hampered understanding of their role in proteins' function), we combined terahertz techniques with a highly sensitive X-ray crystallographic method to visualize low-frequency vibrational modes in the protein structure of hen-egg white lysozyme. We found that 0.4 THz electromagnetic radiation induces non-thermal changes in electron density. In particular, we observed a local increase of electron density in a long α-helix motif consistent with a subtle longitudinal compression of the helix. These observed electron density changes occur at a low absorption rate indicating that thermalization of terahertz photons happens on a micro- to milli-second time scale, which is much slower than the expected nanosecond time scale due to damping of delocalized low frequency vibrations. Our analyses show that the micro- to milli-second lifetime of the vibration can only be explained by Fröhlich condensation, a phenomenon predicted almost half a century ago, yet never experimentally confirmed.

Triple-twin domains in Mg doped GaN wurtzite nanowires: structural and electronic properties of this zinc-blende-like stacking

NASA Astrophysics Data System (ADS)

Arbiol, Jordi; Estradé, Sònia; Prades, Joan D.; Cirera, Albert; Furtmayr, Florian; Stark, Christoph; Laufer, Andreas; Stutzmann, Martin; Eickhoff, Martin; Gass, Mhairi H.; Bleloch, Andrew L.; Peiró, Francesca; Morante, Joan R.

2009-04-01

We report on the effect of Mg doping on the properties of GaN nanowires grown by plasma assisted molecular beam epitaxy. The most significant feature is the presence of triple-twin domains, the density of which increases with increasing Mg concentration. The resulting high concentration of misplaced atoms gives rise to local changes in the crystal structure equivalent to the insertion of three non-relaxed zinc-blende (ZB) atomic cells, which result in quantum wells along the wurtzite (WZ) nanowire growth axis. High resolution electron energy loss spectra were obtained exactly on the twinned (zinc-blende) and wurtzite planes. These atomically resolved measurements, which allow us to identify modifications in the local density of states, revealed changes in the band to band electronic transition energy from 3.4 eV for wurtzite to 3.2 eV in the twinned lattice regions. These results are in good agreement with specific ab initio atomistic simulations and demonstrate that the redshift observed in previous photoluminescence analyses is directly related to the presence of these zinc-blende domains, opening up new possibilities for band-structure engineering.

Fusion neutron irradiation of Ni-Si alloys at high temperature*1

NASA Astrophysics Data System (ADS)

Huang, J. S.; Guinan, M. W.; Hahn, P. A.

1988-07-01

Two Ni-4% Si alloys, with different cold work levels, have been irradiated with 14-MeV fusion neutrons at 623 K, and their Curie temperatures have been monitored during irradiation. The results are compared to those of an identical alloy irradiated by 2-MeV electrons. The results show that increasing dislocation density increases the Curie temperature change rate. At the same damage rate, the Curie temperature change rate for the alloy irradiated by 14-MeV fusion neutrons is only 6-7% of that for an identical alloy irradiated by 2-MeV electrons. It is well known that the migration of radiation induced defects contributes to segregation of silicon atoms at sinks in this alloy, causing the Curie temperature changes. The current results imply that the relative free defect production efficiency decreases from one for the electron irradiated sample to 6-7% for the fusion neutron irradiated sample.

Towards Terabit Memories

NASA Astrophysics Data System (ADS)

Hoefflinger, Bernd

Memories have been the major yardstick for the continuing validity of Moore's law. In single-transistor-per-Bit dynamic random-access memories (DRAM), the number of bits per chip pretty much gives us the number of transistors. For decades, DRAM's have offered the largest storage capacity per chip. However, DRAM does not scale any longer, both in density and voltage, severely limiting its power efficiency to 10 fJ/b. A differential DRAM would gain four-times in density and eight-times in energy. Static CMOS RAM (SRAM) with its six transistors/cell is gaining in reputation because it scales well in cell size and operating voltage so that its fundamental advantage of speed, non-destructive read-out and low-power standby could lead to just 2.5 electrons/bit in standby and to a dynamic power efficiency of 2aJ/b. With a projected 2020 density of 16 Gb/cm², the SRAM would be as dense as normal DRAM and vastly better in power efficiency, which would mean a major change in the architecture and market scenario for DRAM versus SRAM. Non-volatile Flash memory have seen two quantum jumps in density well beyond the roadmap: Multi-Bit storage per transistor and high-density TSV (through-silicon via) technology. The number of electrons required per Bit on the storage gate has been reduced since their first realization in 1996 by more than an order of magnitude to 400 electrons/Bit in 2010 for a complexity of 32Gbit per chip at the 32 nm node. Chip stacking of eight chips with TSV has produced a 32GByte solid-state drive (SSD). A stack of 32 chips with 2 b/cell at the 16 nm node will reach a density of 2.5 Terabit/cm². Non-volatile memory with a density of 10 × 10 nm²/Bit is the target for widespread development. Phase-change memory (PCM) and resistive memory (RRAM) lead in cell density, and they will reach 20 Gb/cm² in 2D and higher with 3D chip stacking. This is still almost an order-of-magnitude less than Flash. However, their read-out speed is ~10-times faster, with as yet little data on their energy/b. As a read-out memory with unparalleled retention and lifetime, the ROM with electron-beam direct-write-lithography (Chap. 8) should be considered for its projected 2D density of 250 Gb/cm², a very small read energy of 0.1 μW/Gb/s. The lithography write-speed 10 ms/Terabit makes this ROM a serious contentender for the optimum in non-volatile, tamper-proof storage.

Radiation source

DOEpatents

Thode, Lester E.

1981-01-01

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

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

NASA Technical Reports Server (NTRS)

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

1982-01-01

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

Shear-band thickness and shear-band cavities in a Zr-based metallic glass

DOE PAGES

Liu, C.; Roddatis, V.; Kenesei, P.; ...

2017-08-14

Strain localization into shear bands in metallic glasses is typically described as a mechanism that occurs at the nano-scale, leaving behind a shear defect with a thickness of 10–20 nm. Here we sample the structure of a single system-spanning shear band that has carried all plastic flow with high-angle annular dark field scanning transmission electron microscopy (HAADF-STEM) and high-energy x-ray tomography (XRT). It is found that the shear-band thickness and the density change relative to the matrix sensitively depend on position along the shear band. A wide distribution of shear-band thickness (10 nm–210 nm) and density change (–1% to –12%)more » is revealed. There is no obvious correlation between shear-band thickness and density change, but larger thicknesses correspond typically to higher density changes. More than 100 micron-size shear-band cavities were identified on the shear-band plane, and their three-dimensional arrangement suggests a strongly fluctuating local curvature of the shear plane. As a result, these findings urge for a more complex view of a shear band than a simple nano-scale planar defect.« less

Shear-band thickness and shear-band cavities in a Zr-based metallic glass

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

Liu, C.; Roddatis, V.; Kenesei, P.

Strain localization into shear bands in metallic glasses is typically described as a mechanism that occurs at the nano-scale, leaving behind a shear defect with a thickness of 10–20 nm. Here we sample the structure of a single system-spanning shear band that has carried all plastic flow with high-angle annular dark field scanning transmission electron microscopy (HAADF-STEM) and high-energy x-ray tomography (XRT). It is found that the shear-band thickness and the density change relative to the matrix sensitively depend on position along the shear band. A wide distribution of shear-band thickness (10 nm–210 nm) and density change (–1% to –12%)more » is revealed. There is no obvious correlation between shear-band thickness and density change, but larger thicknesses correspond typically to higher density changes. More than 100 micron-size shear-band cavities were identified on the shear-band plane, and their three-dimensional arrangement suggests a strongly fluctuating local curvature of the shear plane. As a result, these findings urge for a more complex view of a shear band than a simple nano-scale planar defect.« less

Effects of strain on ferroelectric polarization and magnetism in orthorhombic HoMnO3

NASA Astrophysics Data System (ADS)

Iuşan, Diana; Yamauchi, Kunihiko; Barone, Paolo; Sanyal, Biplab; Eriksson, Olle; Profeta, Gianni; Picozzi, Silvia

2013-01-01

We explore how the ferroelectric polarization of antiferromagnetic E-type orthorhombic HoMnO3 can be increased, by investigating the effects of in-plane strain on both the magnetic properties and the ferroelectric polarization, using combined density functional theory calculations and a model Hamiltonian technique. Our results show that the net polarization is strongly enhanced under compressive strain, due to an increase of the elec-tronic contribution to the polarization. In contrast, the ionic contribution is found to decrease. We identify the electron-lattice coupling, due to Jahn-Teller (JT) distortions, and its response to strain, to be responsible for the observed behavior. The JT-induced orbital ordering of occupied Mn-eg1 electrons in alternating 3x2-r23y2-r2 orbital states in the unstrained structure, changes under in-plane compressive strain to a mixture with x2-z2y2-z2 states. The asymmetric hopping of eg electrons between Mn ions along zigzag spin chains (typical of the AFM-E spin configuration) is therefore enhanced under strain, explaining the large value of the polarization. Using a degenerate double-exchange model including electron-phonon interaction, we reproduce the change in the orbital ordering pattern. In this picture, the orbital ordering change is related to a change of the Berry phase of the eg electrons. This causes an increase of the electronic contribution to the polarization.

Self-Consistent Superthermal Electron Effects on Plasmaspheric Refilling

NASA Technical Reports Server (NTRS)

Liemohn, M. W.; Khazanov, G. V.; Moore, T. E.; Guiter, S. M.

1997-01-01

The effects of self-consistently including superthermal electrons in the definition of the ambipolar electric field are investigated for the case of plasmaspheric refilling after a geomagnetic storm. By using the total electron population in the hydrodynamic equations, a method for incorporating superthermal electron parameters in the electric field and electron temperature calculation is developed. Also, the ambipolar electric field is included in the kinetic equation for the superthermal electrons through a change of variables using the total energy and the first adiabatic invariant. Calculations based on these changes are performed by coupling time-dependent models of the thermal plasma and superthermal electrons. Results from this treatment of the electric field and the self-consistent development of the solution are discussed in detail. Specifically, there is a decreased thermal electron density in the plasmasphere during the first few minutes of refilling, a slightly accelerated proton shock front, and a decreased superthermal electron flux due to the deceleration by the electric field. The timescales of plasmaspheric refilling are discussed and determined to be somewhat shorter than previously calculated for the thermal plasma and superthermal electron population due to the effects of the field-aligned potential.

Electron (charge) density studies of cellulose models

USDA-ARS?s Scientific Manuscript database

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

Plasma non-uniformity in a symmetric radiofrequency capacitively-coupled reactor with dielectric side-wall: a two dimensional particle-in-cell/Monte Carlo collision simulation

NASA Astrophysics Data System (ADS)

Liu, Yue; Booth, Jean-Paul; Chabert, Pascal

2018-02-01

A Cartesian-coordinate two-dimensional electrostatic particle-in-cell/Monte Carlo collision (PIC/MCC) plasma simulation code is presented, including a new treatment of charge balance at dielectric boundaries. It is used to simulate an Ar plasma in a symmetric radiofrequency capacitively-coupled parallel-plate reactor with a thick (3.5 cm) dielectric side-wall. The reactor size (12 cm electrode width, 2.5 cm electrode spacing) and frequency (15 MHz) are such that electromagnetic effects can be ignored. The dielectric side-wall effectively shields the plasma from the enhanced electric field at the powered-grounded electrode junction, which has previously been shown to produce locally enhanced plasma density (Dalvie et al 1993 Appl. Phys. Lett. 62 3207-9 Overzet and Hopkins 1993 Appl. Phys. Lett. 63 2484-6 Boeuf and Pitchford 1995 Phys. Rev. E 51 1376-90). Nevertheless, enhanced electron heating is observed in a region adjacent to the dielectric boundary, leading to maxima in ionization rate, plasma density and ion flux to the electrodes in this region, and not at the reactor centre as would otherwise be expected. The axially-integrated electron power deposition peaks closer to the dielectric edge than the electron density. The electron heating components are derived from the PIC/MCC simulations and show that this enhanced electron heating results from increased Ohmic heating in the axial direction as the electron density decreases towards the side-wall. We investigated the validity of different analytical formulas to estimate the Ohmic heating by comparing them to the PIC results. The widespread assumption that a time-averaged momentum transfer frequency, v m , can be used to estimate the momentum change can cause large errors, since it neglects both phase and amplitude information. Furthermore, the classical relationship between the total electron current and the electric field must be used with caution, particularly close to the dielectric edge where the (neglected) pressure gradient term becomes significant.

A wide range real-time synchronous demodulation system for the dispersion interferometer on HL-2M

NASA Astrophysics Data System (ADS)

Wu, Tongyu; Zhang, Wei; Yin, Zejie

2017-09-01

A real-time synchronous demodulation system has been developed for the dispersion interferometer on a HL-2M tokamak. The system is based on the phase extraction method which uses a ratio of modulation amplitudes. A high-performance field programmable gate array with pipeline process capabilities is used to realize the real time synchronous demodulation algorithm. A fringe jump correction algorithm is applied to follow the fast density changes of the plasma. By using the Peripheral Component Interconnect Express protocol, the electronics can perform real-time density feedback with a temporal resolution of 100 ns. Some experimental results presented show that the electronics can obtain a wide measurement range of 2.28 × 1022 m-2 with high precision.

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

NASA Astrophysics Data System (ADS)

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

2018-03-01

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

Arsenic interactions with a fullerene-like BN cage in the vacuum and aqueous phase.

PubMed

Beheshtian, Javad; Peyghan, Ali Ahmadi; Bagheri, Zargham

2013-02-01

Adsorption of arsenic ions, As (III and V), on the surface of fullerene-like B(12)N(12) cage has been explored in vacuum and aqueous phase using density functional theory in terms of Gibbs free energies, enthalpies, geometry, and density of state analysis. It was found that these ions can be strongly chemisorbed on the surface of the cluster in both vacuum and aqueous phase, resulting in significant changes in its electronic properties so that the cluster transforms from a semi-insulator to a semiconductor. The solvent significantly affects the geometry parameters and electronic properties of the As/B(12)N(12) complexes and the interaction between components is considerably weaker in the aqueous phase than that in the vacuum.

Electronic properties of excess Cr at Fe site in FeCr{sub 0.02}Se alloy

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

Kumar, Sandeep, E-mail: sandeepk.iitb@gmail.com; Singh, Prabhakar P.

2015-06-24

We have studied the effect of substitution of transition-metal chromium (Cr) in excess on Fe sub-lattice in the electronic structure of iron-selenide alloys, FeCr{sub 0.02}Se. In our calculations, we used Korringa-Kohn-Rostoker coherent potential approximation method in the atomic sphere approximation (KKR-ASA-CPA). We obtained different band structure of this alloy with respect to the parent FeSe and this may be reason of changing their superconducting properties. We did unpolarized calculations for FeCr{sub 0.02}Se alloy in terms of density of states (DOS) and Fermi surfaces. The local density approximation (LDA) is used in terms of exchange correlation potential.

Comparison of degradation effects induced by gamma radiation and electron beam radiation in two cable jacketing materials

NASA Astrophysics Data System (ADS)

Bartoníček, B.; Plaček, V.; Hnát, V.

2007-05-01

The radiation degradation behavior of commercial low density polyethylene (LDPE) and ethylene-vinylacetate (EVA) cable materials has been investigated. The changes of mechanical properties, thermooxidative stability and density exhibit different radiation stability towards 60Co-gamma radiation and 160 keV electron beam radiation. This difference reflects much higher penetration of the gamma radiation through the polymeric material as a function of sample thickness. These results are discussed with respect to the role of beta radiation during design basis events in a nuclear power plants. In case when total accidental design basis event (DBE) dose (involving about 80% soft beta radiation) is simulated by 60Co-gamma radiation the conservatism is reached.

On the origin of the ionosphere at Moon : a study using results from Chandrayaan-I S-band radio occultation experiment and a photochemical model

NASA Astrophysics Data System (ADS)

Kailasam Madathil, Ambili; Bhardwaj, Anil; Choudhary, Raj Kumar

2016-07-01

Using Chandrayaan-1 communication link between orbiter and ground (S-band frequency), the presence of ionosphere at Moon has been explored using Radio Occultation technique. Results obtained from the observations conducted between July 30 and August 14, 2009 show evidence for a possible existence of the Ionosphere at Moon. A few seconds before the occultation of Chandrayaan-1 radio signals, extra fluctuation in the rate of change of difference between the theoretically estimated Doppler and observed Doppler was observed. The fluctuation was more pronounced when the probing radio waves were crossing through the day-night terminator. Using standard onion-peeling technique to invert the phase changes in radio signals to the refractivity of the medium, we estimated the bending angle and hence the electron density profiles for the Lunar medium. The estimated electron density near the Lunar surface was of the order of 400 - 1000 cm ^{-3} which decreased monotonically with increasing altitude till about 40 km above the surface where it became negligible. The observed electron density was compared with the results from a model which was developed based on CHACE measurements abroad Moon Impact Probe of Chandrayaan-I. The model included the photo chemical reactions and solar wind interactions of the lunar plasma. We propose that the ionosphere over Moon could have molecular origin with H _{2}O ^{+},CO_{2} ^{+} and H_{3}O ^{+} as dominant ions.

Challenge of Near-Field Recording beyond 50.4 Gbit/in2

NASA Astrophysics Data System (ADS)

Kishima, Koichiro; Ichimura, Isao; Saito, Kimihiro; Yamamoto, Kenji; Kuroda, Yuji; Iida, Atsushi; Masuhara, Shin; Osato, Kiyoshi

2002-03-01

The possibility of an areal density over 50 Gbit/in2 was examined in near-field phase-change recording. The disk structure was optimized to maximize readout signals under the land-and-groove recording condition at a tracking pitch of 160 nm. We also evaluated the signal crosstalk from adjacent tracks. Eye diagrams of 50.4 Gbit/in2 areal density were demonstrated using 1.5 \\mathit{NA} optics and a GaN laser diode. The track pitch and linear bit density are 160 nm and 80 nm/bit, respectively. The transmission electron microscope (TEM) micrograph of recorded amorphous marks at an areal density of 50.4 Gbit/in2 is also presented.

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

NASA Astrophysics Data System (ADS)

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

2017-04-01

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

Pulsations in the Earth's Lower Ionosphere Synchronized With Solar Flare Emission

NASA Astrophysics Data System (ADS)

Hayes, Laura A.; Gallagher, Peter T.; McCauley, Joseph; Dennis, Brian R.; Ireland, Jack; Inglis, Andrew

2017-10-01

Solar flare emission at X-ray and extreme ultraviolet (EUV) energies can cause substantial enhancements in the electron density in the Earth's lower ionosphere. It has now become clear that flares exhibit quasi-periodic pulsations with timescales of minutes at X-ray energies, but to date, it has not been known if the ionosphere is sensitive to this variability. Here using a combination of very low frequency (24 kHz) measurement together with space-based X-ray and EUV observations, we report pulsations of the ionospheric D region, which are synchronized with a set of pulsating flare loops. Modeling of the ionosphere show that the D region electron density varies by up to an order of magnitude over the timescale of the pulsations (˜ 20 min). Our results reveal that the Earth's ionosphere is more sensitive to small-scale changes in solar soft X-ray flux than previously thought and implies that planetary ionospheres are closely coupled to small-scale changes in solar/stellar activity.

Structural study of polymorphism in methylprednisolone aceponate

NASA Astrophysics Data System (ADS)

Knyazev, A. V.; Somov, N. V.; Shipilova, A. S.; Gusarova, E. V.; Knyazeva, S. S.; Stepanova, O. V.; Chuprunov, E. V.

2017-08-01

The crystal structures of methylprednisolone aceponate were determined by X-ray diffraction analysis at temperatures 90 K and 150 K: space group P212121, a = 14.8592(2), b = 19.6844(5), c = 26.1626(4) Å, Z = 12; R = 0.0598 (T = 90 K); space group P212121, a = 6.57348(14), b = 14.8295(3), c = 26.2214(5) Å, Z = 4; R = 0.0518 (T = 150 K). Features of structural changes in the phase transition were revealed. The abrupt change in the unit cell parameters in the phase transition was shown by low-temperature X-ray powder. The methods of degree of invariance of crystal electron density and molecular Voronoi-Dirichlet polyhedra were used for the analysis of polymorphism in methylprednisolone aceponate. The atomic structure at 90 K have a translational pseudosymmetry of electron density η = 0.329(1). The decrease of number of intermolecular contacts in the high-temperature modification due to rupture of intermolecular non-valence contacts C/O was observed.

IRI STORM validation over Europe

NASA Astrophysics Data System (ADS)

Haralambous, Haris; Vryonides, Photos; Demetrescu, Crişan; Dobrică, Venera; Maris, Georgeta; Ionescu, Diana

2014-05-01

The International Reference Ionosphere (IRI) model includes an empirical Storm-Time Ionospheric Correction Model (STORM) extension to account for storm-time changes of the F layer peak electron density (NmF2) during increased geomagnetic activity. This model extension is driven by past history values of the geomagnetic index ap (The magnetic index applied is the integral of ap over the previous 33 hours with a weighting function deduced from physically based modeling) and it adjusts the quiet-time F layer peak electron density (NmF2) to account for storm-time changes in the ionosphere. In this investigation manually scaled hourly values of NmF2 measured during the main and recovery phases of selected storms for the maximum solar activity period of the current solar cycle are compared with the predicted IRI-2012 NmF2 over European ionospheric stations using the STORM model option. Based on the comparison a subsequent performance evaluation of the STORM option during this period is quantified.

Doping dependence of laser-induced transverse thermoelectric voltages in the perovskite Nd2- x Ce x CuO4 thin films

NASA Astrophysics Data System (ADS)

Xiong, Fei; Zhang, Hui; Yang, Sheng'an; Li, Dongqi; Zhang, Zheng; Chen, Qingming

2015-08-01

Large laser-induced thermoelectric voltages (LITVs) are measured in the electron-doped Nd2- x Ce x CuO4 thin films grown on the vicinal-cut SrTiO3 substrates by pulsed laser deposition. The dependence of LITV signals upon the doping carrier density is investigated by changing the Ce content of the films. The optimum Ce dopant corresponding to the largest voltage is found and is attributed to the two-dimensional transport behaviors of the localized electrons. The shorter laser irradiation always induces the larger voltage signals in samples with richer Ce content, suggesting the optimum dopant level is sensitive to the wavelength of excitation source. Thus, the behaviors of LITV signals are resulted from both effects of the anisotropic thermoelectric transport and the optical properties of the thin films. The doping dependence related with an anisotropic charge transport may come from the change in carrier density and the modification in energy band configuration.

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

PubMed

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

2014-02-01

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

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

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.

Analysis of Scanned Probe Images for Magnetic Focusing in Graphene

DOE PAGES

Bhandari, Sagar; Lee, Gil-Ho; Kim, Philip; ...

2017-02-21

We have used cooled scanning probe microscopy (SPM) to study electron motion in nanoscale devices. The charged tip of the microscope was raster-scanned at constant height above the surface as the conductance of the device was measured. The image charge scatters electrons away, changing the path of electrons through the sample. Using this technique, we imaged cyclotron orbits that flow between two narrow contacts in the magnetic focusing regime for ballistic hBN–graphene–hBN devices. We present herein an analysis of our magnetic focusing imaging results based on the effects of the tip-created charge density dip on the motion of ballistic electrons.more » The density dip locally reduces the Fermi energy, creating a force that pushes electrons away from the tip. When the tip is above the cyclotron orbit, electrons are deflected away from the receiving contact, creating an image by reducing the transmission between contacts. The data and our analysis suggest that the graphene edge is rather rough, and electrons scattering off the edge bounce in random directions. However, when the tip is close to the edge, it can enhance transmission by bouncing electrons away from the edge, toward the receiving contact. Our results demonstrate that cooled SPM is a promising tool to investigate the motion of electrons in ballistic graphene devices.« less

Analysis of Scanned Probe Images for Magnetic Focusing in Graphene

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

Bhandari, Sagar; Lee, Gil-Ho; Kim, Philip

We have used cooled scanning probe microscopy (SPM) to study electron motion in nanoscale devices. The charged tip of the microscope was raster-scanned at constant height above the surface as the conductance of the device was measured. The image charge scatters electrons away, changing the path of electrons through the sample. Using this technique, we imaged cyclotron orbits that flow between two narrow contacts in the magnetic focusing regime for ballistic hBN–graphene–hBN devices. We present herein an analysis of our magnetic focusing imaging results based on the effects of the tip-created charge density dip on the motion of ballistic electrons.more » The density dip locally reduces the Fermi energy, creating a force that pushes electrons away from the tip. When the tip is above the cyclotron orbit, electrons are deflected away from the receiving contact, creating an image by reducing the transmission between contacts. The data and our analysis suggest that the graphene edge is rather rough, and electrons scattering off the edge bounce in random directions. However, when the tip is close to the edge, it can enhance transmission by bouncing electrons away from the edge, toward the receiving contact. Our results demonstrate that cooled SPM is a promising tool to investigate the motion of electrons in ballistic graphene devices.« less

Effect of substitutions and defects in half-Heusler FeVSb studied by electron transport measurements and KKR-CPA electronic structure calculations

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

Jodin, L.; Tobola, J.; Pecheur, P.

2004-11-01

The structural and electron transport properties of the pure and Co-, Ti-, and Zr-substituted FeVSb half-Heusler phases have been investigated using x-ray diffraction, Moessbauer spectroscopy, and Electron Probe Microscopy Analysis as well as resistivity, thermopower, and Hall effect measurements in the 80-900 K temperature range. In a parallel study, the electronic structures of FeVSb and the aforementioned alloys were calculated using the Korringa-Kohn-Rostoker method with the coherent potential approximation (KKR-CPA) in the LDA framework. The electronic densities of states and dispersion curves were obtained. The crystal structure stability and site preference analysis were addressed using total energy computations. Most ofmore » these experimental results correspond to electronic structure computations only if they take into account extra crystal defects such as antisite defects or vacancies present to various extents in the samples. Indeed a remarkable variation of KKR-CPA density of states occurring both in FeVSb and FeV{sub 1-x}Zr{sub x}Sb including defects may explain why FeVSb is not fully semiconducting as well as why there is a change of the thermopower sign in the FeV{sub 1-x}Zr{sub x}Sb versus x content.« less

Evaluation of the ion-density measurements by the Indian satellite SROSS-C2

NASA Astrophysics Data System (ADS)

Subrahmanyam, P.; Jain, A. R.; Maini, H. K.; Bahl, M.; Das, Rupesh M.; Garg, S. C.; Niranjan, K.

2010-12-01

The ion and electron F region plasma measurements made by the ion and electron Retarding Potential Analyzers (RPAs) onboard the Indian satellite SROSS-C2, have yielded excellent data set over the Indian region for more than half a solar cycle, after the SROSS-C2 launch in May 1994. The absolute ion density, ion temperature, and ion composition parameters are derived from these in situ measurements and used by many workers. In this paper the absolute values of ion density derived from the ion RPA measurements are compared and evaluated with the measurements made by ground-based ionosondes located in the Indian region and close to the SROSS-C2 orbital path. It is shown that a slight adjustment in efficiency factor of the ion RPA sensor brings the in situ measurements much closer to those obtained from the ground-based ionosonde measurements taking into account the model calculations. It may be mentioned that this is a correction to the ion density measurement by SROSS-C2 by a fixed proportion (14-11.4%). The effect of change in efficiency factor on the ion current, which is used to deduce the ion number density, is demonstrated and discussed.

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

DOEpatents

Thode, Lester E.

1981-01-01

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

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

NASA Astrophysics Data System (ADS)

Yakovlenko, Sergei I.

2000-06-01

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

Vertical and Lateral Electron Content in the Martian Ionosphere

NASA Astrophysics Data System (ADS)

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

2016-12-01

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

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

NASA Astrophysics Data System (ADS)

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

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

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

The impact of electron correlations on the energetics and stability of silicon nanoclusters

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

Matsko, N. L.; Baturin, V. S.; Lepeshkin, S. V.

2016-08-21

The first-principles prediction of stable nanocluster structure is often hampered by the existence of many isomer configurations with energies close to the ground state. This fact attaches additional importance to many-electron effects beyond density functional theory (DFT), because their contributions can change a subtle energy order of competitive structures. To analyze this problem, we consider, as an example, the energetics of silicon nanoclusters passivated by hydrogen Si{sub 10}H{sub 2n} (0 ≤ n ≤ 11), where passivation changes the structure from compact to loosely packed and branched. Our calculations performed with DFT, hybrid functionals, and Hartree-Fock methods, as well as bymore » the GW approximation, confirm a considerable sensitivity of isomer energy ordering to many-electron effects.« less

Electronic transport properties in [n]cycloparaphenylenes molecular devices

NASA Astrophysics Data System (ADS)

Hu, Lizhi; Guo, Yandong; Yan, Xiaohong; Zeng, Hongli; Zhou, Jie

2017-07-01

The electronic transport of [n]cycloparaphenylenes ([n]CPPs) is investigated based on nonequilibrium Green's function formalism in combination with the density-functional theory. Negative differential resistance (NDR) phenomenon is observed. Further analysis shows that the reduction of the transmission peak induced by the bias changing near Fermi energy results in the NDR effect. Replacing the electrode (from carbon chain to Au electrode), doping with N atom and changing the size of the nanohoop (n = 5, 6, 8, 10) have also been studied and the NDR still exists, suggesting the NDR behavior is the intrinsic feature of such [n]CPPs systems, which would be quite useful in future nanoelectronic devices.

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.

Nonlinear dynamics of electromagnetic turbulence in a nonuniform magnetized plasma

NASA Astrophysics Data System (ADS)

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

1998-03-01

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

Study of electronic structure of liquid Pb

NASA Astrophysics Data System (ADS)

Vora, A. M.; Gajjar, P. N.

2018-04-01

The Fiolhais et al.'s universal model potential in conjunction with the hard sphere technique of Percus and Yevick has been used for the study of electronic structure, Fermi energy and density of states of liquid Pb. The screening influence of the different forms of the local field correction functions proposed by Hartree (H) and Taylor (T) on the afore said properties is studied, which replicates the changing effects of screening and found suitable for the present study.

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

NASA Astrophysics Data System (ADS)

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

2017-12-01

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

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

NASA Astrophysics Data System (ADS)

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

2015-12-01

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

Stable operating regime for traveling wave devices

DOEpatents

Carlsten, Bruce E.

2000-01-01

Autophase stability is provided for a traveling wave device (TWD) electron beam for amplifying an RF electromagnetic wave in walls defining a waveguide for said electromagnetic wave. An off-axis electron beam is generated at a selected energy and has an energy noise inherently arising from electron gun. The off-axis electron beam is introduced into the waveguide. The off-axis electron beam is introduced into the waveguide at a second radius. The waveguide structure is designed to obtain a selected detuning of the electron beam. The off-axis electron beam has a velocity and the second radius to place the electron beam at a selected distance from the walls defining the waveguide, wherein changes in a density of the electron beam due to the RF electromagnetic wave are independent of the energy of the electron beam to provide a concomitant stable operating regime relative to the energy noise.

Low-pressure hydrogen plasmas explored using a global model

NASA Astrophysics Data System (ADS)

Samuell, Cameron M.; Corr, Cormac S.

2016-02-01

Low-pressure hydrogen plasmas have found applications in a variety of technology areas including fusion, neutral beam injection and material processing applications. To better understand these discharges, a global model is developed to predict the behaviour of electrons, ground-state atomic and molecular hydrogen, three positive ion species (H+, \\text{H}2+ , and \\text{H}3+ ), a single negative ion species (H-), and fourteen vibrationally excited states of molecular hydrogen ({{\\text{H}}2}≤ft(\\upsilon =1\\right. -14)). The model is validated by comparison with experimental results from a planar inductively coupled GEC reference cell and subsequently applied to the MAGPIE linear helicon reactor. The MAGPIE reactor is investigated for a range of pressures from 1 to 100 mTorr and powers up to 5 kW. With increasing power between 50 W and 5 kW at 10 mTorr the density of all charged species increases as well as the dissociative fraction while the electron temperature remains almost constant at around 3 eV. For gas pressures from 1-100 mTorr at an input power of 1 kW, the electron density remains almost constant, the electron temperature and dissociative fraction decreases, while \\text{H}3+ density increases in density and also dominates amongst ion species. Across these power and pressure scans, electronegativity remains approximately constant at around 2.5%. The power and pressure determines the dominant ion species in the plasma with \\text{H}3+ observed to dominate at high pressures and low powers whereas H+ tends to be dominant at low pressures and high powers. A sensitivity analysis is used to demonstrate how experimental parameters (power, pressure, reactor wall material, geometry etc) influence individual species’ density as well as the electron temperature. Physical reactor changes including the length, radius and wall recombination coefficient are found to have the largest influence on outputs obtained from the model.

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

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

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

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

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

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

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

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

NASA Astrophysics Data System (ADS)

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

2001-04-01

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

A theory of local and global processes which affect solar wind electrons. 2: Experimental support

NASA Technical Reports Server (NTRS)

Scudder, J. D.; Olbert, S.

1979-01-01

The microscopic characteristics of the Coulomb cross section show that there are three natural subpopulations for plasma electrons: the subthermals with local kinetic energy E kT sub c; the transthermals with kT sub c E 7 kT sub c and the extrathermals E 7 kT sub c. Data from three experimental groups on three different spacecraft in the interplanetary medium over a radial range are presented to support the five interrelations projected between solar wind electron properties and changes in the interplanetary medium: (1) subthermals respond primarily to local changes (compression and rarefactions) in stream dynamics; (2) the extrathermal fraction of the ambient electron density should be anti-correlated with the asymptotic bulk speed; (3) the extrathermal "temperature" should be anti-correlated with the local wind speed at 1 AU; (4) the heat flux carried by electrons should be anti-correlated with the local bulk speed; and (5) the extrathermal differential 'temperature' should be nearly independent of radius within 1 AU.

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

NASA Astrophysics Data System (ADS)

Mezey, Paul G.

2017-11-01

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

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

NASA Astrophysics Data System (ADS)

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

2014-02-01

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

Monte-Carlo modelling of nano-material photocatalysis: bridging photocatalytic activity and microscopic charge kinetics.

PubMed

Liu, Baoshun

2016-04-28

In photocatalysis, it is known that light intensity, organic concentration, and temperature affect the photocatalytic activity by changing the microscopic kinetics of holes and electrons. However, how the microscopic kinetics of holes and electrons relates to the photocatalytic activity was not well known. In the present research, we developed a Monte-Carlo random walking model that involved all of the charge kinetics, including the photo-generation, the recombination, the transport, and the interfacial transfer of holes and electrons, to simulate the overall photocatalytic reaction, which we called a "computer experiment" of photocatalysis. By using this model, we simulated the effect of light intensity, temperature, and organic surface coverage on the photocatalytic activity and the density of the free electrons that accumulate in the simulated system. It was seen that the increase of light intensity increases the electron density and its mobility, which increases the probability for a hole/electron to find an electron/hole for recombination, and consequently led to an apparent kinetics that the quantum yield (QY) decreases with the increase of light intensity. It was also seen that the increase of organic surface coverage could increase the rate of hole interfacial transfer and result in the decrease of the probability for an electron to recombine with a hole. Moreover, the increase of organic coverage on the nano-material surface can also increase the accumulation of electrons, which enhances the mobility for electrons to undergo interfacial transfer, and finally leads to the increase of photocatalytic activity. The simulation showed that the temperature had a more complicated effect, as it can simultaneously change the activation of electrons, the interfacial transfer of holes, and the interfacial transfer of electrons. It was shown that the interfacial transfer of holes might play a main role at low temperature, with the temperature-dependence of QY conforming to the Arrhenius model. The activation of electrons from the traps to the conduction band might become important at high temperature, which accelerates the electron movement for recombination and leads to a temperature dependence of QY that deviates from the Arrhenius model.

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.

Examining the influence of grain size on radiation tolerance in the nanocrystalline regime

DOE PAGES

Barr, Christopher M.; Li, Nan; Boyce, Brad L.; ...

2018-05-01

Here, nanocrystalline materials have been proposed as superior radiation tolerant materials in comparison to coarse grain counterparts. However, there is still a limited understanding whether a particular nanocrystalline grain size is required to obtain significant improvements in key deleterious effects resulting from energetic irradiation. This work employs the use of in-situ heavy ion irradiation transmission electron microscopy experiments coupled with quantitative defect characterization and precession electron diffraction to explore the sensitivity of defect size and density within the nanocrystalline regime in platinum. Under the explored experimental conditions, no significant change in either the defect size or density between grain sizesmore » of 20 and 100 nm was observed. Furthermore, the in-situ transmission electron microscopy irradiations illustrate stable sessile defect clusters of 1–3 nm adjacent to most grain boundaries, which are traditionally treated as strong defect sinks. The stability of these sessile defects observed in-situ in small, 20–40 nm, grains is the proposed primary mechanism for a lack of defect density trends. Lastly, this scaling breakdown in radiation improvement with decreasing grain size has practical importance on nanoscale grain boundary engineering approaches for proposed radiation tolerant alloys.« less

Study on the effect of hydrogen addition on the variation of plasma parameters of argon-oxygen magnetron glow discharge for synthesis of TiO{sub 2} films

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

Saikia, Partha, E-mail: partha.008@gmail.com; Institute of Physics, Pontificia Universidad Católica de Chile, Av. Vicuña Mackenna 4860, Santiago; Saikia, Bipul Kumar

2016-04-15

We report the effect of hydrogen addition on plasma parameters of argon-oxygen magnetron glow discharge plasma in the synthesis of H-doped TiO{sub 2} films. The parameters of the hydrogen-added Ar/O{sub 2} plasma influence the properties and the structural phases of the deposited TiO{sub 2} film. Therefore, the variation of plasma parameters such as electron temperature (T{sub e}), electron density (n{sub e}), ion density (n{sub i}), degree of ionization of Ar and degree of dissociation of H{sub 2} as a function of hydrogen content in the discharge is studied. Langmuir probe and Optical emission spectroscopy are used to characterize the plasma.more » On the basis of the different reactions in the gas phase of the magnetron discharge, the variation of plasma parameters and sputtering rate are explained. It is observed that the electron and heavy ion density decline with gradual addition of hydrogen in the discharge. Hydrogen addition significantly changes the degree of ionization of Ar which influences the structural phases of the TiO{sub 2} film.« less

Doppler measurements of the ionosphere on the occasion of the Apollo-Soyuz test project. Part 1: Computer simulation of ionospheric-induced Doppler shifts

NASA Technical Reports Server (NTRS)

Grossi, M. D.; Gay, R. H.

1975-01-01

A computer simulation of the ionospheric experiment of the Apollo-Soyuz Test Project (ASTP) was performed. ASTP is the first example of USA/USSR cooperation in space and is scheduled for summer 1975. The experiment consists of performing dual-frequency Doppler measurements (at 162 and 324 MHz) between the Apollo Command Service Module (CSM) and the ASTP Docking Module (DM), both orbiting at 221-km height and at a relative distance of 300 km. The computer simulation showed that, with the Doppler measurement resolution of approximately 3 mHz provided by the instrumentation (in 10-sec integration time), ionospheric-induced Doppler shifts will be measurable accurately at all times, with some rare exceptions occurring when the radio path crosses regions of minimum ionospheric density. The computer simulation evaluated the ability of the experiment to measure changes of columnar electron content between CSM and DM (from which horizontal gradients of electron density at 221-km height can be obtained) and to measure variations in DM-to-ground columnar content (from which an averaged columnar content and the electron density at the DM can be deduced, under some simplifying assumptions).

Examining the influence of grain size on radiation tolerance in the nanocrystalline regime

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

Barr, Christopher M.; Li, Nan; Boyce, Brad L.

Here, nanocrystalline materials have been proposed as superior radiation tolerant materials in comparison to coarse grain counterparts. However, there is still a limited understanding whether a particular nanocrystalline grain size is required to obtain significant improvements in key deleterious effects resulting from energetic irradiation. This work employs the use of in-situ heavy ion irradiation transmission electron microscopy experiments coupled with quantitative defect characterization and precession electron diffraction to explore the sensitivity of defect size and density within the nanocrystalline regime in platinum. Under the explored experimental conditions, no significant change in either the defect size or density between grain sizesmore » of 20 and 100 nm was observed. Furthermore, the in-situ transmission electron microscopy irradiations illustrate stable sessile defect clusters of 1–3 nm adjacent to most grain boundaries, which are traditionally treated as strong defect sinks. The stability of these sessile defects observed in-situ in small, 20–40 nm, grains is the proposed primary mechanism for a lack of defect density trends. Lastly, this scaling breakdown in radiation improvement with decreasing grain size has practical importance on nanoscale grain boundary engineering approaches for proposed radiation tolerant alloys.« less

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

NASA Astrophysics Data System (ADS)

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

2018-04-01

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

Importance of strong-correlation on the lattice dynamics of light-actinides Th-Pa alloy

NASA Astrophysics Data System (ADS)

de La Peã+/-A Seaman, Omar; Heid, Rolf; Bohnen, Klaus-Peter

We have studied the structural, electronic, and lattice dynamics of the Th1-xPax actinide alloy. This system have been analyzed within the framework of density functional perturbation theory, using a mixed-basis pseudopotential method and the virtual crystal approximation (VCA) for modeling the alloy. In particular, the energetics is analyzed as the ground-state crystal structure is changed form fcc to bct, as well as the electronic density of states (DOS), and the phonon frequencies. Such properties have been calculated with and without strong correlations effects through the LDA+U formalism. Although the strong-correlation does not influence on a great manner the Th properties, such effects are more important as the content increases towards Pa, affecting even the definition of the ground-state crystal structure for Pa (experimentally determined as bct). The evolution of the density of states at the Fermi level (N (EF)) and the phonon frequencies as a function of Pa-content are presented and discussed in detail, aiming to understand their influence on the electron-phonon coupling for the Th-Pa alloy. This research was supported by Conacyt-México under project No. CB2013-221807-F.

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

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

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

2014-10-15

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

Electronically conducting metal oxide nanoparticles and films for optical sensing applications

DOEpatents

Ohodnicki, Jr., Paul R.; Wang, Congjun; Andio, Mark A

2014-09-16

The disclosure relates to a method of detecting a change in a chemical composition by contacting a conducting oxide material with a monitored stream, illuminating the conducting oxide material with incident light, collecting exiting light, monitoring an optical signal based on a comparison of the incident light and the exiting light, and detecting a shift in the optical signal. The conducting metal oxide has a carrier concentration of at least 10.sup.17/cm.sup.3, a bandgap of at least 2 eV, and an electronic conductivity of at least 10.sup.-1 S/cm, where parameters are specified at the gas stream temperature. The optical response of the conducting oxide materials is proposed to result from the high carrier concentration and electronic conductivity of the conducting metal oxide, and the resulting impact of changing gas atmospheres on that relatively high carrier concentration and electronic conductivity. These changes in effective carrier densities and electronic conductivity of conducting metal oxide films and nanoparticles are postulated to be responsible for the change in measured optical absorption associated with free carriers. Exemplary conducting metal oxides include but are not limited to Al-doped ZnO, Sn-doped In.sub.2O.sub.3, Nb-doped TiO.sub.2, and F-doped SnO.sub.2.

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

NASA Astrophysics Data System (ADS)

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

2017-11-01

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

Simulation of density fluctuations before the L-H transition for Hydrogen and Deuterium plasmas in the DIII-D tokamak using the BOUT++ code

NASA Astrophysics Data System (ADS)

Wang, Y. M.; Xu, X. Q.; Yan, Z.; Mckee, G. R.; Grierson, B. A.; Xia, T. Y.; Gao, X.

2018-02-01

A six-field two-fluid model has been used to simulate density fluctuations. The equilibrium is generated by experimental measurements for both Deuterium (D) and Hydrogen (H) plasmas at the lowest densities of DIII-D low to high confinement (L-H) transition experiments. In linear simulations, the unstable modes are found to be resistive ballooning modes with the most unstable mode number n  =  30 or k_θρ_i˜0.12 . The ion diamagnetic drift and E× B convection flow are balanced when the radial electric field (E r ) is calculated from the pressure profile without net flow. The curvature drift plays an important role in this stage. Two poloidally counter propagating modes are found in the nonlinear simulation of the D plasma at electron density n_e˜1.5×1019 m-3 near the separatrix while a single ion mode is found in the H plasma at the similar lower density, which are consistent with the experimental results measured by the beam emission spectroscopy (BES) diagnostic on the DIII-D tokamak. The frequency of the electron modes and the ion modes are about 40 kHz and 10 kHz respectively. The poloidal wave number k_θ is about 0.2 cm -1 (k_θρ_i˜0.05 ) for both ion and electron modes. The particle flux, ion and electron heat fluxes are  ˜3.5-6 times larger for the H plasma than the D plasma, which makes it harder to achieve H-mode for the same heating power. The change of the atomic mass number A from 2 to 1 using D plasma equilibrium make little difference on the flux. Increase the electric field will suppress the density fluctuation. The electric field scan and ion mass scan results show that the dual-mode results primarily from differences in the profiles rather than the ion mass.

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

NASA Astrophysics Data System (ADS)

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

2018-05-01

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

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.

Spin-density functional theory treatment of He+-He collisions

NASA Astrophysics Data System (ADS)

Baxter, Matthew; Kirchner, Tom; Engel, Eberhard

2016-09-01

The He+-He collision system presents an interesting challenge to theory. On one hand, a full treatment of the three-electron dynamics constitutes a massive computational problem that has not been attempted yet; on the other hand, simplified independent-particle-model based descriptions may only provide partial information on either the transitions of the initial target electrons or on the transitions of the projectile electron, depending on the choice of atomic model potentials. We address the He+-He system within the spin-density functional theory framework on the exchange-only level. The Krieger-Li-Iafrate (KLI) approximation is used to calculate the exchange potentials for the spin-up and spin-down electrons, which ensures the correct asymptotic behavior of the effective (Kohn-Sham) potential consisting of exchange, Hartree and nuclear Coulomb potentials. The orbitals are propagated with the two-center basis generator method. In each time step, simplified versions of them are fed into the KLI equations to calculate the Kohn-Sham potential, which, in turn, is used to generate the orbitals in the next time step. First results for the transitions of all electrons and the resulting charge-changing total cross sections will be presented at the conference. Work supported by NSERC, Canada.

Implications of electron heating and non-uniformities in a VHF-CCP for sterilization of medical instruments

NASA Astrophysics Data System (ADS)

Stapelmann, Katharina; Fiebrandt, Marcel; Styrnoll, Tim; Baldus, Sabrina; Bibinov, Nikita; Awakowicz, Peter

2015-06-01

A capacitively coupled plasma driven at a frequency of 81.36 MHz from the VHF-band is investigated by means of optical emission spectroscopy (OES) and multipole resonance probe (MRP). The discharge is operated with hydrogen, yielding an electropositive discharge, as well as oxygen, yielding an electronegative discharge, and mixtures of both. Pressure is varied from p=5 Pa to p=25 Pa. Homogeneity of the discharge is investigated by CCD camera recordings as well as spatially resolved multipole resonance probe measurements. The results indicate the presence of electromagnetic edge effects as well as standing wave effects. Furthermore, a largely homogeneous discharge can be achieved with hydrogen as process gas at a pressure of p=5 -10 Pa. With increasing pressure as well as with increasing oxygen content, the discharge appears less homogeneously. The transition from an electropositive to an electronegative discharge leads to a change in electron heating mechanisms, with pronounced local maxima of electron density at the sheath edges. A comparison of OES and MRP results reveal a significant difference in electron density, which can be explained by a non-Maxwellian distribution function of electrons.

Free-energy analysis of the electron-density fluctuation in the quantum-mechanical/molecular-mechanical simulation combined with the theory of energy representation.

PubMed

Matubayasi, Nobuyuki; Takahashi, Hideaki

2012-01-28

The relationship is investigated for QM/MM (quantum-mechanical/molecular-mechanical) systems between the fluctuations of the electronic state of the QM subsystem and of the solvation effect due to the QM-MM interaction. The free-energy change due to the electron-density fluctuation around its average is highlighted, and is evaluated through an approximate functional formulated in terms of distribution functions of the many-body coupling (pairwise non-additive) part of the QM-MM interaction energy. A set of QM/MM simulations are conducted in MM water solvent for QM water solute in ambient and supercritical conditions and for QM glycine solute in the neutral and zwitterionic forms. The variation of the electronic distortion energy of the QM solute in the course of QM/MM simulation is then shown to be compensated by the corresponding variation of the free energy of solvation. The solvation free energy conditioned by the electronic distortion energy is further analyzed with its components. It is found that the many-body contribution is essentially equal between the free energy and the average sum of solute-solvent interaction energy. © 2012 American Institute of Physics

Entangled quantum electronic wavefunctions of the Mn₄CaO₅ cluster in photosystem II.

PubMed

Kurashige, Yuki; Chan, Garnet Kin-Lic; Yanai, Takeshi

2013-08-01

It is a long-standing goal to understand the reaction mechanisms of catalytic metalloenzymes at an entangled many-electron level, but this is hampered by the exponential complexity of quantum mechanics. Here, by exploiting the special structure of physical quantum states and using the density matrix renormalization group, we compute near-exact many-electron wavefunctions of the Mn4CaO5 cluster of photosystem II, with more than 1 × 10(18) quantum degrees of freedom. This is the first treatment of photosystem II beyond the single-electron picture of density functional theory. Our calculations support recent modifications to the structure determined by X-ray crystallography. We further identify multiple low-lying energy surfaces associated with the structural distortion seen using X-ray crystallography, highlighting multistate reactivity in the chemistry of the cluster. Direct determination of Mn spin-projections from our wavefunctions suggests that current candidates that have been recently distinguished using parameterized spin models should be reassessed. Through entanglement maps, we reveal rich information contained in the wavefunctions on bonding changes in the cycle.

Heater-induced altitude descent of the EISCAT UHF ion line enhancements: Observations and modelling

NASA Astrophysics Data System (ADS)

Ashrafi, M.; Kosch, M. J.; Honary, F.

2006-01-01

On 12 November 2001, artificial optical annuli were produced using the EISCAT high-frequency (HF) ionospheric heating facility. This unusual phenomenon was induced using O-mode transmissions at 5.423 MHz with 550 MW effective isotropic radiated power and the pump beam dipped 9° south of the zenith. The pump frequency corresponds to the fourth electron gyroharmonic frequency at 215 km altitude. The EISCAT UHF radar observed a persistent pump-induced enhancement in the ion line backscatter power near the HF reflection altitude. The optical and radar signatures of HF pumping started at ˜230 km and descended to ˜220 km within ˜60 s. This effect has been modelled using the solution to differential equations describing pump-induced electron temperature and density perturbations. The decrease in altitude of the ion line by ˜10 km and changes in electron density have been modelled. The results show that a maximum electron temperature enhancement of up to ˜5700 K can be achieved on average, which is not sufficient to explain the observed optical emissions.

Probing the electronic and defect structure of perovskite superconductors

NASA Astrophysics Data System (ADS)

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

1988-02-01

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

Electronic structure and magnetic anisotropy of Sm2Fe17Nx

NASA Astrophysics Data System (ADS)

Akai, Hisazumi; Ogura, Masako

2014-03-01

Electronic structure and magnetic properties of Sm2Fe17Nx are studies on the basis of the first-principles electronic structure calculation in the framework of the density functional theory within the local density and coherent potential approximations. The magnetic anisotropy of the system as a function of nitrogen concentration x is discussed by taking account not only of the crystal field effects but also of the effects of the f-electron transfer from Sm to the neighboring sites. Also discussed is the magnetic transition temperature that is estimated by mapping the system into a Heisenberg model. The results show the crystalline magnetic anisotropy changes its direction from in-plane to uniaxial ones as x increases. It takes the maximum value near x ~ 2 . 8 and then decreases slightly towards x = 3 . The mechanism for these behaviors is discussed in the light of the results of detailed calculations on the bonding properties between Sm and its neighboring N. This work was partly supported by Elements Strategy Initiative Center for Magnetic Materials Project, the Ministry of Education, Culture, Sports, Science and Technology, Japan.

Dimensionality of nanoscale TiO 2 determines the mechanism of photoinduced electron injection from a CdSe nanoparticle

DOE PAGES

Tafen, De Nyago; Long, Run; Prezhdo, Oleg V.

2014-03-10

Assumptions about electron transfer (ET) mechanisms guide design of catalytic, photovoltaic, and electronic systems. We demonstrate that the mechanism of ET from a CdSe quantum dot (QD) into nanoscale TiO 2 depends on TiO 2 dimensionality. The injection into a TiO 2 QD is adiabatic due to strong donor–acceptor coupling, arising from unsaturated chemical bonds on the QD surface, and low density of acceptor states. In contrast, the injection into a TiO 2 nanobelt (NB) is nonadiabatic, because the state density is high, the donor–acceptor coupling is weak, and multiple phonons accommodate changes in the electronic energy. The CdSe adsorbantmore » breaks symmetry of delocalized TiO 2 NB states, relaxing coupling selection rules, and generating more ET channels. Both mechanisms can give efficient ultrafast injection. Furthermore, the dependence on system properties is very different for the two mechanisms, demonstrating that the fundamental principles leading to efficient charge separation depend strongly on the type of nanoscale material.« less

Dimensionality of nanoscale TiO 2 determines the mechanism of photoinduced electron injection from a CdSe nanoparticle

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

Tafen, De Nyago; Long, Run; Prezhdo, Oleg V.

Assumptions about electron transfer (ET) mechanisms guide design of catalytic, photovoltaic, and electronic systems. We demonstrate that the mechanism of ET from a CdSe quantum dot (QD) into nanoscale TiO 2 depends on TiO 2 dimensionality. The injection into a TiO 2 QD is adiabatic due to strong donor–acceptor coupling, arising from unsaturated chemical bonds on the QD surface, and low density of acceptor states. In contrast, the injection into a TiO 2 nanobelt (NB) is nonadiabatic, because the state density is high, the donor–acceptor coupling is weak, and multiple phonons accommodate changes in the electronic energy. The CdSe adsorbantmore » breaks symmetry of delocalized TiO 2 NB states, relaxing coupling selection rules, and generating more ET channels. Both mechanisms can give efficient ultrafast injection. Furthermore, the dependence on system properties is very different for the two mechanisms, demonstrating that the fundamental principles leading to efficient charge separation depend strongly on the type of nanoscale material.« less

Physical mechanism causing rapid changes in ultrarelativistic electron pitch angle distributions right after a shock arrival: Evaluation of an electron dropout event

NASA Astrophysics Data System (ADS)

Zhang, X.-J.; Li, W.; Thorne, R. M.; Angelopoulos, V.; Ma, Q.; Li, J.; Bortnik, J.; Nishimura, Y.; Chen, L.; Baker, D. N.; Reeves, G. D.; Spence, H. E.; Kletzing, C. A.; Kurth, W. S.; Hospodarsky, G. B.; Blake, J. B.; Fennell, J. F.

2016-09-01

Three mechanisms have been proposed to explain relativistic electron flux depletions (dropouts) in the Earth's outer radiation belt during storm times: adiabatic expansion of electron drift shells due to a decrease in magnetic field strength, magnetopause shadowing and subsequent outward radial diffusion, and precipitation into the atmosphere (driven by EMIC wave scattering). Which mechanism predominates in causing electron dropouts commonly observed in the outer radiation belt is still debatable. In the present study, we evaluate the physical mechanism that may be primarily responsible for causing the sudden change in relativistic electron pitch angle distributions during a dropout event observed by Van Allen Probes during the main phase of the 27 February 2014 storm. During this event, the phase space density of ultrarelativistic (>1 MeV) electrons was depleted by more than 1 order of magnitude over the entire radial extent of the outer radiation belt (3 < L* < 5) in less than 6 h after the passage of an interplanetary shock. We model the electron pitch angle distribution under a compressed magnetic field topology based on actual solar wind conditions. Although these ultrarelativistic electrons exhibit highly anisotropic (peaked in 90°), energy-dependent pitch angle distributions, which appear to be associated with the typical EMIC wave scattering, comparison of the modeled electron distribution to electron measurements indicates that drift shell splitting is responsible for this rapid change in electron pitch angle distributions. This further indicates that magnetopause loss is the predominant cause of the electron dropout right after the shock arrival.

Low energy electron beam processing of YBCO thin films

NASA Astrophysics Data System (ADS)

Chromik, Š.; Camerlingo, C.; Sojková, M.; Štrbík, V.; Talacko, M.; Malka, I.; Bar, I.; Bareli, G.; Jung, G.

2017-02-01

Effects of low energy 30 keV electron irradiation of superconducting YBa2Cu3O7-δ thin films have been investigated by means of transport and micro-Raman spectroscopy measurements. The critical temperature and the critical current of 200 nm thick films initially increase with increasing fluency of the electron irradiation, reach the maximum at fluency 3 - 4 × 1020 electrons/cm2, and then decrease with further fluency increase. In much thinner films (75 nm), the critical temperature increases while the critical current decreases after low energy electron irradiation with fluencies below 1020 electrons/cm2. The Raman investigations suggest that critical temperature increase in irradiated films is due to healing of broken Cusbnd O chains that results in increased carrier's concentration in superconducting CuO2 planes. Changes in the critical current are controlled by changes in the density of oxygen vacancies acting as effective pinning centers for flux vortices. The effects of low energy electron irradiation of YBCO turned out to result from a subtle balance of many processes involving oxygen removal, both by thermal activation and kick-off processes, and ordering of chains environment by incident electrons.

Fundamental gaps with approximate density functionals: The derivative discontinuity revealed from ensemble considerations

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

Kraisler, Eli; Kronik, Leeor

2014-05-14

The fundamental gap is a central quantity in the electronic structure of matter. Unfortunately, the fundamental gap is not generally equal to the Kohn-Sham gap of density functional theory (DFT), even in principle. The two gaps differ precisely by the derivative discontinuity, namely, an abrupt change in slope of the exchange-correlation energy as a function of electron number, expected across an integer-electron point. Popular approximate functionals are thought to be devoid of a derivative discontinuity, strongly compromising their performance for prediction of spectroscopic properties. Here we show that, in fact, all exchange-correlation functionals possess a derivative discontinuity, which arises naturallymore » from the application of ensemble considerations within DFT, without any empiricism. This derivative discontinuity can be expressed in closed form using only quantities obtained in the course of a standard DFT calculation of the neutral system. For small, finite systems, addition of this derivative discontinuity indeed results in a greatly improved prediction for the fundamental gap, even when based on the most simple approximate exchange-correlation density functional – the local density approximation (LDA). For solids, the same scheme is exact in principle, but when applied to LDA it results in a vanishing derivative discontinuity correction. This failure is shown to be directly related to the failure of LDA in predicting fundamental gaps from total energy differences in extended systems.« less

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

NASA Astrophysics Data System (ADS)

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

2016-05-01

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

Regional peculiarities in the inter-annual distribution of the red 630.0 nm line nightglow intensities over Abastumani

NASA Astrophysics Data System (ADS)

Toriashvili, L.; Didebulidze, G. G.; Todua, M.

2017-12-01

Peculiarities of the inter-annual distribution of atomic oxygen red OI 630.0 nm line nightglow intensity observed from Abastumani Astrophysical Observatory (41.75 N; 42.82 E) are considered, using the long-term dataset. This distribution demonstrates semi-annual and annual-like variations which occur during solar minimum, as well as maximum phases. The maximum values of the red line intensities are in Summer, however in June it is lower than in May and July, which may be due to regional effects. This phenomenon is considered as a the possible result of regional dynamical processes influencing the behavior of the ionosphere F2 layer which cause changes of electrons/ions densities in the 630.0 nm line luminous region (maximum luminous layer is at about 230-280 km). Using the red line intensities and ionosphere F2 layer electron density data of the IRI-12 model, the changes of meridional thermospheric wind velocities are estimated for this mid-latitude region. These meridional and vertical wind field changes causes of variations of the red line intensities in June can be caused by tidal wind and accompanied by atmospheric gravity waves activities.

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

NASA Astrophysics Data System (ADS)

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

2018-01-01

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

Radiation of X-Rays Using Uniaxially Polarized LiNbO3 Single Crystal

NASA Astrophysics Data System (ADS)

Fukao, Shinji; Nakanishi, Yoshikazu; Mizoguchi, Tadahiro; Ito, Yoshiaki; Nakamura, Toru; Yoshikado, Shinzo

2009-03-01

X-rays are radiated due to the bremsstrahlung caused by the collision of electrons with a metal target placed opposite the negative electric surface of a crystal by changing the temperature of a LiNbO3 single crystal uniaxially polarized in the c-axis direction. It is suggested that both electric field intensity and electron density determine the intensity of X-ray radiation. Electrons are supplied by the ionization of residual gas in space, field emission from a case inside which a crystal is located, considered to be due to the high electric-field intensity formed by the surface charges on the crystal, and an external electron source, such as a thermionic source. In a high vacuum, it was found that the electrons supplied by electric-field emission mainly contribute to the radiation of X-rays. It was found that the integrated intensity of X-rays can be maximized by supplying electrons both external and by electric-field emission. Furthermore, the integrated intensity of the X-rays is stable for many repeated temperature changes.

Correlation Among the Variant Group, Effective Grain Size, and Elastic Strain Energy During the Phase Transformation in 9Ni Steels

NASA Astrophysics Data System (ADS)

Terasaki, Hidenori; Moriguchi, Koji; Tomio, Yusaku; Yamagishi, Hideki; Morito, Shigekazu

2017-12-01

The effect of carbon content on the density of variant-pair boundaries was investigated in 9Ni steel using an electron backscatter diffraction patterns method. The changes in the density of variant-pair boundaries were correlated with the nondestructive measured values of shear modulus of the austenite phase at the phase transformation point. Furthermore, the effective grain size was correlated with the shear modulus and the density of variant-pair boundaries. These relations are discussed from the viewpoint of self-accommodation of elastic strain energy and the nucleation event in the bainite and martensitic transformations.

Evidence of a temperature transition for denuded zone formation in nanocrystalline Fe under He irradiation

DOE PAGES

El-Atwani, Osman; Nathaniel II, James E.; Leff, Asher C.; ...

2016-10-18

Nanocrystalline materials are radiation-tolerant materials’ candidates due to their high defect sink density. Here, nanocrystalline iron films were irradiated with 10 keV helium ions in situ in a transmission electron microscope at elevated temperatures. Grain-size-dependent bubble density changes and denuded zone occurrence were observed at 700 K, but not at 573 K. This transition, attributed to increased helium–vacancy migration at elevated temperatures, suggests that nanocrystalline microstructures are more resistant to swelling at 700 K due to decreased bubble density. Finally, denuded zone formation had no correlation with grain size and misorientation angle under the conditions studied.

Influence of the first wall material on the particle fuelling in ASDEX Upgrade

NASA Astrophysics Data System (ADS)

Lunt, T.; Reimold, F.; Wolfrum, E.; Carralero, D.; Feng, Y.; Schmid, K.; the ASDEX Upgrade Team

2017-05-01

In the period from 2002 to 2007 the material of the plasma facing components (PFCs) of ASDEX Upgrade (AUG) was changed from carbon (C) to tungsten (W). Comparing the measured density profiles of low-density L-mode discharges with little or no gas puff before and after this modification, a significantly higher pedestal-top density was found for W PFCs together with a steeper gradient and a lower pedestal temperature. This change can be explained by larger particle- and energy reflection coefficients for D on W compared to D on C, as shown by EMC3-EIRENE simulations of AUG discharges in similar conditions on a computational grid extending to the main chamber first wall. In the simulations, a change of the wall material at fixed separatrix density indeed shows that for W PFCs more neutrals cross the separatrix, resulting in a steeper density gradient. Analysis of the source resolved and poloidally resolved neutral flux densities across the separatrix show a dominant contribution of the divertor targets to the fuelling profile in the simulation of the low density case. Increasing the density decreases the electron temperature at the target and therefore the potential drop in the electrostatic sheath as well as the energy of the ions impinging on the surface. Neutrals with ∼eV energies, able to reach the separatrix, are then only produced via molecular dissociation processes in the plasma volume independently of the PFC material. Also the contribution of the main chamber PFCs to the fuelling is observed to increase at higher densities.

Changes in the lower ionosphere during the eclipse--a preliminary report of the Canadian Programme: (1) introduction.

PubMed

Belrose, J S; McNamara, A G; Hall, J E

1970-06-20

Ground-based radio investigations and four rocket launches were carried out in Canada to study the effect of the eclipse on the solar radiation and electron densities in the lower ionosphere (below about 150 km). The following four articles describe the experiment.

Study of photoirradiation for YBa 2Cu 3O 6+ x compounds and the electron structure by positron experiment

NASA Astrophysics Data System (ADS)

Guosheng, Cheng; Jiaxiang, Shang; Xigui, Li; xianqi, Dai; Xizhong, Wang; Jincang, Zhang

1997-08-01

We present positron lifetime data of YBa 2Cu 3O 6+ x (x=0.92, 0.43) compounds for different photo-irradiation time. It is given that change of the local electron density and vacancy concentration with photoirradiation time. It is found that there is transform at the electronic structure of CuO chains. We also have discussed the effect of photoirradiations time on the electronic structure of YBa 2Cu 3O 6+ x systems and their charge reservoir layer and CuO 2 plane conduction.layer. The positron experimental results support the model of photoinduced oxygen-diffusion mechanism.

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

NASA Astrophysics Data System (ADS)

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

2018-06-01

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

Free-free absorption coefficients and Gaunt factors for dense hydrogen-like stellar plasma

NASA Astrophysics Data System (ADS)

Srećković, V. A.; Sakan, N.; Šulić, D.; Jevremović, D.; Ignjatović, Lj M.; Dimitrijević, M. S.

2018-03-01

In this work, we present a study dedicated to determination of the inverse bremsstrahlung absorption coefficients and the corresponding Gaunt factor of dense hydrogen-like stellar-atmosphere plasmas where electron density and temperature change in a wide range. A method suitable for this wide range is suggested and applied to the inner layers of the solar atmosphere, as well as the plasmas of partially ionized layers of some other stellar atmospheres (for example, some DA and DB white dwarfs) where the electron densities vary from 1014 cm-3 to 1020 cm-3 and temperatures from 6000 K to 300 000 K in the wavelength region of 10 nm ≤ λ ≤ 3000 nm. The results of the calculations are illustrated by the corresponding figures and tables.

An important rule for realizing metal → half-metal → semiconductor transition in single-molecule junctions

NASA Astrophysics Data System (ADS)

Zeng, Jing; Chen, Ke-Qiu; Long, Mengqiu

2017-06-01

Recently, Zhong et al (2015 Nano Lett. 15 8091) found that two additional hydrogen atoms can be adsorbed to the opposite aza-bridging nitrogen atoms of the manganese phthalocyanine (MnPc) macrocycle when exposed to H2. Thus the symmetry of the MnPc molecule is changed from 4-fold to 2-fold. Motivated by this recent experiment, we theoretically investigate a MnPc-based single-molecule junction in this work and propose a simple and reliable way to realize the transition of its electronic properties. On the basis of spin-polarized density-functional theory calculations combined with the Keldysh nonequilibrium Green’s technique, we find that the gradual hydrogenation in MnPc molecules gives rise to the changes of the hardness of the electron density and spin-selective orbital decoupling, which eventually leads to the realization of the first ever metal  →  half-metal  →  semiconductor transition behavior in single-molecule junctions. Analysis of molecular projected self-consistent Hamiltonian, Mulliken population, and local density of states also reveals an important rule for realizing this transition behavior. Our research confirms that the hydrogenation of MnPc molecules can realize various molecular functionalities in unitary material background.

Changes of the Ionosphere Caused By the Interaction Between the Quasi-Two-Day Wave and Tides

NASA Astrophysics Data System (ADS)

Yue, J.; Wang, W.; Chang, L. C.

2014-12-01

Traveling planetary waves, such as the quasi-two-day wave (QTDW), are one essential element of the mesosphere and lower thermosphere dynamics. These planetary waves have been observed to cause strong ionospheric day-to-day variations. We have understood that the QTDW can impact the thermosphere and ionosphere either by directly penetrating into the lower thermosphere and modulating E-region dynamo in a period of about 2-days, or by enhancing mixing and decreasing thermosphere O/N2 and in ionospheric electron density. In this work, we introduce the third mechanism of how the QTDW impacts the ionosphere, the QTDW-tidal interactions occurring in the mesosphere and lower thermosphere (MLT). We employ the NCAR TIME-GCM to simulate the interaction between the QTDW and tides, and the impact of this interaction on the ionospheric E-region dynamo, equatorial fountain effect, and F-region plasma density. We find that the tidal amplitudes and phases are dramatically altered during strong QTDW events during post-solstice. In particular, the amplitudes of the migrating tides can decrease as much as 20-30%. The changed tides result in different dynamo electric field, vertical ion drift, and thus different diurnal and semidiurnal cycles in F-region electron density.

Studies on the high electronic energy deposition in polyaniline thin films

NASA Astrophysics Data System (ADS)

Deshpande, N. G.; Gudage, Y. G.; Vyas, J. C.; Singh, F.; Sharma, Ramphal

2008-05-01

We report here the physico-chemical changes brought about by high electronic energy deposition of gold ions in HCl doped polyaniline (PANI) thin films. PANI thin films were synthesized by in situ polymerization technique. The as-synthesized PANI thin films of thickness 160 nm were irradiated using Au7+ ion of 100 MeV energy at different fluences, namely, 5 × 1011 ions/cm2 and 5 × 1012 ions/cm2, respectively. A significant change was seen after irradiation in electrical and photo conductivity, which may be related to increased carrier concentration, and structural modifications in the polymer film. In addition, the high electronic energy deposition showed other effects like cross-linking of polymer chains, bond breaking and creation of defect sites. AFM observations revealed mountainous type features in all (before and after irradiation) PANI samples. The average size (diameter) and density of such mountainous clusters were found to be related with the ion fluence. The AFM profiles also showed change in the surface roughness of the films with respect to irradiation, which is one of the peculiarity of the high electronic energy deposition technique.

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

NASA Astrophysics Data System (ADS)

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

2016-12-01

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

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

NASA Astrophysics Data System (ADS)

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

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

A simple method for the generation of organ and vessel contours from roentgenographic or fluoroscopic images

NASA Technical Reports Server (NTRS)

Newell, J. D.; Keller, R. A.; Baily, N. A.

1974-01-01

A simple method for outlining or contouring any area defined by a change in film density or fluoroscopic screen intensity is described. The entire process, except for the positioning of an electronic window, is accomplished using a small computer having appropriate softwave. The electronic window is operator positioned over the area to be processed. The only requirement is that the window be large enough to encompass the total area to be considered.

7TH International Symposium: Nanostructure: Physics and Technology

DTIC Science & Technology

1999-01-01

within the density functional theory [8]. The Hamiltonian (fit and/H 4 for spin 4" and spin 4. electrons, respectively) is given by: fi) - i2--V[ + E,(r...population of higher energy levels by electrons with spin -1/2. This results in increased polarization of luminescence which may exceed 50% (see curve 1 in...that higher energy lines quench at high field. In addition a change in the linewidth of the emission is found for high electric fields. Introduction

Additional extensions to the NASCAP computer code, volume 3

NASA Technical Reports Server (NTRS)

Mandell, M. J.; Cooke, D. L.

1981-01-01

The ION computer code is designed to calculate charge exchange ion densities, electric potentials, plasma temperatures, and current densities external to a neutralized ion engine in R-Z geometry. The present version assumes the beam ion current and density to be known and specified, and the neutralizing electrons to originate from a hot-wire ring surrounding the beam orifice. The plasma is treated as being resistive, with an electron relaxation time comparable to the plasma frequency. Together with the thermal and electrical boundary conditions described below and other straightforward engine parameters, these assumptions suffice to determine the required quantities. The ION code, written in ASCII FORTRAN for UNIVAC 1100 series computers, is designed to be run interactively, although it can also be run in batch mode. The input is free-format, and the output is mainly graphical, using the machine-independent graphics developed for the NASCAP code. The executive routine calls the code's major subroutines in user-specified order, and the code allows great latitude for restart and parameter change.

Equilibrium theory of cylindrical discharges with special application to helicons

NASA Astrophysics Data System (ADS)

Curreli, Davide; Chen, Francis F.

2011-11-01

Radiofrequency discharges used in industry often have centrally peaked plasma density profiles n(r) although ionization is localized at the edge, even in the presence of a dc magnetic field. This can be explained with a simple cylindrical model in one dimension as long as the short-circuit effect at the endplates causes a Maxwellian electron distribution. Surprisingly, a universal profile can be obtained, which is self-similar for all discharges with uniform electron temperature Te and neutral density nn. When all collisions and ionizations are radially accounted for, the ion drift velocity toward the wall reaches the Bohm velocity at a radius which can be identified with the sheath edge, thus obviating a pre-sheath calculation. For non-uniform Te and nn, the profiles change slightly but are always peaked on axis. For helicon discharges, iteration with the HELIC code for antenna-wave coupling yields profiles consistent with both energy deposition and diffusion profiles. Calculated density is in absolute-value agreement with experiment.

Characterization of background carriers in InAs/GaSb quantum well

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

Li, Junbin; Wu, Xiaoguang; Wang, Guowei

2016-03-07

The origin of the background carriers in an undoped InAs/GaSb quantum well (QW) at temperatures between 40 K and 300 K has been investigated using conventional Hall measurements. It is found that the Hall coefficient changes its sign at around 200 K, indicating that both electrons and holes exist in the quantum well. The two-carrier Hall model is thus adopted to analyze the Hall data, which enables the temperature dependence of the carrier density to be obtained. It is found that considerable numbers of holes exist under low temperature conditions (<40 K) in the InAs/GaSb QW, and the hole density is one to twomore » orders higher than that of the electrons within the experimental temperature range. The origin of these low temperature holes and the temperature-dependent behavior of the carrier density over the entire experimental temperature range are then discussed.« less

Characterization of argon dielectric barrier discharges applied to ethyl lactate plasma polymerization

NASA Astrophysics Data System (ADS)

Laurent, Morgane; Desjardins, Edouard; Meichelboeck, Maximilian; Naudé, Nicolas; Stafford, Luc; Gherardi, Nicolas; Laroche, Gaétan

2017-11-01

The influence of the input voltage frequency (35 and 150 kHz), interelectrode gap (1 and 2 mm) and precursor concentration (250, 350, and 450 ppm) on the electron temperature (T e), number density of metastable Ar atoms (n(Ar m )), and discharge current density (proportional to the electron density ne) is studied in an argon-ethyl lactate dielectric barrier discharge (DBD). An argon-ammonia Penning mixture is also considered as reference. These results are correlated to the chemistry (XPS, IR) and topography (AFM) of the ethyl-lactate-based plasma polymer coatings. Low T e values from 0.3 to 0.5 eV were obtained for all discharges. This observation, in addition to resemblances with the Ar-NH3 mixture, suggested that the ionization kinetics of ethyl lactate-based discharges is driven by Penning reactions. Among the investigated parameters, the dissipated power obtained through changes of the excitation frequency had the largest impact on both the coatings properties and the discharge behavior.

Carrier Density Modulation in Ge Heterostructure by Ferroelectric Switching

DOE PAGES

Ponath, Patrick; Fredrickson, Kurt; Posadas, Agham B.; ...

2015-01-14

The development of nonvolatile logic through direct coupling of spontaneous ferroelectric polarization with semiconductor charge carriers is nontrivial, with many issues, including epitaxial ferroelectric growth, demonstration of ferroelectric switching, and measurable semiconductor modulation. Here we report a true ferroelectric field effect carrier density modulation in an underlying Ge(001) substrate by switching of the ferroelectric polarization in the epitaxial c-axis-oriented BaTiO3 (BTO) grown by molecular beam epitaxy (MBE) on Ge. Using density functional theory, we demonstrate that switching of BTO polarization results in a large electric potential change in Ge. Aberration-corrected electron microscopy confirms the interface sharpness, and BTO tetragonality. Electron-energy-lossmore » spectroscopy (EELS) indicates the absence of any low permittivity interlayer at the interface with Ge. Using piezoelectric force microscopy (PFM), we confirm the presence of fully switchable, stable ferroelectric polarization in BTO that appears to be single domain. Using microwave impedance microscopy (MIM), we clearly demonstrate a ferroelectric field effect.« less

Structural and electronic transformation in low-angle twisted bilayer graphene

NASA Astrophysics Data System (ADS)

Gargiulo, Fernando; Yazyev, Oleg V.

2018-01-01

Experiments on bilayer graphene unveiled a fascinating realization of stacking disorder where triangular domains with well-defined Bernal stacking are delimited by a hexagonal network of strain solitons. Here we show by means of numerical simulations that this is a consequence of a structural transformation of the moiré pattern inherent to twisted bilayer graphene taking place at twist angles θ below a crossover angle θ\\star=1.2\\circ . The transformation is governed by the interplay between the interlayer van der Waals interaction and the in-plane strain field, and is revealed by a change in the functional form of the twist energy density. This transformation unveils an electronic regime characteristic of vanishing twist angles in which the charge density converges, though not uniformly, to that of ideal bilayer graphene with Bernal stacking. On the other hand, the stacking domain boundaries form a distinct charge density pattern that provides the STM signature of the hexagonal solitonic network.

Automated Processing of ISIS Topside Ionograms into Electron Density Profiles

NASA Technical Reports Server (NTRS)

Reinisch, bodo W.; Huang, Xueqin; Bilitza, Dieter; Hills, H. Kent

2004-01-01

Modeling of the topside ionosphere has for the most part relied on just a few years of data from topside sounder satellites. The widely used Bent et al. (1972) model, for example, is based on only 50,000 Alouette 1 profiles. The International Reference Ionosphere (IRI) (Bilitza, 1990, 2001) uses an analytical description of the graphs and tables provided by Bent et al. (1972). The Alouette 1, 2 and ISIS 1, 2 topside sounder satellites of the sixties and seventies were ahead of their times in terms of the sheer volume of data obtained and in terms of the computer and software requirements for data analysis. As a result, only a small percentage of the collected topside ionograms was converted into electron density profiles. Recently, a NASA-funded data restoration project has undertaken and is continuing the process of digitizing the Alouette/ISIS ionograms from the analog 7-track tapes. Our project involves the automated processing of these digital ionograms into electron density profiles. The project accomplished a set of important goals that will have a major impact on understanding and modeling of the topside ionosphere: (1) The TOPside Ionogram Scaling and True height inversion (TOPIST) software was developed for the automated scaling and inversion of topside ionograms. (2) The TOPIST software was applied to the over 300,000 ISIS-2 topside ionograms that had been digitized in the fkamework of a separate AISRP project (PI: R.F. Benson). (3) The new TOPIST-produced database of global electron density profiles for the topside ionosphere were made publicly available through NASA s National Space Science Data Center (NSSDC) ftp archive at . (4) Earlier Alouette 1,2 and ISIS 1, 2 data sets of electron density profiles from manual scaling of selected sets of ionograms were converted fiom a highly-compressed binary format into a user-friendly ASCII format and made publicly available through nssdcftp.gsfc.nasa.gov. The new database for the topside ionosphere established as a result of this project, has stimulated a multitude of new studies directed towards a better description and prediction of the topside ionosphere. Marinov et al. (2004) developed a new model for the upper ion transition height (Oxygen to Hydrogen and Helium) and Bilitza (2004) deduced a correction term for the I N topside electron density model. Kutiev et al. (2005) used this data to develop a new model for the topside ionosphere scale height (TISH) as a function of month, local time, latitude, longitude and solar flux F10.7. Comparisons by Belehaki et al. (2005) show that TISH is in general agreement with scale heights deduced from ground ionosondes but the model predicts post-midnight and afternoon maxima whereas the ionosonde data show a noon maximum. Webb and Benson (2005) reported on their effort to deduce changes in the plasma temperature and ion composition from changes in the topside electron density profile as recorded by topside sounders. Limitations and possible improvements of the IRI topside model were discussed by Coisson et al. (2005) including also the possible use of the NeQuick model, Our project progressed in close collaboration and coordination with the GSFC team involved in the ISIS digitization effort. The digitization project was highly successful producing a large amount of digital topside ionograms. Several no-cost extensions of the TOPIST project were necessary to keep up with the pace and volume of the digitization effort.

Streamer properties and associated x-rays in perturbed air

NASA Astrophysics Data System (ADS)

Köhn, C.; Chanrion, O.; Babich, L. P.; Neubert, T.

2018-01-01

Streamers are ionization waves in electric discharges. One of the key ingredients of streamer propagation is an ambient gas that serves as a source of free electrons. Here, we explore the dependence of streamer dynamics on different spatial distributions of ambient air molecules. We vary the spatial profile of air parallel and perpendicular to the ambient electric field. We consider local sinusoidal perturbations of 5%-100%, as induced from discharge shock waves. We use a cylindrically symmetric particle-in-cell code to simulate the evolution of bidirectional streamers and compare the electron density, electric field, streamer velocity and electron energy of streamers in uniform air and in perturbed air. In all considered cases, the motion is driven along in decreasing air density and damped along increasing air density. Perturbations of at most 5%-10% change the velocity differences by up to approximately 40%. Perturbations perpendicular to the electric field additionally squeeze or branch streamers. Air variations can thus partly explain the difference of velocities and morphologies of streamer discharges. In cases with large perturbations, electrons gain energies of up to 30 keV compared to 100 eV in uniformly distributed air. For such perturbations parallel to the ambient electric field, we see the spontaneous initiation of a negative streamer; for perpendicular perturbations, x-rays with energies of up to 20 keV are emitted within 0.17 ns.

Integrating AlGaN/GaN high electron mobility transistor with Si: A comparative study of integration schemes

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

Mohan, Nagaboopathy; Raghavan, Srinivasan; Centre for Nano Science and Engineering, Indian Institute of Science, Bangalore 560012

2015-10-07

AlGaN/GaN high electron mobility transistor stacks deposited on a single growth platform are used to compare the most common transition, AlN to GaN, schemes used for integrating GaN with Si. The efficiency of these transitions based on linearly graded, step graded, interlayer, and superlattice schemes on dislocation density reduction, stress management, surface roughness, and eventually mobility of the 2D-gas are evaluated. In a 500 nm GaN probe layer deposited, all of these transitions result in total transmission electron microscopy measured dislocations densities of 1 to 3 × 10{sup 9}/cm{sup 2} and <1 nm surface roughness. The 2-D electron gas channels formed atmore » an AlGaN-1 nm AlN/GaN interface deposited on this GaN probe layer all have mobilities of 1600–1900 cm{sup 2}/V s at a carrier concentration of 0.7–0.9 × 10{sup 13}/cm{sup 2}. Compressive stress and changes in composition in GaN rich regions of the AlN-GaN transition are the most effective at reducing dislocation density. Amongst all the transitions studied the step graded transition is the one that helps to implement this feature of GaN integration in the simplest and most consistent manner.« less

Influence of excitation frequency on the metastable atoms and electron energy distribution function in a capacitively coupled argon discharge

NASA Astrophysics Data System (ADS)

Sharma, S.; Sirse, N.; Turner, M. M.; Ellingboe, A. R.

2018-06-01

One-dimensional particle-in-cell simulation is used to simulate the capacitively coupled argon plasma for a range of excitation frequency from 13.56 MHz to 100 MHz. The argon chemistry set can, selectively, include two metastable levels enabling multi-step ionization and metastable pooling. The results show that the plasma density decreases when metastable atoms are included with higher discrepancy at a higher excitation frequency. The contribution of multistep ionization to the overall density increases with the excitation frequency. The electron temperature increases with the inclusion of metastable atoms and decreases with the excitation frequency. At a lower excitation frequency, the density of Ar** (3p5 4p, 13.1 eV) is higher than that of Ar* (3p5 4s, 11.6 eV), whereas at higher excitation frequencies, the Ar* (3p5 4s, 11.6 eV) is the dominant metastable atom. The metastable and electron temperature profile evolve from a parabolic profile at a lower excitation frequency to a saddle type profile at a higher excitation frequency. With metastable, the electron energy distribution function (EEDF) changes its shape from Druyvesteyn type, at a low excitation frequency, to bi-Maxwellian, at a high frequency plasma excitation; however, a three-temperature EEDF is observed without metastable atoms.

Change In The Electronic Structure And Optical Absorption Of Cuprate Delafossites Via B-site Alloying

NASA Astrophysics Data System (ADS)

Beesley, Ramon; Panapitiya, Gihan; Lewis, James; Lewis Group Team

Delafossite oxides are a family of materials with the form ABO2 , where the A-site is a monovalent cation (Cu , Ag , Au) and the B-site is a trivalent cation (Ga , Al , In). Delafossites typically have a wide optical band gap, this band gap may be tuned by adding a second B-site element forming an AB(1- x) 1B(x)2O2 alloy. We investigate changes in the electronic structure of CuAlO2 , CuGaO2 , and CuInO2 when alloyed with CuFeO2 . Using the FIREBALL program to optimize the atomic structure, calculate the total and partial density of states, calculate the valence band edge for each alloy level, and investigate the clustering factor of the second B-site atom, it is found that alloying with Fe creates midgap states caused by Fe - O interactions. From the partial density of state, each type of atoms contribution to the change in the valence band edge can be seen. Observed changes to the materials include increased optical absorption in the visible range, and symmetry breaking because of the deformation in the crystal structure. The CuFeO2 alloying percentages range from 0-5%. We are synthesizing these alloys to experimentally verify the changes in the optical absorption spectra.

Degradation of 2DEG transport properties in GaN-capped AlGaN/GaN heterostructures at 600 °C in oxidizing and inert environments

NASA Astrophysics Data System (ADS)

Hou, Minmin; Jain, Sambhav R.; So, Hongyun; Heuser, Thomas A.; Xu, Xiaoqing; Suria, Ateeq J.; Senesky, Debbie G.

2017-11-01

In this paper, the electron mobility and sheet density of the two-dimensional electron gas (2DEG) in both air and argon environments at 600 °C were measured intermittently over a 5 h duration using unpassivated and Al2O3-passivated AlGaN/GaN (with 3 nm GaN cap) van der Pauw test structures. The unpassivated AlGaN/GaN heterostructures annealed in air showed the smallest decrease (˜8%) in 2DEG electron mobility while Al2O3-passivated samples annealed in argon displayed the largest drop (˜70%) based on the Hall measurements. Photoluminescence and atomic force microscopy showed that minimal strain relaxation and surface roughness changes have occurred in the unpassivated samples annealed in air, while those with Al2O3 passivation annealed in argon showed significant microstructural degradations. This suggests that cracks developed in the samples annealed in air were healed by oxidation reactions. To further confirm this, Auger electron spectroscopy was conducted on the unpassivated samples after the anneal in air and results showed that extra surface oxides have been generated, which could act as a dislocation pinning layer to suppress the strain relaxation in AlGaN. On the other hand, similar 2DEG sheet densities were observed in passivated and unpassivated AlGaN/GaN samples at the end of the 5-h anneal in air or argon due to the combined impact of strain relaxation and changes in the ionized electronic states. The results support the use of unpassivated GaN-capped AlGaN/GaN heterostructures as the material platform for high-temperature electronics and sensors used in oxidizing environmental conditions.

From hopping to ballistic transport in graphene-based electronic devices

NASA Astrophysics Data System (ADS)

Taychatanapat, Thiti

This thesis describes electronic transport experiments in graphene from the hopping to the ballistic regime. The first experiment studies dual-gated bilayer graphene devices. By applying an electric field with these dual gates, we can open a band gap in bilayer graphene and observe an increase in resistance of over six orders of magnitude as well as a strongly non-linear behavior in the transport characteristics. A temperature-dependence study of resistance at large electric field at the charge neutrality point shows the change in the transport mechanism from a hopping dominated regime at low temperature to a diffusive regime at high temperature. The second experiment examines electronic properties of Bernal-stacked trilayer graphene. Due to the low mobility of trilayer graphene on SiO 2substrates, we employ hexagonal boron nitride as a local substrate to improve its mobility. This led us to observe a quantum Hall effect with multiple Landau level crossings, proving the coexistence of massless and massive Dirac fermions in Bernal-stacked trilayer graphene. From the position of these crossing points in magnetic field and electron density, we can deduce the band parameters used to model its band structure. At high magnetic field, we observe broken symmetry states via Landau level splittings as well as crossings among these broken-symmetry states. In the third experiment, we investigate transverse magnetic focusing (TMF) in mono-, bi-, and tri-layer graphene. The ability to tune density allows us to electronically modify focal points and investigate TMF continuously from hole to electron regimes. This also allows us to observe the change in band structure of trilayer graphene as a function of applied electric field. Finally, we also observe TMF at room temperature in monolayer graphene which unambiguously proves the existence of ballistic transport at room temperature.

Nanometer-scale characterization of laser-driven plasmas, compression, shocks and phase transitions, by coherent small angle x-ray scattering

NASA Astrophysics Data System (ADS)

Kluge, Thomas

2015-11-01

Combining ultra-intense short-pulse and high-energy long-pulse lasers, with brilliant coherent hard X-ray FELs, such as the Helmholtz International Beamline for Extreme Fields (HIBEF) under construction at the HED Instrument of European XFEL, or MEC at LCLS, holds the promise to revolutionize our understanding of many High Energy Density Physics phenomena. Examples include the relativistic electron generation, transport, and bulk plasma response, and ionization dynamics and heating in relativistic laser-matter interactions, or the dynamics of laser-driven shocks, quasi-isentropic compression, and the kinetics of phase transitions at high pressure. A particularly promising new technique is the use of coherent X-ray diffraction to characterize electron density correlations, and by resonant scattering to characterize the distribution of specific charge-state ions, either on the ultrafast time scale of the laser interaction, or associated with hydrodynamic motion. As well one can image slight density changes arising from phase transitions inside of shock-compressed high pressure matter. The feasibility of coherent diffraction techniques in laser-driven matter will be discussed. including recent results from demonstration experiments at MEC. Among other things, very sharp density changes from laser-driven compression are observed, having an effective step width of 10 nm or smaller. This compares to a resolution of several hundred nm achievedpreviously with phase contrast imaging. and on behalf of HIBEF User Consortium, for the Helmholtz International Beamline for Extreme Fields at the European XFEL.

Polarization-dependent plasmonic photocurrents in two-dimensional electron systems

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

Popov, V. V., E-mail: popov-slava@yahoo.co.uk; Saratov State University, Saratov 410012; Saratov Scientific Center of the Russian Academy of Sciences, Saratov 410028

2016-06-27

Plasmonic polarization dependent photocurrents in a homogeneous two-dimensional electron system are studied. Those effects are completely different from the photon drag and electronic photogalvanic effects as well as from the plasmonic ratchet effect in a density modulated two-dimensional electron system. Linear and helicity-dependent contributions to the photocurrent are found. The linear contribution can be interpreted as caused by the longitudinal and transverse plasmon drag effect. The helicity-dependent contribution originates from the non-linear electron convection and changes its sign with reversing the plasmonic field helicity. It is shown that the helicity-dependent component of the photocurrent can exceed the linear one bymore » several orders of magnitude in high-mobility two-dimensional electron systems. The results open possibilities for all-electronic detection of the radiation polarization states by exciting the plasmonic photocurrents in two-dimensional electron systems.« less

Role of nonthermal electron on the dynamics of relativistic electromagnetic soliton in the interaction of laser-plasma

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

Rostampooran, Shabnam; Dorranian, Davoud, E-mail: doran@srbiau.ac.ir

A system of nonlinear one-dimensional equations of the electron hydrodynamics with Maxwell's equations was developed to describe electromagnetic (EM) solitons in plasma with nonthermal electrons. Equation of vector potential was derived in relativistic regime by implementing the multiple scales technique, and their solitonic answers were introduced. The allowed regions for bright and dark electromagnetic solitons were discussed in detail. Roles of number density of nonthermal electrons, temperature of electrons, and frequency of fast participate of vector potential on the Sagdeev potential and properties of EM soliton were investigated. Results show that with increasing the number of nonthermal electrons, the amplitudemore » of vector potential of bright solitons increases. By increasing the number of nonthermal electrons, dark EM solitons may be changed to bright solitons. Increasing the energy of nonthermal electrons leads to generation of high amplitude solitons.« less

Charge-transfer excited state in pyrene-1-carboxylic acids adsorbed on titanium dioxide nanoparticles

NASA Astrophysics Data System (ADS)

Krawczyk, S.; Nawrocka, A.; Zdyb, A.

2018-06-01

The electronic structure of excited photosensitizer adsorbed at the surface of a solid is the key factor in the electron transfer processes that underlie the efficiency of dye-sensitized solar cells and photocatalysts. In this work, Stark effect (electroabsorption) spectroscopy has been used to measure the polarizability and dipole moment changes in electronic transitions of pyrene-1-carboxylic (PCA), -acetic (PAA) and -butyric (PBA) acids in ethanol, both free and adsorbed on colloidal TiO2, in glassy ethanol at low temperature. The lack of appreciable increase of dipole moment in the excited state of free and adsorbed PAA and PBA points that two or more single bonds completely prevent the expansion of π-electrons from the aromatic ring towards the carboxylic group, thus excluding the possibility of direct electron injection into TiO2. In free PCA, the pyrene's forbidden S0 → S1 transition has increased intensity, exhibits a long progression in 1400 cm-1 Ag mode and is associated with |Δμ| of 2 D. Adsorption of PCA on TiO2 causes a broadening and red shift of the S0 → S1 absorption band and an increase in dipole moment change on electronic excitation to |Δμ| = 6.5 D. This value increased further to about 15 D when the content of acetic acid in the colloid was changed from 0.2% to 2%, and this effect is ascribed to the surface electric field. The large increase of |Δμ| points that the electric field effect can not only change the energetics of electron transfer from the excited sensitizer into the solid, but can also shift the molecular electronic density, thus directly influencing the electronic coupling factor relevant for electron transfer at the molecule-solid interface.

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.

Understanding How Acoustic Vibrations Modulate the Optical Response of Plasmonic Metal Nanoparticles

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

Ahmed, Aftab; Pelton, Matthew; Guest, Jeffrey R.

Measurements of acoustic vibrations in nanoparticles provide a unique opportunity to study mechanical phenomena at nanometer length scales and picosecond time scales. Vibrations in noble-metal nanoparticles have attracted particular attention, because they couple to plasmon resonances in the nanoparticles, leading to strong modulation of optical absorption and scattering. There are three mechanisms that transduce the mechanical oscillations into changes in the plasmon resonance: (1) changes in polarizability due to changes in the nanoparticle geometry; (2) changes in electron density due to changes in the nanoparticle volume and (3) changes in the interband transition energies due to compression/expansion of the nanoparticlemore » (deformation potential). These mechanisms have been studied in the past to explain the origin of the experimental signals; however, a thorough quantitative connection between the coupling of phonon and plasmon modes and separate contribution of each coupling mechanism has not yet been made. Here, we present a numerical method to quantitatively determine the coupling between vibrational and plasmon modes in noble-metal nanoparticles of arbitrary geometries, and apply it to spheres, shells, rods, and cubes in the context of time resolved measurements. We separately determine the parts of the optical response that are due to shape changes, changes in electron density, and changes in deformation potential (DP). We further show that coupling is in general strongest when the regions of largest electric field (plasmon mode) and largest displacement (phonon mode) overlap. Lastly, these results clarify reported experimental results, and should help guide future experiments and potential applications.« less

Understanding How Acoustic Vibrations Modulate the Optical Response of Plasmonic Metal Nanoparticles

DOE PAGES

Ahmed, Aftab; Pelton, Matthew; Guest, Jeffrey R.

2017-08-17

Measurements of acoustic vibrations in nanoparticles provide a unique opportunity to study mechanical phenomena at nanometer length scales and picosecond time scales. Vibrations in noble-metal nanoparticles have attracted particular attention, because they couple to plasmon resonances in the nanoparticles, leading to strong modulation of optical absorption and scattering. There are three mechanisms that transduce the mechanical oscillations into changes in the plasmon resonance: (1) changes in polarizability due to changes in the nanoparticle geometry; (2) changes in electron density due to changes in the nanoparticle volume and (3) changes in the interband transition energies due to compression/expansion of the nanoparticlemore » (deformation potential). These mechanisms have been studied in the past to explain the origin of the experimental signals; however, a thorough quantitative connection between the coupling of phonon and plasmon modes and separate contribution of each coupling mechanism has not yet been made. Here, we present a numerical method to quantitatively determine the coupling between vibrational and plasmon modes in noble-metal nanoparticles of arbitrary geometries, and apply it to spheres, shells, rods, and cubes in the context of time resolved measurements. We separately determine the parts of the optical response that are due to shape changes, changes in electron density, and changes in deformation potential (DP). We further show that coupling is in general strongest when the regions of largest electric field (plasmon mode) and largest displacement (phonon mode) overlap. Lastly, these results clarify reported experimental results, and should help guide future experiments and potential applications.« less

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.

The height of electron content changes in the ionosphere from ATS 6 beacon data

NASA Technical Reports Server (NTRS)

Davies, K.; Heron, M. L.

1984-01-01

A technique is described which uses relative changes in Faraday rotation and modulation phase of satellite radio signals to determine the median height of the enhancement (or depletion) in the electron density of the ionosphere. During the post sunrise formation of the F layer the incremental layers have a median height of around 210 km (+ or - 40) and in the afternoon the decremental median is above the peak at 340 km (+ or - 40) on a winter day. A winter nighttime enhancement just after midnight appears as a thick layer extending upwards from the peak, with a median height at about 730 km. The method applies to large scale irregularities but not to small, dense, scintillation-causing irregularities for which Faraday and modulation phases do not represent the total electron content.

Role of electron temperature on charging of dust grains

NASA Astrophysics Data System (ADS)

Kausik, S. S.; Chakraborty, M.; Saikia, B. K.

2007-02-01

Dust grains are produced by evaporation of silver in an experimental setup consisting of a dust chamber, a plasma chamber, and a deflection chamber. Due to differential pressure between the dust and plasma chambers, the dust grains move upward and after passing through plasma they become negatively charged. These charged dust grains are then deflected by a dc field applied across a pair of deflector plates in the deflection chamber. Both from the amount of deflection and also from the floating potential, the number of charges collected on the dust grains is calculated. As the gas pressure is changed, the plasma density and the electron temperature changes. Dust charge is then calculated at each value of pressure from the deflection and floating potential. It is found that the electron temperature has a profound effect in the accumulation of charge on dust grains.

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

Electron localization of anions probed by nitrile vibrations

DOE PAGES

Mani, Tomoyasu; Grills, David C.; Newton, Marshall D.; ...

2015-08-02

Localization and delocalization of electrons is a key concept in chemistry, and is one of the important factors determining the efficiency of electron transport through organic conjugated molecules, which have potential to act as “molecular wires”. This, in turn, substantially influences the efficiencies of organic solar cells and other molecular electronic devices. It is also necessary to understand the electronic energy landscape and the dynamics of electrons through molecular chain that govern their transport capabilities in one-dimensional conjugated chains so that we can better define the design principles of conjugated molecules for their applications. We show that nitrile ν(C≡N) vibrationsmore » respond to the degree of electron localization in nitrile-substituted organic anions by utilizing time-resolved infrared (TRIR) detection combined with pulse radiolysis. Measurements of a series of aryl nitrile anions allow us to construct a semi-empirical calibration curve between the changes in the ν(C≡N) IR shifts and the changes in the electronic charges from the neutral to the anion states in the nitriles; more electron localization in the nitrile anion results in larger IR shifts. Furthermore, the IR linewidth in anions can report a structural change accompanying changes in the electronic density distribution. Probing the shift of the nitrile ν(C≡N) IR vibrational bands enables us to determine how the electron is localized in anions of nitrile-functionalized oligofluorenes, considered as organic mixed-valence compounds. We estimate the diabatic electron transfer distance, electronic coupling strengths, and energy barriers in these organic mixed-valence compounds. The analysis reveals a dynamic picture, showing that the electron is moving back and forth within the oligomers with a small activation energy of ≤ k BT, likely controlled by the movement of dihedral angles between monomer units. Thus, implications for the electron transport capability in "molecular wires" are discussed.« less

Development of Functional Surfaces on High-Density Polyethylene (HDPE) via Gas-Assisted Etching (GAE) Using Focused Ion Beams.

PubMed

Sezen, Meltem; Bakan, Feray

2015-12-01

Irradiation damage, caused by the use of beams in electron and ion microscopes, leads to undesired physical/chemical material property changes or uncontrollable modification of structures. Particularly, soft matter such as polymers or biological materials is highly susceptible and very much prone to react on electron/ion beam irradiation. Nevertheless, it is possible to turn degradation-dependent physical/chemical changes from negative to positive use when materials are intentionally exposed to beams. Especially, controllable surface modification allows tuning of surface properties for targeted purposes and thus provides the use of ultimate materials and their systems at the micro/nanoscale for creating functional surfaces. In this work, XeF2 and I2 gases were used in the focused ion beam scanning electron microscope instrument in combination with gallium ion etching of high-density polyethylene surfaces with different beam currents and accordingly different gas exposure times resulting at the same ion dose to optimize and develop new polymer surface properties and to create functional polymer surfaces. Alterations in the surface morphologies and surface chemistry due to gas-assisted etching-based nanostructuring with various processing parameters were tracked using high-resolution SEM imaging, complementary energy-dispersive spectroscopic analyses, and atomic force microscopic investigations.

Density functional theory study of atomic and electronic properties of defects in reduced anatase TiO2 nanocrystals

NASA Astrophysics Data System (ADS)

Morita, Kazuki; Yasuoka, Kenji

2018-03-01

Anatase TiO2 nanocrystals have received considerable attention owing to their promising applications in photocatalysis, photovoltaics, and fuel cells. Although experimental evidence has shown that the performance of nanocrystals can be significantly improved through reduction, the mechanistic basis of this enhancement remains unclear. To shed a light on the chemistry of reduced anatase TiO2 nanocrystals, density functional theory were used to investigate the properties of defects and excess electrons. We demonstrated that oxygen vacancies are stable both on the surface and at the sub-surface of the nanocrystal, while titanium interstitials prefer sub-surface sites. Different defect locations possessed different excess electron structures, which contributed to deep and shallow states in the band gap of the nanocrystals. Furthermore, valence band tailing was observed, resulting in band gap narrowing. The theoretical results presented here deepen our understanding, and show the potential of defects to considerably change the macroscopic properties of anatase TiO2 nanocrystals.

Understanding band gaps of solids in generalized Kohn-Sham theory.

PubMed

Perdew, John P; Yang, Weitao; Burke, Kieron; Yang, Zenghui; Gross, Eberhard K U; Scheffler, Matthias; Scuseria, Gustavo E; Henderson, Thomas M; Zhang, Igor Ying; Ruzsinszky, Adrienn; Peng, Haowei; Sun, Jianwei; Trushin, Egor; Görling, Andreas

2017-03-14

The fundamental energy gap of a periodic solid distinguishes insulators from metals and characterizes low-energy single-electron excitations. However, the gap in the band structure of the exact multiplicative Kohn-Sham (KS) potential substantially underestimates the fundamental gap, a major limitation of KS density-functional theory. Here, we give a simple proof of a theorem: In generalized KS theory (GKS), the band gap of an extended system equals the fundamental gap for the approximate functional if the GKS potential operator is continuous and the density change is delocalized when an electron or hole is added. Our theorem explains how GKS band gaps from metageneralized gradient approximations (meta-GGAs) and hybrid functionals can be more realistic than those from GGAs or even from the exact KS potential. The theorem also follows from earlier work. The band edges in the GKS one-electron spectrum are also related to measurable energies. A linear chain of hydrogen molecules, solid aluminum arsenide, and solid argon provide numerical illustrations.

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

PubMed

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

2014-10-14

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