Variational and robust density fitting of four-center two-electron integrals in local metrics.

PubMed

Reine, Simen; Tellgren, Erik; Krapp, Andreas; Kjaergaard, Thomas; Helgaker, Trygve; Jansik, Branislav; Host, Stinne; Salek, Paweł

2008-09-14

Density fitting is an important method for speeding up quantum-chemical calculations. Linear-scaling developments in Hartree-Fock and density-functional theories have highlighted the need for linear-scaling density-fitting schemes. In this paper, we present a robust variational density-fitting scheme that allows for solving the fitting equations in local metrics instead of the traditional Coulomb metric, as required for linear scaling. Results of fitting four-center two-electron integrals in the overlap and the attenuated Gaussian damped Coulomb metric are presented, and we conclude that density fitting can be performed in local metrics at little loss of chemical accuracy. We further propose to use this theory in linear-scaling density-fitting developments.

Excess electrons in ice: a density functional theory study.

PubMed

Bhattacharya, Somesh Kr; Inam, Fakharul; Scandolo, Sandro

2014-02-21

We present a density functional theory study of the localization of excess electrons in the bulk and on the surface of crystalline and amorphous water ice. We analyze the initial stages of electron solvation in crystalline and amorphous ice. In the case of crystalline ice we find that excess electrons favor surface states over bulk states, even when the latter are localized at defect sites. In contrast, in amorphous ice excess electrons find it equally favorable to localize in bulk and in surface states which we attribute to the preexisting precursor states in the disordered structure. In all cases excess electrons are found to occupy the vacuum regions of the molecular network. The electron localization in the bulk of amorphous ice is assisted by its distorted hydrogen bonding network as opposed to the crystalline phase. Although qualitative, our results provide a simple interpretation of the large differences observed in the dynamics and localization of excess electrons in crystalline and amorphous ice films on metals.

Influence of heat and particle fluxes nonlocality on spatial distribution of plasma density in two-chamber inductively coupled plasma sources

NASA Astrophysics Data System (ADS)

Kudryavtsev, A. A.; Serditov, K. Yu.

2012-07-01

This study presents 2D simulations of the two-chamber inductively coupled plasma source where power is supplied in the small discharge chamber and extends by electron thermal conductivity mechanism to the big diffusion chamber. Depending on pressure, two main scenarios of plasma density and its spatial distribution behavior were identified. One case is characterized by the localization of plasma in the small driver chamber where power is deposed. Another case describes when the diffusion chamber becomes the main source of plasma with maximum of the electron density. The differences in spatial distribution are caused by local or non-local behavior of electron energy transport in the discharge volume due to different characteristic scale of heat transfer with electronic conductivity.

Inference of equatorial field-line-integrated electron density values using whistlers

NASA Technical Reports Server (NTRS)

Anderson, D. N.; Kintner, P. M.; Kelley, M. C.

1985-01-01

The nighttime electron density integrated along a magnetic field line at very small L-values (about 1.06) is inferred by comparing whistler dispersions, measured from a sounding rocket, with model ionospheric calculations. At a local time of 0500 LT, the electron density in the F-layer valley was found to be about 1000 per cu cm. It is suggested that this technique can be applied to earlier times in the local evening to determine ionospheric conditions which benefit the growth of low-latitude plasma instabilities.

Investigation of traveling ionospheric disturbances

NASA Technical Reports Server (NTRS)

Grossi, M.; Estes, R. D.

1981-01-01

Maximum entropy power spectra of the ionospheric electron density were constructed to enable PINY to compare them with the power independently obtained by PINY with in situ measurements of ionospheric electron density and neutral species performed with instrumentation carried by the Atmospheric Explorer (AE) satellite. This comparison corroborated evidence on the geophysical reality of the alleged electron density irregularities detected by the ASTP dual frequency Doppler link. Roughly half of the localized wave structures which are confined to dimensions of 1800 km or less (as seen by an orbiting Doppler baseline) were found to be associated with the larger crest of the geomagnetic anomaly in the Southern (winter) Hemisphere in the morning. The observed nighttime structures are also associated with local peaks in the electron density.

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.

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.

A generalized operational formula based on total electronic densities to obtain 3D pictures of the dual descriptor to reveal nucleophilic and electrophilic sites accurately on closed-shell molecules.

PubMed

Martínez-Araya, Jorge I

2016-09-30

By means of the conceptual density functional theory, the so-called dual descriptor (DD) has been adapted to be used in any closed-shell molecule that presents degeneracy in its frontier molecular orbitals. The latter is of paramount importance because a correct description of local reactivity will allow to predict the most favorable sites on a molecule to undergo nucleophilic or electrophilic attacks; on the contrary, an incomplete description of local reactivity might have serio us consequences, particularly for those experimental chemists that have the need of getting an insight about reactivity of chemical reagents before using them in synthesis to obtain a new compound. In the present work, the old approach based only on electronic densities of frontier molecular orbitals is replaced by the most accurate procedure that implies the use of total electronic densities thus keeping consistency with the essential principle of the DFT in which the electronic density is the fundamental variable and not the molecular orbitals. As a result of the present work, the DD will be able to properly describe local reactivities only in terms of total electronic densities. To test the proposed operational formula, 12 very common molecules were selected as the original definition of the DD was not able to describe their local reactivities properly. The ethylene molecule was additionally used to test the capability of the proposed operational formula to reveal a correct local reactivity even in absence of degeneracy in frontier molecular orbitals. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

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

PubMed

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

2008-04-16

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

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/.

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

NASA Astrophysics Data System (ADS)

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

2017-12-01

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

DOS cones along atomic chains

NASA Astrophysics Data System (ADS)

Kwapiński, Tomasz

2017-03-01

The electron transport properties of a linear atomic chain are studied theoretically within the tight-binding Hamiltonian and the Green’s function method. Variations of the local density of states (DOS) along the chain are investigated. They are crucial in scanning tunnelling experiments and give important insight into the electron transport mechanism and charge distribution inside chains. It is found that depending on the chain parity the local DOS at the Fermi level can form cone-like structures (DOS cones) along the chain. The general condition for the local DOS oscillations is obtained and the linear behaviour of the local density function is confirmed analytically. DOS cones are characterized by a linear decay towards the chain which is in contrast to the propagation properties of charge density waves, end states and Friedel oscillations in one-dimensional systems. We find that DOS cones can appear due to non-resonant electron transport, the spin-orbit scattering or for chains fabricated on a substrate with localized electrons. It is also shown that for imperfect chains (e.g. with a reduced coupling strength between two neighboring sites) a diamond-like structure of the local DOS along the chain appears.

Saturn's ionosphere - Inferred electron densities

NASA Technical Reports Server (NTRS)

Kaiser, M. L.; Desch, M. D.; Connerney, J. E. P.

1984-01-01

During the two Voyager encounters with Saturn, radio bursts were detected which appear to have originated from atmospheric lightning storms. Although these bursts generally extended over frequencies from as low as 100 kHz to the upper detection limit of the instrument, 40 MHz, they often exhibited a sharp but variable low frequency cutoff below which bursts were not detected. We interpret the variable low-frequency extent of these bursts to be due to the reflection of the radio waves as they propagate through an ionosphere which varies with local time. We obtain estimates of electron densities at a variety of latitude and local time locations. These compare well with the dawn and dusk densities measured by the Pioneer 11 Voyager Radio Science investigations, and with model predictions for dayside densities. However, we infer a two-order-of-magnitude diurnal variation of electron density, which had not been anticipated by theoretical models of Saturn's ionosphere, and an equally dramatic extinction of ionospheric electron density by Saturn's rings. Previously announced in STAR as N84-17102

Saturn's ionosphere: Inferred electron densities

NASA Technical Reports Server (NTRS)

Kaiser, M. L.; Desch, M. D.; Connerney, J. E. P.

1983-01-01

During the two Voyager encounters with Saturn, radio bursts were detected which appear to have originated from atmospheric lightning storms. Although these bursts generally extended over frequencies from as low as 100 kHz to the upper detection limit of the instrument, 40 MHz, they often exhibited a sharp but variable low frequency cutoff below which bursts were not detected. We interpret the variable low-frequency extent of these bursts to be due to the reflection of the radio waves as they propagate through an ionosphere which varies with local time. We obtain estimates of electron densities at a variety of latitude and local time locations. These compare well with the dawn and dusk densitis measured by the Pioneer 11 Voyager Radio Science investigations, and with model predictions for dayside densities. However, we infer a two-order-of-magnitude diurnal variation of electron density, which had not been anticipated by theoretical models of Saturn's ionosphere, and an equally dramatic extinction of ionospheric electron density by Saturn's rings.

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

PubMed

Rabilloud, Franck

2014-10-14

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

Dynamics of electron injection in a laser-wakefield accelerator

NASA Astrophysics Data System (ADS)

Xu, J.; Buck, A.; Chou, S.-W.; Schmid, K.; Shen, B.; Tajima, T.; Kaluza, M. C.; Veisz, L.

2017-08-01

The detailed temporal evolution of the laser-wakefield acceleration process with controlled injection, producing reproducible high-quality electron bunches, has been investigated. The localized injection of electrons into the wakefield has been realized in a simple way—called shock-front injection—utilizing a sharp drop in plasma density. Both experimental and numerical results reveal the electron injection and acceleration process as well as the electron bunch's temporal properties. The possibility to visualize the plasma wave gives invaluable spatially resolved information about the local background electron density, which in turn allows for an efficient suppression of electron self-injection before the controlled process of injection at the sharp density jump. Upper limits for the electron bunch duration of 6.6 fs FWHM, or 2.8 fs (r.m.s.) were found. These results indicate that shock-front injection not only provides stable and tunable, but also few-femtosecond short electron pulses for applications such as ultrashort radiation sources, time-resolved electron diffraction or for the seeding of further acceleration stages.

Local Descriptors of Dynamic and Nondynamic Correlation.

PubMed

Ramos-Cordoba, Eloy; Matito, Eduard

2017-06-13

Quantitatively accurate electronic structure calculations rely on the proper description of electron correlation. A judicious choice of the approximate quantum chemistry method depends upon the importance of dynamic and nondynamic correlation, which is usually assesed by scalar measures. Existing measures of electron correlation do not consider separately the regions of the Cartesian space where dynamic or nondynamic correlation are most important. We introduce real-space descriptors of dynamic and nondynamic electron correlation that admit orbital decomposition. Integration of the local descriptors yields global numbers that can be used to quantify dynamic and nondynamic correlation. Illustrative examples over different chemical systems with varying electron correlation regimes are used to demonstrate the capabilities of the local descriptors. Since the expressions only require orbitals and occupation numbers, they can be readily applied in the context of local correlation methods, hybrid methods, density matrix functional theory, and fractional-occupancy density functional theory.

Development of a Method for Local Electron Temperature and Density Measurements in the Divertor of the JET Tokamak

NASA Technical Reports Server (NTRS)

Jupen, C.; Meigs, A.; Bhatia, A. K.; Brezinsek, S.; OMullane, M.

2004-01-01

Plasma volume recombination in the divertor, a process in which charged particles recombine to neutral atoms, contributes to plasma detachment and hence cooling at the divertor target region. Detachment has been observed at JET and other tokamaks and is known to occur at low electron temperatures (T(sub e)<1 eV) and at high electron density (n(sub e)>10(exp 20)/m(exp 3)). The ability to measure such low temperatures is therefore of interest for modelling the divertor. In present work we report development of a new spectroscopic technique for investigation of local electron density (n(sub e)) and temperature (T,) in the outer divertor at JET.

Device and method for imploding a microsphere with a fast liner

DOEpatents

Thode, Lester E.

1981-01-01

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

LSMS

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

Eisenbach, Markus; Li, Ying Wai; Liu, Xianglin

2017-12-01

LSMS is a first principles, Density Functional theory based, electronic structure code targeted mainly at materials applications. LSMS calculates the local spin density approximation to the diagonal part of the electron Green's function. The electron/spin density and energy are easily determined once the Green's function is known. Linear scaling with system size is achieved in the LSMS by using several unique properties of the real space multiple scattering approach to the Green's function.

Effect of spin-orbit and on-site Coulomb interactions on the electronic structure and lattice dynamics of uranium monocarbide

NASA Astrophysics Data System (ADS)

Wdowik, U. D.; Piekarz, P.; Legut, D.; Jagło, G.

2016-08-01

Uranium monocarbide, a potential fuel material for the generation IV reactors, is investigated within density functional theory. Its electronic, magnetic, elastic, and phonon properties are analyzed and discussed in terms of spin-orbit interaction and localized versus itinerant behavior of the 5 f electrons. The localization of the 5 f states is tuned by varying the local Coulomb repulsion interaction parameter. We demonstrate that the theoretical electronic structure, elastic constants, phonon dispersions, and their densities of states can reproduce accurately the results of x-ray photoemission and bremsstrahlung isochromat measurements as well as inelastic neutron scattering experiments only when the 5 f states experience the spin-orbit interaction and simultaneously remain partially localized. The partial localization of the 5 f electrons could be represented by a moderate value of the on-site Coulomb interaction parameter of about 2 eV. The results of the present studies indicate that both strong electron correlations and spin-orbit effects are crucial for realistic theoretical description of the ground-state properties of uranium carbide.

Effect of wave localization on plasma instabilities

NASA Astrophysics Data System (ADS)

Levedahl, William Kirk

1987-10-01

The Anderson model of wave localization in random media is involved to study the effect of solar wind density turbulence on plasma processes associated with the solar type III radio burst. ISEE-3 satellite data indicate that a possible model for the type III process is the parametric decay of Langmuir waves excited by solar flare electron streams into daughter electromagnetic and ion acoustic waves. The threshold for this instability, however, is much higher than observed Langmuir wave levels because of rapid wave convection of the transverse electromagnetic daughter wave in the case where the solar wind is assumed homogeneous. Langmuir and transverse waves near critical density satisfy the Ioffe-Reigel criteria for wave localization in the solar wind with observed density fluctuations -1 percent. Numerical simulations of wave propagation in random media confirm the localization length predictions of Escande and Souillard for stationary density fluctations. For mobile density fluctuations localized wave packets spread at the propagation velocity of the density fluctuations rather than the group velocity of the waves. Computer simulations using a linearized hybrid code show that an electron beam will excite localized Langmuir waves in a plasma with density turbulence. An action principle approach is used to develop a theory of non-linear wave processes when waves are localized. A theory of resonant particles diffusion by localized waves is developed to explain the saturation of the beam-plasma instability. It is argued that localization of electromagnetic waves will allow the instability threshold to be exceeded for the parametric decay discussed above.

Density functional with full exact exchange, balanced nonlocality of correlations, and constraint satisfaction

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

Tao, Jianmin; Perdew, John P; Staroverov, Viktor N

2008-01-01

We construct a nonlocal density functional approximation with full exact exchange, while preserving the constraint-satisfaction approach and justified error cancellations of simpler semilocal functionals. This is achieved by interpolating between different approximations suitable for two extreme regions of the electron density. In a 'normal' region, the exact exchange-correlation hole density around an electron is semilocal because its spatial range is reduced by correlation and because it integrates over a narrow range to -1. These regions are well described by popular semilocal approximations (many of which have been constructed nonempirically), because of proper accuracy for a slowly-varying density or because ofmore » error cancellation between exchange and correlation. 'Abnormal' regions, where non locality is unveiled, include those in which exchange can dominate correlation (one-electron, nonuniform high-density, and rapidly-varying limits), and those open subsystems of fluctuating electron number over which the exact exchange-correlation hole integrates to a value greater than -1. Regions between these extremes are described by a hybrid functional mixing exact and semi local exchange energy densities locally (i.e., with a mixing fraction that is a function of position r and a functional of the density). Because our mixing fraction tends to 1 in the high-density limit, we employ full exact exchange according to the rigorous definition of the exchange component of any exchange-correlation energy functional. Use of full exact exchange permits the satisfaction of many exact constraints, but the nonlocality of exchange also requires balanced nonlocality of correlation. We find that this nonlocality can demand at least five empirical parameters (corresponding roughly to the four kinds of abnormal regions). Our local hybrid functional is perhaps the first accurate size-consistent density functional with full exact exchange. It satisfies other known exact constraints, including exactness for all one-electron densities, and provides an excellent, fit 1.0 the 223 molecular enthalpies of formation of the G3/99 set and the 42 reaction barrier heights of the BH42/03 set, improving both (but especially the latter) over most semilocal functionals and global hybrids. Exact constraints, physical insights, and paradigm examples hopefully suppress 'overfitting'.« less

Investigation of the effect of scattering centers on low dimensional nanowire channel

NASA Astrophysics Data System (ADS)

Cariappa, K. S.; Shukla, Raja; Sarkar, Niladri

2018-05-01

In this work, we studied the effect of scattering centers on the electron density profiles of a one dimensional Nanowire channel. Density Matrix Formalism is used for calculating the local electron densities at room temperature. Various scattering centers have been simulated in the channel. The nearest neighbor tight binding method is applied to construct the Hamiltonian of nanoscale devices. We invoke scattering centers by adding local scattering potentials to the Hamiltonian. This analysis could give an insight into the understanding and utilization of defects for device engineering.

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%.

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).

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

NASA Astrophysics Data System (ADS)

Blanch, E.; Altadill, D.

2009-04-01

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

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.

First Principles Electronic Structure of Mn doped GaAs, GaP, and GaN Semiconductors

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

Schulthess, Thomas C; Temmerman, Walter M; Szotek, Zdzislawa

We present first-principles electronic structure calculations of Mn doped III-V semiconductors based on the local spin-density approximation (LSDA) as well as the self-interaction corrected local spin density method (SIC-LSD). We find that it is crucial to use a self-interaction free approach to properly describe the electronic ground state. The SIC-LSD calculations predict the proper electronic ground state configuration for Mn in GaAs, GaP, and GaN. Excellent quantitative agreement with experiment is found for magnetic moment and p-d exchange in (GaMn)As. These results allow us to validate commonly used models for magnetic semiconductors. Furthermore, we discuss the delicate problem of extractingmore » binding energies of localized levels from density functional theory calculations. We propose three approaches to take into account final state effects to estimate the binding energies of the Mn-d levels in GaAs. We find good agreement between computed values and estimates from photoemisison experiments.« less

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

NASA Astrophysics Data System (ADS)

Devrim Güçlü, A.

2009-03-01

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

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.

Near-field control and imaging of free charge carrier variations in GaN nanowires

NASA Astrophysics Data System (ADS)

Berweger, Samuel; Blanchard, Paul T.; Brubaker, Matt D.; Coakley, Kevin J.; Sanford, Norman A.; Wallis, Thomas M.; Bertness, Kris A.; Kabos, Pavel

2016-02-01

Despite their uniform crystallinity, the shape and faceting of semiconducting nanowires (NWs) can give rise to variations in structure and associated electronic properties. Here, we develop a hybrid scanning probe-based methodology to investigate local variations in electronic structure across individual n-doped GaN NWs integrated into a transistor device. We perform scanning microwave microscopy (SMM), which we combine with scanning gate microscopy to determine the free-carrier SMM signal contribution and image local charge carrier density variations. In particular, we find significant variations in free carriers across NWs, with a higher carrier density at the wire facets. By increasing the local carrier density through tip-gating, we find that the tip injects current into the NW with strongly localized current when positioned over the wire vertices. These results suggest that the strong variations in electronic properties observed within NWs have significant implications for device design and may lead to new paths to optimization.

Noncollinear magnetic ordering in a frustrated magnet: Metallic regime and the role of frustration

NASA Astrophysics Data System (ADS)

Shahzad, Munir; Sengupta, Pinaki

2017-12-01

We explore the magnetic phases in a Kondo lattice model on the geometrically frustrated Shastry-Sutherland lattice at metallic electron densities, searching for noncollinear and noncoplanar spin textures. Motivated by experimental observations in many rare-earth-based frustrated metallic magnets, we treat the local moments as classical spins and set the coupling between the itinerant electrons and local moments as the largest energy scale in the problem. Our results show that a noncollinear flux state is stabilized over an extended range of Hamiltonian parameters. These spin states can be quenched efficiently by external fields like temperature and magnetic field as well as by varying the degree of frustration in the electronic itinerancy and exchange coupling between local moments. Interestingly, unlike insulating electron densities that we discussed in paper I of this sequence, a Dzyaloshinskii-Moriya interaction between the local moments is not essential for the emergence of their noncollinear ordering.

Effect of wave localization on plasma instabilities. Ph.D. Thesis

NASA Technical Reports Server (NTRS)

Levedahl, William Kirk

1987-01-01

The Anderson model of wave localization in random media is involved to study the effect of solar wind density turbulence on plasma processes associated with the solar type III radio burst. ISEE-3 satellite data indicate that a possible model for the type III process is the parametric decay of Langmuir waves excited by solar flare electron streams into daughter electromagnetic and ion acoustic waves. The threshold for this instability, however, is much higher than observed Langmuir wave levels because of rapid wave convection of the transverse electromagnetic daughter wave in the case where the solar wind is assumed homogeneous. Langmuir and transverse waves near critical density satisfy the Ioffe-Reigel criteria for wave localization in the solar wind with observed density fluctuations -1 percent. Numerical simulations of wave propagation in random media confirm the localization length predictions of Escande and Souillard for stationary density fluctations. For mobile density fluctuations localized wave packets spread at the propagation velocity of the density fluctuations rather than the group velocity of the waves. Computer simulations using a linearized hybrid code show that an electron beam will excite localized Langmuir waves in a plasma with density turbulence. An action principle approach is used to develop a theory of non-linear wave processes when waves are localized. A theory of resonant particles diffusion by localized waves is developed to explain the saturation of the beam-plasma instability. It is argued that localization of electromagnetic waves will allow the instability threshold to be exceeded for the parametric decay discussed above.

On the relation between orbital-localization and self-interaction errors in the density functional theory treatment of organic semiconductors.

PubMed

Körzdörfer, T

2011-03-07

It is commonly argued that the self-interaction error (SIE) inherent in semilocal density functionals is related to the degree of the electronic localization. Yet at the same time there exists a latent ambiguity in the definitions of the terms "localization" and "self-interaction," which ultimately prevents a clear and readily accessible quantification of this relationship. This problem is particularly pressing for organic semiconductor molecules, in which delocalized molecular orbitals typically alternate with localized ones, thus leading to major distortions in the eigenvalue spectra. This paper discusses the relation between localization and SIEs in organic semiconductors in detail. Its findings provide further insights into the SIE in the orbital energies and yield a new perspective on the failure of self-interaction corrections that identify delocalized orbital densities with electrons. © 2011 American Institute of Physics.

Topological properties of the electron density of solids and molecules. Recent developments in Oviedo.

PubMed

Luaña, Víctor; Costales, Aurora; Mori-Sánchez, Paula; Blanco, Miguel A; Martín Pendás, A

2004-09-01

Some of the latest advances in the analysis of electron density are reviewed, including: (a) topological indices that provide a useful characterization of the global properties of the density; (b) specific results on some prototypical metal and low heteropolarity systems; and (c) calculation of the local curvature of the interatomic surface.

The middle and high latitude winter ionosphere at the Ariel 4 satellite altitude

NASA Technical Reports Server (NTRS)

Tulunay, Y. K.; Grebowsky, J. M.

1983-01-01

The electron (0+) density variations over the northern and southern winter high latitude ionosphere are comprehensively analyzed using the technique of Brinton et al. (1978). Two-hour Magnetic Local Time (MLT) arithmetic means of electron densities are studied in terms of invariant magnetic latitude and in terms of magnetic activity as classified by the three-hour planetary magnetic activity index. It is found that the southern hemisphere densities are significantly lower than those in the northern hemisphere. Further, the maximum electron densities observed in the northern hemisphere are located in a MLT range symmetrical about the 14-02 MLT meridian, whereas in the southern hemisphere the maxima are observed about the noon midnight magnetic meridian. A deep localized ionization hole on the nightside of the polar cap is not observed although the polar cavity is apparent.

2D microwave imaging reflectometer electronics.

PubMed

Spear, A G; Domier, C W; Hu, X; Muscatello, C M; Ren, X; Tobias, B J; Luhmann, N C

2014-11-01

A 2D microwave imaging reflectometer system has been developed to visualize electron density fluctuations on the DIII-D tokamak. Simultaneously illuminated at four probe frequencies, large aperture optics image reflections from four density-dependent cutoff surfaces in the plasma over an extended region of the DIII-D plasma. Localized density fluctuations in the vicinity of the plasma cutoff surfaces modulate the plasma reflections, yielding a 2D image of electron density fluctuations. Details are presented of the receiver down conversion electronics that generate the in-phase (I) and quadrature (Q) reflectometer signals from which 2D density fluctuation data are obtained. Also presented are details on the control system and backplane used to manage the electronics as well as an introduction to the computer based control program.

Calculating electronic correlation effects from densities of transitions

NASA Astrophysics Data System (ADS)

Haydock, Roger

Adding a localized electron to a system of interacting electrons induces a density of transitions described by the time-independent Heisenberg equation. Sequences of these transitions generate interacting states whose total energy is the sum of energies of the constituent transitions. A calculation of magnetic moments for itinerant electrons with Ising interactions illustrates this method. supported by the H. V. Snyder Gift to the University of Oregon.

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

DensToolKit: A comprehensive open-source package for analyzing the electron density and its derivative scalar and vector fields

NASA Astrophysics Data System (ADS)

Solano-Altamirano, J. M.; Hernández-Pérez, Julio M.

2015-11-01

DensToolKit is a suite of cross-platform, optionally parallelized, programs for analyzing the molecular electron density (ρ) and several fields derived from it. Scalar and vector fields, such as the gradient of the electron density (∇ρ), electron localization function (ELF) and its gradient, localized orbital locator (LOL), region of slow electrons (RoSE), reduced density gradient, localized electrons detector (LED), information entropy, molecular electrostatic potential, kinetic energy densities K and G, among others, can be evaluated on zero, one, two, and three dimensional grids. The suite includes a program for searching critical points and bond paths of the electron density, under the framework of Quantum Theory of Atoms in Molecules. DensToolKit also evaluates the momentum space electron density on spatial grids, and the reduced density matrix of order one along lines joining two arbitrary atoms of a molecule. The source code is distributed under the GNU-GPLv3 license, and we release the code with the intent of establishing an open-source collaborative project. The style of DensToolKit's code follows some of the guidelines of an object-oriented program. This allows us to supply the user with a simple manner for easily implement new scalar or vector fields, provided they are derived from any of the fields already implemented in the code. In this paper, we present some of the most salient features of the programs contained in the suite, some examples of how to run them, and the mathematical definitions of the implemented fields along with hints of how we optimized their evaluation. We benchmarked our suite against both a freely-available program and a commercial package. Speed-ups of ˜2×, and up to 12× were obtained using a non-parallel compilation of DensToolKit for the evaluation of fields. DensToolKit takes similar times for finding critical points, compared to a commercial package. Finally, we present some perspectives for the future development and growth of the suite.

Theoretical investigation of discharge parameters in magnetized radio frequency excited CO2 lasers

NASA Astrophysics Data System (ADS)

Tavassoli, H.; Sohbatzadeh, F.; Latifi, H.

2003-06-01

In the present paper the magnetic field effects on discharge parameters in rf excited CO2 lasers are calculated. A rf generated plasma imbedded in an external, constant, and homogeneous magnetic field is considered. The continuity equation is used to derive the electron density. Quasineutrality condition and ambipolar diffusion are used. Electron attachment coefficient is neglected. Local electric field, local electron density, and thickness of charge layers are derived as a function of distance from the electrodes and magnetic field. The thickness of charge layers in the presence of magnetic field is always smaller than one without the magnetic field. When the magnetic field increases, the electron density increases in all regions of discharge, and the electric field reduces in the charge layers but increases in the middle part of discharge.

Wavelets in electronic structure calculations

NASA Astrophysics Data System (ADS)

Modisette, Jason Perry

1997-09-01

Ab initio calculations of the electronic structure of bulk materials and large clusters are not possible on today's computers using current techniques. The storage and diagonalization of the Hamiltonian matrix are the limiting factors in both memory and execution time. The scaling of both quantities with problem size can be reduced by using approximate diagonalization or direct minimization of the total energy with respect to the density matrix in conjunction with a localized basis. Wavelet basis members are much more localized than conventional bases such as Gaussians or numerical atomic orbitals. This localization leads to sparse matrices of the operators that arise in SCF multi-electron calculations. We have investigated the construction of the one-electron Hamiltonian, and also the effective one- electron Hamiltonians that appear in density-functional and Hartree-Fock theories. We develop efficient methods for the generation of the kinetic energy and potential matrices, the Hartree and exchange potentials, and the local exchange-correlation potential of the LDA. Test calculations are performed on one-electron problems with a variety of potentials in one and three dimensions.

Local representation of the electronic dielectric response function

DOE PAGES

Lu, Deyu; Ge, Xiaochuan

2015-12-11

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

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

NASA Astrophysics Data System (ADS)

He, Shenglai; Covington, Cody; Varga, Kálmán

2018-04-01

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

Patching the Exchange-Correlation Potential in Density Functional Theory.

PubMed

Huang, Chen

2016-05-10

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

Observation of the electron density fluctuations by using the O-mode Microwave Imaging Reflectometry in LHD

NASA Astrophysics Data System (ADS)

Nagayama, Yoshio; Yamaguchi, Soichiro; Tsuchiya, Hayato; Kuwahara, Daisuke; LHD Experimental Team

2016-10-01

Visualization of local electron density fluctuations will be very useful to study the physics of confinement and instabilities in fusion plasma. In the Large Helical Device (LHD), the O-mode microwave imaging reflectometry (O-MIR) has been intensively developed in order to visualize the electron density fluctuations. The frequency is 26 - 34 GHz. This corresponds to the electron density of 0.8 - 1.5 × 1019 m-3. The plasma is illuminated by the Gaussian beam with four frequencies. The imaging optics make a plasma image onto the newly developed 2D (8 × 8) Horn-antenna Millimeter-wave Imaging Device (HMID). In HMID, the signal wave that is accumulated by the horn antenna is transduced to the micro-strip line by using the finline transducer. The signal wave is mixed by the double balanced mixer with the local wave that is delivered by cables. By using O-MIR, electron density fluctuations are measured at the H-mode edge and the ITB layer in LHD. This work is supported by NIFS/NINS under the project of Formation of International Scientific Base and Network, by the NIFS LHD project, by KAKENHI, and by IMS.

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

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

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

2010-04-15

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

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).

Electronic-structure calculations of praseodymium metal by means of modified density-functional theory

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

Svane, A.; Trygg, J.; Johansson, B.

1997-09-01

Electronic-structure calculations of elemental praseodymium are presented. Several approximations are used to describe the Pr f electrons. It is found that the low-pressure, trivalent phase is well described using either the self-interaction corrected (SIC) local-spin-density (LSD) approximation or the generalized-gradient approximation (GGA) with spin and orbital polarization (OP). In the SIC-LSD approach the Pr f electrons are treated explicitly as localized with a localization energy given by the self-interaction of the f orbital. In the GGA+OP scheme the f-electron localization is described by the onset of spin and orbital polarization, the energetics of which is described by spin-moment formation energymore » and a term proportional to the total orbital moment, L{sub z}{sup 2}. The high-pressure phase is well described with the f electrons treated as band electrons, in either the LSD or the GGA approximations, of which the latter describes more accurately the experimental equation of state. The calculated pressure of the transition from localized to delocalized behavior is 280 kbar in the SIC-LSD approximation and 156 kbar in the GGA+OP approach, both comparing favorably with the experimentally observed transition pressure of 210 kbar. {copyright} {ital 1997} {ital The American Physical Society}« less

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

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

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

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

Electron and hole transport in ambipolar, thin film pentacene transistors

NASA Astrophysics Data System (ADS)

Saudari, Sangameshwar R.; Kagan, Cherie R.

2015-01-01

Solution-processed, ambipolar, thin-film pentacene field-effect transistors were employed to study both electron and hole transport simultaneously in a single, organic solid-state device. Electron and hole mobilities were extracted from the respective unipolar saturation regimes and show thermally activated behavior and gate voltage dependence. We fit the gate voltage dependent saturation mobility to a power law to extract the characteristic Meyer-Neldel (MN) energy, a measure of the width of the exponential distribution of localized states extending into the energy gap of the organic semiconductor. The MN energy is ˜78 and ˜28 meV for electrons and holes, respectively, which reflects a greater density of localized tail states for electrons than holes. This is consistent with the lower measured electron than hole mobility. For holes, the well-behaved linear regime allows for four-point probe measurement of the contact resistance independent mobility and separate characterization of the width of the localized density of states, yielding a consistent MN energy of 28 meV.

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.

Self-Attractive Hartree Decomposition: Partitioning Electron Density into Smooth Localized Fragments.

PubMed

Zhu, Tianyu; de Silva, Piotr; Van Voorhis, Troy

2018-01-09

Chemical bonding plays a central role in the description and understanding of chemistry. Many methods have been proposed to extract information about bonding from quantum chemical calculations, the majority of them resorting to molecular orbitals as basic descriptors. Here, we present a method called self-attractive Hartree (SAH) decomposition to unravel pairs of electrons directly from the electron density, which unlike molecular orbitals is a well-defined observable that can be accessed experimentally. The key idea is to partition the density into a sum of one-electron fragments that simultaneously maximize the self-repulsion and maintain regular shapes. This leads to a set of rather unusual equations in which every electron experiences self-attractive Hartree potential in addition to an external potential common for all the electrons. The resulting symmetry breaking and localization are surprisingly consistent with chemical intuition. SAH decomposition is also shown to be effective in visualization of single/multiple bonds, lone pairs, and unusual bonds due to the smooth nature of fragment densities. Furthermore, we demonstrate that it can be used to identify specific chemical bonds in molecular complexes and provides a simple and accurate electrostatic model of hydrogen bonding.

Effective scheme for partitioning covalent bonds in density-functional embedding theory: From molecules to extended covalent systems.

PubMed

Huang, Chen; Muñoz-García, Ana Belén; Pavone, Michele

2016-12-28

Density-functional embedding theory provides a general way to perform multi-physics quantum mechanics simulations of large-scale materials by dividing the total system's electron density into a cluster's density and its environment's density. It is then possible to compute the accurate local electronic structures and energetics of the embedded cluster with high-level methods, meanwhile retaining a low-level description of the environment. The prerequisite step in the density-functional embedding theory is the cluster definition. In covalent systems, cutting across the covalent bonds that connect the cluster and its environment leads to dangling bonds (unpaired electrons). These represent a major obstacle for the application of density-functional embedding theory to study extended covalent systems. In this work, we developed a simple scheme to define the cluster in covalent systems. Instead of cutting covalent bonds, we directly split the boundary atoms for maintaining the valency of the cluster. With this new covalent embedding scheme, we compute the dehydrogenation energies of several different molecules, as well as the binding energy of a cobalt atom on graphene. Well localized cluster densities are observed, which can facilitate the use of localized basis sets in high-level calculations. The results are found to converge faster with the embedding method than the other multi-physics approach ONIOM. This work paves the way to perform the density-functional embedding simulations of heterogeneous systems in which different types of chemical bonds are present.

The Relationship between Ionospheric Slab Thickness and the Peak Density Height, hmF2

NASA Astrophysics Data System (ADS)

Meehan, J.; Sojka, J. J.

2017-12-01

The electron density profile is one of the most critical elements in the ionospheric modeling-related applications today. Ionosphere parameters, hmF2, the height of the peak density layer, and slab thickness, the ratio of the total electron content, TEC, to the peak density value, NmF2, are generally obtained from any global sounding observation network and are easily incorporated into models, theoretical or empirical, as numerical representations. Slab thickness is a convenient one-parameter summary of the electron density profile and can relate a variety of elements of interest that effect the overall electron profile shape, such as the neutral and ionospheric temperatures and gradients, the ionospheric composition, and dynamics. Using ISR data from the 2002 Millstone Hill ISR data campaign, we found, for the first time, slab thickness to be correlated to hmF2. For this, we introduce a new ionospheric index, k, which ultimately relates electron density parameters and can be a very useful tool for describing the topside ionosphere shape. Our study is an initial one location, one season, 30-day study, and future work is needed to verify the robustness of our claim. Generally, the ionospheric profile shape, requires knowledge of several ionospheric parameters: electron, ion and neutral temperatures, ion composition, electric fields, and neutral winds, and is dependent upon seasons, local time, location, and the level of solar and geomagnetic activity; however, with this new index, only readily-available, ionospheric density information is needed. Such information, as used in this study, is obtained from a bottomside electron density profile provided by an ionosonde, and TEC data provided by a local, collocated GPS receiver.

Watching excitons move: the time-dependent transition density matrix

NASA Astrophysics Data System (ADS)

Ullrich, Carsten

2012-02-01

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

Derivation of the density functional theory from the cluster expansion.

PubMed

Hsu, J Y

2003-09-26

The density functional theory is derived from a cluster expansion by truncating the higher-order correlations in one and only one term in the kinetic energy. The formulation allows self-consistent calculation of the exchange correlation effect without imposing additional assumptions to generalize the local density approximation. The pair correlation is described as a two-body collision of bound-state electrons, and modifies the electron- electron interaction energy as well as the kinetic energy. The theory admits excited states, and has no self-interaction energy.

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.

Self-consistent calculations for the electronic structure of a vacancy in copper. A solution of the embedding problem

NASA Astrophysics Data System (ADS)

Zeller, R.; Braspenning, P. J.

1982-06-01

The charge density and the local density of states for a vacancy in Cu and for the first shell of Cu neighbours are calculated by the KKR-Green's function technique. The muffin-tin potentials for the vacancy and the neighbour shell atoms are determined self-consistently in the local density approximation of density functional theory. By the use of the proper host Green's function the embedding of this cluster of 13 perturbed muffin-tins into the infinite array of bulk Cu muffin-tin potentials is described rigorously, thus representing a solution of the embedding problem. The calculations demonstrate a rather large charge transfer of 1.1 electrons from the first neighbour shell to the vacancy.

Investigation on the electron flux to the wall in the VENUS ion source

NASA Astrophysics Data System (ADS)

Thuillier, T.; Angot, J.; Benitez, J. Y.; Hodgkinson, A.; Lyneis, C. M.; Todd, D. S.; Xie, D. Z.

2016-02-01

The long-term operation of high charge state electron cyclotron resonance ion sources fed with high microwave power has caused damage to the plasma chamber wall in several laboratories. Porosity, or a small hole, can be progressively created in the chamber wall which can destroy the plasma chamber over a few year time scale. A burnout of the VENUS plasma chamber is investigated in which the hole formation in relation to the local hot electron power density is studied. First, the results of a simple model assuming that hot electrons are fully magnetized and strictly following magnetic field lines are presented. The model qualitatively reproduces the experimental traces left by the plasma on the wall. However, it is too crude to reproduce the localized electron power density for creating a hole in the chamber wall. Second, the results of a Monte Carlo simulation, following a population of scattering hot electrons, indicate a localized high power deposited to the chamber wall consistent with the hole formation process. Finally, a hypervapotron cooling scheme is proposed to mitigate the hole formation in electron cyclotron resonance plasma chamber wall.

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.

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

NASA Astrophysics Data System (ADS)

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

2010-12-01

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

Shape information from a critical point analysis of calculated electron density maps: application to DNA-drug systems

NASA Astrophysics Data System (ADS)

Leherte, L.; Allen, F. H.; Vercauteren, D. P.

1995-04-01

A computational method is described for mapping the volume within the DNA double helix accessible to a groove-binding antibiotic, netropsin. Topological critical point analysis is used to locate maxima in electron density maps reconstructed from crystallographically determined atomic coordinates. The peaks obtained in this way are represented as ellipsoids with axes related to local curvature of the electron density function. Combining the ellipsoids produces a single electron density function which can be probed to estimate effective volumes of the interacting species. Close complementarity between host and ligand in this example shows the method to be a good representation of the electron density function at various resolutions; while at the atomic level the ellipsoid method gives results which are in close agreement with those from the conventional, spherical, van der Waals approach.

Shape information from a critical point analysis of calculated electron density maps: Application to DNA-drug systems

NASA Astrophysics Data System (ADS)

Leherte, Laurence; Allen, Frank H.

1994-06-01

A computational method is described for mapping the volume within the DNA double helix accessible to the groove-binding antibiotic netropsin. Topological critical point analysis is used to locate maxima in electron density maps reconstructed from crystallographically determined atomic coordinates. The peaks obtained in this way are represented as ellipsoids with axes related to local curvature of the electron density function. Combining the ellipsoids produces a single electron density function which can be probed to estimate effective volumes of the interacting species. Close complementarity between host and ligand in this example shows the method to give a good representation of the electron density function at various resolutions. At the atomic level, the ellipsoid method gives results which are in close agreement with those from the conventional spherical van der Waals approach.

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

PubMed

Viñes, Francesc; Illas, Francesc

2017-03-30

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

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

NASA Astrophysics Data System (ADS)

Takahashi, Hideaki

2018-03-01

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

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

PubMed

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

2012-07-11

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

Evolution of ionosphere-thermosphere (IT) parameters in the cusp region related to ion upflow events

NASA Astrophysics Data System (ADS)

Kervalishvili, Guram; Lühr, Hermann

2017-04-01

In this study we investigate the relationships of various IT parameters with the intensity of vertical ion flow. Our study area is the ionospheric cusp region in the northern hemisphere. The approach uses superposed epoch analysis (SEA) method, centered alternately on peaks of the three different variables: neutral density enhancement, vertical plasma flow, and electron temperature. Further parameters included are large-scale field-aligned currents (LSFACs) and thermospheric zonal wind velocity profiles over magnetic latitude (MLat), which are centered at the event time and location. The dependence on the interplanetary magnetic field (IMF) By component orientation and the local (Lloyd) season is of particular interest. Our investigations are based on CHAMP and DMSP (F13 and F15) satellite observations and the OMNI online database collected during the years 2002-2007. The three Lloyd seasons of 130 days each are defined as follows: local winter (1 January ± 65 days), combined equinoxes (1 April and 1 October ± 32 days), and local summer (1 July ± 65 days). A period of 130 days corresponds to the time needed by CHAMP to sample all local times. The SEA MLat profiles with respect to neutral density enhancement and vertical plasma flow peaks show no significant but only slight (decreasing towards local summer) seasonal variations for both IMF By orientations. The latitude profiles of median LSFACs show a clear dependence on the IMF By orientation. As expected, the maximum and minimum values of LSFAC amplitudes are increasing towards local summer for both IMF By signs. With respect to zero epoch latitude, FAC peaks appear equatorward (negative MLat) related to Region 1 (R1) and poleward (positive MLat) to Region 0 (R0) FACs. However, there is an imbalance between the amplitudes of LSFACs, depending on the current latitude. R1 currents are systematically stronger than R0 FACs. A somewhat different distribution of density enhancements and large-scale FACs emerges when the SEA is centered on electron temperature peaks. As expected, the background electron temperature increases towards summer and shows no dependence on the IMF By orientation. In contrast to the previous sorting the mass density enhancement shows a dependence on the IMF By sign and increases towards local summer in case of IMF By<0. As before LSFAC peak values are increasing towards local summer, but there is no clear latitudinal profile of upward and downward FACs. We think that intense precipitation of soft electrons (<100 eV) cause the electron temperature enhancement in the cusp region. But there is no direct dependence on the FAC intensity. But for neutral density enhancement and vertical plasma flow the combination of Joule heating and soft electron precipitation, causing electron temperature and conductivity enhancements, are required.

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.

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

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

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

2016-03-15

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

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

PubMed

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

2013-06-11

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

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

PubMed Central

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

2013-01-01

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

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.

Electron momentum density and band structure calculations of α- and β-GeTe

NASA Astrophysics Data System (ADS)

Vadkhiya, Laxman; Arora, Gunjan; Rathor, Ashish; Ahuja, B. L.

2011-12-01

We have measured isotropic experimental Compton profile of α-GeTe by employing high energy (662 keV) γ-radiation from a 137Cs isotope. To compare our experiment, we have also computed energy bands, density of states, electron momentum densities and Compton profiles of α- and β-phases of GeTe using the linear combination of atomic orbitals method. The electron momentum density is found to play a major role in understanding the topology of bands in the vicinity of the Fermi level. It is seen that the density functional theory (DFT) with generalised gradient approximation is relatively in better agreement with the experiment than the local density approximation and hybrid Hartree-Fock/DFT.

Method for local temperature measurement in a nanoreactor for in situ high-resolution electron microscopy.

PubMed

Vendelbo, S B; Kooyman, P J; Creemer, J F; Morana, B; Mele, L; Dona, P; Nelissen, B J; Helveg, S

2013-10-01

In situ high-resolution transmission electron microscopy (TEM) of solids under reactive gas conditions can be facilitated by microelectromechanical system devices called nanoreactors. These nanoreactors are windowed cells containing nanoliter volumes of gas at ambient pressures and elevated temperatures. However, due to the high spatial confinement of the reaction environment, traditional methods for measuring process parameters, such as the local temperature, are difficult to apply. To address this issue, we devise an electron energy loss spectroscopy (EELS) method that probes the local temperature of the reaction volume under inspection by the electron beam. The local gas density, as measured using quantitative EELS, is combined with the inherent relation between gas density and temperature, as described by the ideal gas law, to obtain the local temperature. Using this method we determined the temperature gradient in a nanoreactor in situ, while the average, global temperature was monitored by a traditional measurement of the electrical resistivity of the heater. The local gas temperatures had a maximum of 56 °C deviation from the global heater values under the applied conditions. The local temperatures, obtained with the proposed method, are in good agreement with predictions from an analytical model. Copyright © 2013 Elsevier B.V. All rights reserved.

The isotropic local Wigner-Seitz model: An accurate theoretical model for the quasi-free electron energy in fluids

NASA Astrophysics Data System (ADS)

Evans, Cherice; Findley, Gary L.

The quasi-free electron energy V0 (ρ) is important in understanding electron transport through a fluid, as well as for modeling electron attachment reactions in fluids. Our group has developed an isotropic local Wigner-Seitz model that allows one to successfully calculate the quasi-free electron energy for a variety of atomic and molecular fluids from low density to the density of the triple point liquid with only a single adjustable parameter. This model, when coupled with the quasi-free electron energy data and the thermodynamic data for the fluids, also can yield optimized intermolecular potential parameters and the zero kinetic energy electron scattering length. In this poster, we give a review of the isotropic local Wigner-Seitz model in comparison to previous theoretical models for the quasi-free electron energy. All measurements were performed at the University of Wisconsin Synchrotron Radiation Center. This work was supported by a Grants from the National Science Foundation (NSF CHE-0956719), the Petroleum Research Fund (45728-B6 and 5-24880), the Louisiana Board of Regents Support Fund (LEQSF(2006-09)-RD-A33), and the Professional Staff Congress City University of New York.

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

Ullrich, C. A.; Kohn, W.

An electron density distribution n(r) which can be represented by that of a single-determinant ground state of noninteracting electrons in an external potential v(r) is called pure-state v -representable (P-VR). Most physical electronic systems are P-VR. Systems which require a weighted sum of several such determinants to represent their density are called ensemble v -representable (E-VR). This paper develops formal Kohn-Sham equations for E-VR physical systems, using the appropriate coupling constant integration. It also derives local density- and generalized gradient approximations, and conditions and corrections specific to ensembles.

Localization of nuclear subunits of cyclic AMP-dependent protein kinase by the immunocolloidal gold method

PubMed Central

1985-01-01

An immunocolloidal gold electron microscopy method is described allowing the ultrastructural localization and quantitation of the regulatory subunits RI and RII and the catalytic subunit C of cAMP- dependent protein kinase. Using a postembedding indirect immunogold labeling procedure that employs specific antisera, the catalytic and regulatory subunits were localized in electron-dense regions of the nucleus and in cytoplasmic areas with a minimum of nonspecific staining. Antigenic domains were localized in regions of the heterochromatin, nucleolus, interchromatin granules, and in the endoplasmic reticulum of different cell types, such as rat hepatocytes, ovarian granulosa cells, and spermatogonia, as well as cultured H4IIE hepatoma cells. Morphometric quantitation of the relative staining density of nuclear antigens indicated a marked modulation of the number of subunits per unit area under various physiologic conditions. For instance, following partial hepatectomy in rats, the staining density of the nuclear RI and C subunits was markedly increased 16 h after surgery. Glucagon treatment of rats increased the staining density of only the nuclear catalytic subunit. Dibutyryl cAMP treatment of H4IIE hepatoma cells led to a marked increase in the nuclear staining density of all three subunits of cAMP-dependent protein kinase. These studies demonstrate that specific antisera against cAMP-dependent protein kinase subunits may be used in combination with immunogold electron microscopy to identify the ultrastructural location of the subunits and to provide a semi-quantitative estimate of their relative cellular density. PMID:2993318

Dependence of mobility on shallow localized gap states in single-crystal organic field-effect-transistors

NASA Astrophysics Data System (ADS)

Butko, V. Y.; So, W.; Lang, D. V.; Chi, X.; Lashley, J. C.; Ramirez, A. P.

2009-12-01

In order to optimize the performance of molecular organic electronic devices it is important to study the intermolecular density of states and charge transport mechanisms in the environment of crystalline organic material. Using this approach in Field Effect Transistors (FETs) we show that material purification improves carrier mobility and decreases density of the deep localized electronic state. We also report a general exponential energy dependence of the density of localized states in a vicinity of the mobility edge (Fermi energies up to ∼7 times higher than the thermal energy (kT)) in a variety of the extensively purified molecular organic crystal FETs. This observation and the low activation energy of the order of ∼kT suggest that molecular structural misplacements of the sizes that are comparable with thermal molecular modes rather than impurity deep traps play a role in formation of these shallow states. We find that the charge carrier mobility in the FET nanochannels, μeff, is parameterized by two factors, the free-carrier mobility, μ0, and the ratio of the free carrier density to the total carrier density induced by gate bias. Crystalline FETs fabricated from rubrene, pentacene, and tetracene have a high free-carrier mobility, μ0∼50 cm2/Vs, at 300 K with lower device μeff dominated by localized shallow gap states. This relationship suggests that further improvements in electronic performance could be possible with enhanced device quality.

Particle-in-cell modeling of laser Thomson scattering in low-density plasmas at elevated laser intensities

NASA Astrophysics Data System (ADS)

Powis, Andrew T.; Shneider, Mikhail N.

2018-05-01

Incoherent Thomson scattering is a non-intrusive technique commonly used for measuring local plasma density. Within low-density, low-temperature plasmas and for sufficient laser intensity, the laser may perturb the local electron density via the ponderomotive force, causing the diagnostic to become intrusive and leading to erroneous results. A theoretical model for this effect is validated numerically via kinetic simulations of a quasi-neutral plasma using the particle-in-cell technique.

Imaging of the outer valence orbitals of CO by electron momentum spectroscopy — Comparison with high level MRSD-CI and DFT calculations

NASA Astrophysics Data System (ADS)

Fan, X. W.; Chen, X. J.; Zhou, S. J.; Zheng, Y.; Brion, C. E.; Frey, R.; Davidson, E. R.

1997-09-01

A newly constructed energy dispersive multichannel electron momentum spectrometer has been used to image the electron density of the outer valence orbitals of CO with high precision. Binding energy spectra are obtained at a coincidence energy resolution of 1.2 eV fwhm. The measured electron density profiles in momentum space for the outer valence orbitals of CO are compared with cross sections calculated using SCF wavefunctions with basis sets of varying complexity up to near-Hartree-Fock limit in quality. The effects of correlation and electronic relaxation on the calculated momentum profiles are investigated using large MRSD-CI calculations of the full ion-neutral overlap distributions, as well as large basis set DFT calculations with local and non-local (gradient corrected) functionals.

Optical-model potential for electron and positron elastic scattering by atoms

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

Salvat, Francesc

2003-07-01

An optical-model potential for systematic calculations of elastic scattering of electrons and positrons by atoms and positive ions is proposed. The electrostatic interaction is determined from the Dirac-Hartree-Fock self-consistent atomic electron density. In the case of electron projectiles, the exchange interaction is described by means of the local-approximation of Furness and McCarthy. The correlation-polarization potential is obtained by combining the correlation potential derived from the local density approximation with a long-range polarization interaction, which is represented by means of a Buckingham potential with an empirical energy-dependent cutoff parameter. The absorption potential is obtained from the local-density approximation, using the Born-Ochkurmore » approximation and the Lindhard dielectric function to describe the binary collisions with a free-electron gas. The strength of the absorption potential is adjusted by means of an empirical parameter, which has been determined by fitting available absolute elastic differential cross-section data for noble gases and mercury. The Dirac partial-wave analysis with this optical-model potential provides a realistic description of elastic scattering of electrons and positrons with energies in the range from {approx}100 eV up to {approx}5 keV. At higher energies, correlation-polarization and absorption corrections are small and the usual static-exchange approximation is sufficiently accurate for most practical purposes.« less

Self-interaction-corrected local-spin-density calculations for rare earth materials

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

Svane, A.; Temmerman, W.M.; Szotek, Z.

2000-04-20

The ab initio self-interaction-corrected (SIC) local-spin-density (LSD) approximation is discussed with emphasis on the ability to describe localized f-electron states in rare earth solids. Two methods for minimizing the SIC-LSD total energy functional are discussed, one using a unified Hamiltonian for all electron states, thus having the advantages of Bloch's theorem, the other one employing an iterative scheme in real space. Results for cerium and cerium compounds as well as other rare earths are presented. For the cerium compounds the onset of f-electron delocalization can be accurately described, including the intricate isostructural phase transitions in elemental cerium and CeP. Inmore » Pr and Sm the equilibrium lattice constant and zero temperature equation of state is greatly improved in comparison with the LSD results.« less

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

NASA Astrophysics Data System (ADS)

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

2018-05-01

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

Accuracy of ab initio electron correlation and electron densities in vanadium dioxide

DOE PAGES

Kylänpää, Ilkka; Balachandran, Janakiraman; Ganesh, Panchapakesan; ...

2017-11-27

Here, diffusion quantum Monte Carlo results are used as a reference to analyze properties related to phase stability and magnetism in vanadium dioxide computed with various formulations of density functional theory. We introduce metrics related to energetics, electron densities and spin densities that give us insight on both local and global variations in the antiferromagnetic M1 and R phases. Importantly, these metrics can address contributions arising from the challenging description of the 3d orbital physics in this material. We observe that the best description of energetics between the structural phases does not correspond to the best accuracy in the charge density, which is consistent with observations made recently by Medvedev et~al. in the context of isolated atoms. However, we do find evidence that an accurate spin density connects to correct energetic ordering of different magnetic states in VOmore » $$_2$$, although local, semilocal, and meta-GGA functionals tend to erroneously favor demagnetization of the vanadium sites. The recently developed SCAN functional stands out as remaining nearly balanced in terms of magnetization across the M1-R transition and correctly predicting the ground state crystal structure. In addition to ranking current density functionals, our reference energies and densities serve as important benchmarks for future functional development.« less

Accuracy of ab initio electron correlation and electron densities in vanadium dioxide

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

Kylänpää, Ilkka; Balachandran, Janakiraman; Ganesh, Panchapakesan

Here, diffusion quantum Monte Carlo results are used as a reference to analyze properties related to phase stability and magnetism in vanadium dioxide computed with various formulations of density functional theory. We introduce metrics related to energetics, electron densities and spin densities that give us insight on both local and global variations in the antiferromagnetic M1 and R phases. Importantly, these metrics can address contributions arising from the challenging description of the 3d orbital physics in this material. We observe that the best description of energetics between the structural phases does not correspond to the best accuracy in the charge density, which is consistent with observations made recently by Medvedev et~al. in the context of isolated atoms. However, we do find evidence that an accurate spin density connects to correct energetic ordering of different magnetic states in VOmore » $$_2$$, although local, semilocal, and meta-GGA functionals tend to erroneously favor demagnetization of the vanadium sites. The recently developed SCAN functional stands out as remaining nearly balanced in terms of magnetization across the M1-R transition and correctly predicting the ground state crystal structure. In addition to ranking current density functionals, our reference energies and densities serve as important benchmarks for future functional development.« less

Singlet and triplet excitons and charge polarons in cycloparaphenylenes. A density functional theory study

DOE PAGES

Liu, Jin; Adamska, Lyudmyla; Doorn, Stephen K.; ...

2015-05-14

Conformational structure and the electronic properties of various electronic excitations in cycloparaphenylenes (CPPs) are calculated using hybrid Density Functional Theory (DFT). The results demonstrate that wavefunctions of singlet and triplet excitons as well as the positive and negative polarons remain fully delocalized in CPPs. In contrast, these excitations in larger CPP molecules become localized on several phenyl rings, which are locally planarized, while the undeformed ground state geometry is preserved on the rest of the hoop. As evidenced by the measurements of bond-length alternation and dihedral angles, localized regions show stronger hybridization between neighboring bonds and thus enhanced electronic communication.more » This effect is even more significant in the smaller hoops, where phenyl rings have strong quinoid character in the ground state. Thus, upon excitation, electron–phonon coupling leads to the self-trapping of the electronic wavefunction and release of energy from fractions of an eV up to two eVs, depending on the type of excitation and the size of the hoop. The impact of such localization on electronic and optical properties of CPPs is systematically investigated and compared with the available experimental measurements.« less

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

NASA Astrophysics Data System (ADS)

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

2018-06-01

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

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.

Investigation on the electron flux to the wall in the VENUS ion source

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

Thuillier, T.; Angot, J.; Benitez, J. Y.

The long-term operation of high charge state electron cyclotron resonance ion sources fed with high microwave power has caused damage to the plasma chamber wall in several laboratories. Porosity, or a small hole, can be progressively created in the chamber wall which can destroy the plasma chamber over a few year time scale. Here, a burnout of the VENUS plasma chamber is investigated in which the hole formation in relation to the local hot electron power density is studied. First, the results of a simple model assuming that hot electrons are fully magnetized and strictly following magnetic field lines aremore » presented. The model qualitatively reproduces the experimental traces left by the plasma on the wall. However, it is too crude to reproduce the localized electron power density for creating a hole in the chamber wall. Second, the results of a Monte Carlo simulation, following a population of scattering hot electrons, indicate a localized high power deposited to the chamber wall consistent with the hole formation process. Finally, a hypervapotron cooling scheme is proposed to mitigate the hole formation in electron cyclotron resonance plasma chamber wall.« less

Investigation on the electron flux to the wall in the VENUS ion source

DOE PAGES

Thuillier, T.; Angot, J.; Benitez, J. Y.; ...

2015-12-01

The long-term operation of high charge state electron cyclotron resonance ion sources fed with high microwave power has caused damage to the plasma chamber wall in several laboratories. Porosity, or a small hole, can be progressively created in the chamber wall which can destroy the plasma chamber over a few year time scale. Here, a burnout of the VENUS plasma chamber is investigated in which the hole formation in relation to the local hot electron power density is studied. First, the results of a simple model assuming that hot electrons are fully magnetized and strictly following magnetic field lines aremore » presented. The model qualitatively reproduces the experimental traces left by the plasma on the wall. However, it is too crude to reproduce the localized electron power density for creating a hole in the chamber wall. Second, the results of a Monte Carlo simulation, following a population of scattering hot electrons, indicate a localized high power deposited to the chamber wall consistent with the hole formation process. Finally, a hypervapotron cooling scheme is proposed to mitigate the hole formation in electron cyclotron resonance plasma chamber wall.« less

Investigation on the electron flux to the wall in the VENUS ion source

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

Thuillier, T., E-mail: thuillier@lpsc.in2p3.fr; Angot, J.; Benitez, J. Y.

The long-term operation of high charge state electron cyclotron resonance ion sources fed with high microwave power has caused damage to the plasma chamber wall in several laboratories. Porosity, or a small hole, can be progressively created in the chamber wall which can destroy the plasma chamber over a few year time scale. A burnout of the VENUS plasma chamber is investigated in which the hole formation in relation to the local hot electron power density is studied. First, the results of a simple model assuming that hot electrons are fully magnetized and strictly following magnetic field lines are presented.more » The model qualitatively reproduces the experimental traces left by the plasma on the wall. However, it is too crude to reproduce the localized electron power density for creating a hole in the chamber wall. Second, the results of a Monte Carlo simulation, following a population of scattering hot electrons, indicate a localized high power deposited to the chamber wall consistent with the hole formation process. Finally, a hypervapotron cooling scheme is proposed to mitigate the hole formation in electron cyclotron resonance plasma chamber wall.« less

Fast probe of local electronic states in nanostructures utilizing a single-lead quantum dot

PubMed Central

Otsuka, Tomohiro; Amaha, Shinichi; Nakajima, Takashi; Delbecq, Matthieu R.; Yoneda, Jun; Takeda, Kenta; Sugawara, Retsu; Allison, Giles; Ludwig, Arne; Wieck, Andreas D.; Tarucha, Seigo

2015-01-01

Transport measurements are powerful tools to probe electronic properties of solid-state materials. To access properties of local electronic states in nanostructures, such as local density of states, electronic distribution and so on, micro-probes utilizing artificial nanostructures have been invented to perform measurements in addition to those with conventional macroscopic electronic reservoirs. Here we demonstrate a new kind of micro-probe: a fast single-lead quantum dot probe, which utilizes a quantum dot coupled only to the target structure through a tunneling barrier and fast charge readout by RF reflectometry. The probe can directly access the local electronic states with wide bandwidth. The probe can also access more electronic states, not just those around the Fermi level, and the operations are robust against bias voltages and temperatures. PMID:26416582

Constructing diabatic states from adiabatic states: Extending generalized Mulliken-Hush to multiple charge centers with Boys localization

NASA Astrophysics Data System (ADS)

Subotnik, Joseph E.; Yeganeh, Sina; Cave, Robert J.; Ratner, Mark A.

2008-12-01

This article shows that, although Boys localization is usually applied to single-electron orbitals, the Boys method itself can be applied to many electron molecular states. For the two-state charge-transfer problem, we show analytically that Boys localization yields the same charge-localized diabatic states as those found by generalized Mulliken-Hush theory. We suggest that for future work in electron transfer, where systems have more than two charge centers, one may benefit by using a variant of Boys localization to construct diabatic potential energy surfaces and extract electronic coupling matrix elements. We discuss two chemical examples of Boys localization and propose a generalization of the Boys algorithm for creating diabatic states with localized spin density that should be useful for Dexter triplet-triplet energy transfer.

Constructing diabatic states from adiabatic states: extending generalized Mulliken-Hush to multiple charge centers with boys localization.

PubMed

Subotnik, Joseph E; Yeganeh, Sina; Cave, Robert J; Ratner, Mark A

2008-12-28

This article shows that, although Boys localization is usually applied to single-electron orbitals, the Boys method itself can be applied to many electron molecular states. For the two-state charge-transfer problem, we show analytically that Boys localization yields the same charge-localized diabatic states as those found by generalized Mulliken-Hush theory. We suggest that for future work in electron transfer, where systems have more than two charge centers, one may benefit by using a variant of Boys localization to construct diabatic potential energy surfaces and extract electronic coupling matrix elements. We discuss two chemical examples of Boys localization and propose a generalization of the Boys algorithm for creating diabatic states with localized spin density that should be useful for Dexter triplet-triplet energy transfer.

Electron-cyclotron wave scattering by edge density fluctuations in ITER

NASA Astrophysics Data System (ADS)

Tsironis, Christos; Peeters, Arthur G.; Isliker, Heinz; Strintzi, Dafni; Chatziantonaki, Ioanna; Vlahos, Loukas

2009-11-01

The effect of edge turbulence on the electron-cyclotron wave propagation in ITER is investigated with emphasis on wave scattering, beam broadening, and its influence on localized heating and current drive. A wave used for electron-cyclotron current drive (ECCD) must cross the edge of the plasma, where density fluctuations can be large enough to bring on wave scattering. The scattering angle due to the density fluctuations is small, but the beam propagates over a distance of several meters up to the resonance layer and even small angle scattering leads to a deviation of several centimeters at the deposition location. Since the localization of ECCD is crucial for the control of neoclassical tearing modes, this issue is of great importance to the ITER design. The wave scattering process is described on the basis of a Fokker-Planck equation, where the diffusion coefficient is calculated analytically as well as computed numerically using a ray tracing code.

Temporal Behavior of the Ionospheric Electron Density at Low Latitudes: First Glimpse

NASA Astrophysics Data System (ADS)

Gjerloev, J. W.; Humberset, B. K.; Gonzalez, S. A.; Garnett Marques Brum, C.

2013-12-01

In this paper we address the spatiotemporal characteristics of the electron density at 150 km altitude in the low latitude ionosphere above the Arecibo Observatory. We utilize a new pointing mode that allows us to probe the same volume in the ionosphere for a continuous period of approximately 25 min. or more. The ISR profiles have 150 m range resolution and samples have a 10-second time resolution; we probed 60 individual regions uniformly spaced in local times and covering the full 24 hours. For each time series we determine the total derivative of the electron density using a narrow Hanning bandpass filter that allow us to determine the variability at different frequencies. This is done for each of the 60 local time regions. We further compare to widely used static statistical models and test their underlying assumption: Dynamics can be ignored.

Electronic transport in disordered MoS2 nanoribbons

NASA Astrophysics Data System (ADS)

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

2017-01-01

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

Accuracy of ab initio electron correlation and electron densities in vanadium dioxide

NASA Astrophysics Data System (ADS)

Kylänpää, Ilkka; Balachandran, Janakiraman; Ganesh, Panchapakesan; Heinonen, Olle; Kent, Paul R. C.; Krogel, Jaron T.

2017-11-01

Diffusion quantum Monte Carlo results are used as a reference to analyze properties related to phase stability and magnetism in vanadium dioxide computed with various formulations of density functional theory. We introduce metrics related to energetics, electron densities and spin densities that give us insight on both local and global variations in the antiferromagnetic M1 and R phases. Importantly, these metrics can address contributions arising from the challenging description of the 3 d orbital physics in this material. We observe that the best description of energetics between the structural phases does not correspond to the best accuracy in the charge density, which is consistent with observations made recently by Medvedev et al. [Science 355, 371 (2017), 10.1126/science.aag0410] in the context of isolated atoms. However, we do find evidence that an accurate spin density connects to correct energetic ordering of different magnetic states in VO2, although local, semilocal, and meta-GGA functionals tend to erroneously favor demagnetization of the vanadium sites. The recently developed SCAN functional stands out as remaining nearly balanced in terms of magnetization across the M1-R transition and correctly predicting the ground state crystal structure. In addition to ranking current density functionals, our reference energies and densities serve as important benchmarks for future functional development. With our reference data, the accuracy of both the energy and the electron density can be monitored simultaneously, which is useful for functional development. So far, this kind of detailed high accuracy reference data for correlated materials has been absent from the literature.

Supercomputer modelling of an electronic structure for KCl nanocrystal with edge dislocation with the use of semiempirical and nonempirical models

NASA Astrophysics Data System (ADS)

Timoshenko, Yu K.; Shunina, V. A.; Shashkin, A. I.

2018-03-01

In the present work we used semiempirical and non-empirical models for electronic states of KCl nanocrystal containing edge dislocation for comparison of the obtained results. Electronic levels and local densities of states were calculated. As a result we found a reasonable qualitative correlation of semiempirical and non-empirical results. Using the results of computer modelling we discuss the problem of localization of electronic states near the line of edge dislocation.

A real-space stochastic density matrix approach for density functional electronic structure.

PubMed

Beck, Thomas L

2015-12-21

The recent development of real-space grid methods has led to more efficient, accurate, and adaptable approaches for large-scale electrostatics and density functional electronic structure modeling. With the incorporation of multiscale techniques, linear-scaling real-space solvers are possible for density functional problems if localized orbitals are used to represent the Kohn-Sham energy functional. These methods still suffer from high computational and storage overheads, however, due to extensive matrix operations related to the underlying wave function grid representation. In this paper, an alternative stochastic method is outlined that aims to solve directly for the one-electron density matrix in real space. In order to illustrate aspects of the method, model calculations are performed for simple one-dimensional problems that display some features of the more general problem, such as spatial nodes in the density matrix. This orbital-free approach may prove helpful considering a future involving increasingly parallel computing architectures. Its primary advantage is the near-locality of the random walks, allowing for simultaneous updates of the density matrix in different regions of space partitioned across the processors. In addition, it allows for testing and enforcement of the particle number and idempotency constraints through stabilization of a Feynman-Kac functional integral as opposed to the extensive matrix operations in traditional approaches.

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

NASA Astrophysics Data System (ADS)

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

2017-08-01

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

Theoretical study of hydrated copper(II) interactions with guanine: a computational density functional theory study.

PubMed

Pavelka, Matej; Shukla, Manoj K; Leszczynski, Jerzy; Burda, Jaroslav V

2008-01-17

Optimization of the hydrated Cu(II)(N7-guanine) structures revealed a number of minima on the potential energy surface. For selected structures, energy decompositions together with the determination of electronic properties (partial charges and electron spin densities) were performed. In the complexes of guanine with the bare copper cation and that with the monoaqua ligated cation, an electron transfer from guanine to Cu(II) was observed, resulting in a Cu(I)-guanine(+) type of complex. Conformers with two aqua ligands are borderline systems characterized by a Cu partial charge of +0.7e and a similar value of the spin density (0.6e) localized on guanine. When tetracoordination of copper was achieved, only then the prevailing electron spin density is unambiguously localized on copper. The energetic preference of diaqua-Cu-(N7,O6-guanine) over triaqua-Cu-(N7-guanine) was found for the four-coordinate structures. However, the energy difference between these two conformations decreases with the number of water molecules present in the systems, and in complexes with five water molecules this preference is preserved only at DeltaG level where thermal and entropy terms are included.

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.

Density functional theory calculations of the water interactions with ZrO2 nanoparticles Y2O3 doped

NASA Astrophysics Data System (ADS)

Subhoni, Mekhrdod; Kholmurodov, Kholmirzo; Doroshkevich, Aleksandr; Asgerov, Elmar; Yamamoto, Tomoyuki; Lyubchyk, Andrei; Almasan, Valer; Madadzada, Afag

2018-03-01

Development of a new electricity generation techniques is one of the most relevant tasks, especially nowadays under conditions of extreme growth in energy consumption. The exothermic heterogeneous electrochemical energy conversion to the electric energy through interaction of the ZrO2 based nanopowder system with atmospheric moisture is one of the ways of electric energy obtaining. The questions of conversion into the electric form of the energy of water molecules adsorption in 3 mol% Y2O3 doped ZrO2 nanopowder systems were investigated using the density functional theory calculations. The density functional theory calculations has been realized as in the Kohn-Sham formulation, where the exchange-correlation potential is approximated by a functional of the electronic density. The electronic density, total energy and band structure calculations are carried out using the all-electron, full potential, linear augmented plane wave method of the electronic density and related approximations, i.e. the local density, the generalized gradient and their hybrid approximations.

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

Modelling charge transfer reactions with the frozen density embedding formalism.

PubMed

Pavanello, Michele; Neugebauer, Johannes

2011-12-21

The frozen density embedding (FDE) subsystem formulation of density-functional theory is a useful tool for studying charge transfer reactions. In this work charge-localized, diabatic states are generated directly with FDE and used to calculate electronic couplings of hole transfer reactions in two π-stacked nucleobase dimers of B-DNA: 5'-GG-3' and 5'-GT-3'. The calculations rely on two assumptions: the two-state model, and a small differential overlap between donor and acceptor subsystem densities. The resulting electronic couplings agree well with benchmark values for those exchange-correlation functionals that contain a high percentage of exact exchange. Instead, when semilocal GGA functionals are used the electronic couplings are grossly overestimated.

Electronic structure and normal vibrations of the 1-ethyl-3-methylimidazolium ethyl sulfate ion pair.

PubMed

Dhumal, Nilesh R; Kim, Hyung J; Kiefer, Johannes

2011-04-21

Electronic and structural properties of the ion pair 1-ethyl-3-methylimidazolium ethyl sulfate are studied using density functional methods. Three locally stable conformers of the ion pair complex are considered to analyze molecular interactions between its cation and anion. Manifestations of these interactions in the vibrational spectra are discussed and compared with experimental IR and Raman spectroscopy data. NBO analysis and difference electron density coupled with molecular electron density topography are used to interpret the frequency shifts of the normal vibrations of the ion pair, compared to the free anion and cation. Excitation energies of low-lying singlet excited states of the conformers are also studied. The density functional theory results are found to be in a reasonable agreement with experimental UV/vis absorption spectra.

Quantum melting of a two-dimensional Wigner crystal

NASA Astrophysics Data System (ADS)

Dolgopolov, V. T.

2017-10-01

The paper reviews theoretical predictions about the behavior of two-dimensional low-density electron systems at nearly absolute zero temperatures, including the formation of an electron (Wigner) crystal, crystal melting at a critical electron density, and transitions between crystal modifications in more complex (for example, two-layer) systems. The paper presents experimental results obtained from real two-dimensional systems in which the nonconducting (solid) state of the electronic system with indications of collective localization is actually realized. Experimental methods for detecting a quantum liquid-solid phase interface are discussed.

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).

Precision Electron Density Measurements in the SSX MHD Wind Tunnel

NASA Astrophysics Data System (ADS)

Suen-Lewis, Emma M.; Barbano, Luke J.; Shrock, Jaron E.; Kaur, Manjit; Schaffner, David A.; Brown, Michael R.

2017-10-01

We characterize fluctuations of the line averaged electron density of Taylor states produced by the magnetized coaxial plasma gun of the SSX device using a 632.8 nm HeNe laser interferometer. The analysis method uses the electron density dependence of the refractive index of the plasma to determine the electron density of the Taylor states. Typical magnetic field and density values in the SSX device approach about B ≅ 0.3 T and n = 0 . 4 ×1016 cm-3 . Analysis is improved from previous density measurement methods by developing a post-processing method to remove relative phase error between interferometer outputs and to account for approximately linear phase drift due to low-frequency mechanical vibrations of the interferometer. Precision density measurements coupled with local measurements of the magnetic field will allow us to characterize the wave composition of SSX plasma via density vs. magnetic field correlation analysis, and compare the wave composition of SSX plasma with that of the solar wind. Preliminary results indicate that density and magnetic field appear negatively correlated. Work supported by DOE ARPA-E ALPHA program.

Spectral Quadrature method for accurate O ( N ) electronic structure calculations of metals and insulators

DOE PAGES

Pratapa, Phanisri P.; Suryanarayana, Phanish; Pask, John E.

2015-12-02

We present the Clenshaw–Curtis Spectral Quadrature (SQ) method for real-space O(N) Density Functional Theory (DFT) calculations. In this approach, all quantities of interest are expressed as bilinear forms or sums over bilinear forms, which are then approximated by spatially localized Clenshaw–Curtis quadrature rules. This technique is identically applicable to both insulating and metallic systems, and in conjunction with local reformulation of the electrostatics, enables the O(N) evaluation of the electronic density, energy, and atomic forces. The SQ approach also permits infinite-cell calculations without recourse to Brillouin zone integration or large supercells. We employ a finite difference representation in order tomore » exploit the locality of electronic interactions in real space, enable systematic convergence, and facilitate large-scale parallel implementation. In particular, we derive expressions for the electronic density, total energy, and atomic forces that can be evaluated in O(N) operations. We demonstrate the systematic convergence of energies and forces with respect to quadrature order as well as truncation radius to the exact diagonalization result. In addition, we show convergence with respect to mesh size to established O(N 3) planewave results. In conclusion, we establish the efficiency of the proposed approach for high temperature calculations and discuss its particular suitability for large-scale parallel computation.« less

Calibrations of the LHD Thomson scattering system

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

Yamada, I., E-mail: yamadai@nifs.ac.jp; Funaba, H.; Yasuhara, R.

2016-11-15

The Thomson scattering diagnostic systems are widely used for the measurements of absolute local electron temperatures and densities of fusion plasmas. In order to obtain accurate and reliable temperature and density data, careful calibrations of the system are required. We have tried several calibration methods since the second LHD experiment campaign in 1998. We summarize the current status of the calibration methods for the electron temperature and density measurements by the LHD Thomson scattering diagnostic system. Future plans are briefly discussed.

Calibrations of the LHD Thomson scattering system.

PubMed

Yamada, I; Funaba, H; Yasuhara, R; Hayashi, H; Kenmochi, N; Minami, T; Yoshikawa, M; Ohta, K; Lee, J H; Lee, S H

2016-11-01

The Thomson scattering diagnostic systems are widely used for the measurements of absolute local electron temperatures and densities of fusion plasmas. In order to obtain accurate and reliable temperature and density data, careful calibrations of the system are required. We have tried several calibration methods since the second LHD experiment campaign in 1998. We summarize the current status of the calibration methods for the electron temperature and density measurements by the LHD Thomson scattering diagnostic system. Future plans are briefly discussed.

Electronic Coupling Calculations for Bridge-Mediated Charge Transfer Using Constrained Density Functional Theory (CDFT) and Effective Hamiltonian Approaches at the Density Functional Theory (DFT) and Fragment-Orbital Density Functional Tight Binding (FODFTB) Level

DOE PAGES

Gillet, Natacha; Berstis, Laura; Wu, Xiaojing; ...

2016-09-09

In this paper, four methods to calculate charge transfer integrals in the context of bridge-mediated electron transfer are tested. These methods are based on density functional theory (DFT). We consider two perturbative Green's function effective Hamiltonian methods (first, at the DFT level of theory, using localized molecular orbitals; second, applying a tight-binding DFT approach, using fragment orbitals) and two constrained DFT implementations with either plane-wave or local basis sets. To assess the performance of the methods for through-bond (TB)-dominated or through-space (TS)-dominated transfer, different sets of molecules are considered. For through-bond electron transfer (ET), several molecules that were originally synthesizedmore » by Paddon-Row and co-workers for the deduction of electronic coupling values from photoemission and electron transmission spectroscopies, are analyzed. The tested methodologies prove to be successful in reproducing experimental data, the exponential distance decay constant and the superbridge effects arising from interference among ET pathways. For through-space ET, dedicated p-stacked systems with heterocyclopentadiene molecules were created and analyzed on the basis of electronic coupling dependence on donor-acceptor distance, structure of the bridge, and ET barrier height. The inexpensive fragment-orbital density functional tight binding (FODFTB) method gives similar results to constrained density functional theory (CDFT) and both reproduce the expected exponential decay of the coupling with donor-acceptor distances and the number of bridging units. Finally, these four approaches appear to give reliable results for both TB and TS ET and present a good alternative to expensive ab initio methodologies for large systems involving long-range charge transfers.« less

Electronic Coupling Calculations for Bridge-Mediated Charge Transfer Using Constrained Density Functional Theory (CDFT) and Effective Hamiltonian Approaches at the Density Functional Theory (DFT) and Fragment-Orbital Density Functional Tight Binding (FODFTB) Level

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

Gillet, Natacha; Berstis, Laura; Wu, Xiaojing

In this paper, four methods to calculate charge transfer integrals in the context of bridge-mediated electron transfer are tested. These methods are based on density functional theory (DFT). We consider two perturbative Green's function effective Hamiltonian methods (first, at the DFT level of theory, using localized molecular orbitals; second, applying a tight-binding DFT approach, using fragment orbitals) and two constrained DFT implementations with either plane-wave or local basis sets. To assess the performance of the methods for through-bond (TB)-dominated or through-space (TS)-dominated transfer, different sets of molecules are considered. For through-bond electron transfer (ET), several molecules that were originally synthesizedmore » by Paddon-Row and co-workers for the deduction of electronic coupling values from photoemission and electron transmission spectroscopies, are analyzed. The tested methodologies prove to be successful in reproducing experimental data, the exponential distance decay constant and the superbridge effects arising from interference among ET pathways. For through-space ET, dedicated p-stacked systems with heterocyclopentadiene molecules were created and analyzed on the basis of electronic coupling dependence on donor-acceptor distance, structure of the bridge, and ET barrier height. The inexpensive fragment-orbital density functional tight binding (FODFTB) method gives similar results to constrained density functional theory (CDFT) and both reproduce the expected exponential decay of the coupling with donor-acceptor distances and the number of bridging units. Finally, these four approaches appear to give reliable results for both TB and TS ET and present a good alternative to expensive ab initio methodologies for large systems involving long-range charge transfers.« less

Electronic Coupling Calculations for Bridge-Mediated Charge Transfer Using Constrained Density Functional Theory (CDFT) and Effective Hamiltonian Approaches at the Density Functional Theory (DFT) and Fragment-Orbital Density Functional Tight Binding (FODFTB) Level.

PubMed

Gillet, Natacha; Berstis, Laura; Wu, Xiaojing; Gajdos, Fruzsina; Heck, Alexander; de la Lande, Aurélien; Blumberger, Jochen; Elstner, Marcus

2016-10-11

In this article, four methods to calculate charge transfer integrals in the context of bridge-mediated electron transfer are tested. These methods are based on density functional theory (DFT). We consider two perturbative Green's function effective Hamiltonian methods (first, at the DFT level of theory, using localized molecular orbitals; second, applying a tight-binding DFT approach, using fragment orbitals) and two constrained DFT implementations with either plane-wave or local basis sets. To assess the performance of the methods for through-bond (TB)-dominated or through-space (TS)-dominated transfer, different sets of molecules are considered. For through-bond electron transfer (ET), several molecules that were originally synthesized by Paddon-Row and co-workers for the deduction of electronic coupling values from photoemission and electron transmission spectroscopies, are analyzed. The tested methodologies prove to be successful in reproducing experimental data, the exponential distance decay constant and the superbridge effects arising from interference among ET pathways. For through-space ET, dedicated π-stacked systems with heterocyclopentadiene molecules were created and analyzed on the basis of electronic coupling dependence on donor-acceptor distance, structure of the bridge, and ET barrier height. The inexpensive fragment-orbital density functional tight binding (FODFTB) method gives similar results to constrained density functional theory (CDFT) and both reproduce the expected exponential decay of the coupling with donor-acceptor distances and the number of bridging units. These four approaches appear to give reliable results for both TB and TS ET and present a good alternative to expensive ab initio methodologies for large systems involving long-range charge transfers.

Local ionospheric electron density reconstruction from simultaneous ground-based GNSS and ionosonde measurements

NASA Astrophysics Data System (ADS)

Stankov, S. M.; Warnant, R.; Stegen, K.

2009-04-01

The purpose of the LIEDR (Local Ionospheric Electron Density Reconstruction) system is to acquire and process data from simultaneous ground-based GNSS TEC and digital ionosonde measurements, and subsequently to deduce the vertical electron density distribution in the local ionosphere. LIEDR is primarily designed to operate in real time for service applications, and, if sufficient data from solar and geomagnetic observations are available, to provide short-term forecast as well. For research applications and further development of the system, a post-processing mode of operation is also envisaged. In essence, the reconstruction procedure consists in the following. The high-precision ionosonde measurements are used for directly obtaining the bottom part of the electron density profile. The ionospheric profiler for the lower side (i.e. below the density peak height, hmF2) is based on the Epstein layer functions using the known values of the critical frequencies, foF2 and foE, and the propagation factor, M3000F2. The corresponding bottom-side part of the total electron content is calculated from this profile and is then subtracted from the GPS TEC value in order to obtain the unknown portion of the TEC in the upper side (i.e. above the hmF2). Ionosonde data, together with the simultaneously-measured TEC and empirically obtained O+/H+ ion transition level values, are all required for the determination of the topside electron density scale height. The topside electron density is considered as a sum of the constituent oxygen and hydrogen ion densities with unknown vertical scale heights. The latter are calculated by solving a system of transcendental equations that arise from the incorporation of a suitable ionospheric profiler (Chapman, Epstein, or Exponential) into formulae describing ionospheric conditions (plasma quasi-neutrality, ion transition level). Once the topside scale heights are determined, the construction of the vertical electron density distribution in the entire altitude range is a straightforward process. As a by-product of the described procedure, the value of the ionospheric slab thickness can be easily computed. To be able to provide forecast, additional information about the current solar and geomagnetic activity is needed. For the purpose, observations available in real time -- at the Royal Institute of Meteorology (RMI), the Royal Observatory of Belgium (ROB), and the US National Oceanic and Atmospheric Administration (NOAA) -- are used. Recently, a new hybrid model for estimating and predicting the local magnetic index K has been developed. This hybrid model has the advantage of using both, ground-based (geomagnetic field components) and space-based (solar wind parameters) measurements, which results in more reliable estimates of the level of geomagnetic activity - current and future. The described reconstruction procedure has been tested on actual measurements at the RMI Dourbes Geophysics Centre (coordinates: 50.1N, 4.6E) where a GPS receiver is collocated with a digital ionosonde (code: DB049, type: Lowell DGS 256). Currently, the nominal time resolution between two consecutive reconstructions is set to 15 minutes with a forecast horizon for each reconstruction of up to 60 minutes. Several applications are envisaged. For example, the ionospheric propagation delays can be estimated and corrected much easier if the electron density profile is available at a nearby location on a real-time basis. Also, both the input data and the reconstruction results can be used for validation purposes in ionospheric models, maps, and services. Recent studies suggest that such ionospheric monitoring systems can help research/services related to aircraft navigation, e.g. for development of the ‘ionospheric threat' methodology.

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.

Bottomside Ionospheric Electron Density Specification using Passive High Frequency Signals

NASA Astrophysics Data System (ADS)

Kaeppler, S. R.; Cosgrove, R. B.; Mackay, C.; Varney, R. H.; Kendall, E. A.; Nicolls, M. J.

2016-12-01

The vertical bottomside electron density profile is influenced by a variety of natural sources, most especially traveling ionospheric disturbances (TIDs). These disturbances cause plasma to be moved up or down along the local geomagnetic field and can strongly impact the propagation of high frequency radio waves. While the basic physics of these perturbations has been well studied, practical bottomside models are not well developed. We present initial results from an assimilative bottomside ionosphere model. This model uses empirical orthogonal functions based on the International Reference Ionosphere (IRI) to develop a vertical electron density profile, and features a builtin HF ray tracing function. This parameterized model is then perturbed to model electron density perturbations associated with TIDs or ionospheric gradients. Using the ray tracing feature, the model assimilates angle of arrival measurements from passive HF transmitters. We demonstrate the effectiveness of the model using angle of arrival data. Modeling results of bottomside electron density specification are compared against suitable ancillary observations to quantify accuracy of our model.

A unifying approach to lattice dynamical and electronic properties of solids

NASA Astrophysics Data System (ADS)

Falter, C.

1988-06-01

A unified analysis of lattice dynamical and electronic properties of solids with special emphasis on the interaction between electrons and phonons is presented. The article is roughly divided into two parts reflecting different points of view. The density response of the electrons provides the link between these parts. In the first part, the microscopic theory in terms of the density response in crystals is discussed. Relations are pointed out between the density response approach and the density functional theory. The latter is used for a representation of the exchange-correlation interaction and the microscopic force constants. Relevant methods, as recently proposed by various authors for the calculation of the density response in inhomogeneous solids are discussed. Particular attention is paid to the development of a renormalized response description. Applications of this method to lattice dynamical and electronic properties are presented. In the second part an alternative physical concept, the quasi-ion approach, is outlined. This concept is shown to provide a microscopic basis for electronic charge localization in crystals and proves the importance of the correlation between crystal symmetry and many-body effects. Is is derived that within linear response theory an appropriate decomposition of the valence charge density leads uniquely to a spatially localized density contribution at the individual ion which follows its motion rigidly. The composite consisting of this partial density and the ion core is taken to be an individual entity, denoted as quasi-ion, from which the crystal is built up. In a certain sense this is a generalization of Ziman's concept of neutral pseudo-atoms being approximately valid in simple metals. New insight into the bonding mechanism and charge relaxation processes is shown to follow from this concept. In particular, we discuss the covalent, ionic and metallic bonding mechanisms, using the localized picture provided by the partial densities, on the same basis. The quasi-ion approach is also applied to the calculation of phonon-induced charge density redistributions and to the construction of a simplified formulation of microscopic lattice dynamics. Investigations of the phonon dispersion for different bonding types are given within a rigid quasi-ion model and extensions of this model are outlined. Among other things, these calculations indicate that bonding dynamics of (covalent) molecules and crystals can be described by relative rotations of the quasi-ions under the condition of rotational invariance of the system. Finally, possible applications of the quasi-ion concept to an approximate formulation of anharmonic lattice dynamics and the interaction between electrons and phonons are discussed. A numerical investigation of this interaction is presented and compared with the results from the rigid-ion model. As a consequence of the quasi-ion concept a consistent calculation of the phonon dispersion, the electronic band structure and the electron-phonon interaction becomes possible.

Structural changes induced by lattice-electron interactions: SiO2 stishovite and FeTiO3 ilmenite.

PubMed

Yamanaka, Takamitsu

2005-09-01

The bright source and highly collimated beam of synchrotron radiation offers many advantages for single-crystal structure analysis under non-ambient conditions. The structure changes induced by the lattice-electron interaction under high pressure have been investigated using a diamond anvil pressure cell. The pressure dependence of electron density distributions around atoms is elucidated by a single-crystal diffraction study using deformation electron density analysis and the maximum entropy method. In order to understand the bonding electrons under pressure, diffraction intensity measurements of FeTiO3 ilmenite and gamma-SiO2 stishovite single crystals at high pressures were made using synchrotron radiation. Both diffraction studies describe the electron density distribution including bonding electrons and provide the effective charge of the cations. In both cases the valence electrons are more localized around the cations with increasing pressure. This is consistent with molecular orbital calculations, proving that the bonding electron density becomes smaller with pressure. The thermal displacement parameters of both samples are reduced with increasing pressure.

Comparison of incoherent scatter radar observations of SIMPLEX electron density depletion with SAMI2 and SAMI3 model results

NASA Astrophysics Data System (ADS)

Bhatt, A.; Huba, J. D.; Bernhardt, P. A.; Erickson, P. J.

2010-12-01

The Space Shuttle's Orbital Maneuvering System (OMS) engines have been used for active ionospheric modification experiments employing ground based ionospheric radars as diagnostic tools. These experiments initiated by the Naval Research Laboratory in 1995 have been scheduled as the Shuttle Ionospheric Modification with Pulsed Localized Exhaust or SIMPLEX through the US Dept. of Defense's Space Test Program. During 2009, two SIMPLEX experiments with the shuttles STS-119 and STS-128 were viewed by the Millstone Hill 440 MHz radar in Westford, MA operated by the MIT Haystack Observatory. The objectives of these experiments were to observe local ion-acoustic turbulence and the ionospheric density irregularities created by the exhaust injection across the magnetic field that present a Bragg scattering target for the radar. The exhaust also creates a depletion in the background electron density at F-region altitudes that persists for a relatively long time and is readily detected by an incoherent scatter radar. The OMS engine burns release 10 kg/s of H2O, CO2, H2, and N2 molecules that charge exchange with ambient O+ ions at the F region heights, producing molecular ions and the electron density depletion due to the recombination with the ambient electrons. 2009 was a year of deep solar minimum that saw the background electron density values 19% lower than were expected during a solar minimum. (Emmert et al., GRL, 2010). We believe that the long recovery time from density depletion in SIMPLEX experiments of 2009 may have a root in the unique nature of the deep solar minimum. The density whole production and recovery will be modeled using NRL SAMI2 and SAMI3 model and the results will be discussed along with the observations using the incoherent scatter radar.

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.

Local re-acceleration and a modified thick target model of solar flare electrons

NASA Astrophysics Data System (ADS)

Brown, J. C.; Turkmani, R.; Kontar, E. P.; MacKinnon, A. L.; Vlahos, L.

2009-12-01

Context: The collisional thick target model (CTTM) of solar hard X-ray (HXR) bursts has become an almost “standard model” of flare impulsive phase energy transport and radiation. However, it faces various problems in the light of recent data, particularly the high electron beam density and anisotropy it involves. Aims: We consider how photon yield per electron can be increased, and hence fast electron beam intensity requirements reduced, by local re-acceleration of fast electrons throughout the HXR source itself, after injection. Methods: We show parametrically that, if net re-acceleration rates due to e.g. waves or local current sheet electric (E) fields are a significant fraction of collisional loss rates, electron lifetimes, and hence the net radiative HXR output per electron can be substantially increased over the CTTM values. In this local re-acceleration thick target model (LRTTM) fast electron number requirements and anisotropy are thus reduced. One specific possible scenario involving such re-acceleration is discussed, viz, a current sheet cascade (CSC) in a randomly stressed magnetic loop. Results: Combined MHD and test particle simulations show that local E fields in CSCs can efficiently accelerate electrons in the corona and and re-accelerate them after injection into the chromosphere. In this HXR source scenario, rapid synchronisation and variability of impulsive footpoint emissions can still occur since primary electron acceleration is in the high Alfvén speed corona with fast re-acceleration in chromospheric CSCs. It is also consistent with the energy-dependent time-of-flight delays in HXR features. Conclusions: Including electron re-acceleration in the HXR source allows an LRTTM modification of the CTTM in which beam density and anisotropy are much reduced, and alleviates theoretical problems with the CTTM, while making it more compatible with radio and interplanetary electron numbers. The LRTTM is, however, different in some respects such as spatial distribution of atmospheric heating by fast electrons.

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.

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.

Rapid Loss of Radiation Belt Relativistic Electrons by EMIC Waves

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

Su, Zhenpeng; Gao, Zhonglei; Zheng, Huinan

How relativistic electrons are lost is an important question surrounding the complex dynamics of the Earth's outer radiation belt. Radial loss to the magnetopause and local loss to the atmosphere are two main competing paradigms. Here on the basis of the analysis of a radiation belt storm event on 27 February 2014, we present new evidence for the electromagnetic ion cyclotron (EMIC) wave-driven local precipitation loss of relativistic electrons in the heart of the outer radiation belt. During the main phase of this storm, the radial profile of relativistic electron phase space density was quasi-monotonic, qualitatively inconsistent with the predictionmore » of radial loss theory. The local loss at low L shells was required to prevent the development of phase space density peak resulting from the radial loss process at high L shells. The rapid loss of relativistic electrons in the heart of outer radiation belt was observed as a dip structure of the electron flux temporal profile closely related to intense EMIC waves. Our simulations further confirm that the observed EMIC waves within a quite limited longitudinal region were able to reduce the off-equatorially mirroring relativistic electron fluxes by up to 2 orders of magnitude within about 1.5 h.« less

Rapid Loss of Radiation Belt Relativistic Electrons by EMIC Waves

DOE PAGES

Su, Zhenpeng; Gao, Zhonglei; Zheng, Huinan; ...

2017-08-31

How relativistic electrons are lost is an important question surrounding the complex dynamics of the Earth's outer radiation belt. Radial loss to the magnetopause and local loss to the atmosphere are two main competing paradigms. Here on the basis of the analysis of a radiation belt storm event on 27 February 2014, we present new evidence for the electromagnetic ion cyclotron (EMIC) wave-driven local precipitation loss of relativistic electrons in the heart of the outer radiation belt. During the main phase of this storm, the radial profile of relativistic electron phase space density was quasi-monotonic, qualitatively inconsistent with the predictionmore » of radial loss theory. The local loss at low L shells was required to prevent the development of phase space density peak resulting from the radial loss process at high L shells. The rapid loss of relativistic electrons in the heart of outer radiation belt was observed as a dip structure of the electron flux temporal profile closely related to intense EMIC waves. Our simulations further confirm that the observed EMIC waves within a quite limited longitudinal region were able to reduce the off-equatorially mirroring relativistic electron fluxes by up to 2 orders of magnitude within about 1.5 h.« less

Ab-initio study on electronic properties of rocksalt SnAs

NASA Astrophysics Data System (ADS)

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

2018-05-01

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

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

NASA Astrophysics Data System (ADS)

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

2018-04-01

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

First-principles study of Al2Sm intermetallic compound on structural, mechanical properties and electronic structure

NASA Astrophysics Data System (ADS)

Lin, Jingwu; Wang, Lei; Hu, Zhi; Li, Xiao; Yan, Hong

2017-02-01

The structural, thermodynamic, mechanical and electronic properties of cubic Al2Sm intermetallic compound are investigated by the first-principles method on the basis of density functional theory. In light of the strong on-site Coulomb repulsion between the highly localized 4f electrons of Sm atoms, the local spin density approximation approach paired with additional Hubbard terms is employed to achieve appropriate results. Moreover, to examine the reliability of this study, the experimental value of lattice parameter is procured from the analysis of the TEM image and diffraction pattern of Al2Sm phase in the AZ31 alloy to verify the authenticity of the results originated from the computational method. The value of cohesive energy reveals Al2Sm to be a stable in absolute zero Kelvin. According to the stability criteria, the subject of this work is mechanically stable. Afterward, elastic moduli are deduced by performing Voigt-Reuss-Hill approximation. Furthermore, elastic anisotropy and anisotropy of sound velocity are discussed. Finally, the calculation of electronic density of states is implemented to explore the underlying mechanism of structural stability.

Measurement of electron density and electron temperature of a cascaded arc plasma using laser Thomson scattering compared to an optical emission spectroscopic approach

NASA Astrophysics Data System (ADS)

Yong, WANG; Cong, LI; Jielin, SHI; Xingwei, WU; Hongbin, DING

2017-11-01

As advanced linear plasma sources, cascaded arc plasma devices have been used to generate steady plasma with high electron density, high particle flux and low electron temperature. To measure electron density and electron temperature of the plasma device accurately, a laser Thomson scattering (LTS) system, which is generally recognized as the most precise plasma diagnostic method, has been established in our lab in Dalian University of Technology. The electron density has been measured successfully in the region of 4.5 × 1019 m-3 to 7.1 × 1020 m-3 and electron temperature in the region of 0.18 eV to 0.58 eV. For comparison, an optical emission spectroscopy (OES) system was established as well. The results showed that the electron excitation temperature (configuration temperature) measured by OES is significantly higher than the electron temperature (kinetic electron temperature) measured by LTS by up to 40% in the given discharge conditions. The results indicate that the cascaded arc plasma is recombining plasma and it is not in local thermodynamic equilibrium (LTE). This leads to significant error using OES when characterizing the electron temperature in a non-LTE plasma.

Observation of multi-channel non-local transport in J-TEXT plasmas

NASA Astrophysics Data System (ADS)

Shi, Yuejiang; Chen, Zhongyong; Yang, Zhoujun; Shi, Peng; Zhao, Kaijun; Diamond, Patrick H.; Kwon, JaeMin; Yan, Wei; Zhou, Hao; Pan, Xiaoming; Cheng, Zhifeng; Chen, Zhiping; Yang, SeongMoo; Zhang, Chi; Li, Da; Dong, Yunbo; Wang, Lu; Ding, YongHua; Liang, Yunfeng; Hahn, SangHee; Jhang, HoGun; Na, Yong-Su

2018-04-01

In cold pulse experiments in J-TEXT, not only are rapid electron temperature increases in the core observed, but also steep rises in the inner density are found. Moreover, some evidence of acceleration of the core toroidal rotation is also observed during the non-local transport process of electron temperature. These new findings of cold pulse experiments in J-TEXT suggest that turbulence spreading is a possible mechanism for the non-local transport dynamics.

Radio science electron density profiles of lunar ionosphere based on the service module of circumlunar return and reentry spacecraft

NASA Astrophysics Data System (ADS)

Wang, M.; Han, S.; Ping, J.; Tang, G.; Zhang, Q.

2017-09-01

The existence of lunar ionosphere has been under debate for a long time. Radio occultation experiments had been performed by both Luna 19/22 and SELENE missions and electron column density of lunar ionosphere was provided. The Apollo 14 mission also acquired the electron density with in situ measurements. But the results of these missions don't well-matched. In order to explore the lunar ionosphere, radio occultation with the service module of Chinese circumlunar return and reentry spacecraft has been performing. One coherent S-band and X-band radio signals were recorded by China deep space stations, and local correlation was adopted to compute carrier phases of both signals. Based on the above work, the electron density profiles of lunar ionosphere was obtained and analyzed.

First principles predictions of electronic and elastic properties of BaPb2As2 in the ThCr2Si2-type structure

NASA Astrophysics Data System (ADS)

Bourourou, Y.; Amari, S.; Yahiaoui, I. E.; Bouhafs, B.

2018-01-01

A first-principles approach is used to predicts the electronic and elastic properties of BaPb2As2 superconductor compound, using full-potential linearized augmented plane wave plus local orbitals (FP-L/APW+lo) scheme within the local density approximation LDA. The calculated equilibrium structural parameter a agree well with the experiment while the c/a ratio is far away from the experimental result. The band structure, density of states, together with the charge density and chemical bonding are discussed. The calculated elastic constants for our compound indicate that it is mechanically stable at ambient pressure. Polycrystalline elastic moduli (Young's, Bulk, shear Modulus and the Poisson's ratio) were calculated according to the Voigte-Reusse-Hill (VRH) average.

Modelling charge transfer reactions with the frozen density embedding formalism

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

Pavanello, Michele; Neugebauer, Johannes

2011-12-21

The frozen density embedding (FDE) subsystem formulation of density-functional theory is a useful tool for studying charge transfer reactions. In this work charge-localized, diabatic states are generated directly with FDE and used to calculate electronic couplings of hole transfer reactions in two {pi}-stacked nucleobase dimers of B-DNA: 5{sup '}-GG-3{sup '} and 5{sup '}-GT-3{sup '}. The calculations rely on two assumptions: the two-state model, and a small differential overlap between donor and acceptor subsystem densities. The resulting electronic couplings agree well with benchmark values for those exchange-correlation functionals that contain a high percentage of exact exchange. Instead, when semilocal GGA functionalsmore » are used the electronic couplings are grossly overestimated.« less

Electronic properties of Laves phase ZrFe{sub 2} using Compton spectroscopy

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

Bhatt, Samir, E-mail: sameerbhatto11@gmail.com; Kumar, Kishor; Ahuja, B. L.

First-ever experimental Compton profile of Laves phase ZrFe{sub 2}, using indigenous 20 Ci {sup 137}Cs Compton spectrometer, is presented. To analyze the experimental electron momentum density, we have deduced the theoretical Compton profiles using density functional theory (DFT) and hybridization of DFT and Hartree-Fock scheme within linear combination of atomic orbitals (LCAO) method. The energy bands and density of states are also calculated using LCAO prescription. The theoretical profile based on local density approximation gives a better agreement with the experimental profile than other reported schemes. The present investigations validate the inclusion of correlation potential of Perdew-Zunger in predicting themore » electronic properties of ZrFe{sub 2}.« less

December anomaly in ionosphere using FORMOSAT-3/COSMIC electron density profiles

NASA Astrophysics Data System (ADS)

Dashnyam, G.; Lin, C. C. H.; Rajesh, P. K.; Lin, J. T.

2017-12-01

December anomaly in ionosphere refers to the observation of greater value of global average ionospheric peak electron density (NmF2) in December-January months than in June-July months. So far there has been no satisfactory explanation to account for this difference, which is also known as annual asymmetry, leading to the speculation that forcing from lower atmosphere may be important. In this work, FORMOSAT-3/COSMIC electron density profiles are used to investigate the characteristics of December anomaly at different local times and longitudes in varying levels of solar activity. The observations in the years 2008, 2009 and 2012 are used for the study. The results suggest that the anomaly exists in all the three years, and is pronounced during day. Detailed analysis is carried out using latitude-altitude electron density profiles at selected longitude sectors, revealing that neutral wind may play dominant role. SAMI2 model is used to further examine the role of neutral wind influencing the electron density in different solstices. Tidal decomposition of the wind is carried out to understand the dominant tidal components that give rise to the larger electron density in the December-January months.

Electronic and Spectral Properties of RRhSn (R = Gd, Tb) Intermetallic Compounds

NASA Astrophysics Data System (ADS)

Knyazev, Yu. V.; Lukoyanov, A. V.; Kuz'min, Yu. I.; Gupta, S.; Suresh, K. G.

2018-02-01

The investigations of electronic structure and optical properties of GdRhSn and TbRhSn were carried out. The calculations of band spectrum, taking into account the spin polarization, were performed in a local electron density approximation with a correction for strong correlation effects in 4f shell of rare earth metal (LSDA + U method). The optical studies were done by ellipsometry in a wide range of wavelengths, and the set of spectral and electronic characteristics was determined. It was shown that optical absorption in a region of interband transitions has a satisfactory explanation within a scope of calculations of density of electronic states carried out.

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.

On simulation of local fluxes in molecular junctions

NASA Astrophysics Data System (ADS)

Cabra, Gabriel; Jensen, Anders; Galperin, Michael

2018-05-01

We present a pedagogical review of the current density simulation in molecular junction models indicating its advantages and deficiencies in analysis of local junction transport characteristics. In particular, we argue that current density is a universal tool which provides more information than traditionally simulated bond currents, especially when discussing inelastic processes. However, current density simulations are sensitive to the choice of basis and electronic structure method. We note that while discussing the local current conservation in junctions, one has to account for the source term caused by the open character of the system and intra-molecular interactions. Our considerations are illustrated with numerical simulations of a benzenedithiol molecular junction.

Ponderomotive force on solitary structures created during radiation pressure acceleration of thin foils

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

Tripathi, Vipin K.; Sharma, Anamika

2013-05-15

We estimate the ponderomotive force on an expanded inhomogeneous electron density profile, created in the later phase of laser irradiated diamond like ultrathin foil. When ions are uniformly distributed along the plasma slab and electron density obeys the Poisson's equation with space charge potential equal to negative of ponderomotive potential, φ=−φ{sub p}=−(mc{sup 2}/e)(γ−1), where γ=(1+|a|{sup 2}){sup 1/2}, and |a| is the normalized local laser amplitude inside the slab; the net ponderomotive force on the slab per unit area is demonstrated analytically to be equal to radiation pressure force for both overdense and underdense plasmas. In case electron density is takenmore » to be frozen as a Gaussian profile with peak density close to relativistic critical density, the ponderomotive force has non-monotonic spatial variation and sums up on all electrons per unit area to equal radiation pressure force at all laser intensities. The same result is obtained for the case of Gaussian ion density profile and self consistent electron density profile, obeying Poisson's equation with φ=−φ{sub p}.« less

Effects of B site doping on electronic structures of InNbO4 based on hybrid density functional calculations

NASA Astrophysics Data System (ADS)

Lu, M. F.; Zhou, C. P.; Li, Q. Q.; Zhang, C. L.; Shi, H. F.

2018-01-01

In order to improve the photocatalytic activity under visible-light irradiation, we adopted first principle calculations based on density functional theory (DFT) to calculate the electronic structures of B site transition metal element doped InNbO4. The results indicated that the complete hybridization of Nb 4d states and some Ti 3d states contributed to the new conduction band of Ti doped InNbO4, barely changing the position of band edge. For Cr doping, some localized Cr 3d states were introduced into the band gap. Nonetheless, the potential of localized levels was too positive to cause visible-light reaction. When it came to Cu doping, the band gap was almost same with that of InNbO4 as well as some localized Cu 3d states appeared above the top of VB. The introduction of localized energy levels benefited electrons to migrate from valence band (VB) to conduction band (CB) by absorbing lower energy photons, realizing visible-light response.

Criticality of the electron-nucleus cusp condition to local effective potential-energy theories

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

Pan Xiaoyin; Sahni, Viraht; Graduate School of the City University of New York, 360 Fifth Avenue, New York, New York 10016

2003-01-01

Local(multiplicative) effective potential energy-theories of electronic structure comprise the transformation of the Schroedinger equation for interacting Fermi systems to model noninteracting Fermi or Bose systems whereby the equivalent density and energy are obtained. By employing the integrated form of the Kato electron-nucleus cusp condition, we prove that the effective electron-interaction potential energy of these model fermions or bosons is finite at a nucleus. The proof is general and valid for arbitrary system whether it be atomic, molecular, or solid state, and for arbitrary state and symmetry. This then provides justification for all prior work in the literature based on themore » assumption of finiteness of this potential energy at a nucleus. We further demonstrate the criticality of the electron-nucleus cusp condition to such theories by an example of the hydrogen molecule. We show thereby that both model system effective electron-interaction potential energies, as determined from densities derived from accurate wave functions, will be singular at the nucleus unless the wave function satisfies the electron-nucleus cusp condition.« less

Dynamics and reactivity of trapped electrons on supported ice crystallites.

PubMed

Stähler, Julia; Gahl, Cornelius; Wolf, Martin

2012-01-17

The solvation dynamics and reactivity of localized excess electrons in aqueous environments have attracted great attention in many areas of physics, chemistry, and biology. This manifold attraction results from the importance of water as a solvent in nature as well as from the key role of low-energy electrons in many chemical reactions. One prominent example is the electron-induced dissociation of chlorofluorocarbons (CFCs). Low-energy electrons are also critical in the radiation chemistry that occurs in nuclear reactors. Excess electrons in an aqueous environment are localized and stabilized by the local rearrangement of the surrounding water dipoles. Such solvated or hydrated electrons are known to play an important role in systems such as biochemical reactions and atmospheric chemistry. Despite numerous studies over many years, little is known about the microscopic details of these electron-induced chemical processes, and interest in the fundamental processes involved in the reactivity of trapped electrons continues. In this Account, we present a surface science study of the dynamics and reactivity of such localized low-energy electrons at D(2)O crystallites that are supported by a Ru(001) single crystal metal surface. This approach enables us to investigate the generation and relaxation dynamics as well as dissociative electron attachment (DEA) reaction of excess electrons under well-defined conditions. They are generated by photoexcitation in the metal template and transferred to trapping sites at the vacuum interface of crystalline D(2)O islands. In these traps, the electrons are effectively decoupled from the electronic states of the metal template, leading to extraordinarily long excited state lifetimes on the order of minutes. Using these long-lived, low-energy electrons, we study the DEA to CFCl(3) that is coadsorbed at very low concentrations (∼10(12) cm(-2)). Using rate equations and direct measurement of the change of surface dipole moment, we estimated the electron surface density for DEA, yielding cross sections that are orders of magnitude higher than the electron density measured in the gas phase.

Magnetism and Metal-Insulator Transition in Oxygen Deficient SrTiO 3

DOE PAGES

Lopez-Bezanilla, Alejandro; Ganesh, Panchapakesan; Littlewood, Peter B.

2015-09-08

First-principles calculations to study the electronic and magnetic properties of bulk, oxygen-deficient SrTiO 3 (STO) under different doping conditions and densities have been conducted. The appearance of magnetism in oxygen-deficient STO is not determined solely by the presence of a single oxygen vacancy but by the density of free carriers and the relative proximity of the vacant sites. We find that while an isolated vacancy behaves as a nonmagnetic double donor, manipulation of the doping conditions allows the stability of a single-donor state, with emergent local moments coupled ferromagnetically by carriers in the conduction band. Strong local lattice distortions enhancemore » the binding of this state. As a result, the energy of the in-gap local moment can be further tuned by orthorhombic strain. Consequently we find that the free-carrier density and strain are fundamental components to obtaining trapped spin-polarized electrons in oxygen-deficient STO, which may have important implications in the design of optical devices.« less

Silicon surface barrier detectors used for liquid hydrogen density measurement

NASA Technical Reports Server (NTRS)

James, D. T.; Milam, J. K.; Winslett, H. B.

1968-01-01

Multichannel system employing a radioisotope radiation source, strontium-90, radiation detector, and a silicon surface barrier detector, measures the local density of liquid hydrogen at various levels in a storage tank. The instrument contains electronic equipment for collecting the density information, and a data handling system for processing this information.

Measuring Mars' Atmospheric Neutral Density from 160 to 220km with the MGS Electron Reflectometer

NASA Astrophysics Data System (ADS)

Lillis, R.; Engel, J.; Mitchell, D.; Brain, D.; Lin, R.; Bougher, S.; Acuna, M.

2005-08-01

The Magnetometer/Electron Reflectometer (MAG/ER) experiment aboard Mars Global Surveyor (MGS) samples the local electron population's distribution in energy and pitch angle (angle between electron velocity and local magnetic field direction) at the mapping orbit altitude of ˜400km. We develop a single-particle model of the electrons' interaction with the neutral atmosphere and motion along open field-lines connecting the solar wind to remnant crustal magnetization. Electron reflection from magnetic gradients and absorption due to inelastic collisons with atmospheric neutrals results in characteristic pitch angle (PA) distributions for open field lines. By assuming the validity of spherical harmonic expansions (Cain et al, 2003) in the strongest field regions of Mars (such as Terra Sirenum), we trace the electron paths and fit these PA distributions to our model to constrain the scale height and density of the neutral atmosphere in the region of greatest absorption, 160-220km. We analyse almost 3 martian years of MGS mapping Orbit Data and present the first measurements of Mars' neutral density above 180km. Although the uncertainties in single measurements are quite large, averaging over many measurements over a period of weeks allows us to see long-term trends. Major results are: 1) a mean density of 0.03 kg/km3 at 160km with a month-averaged variation of ˜40%, 2) a very strong annual seasonal variation, confirmed by periodogram and least-squares fit and 3) increasing seasonal density variability with distance from the equator. We see broad general agreement with predictions from Mars Thermosphere Global Circulation Model (MTGCM) simulations [Bougher et al, 2004] and with inferred densities from MGS Doppler tracking data [Tracadas et al, 2001]. Our results will help to constrain the upper boundaries of GCMs and assist orbital decay calculations for low-orbiting spacecraft, such as the 2005 Mars Reconnaissance Orbiter. We thank the NASA Jet Propulsion Laboratory for funding assistance for this research.

Global and local curvature in density functional theory.

PubMed

Zhao, Qing; Ioannidis, Efthymios I; Kulik, Heather J

2016-08-07

Piecewise linearity of the energy with respect to fractional electron removal or addition is a requirement of an electronic structure method that necessitates the presence of a derivative discontinuity at integer electron occupation. Semi-local exchange-correlation (xc) approximations within density functional theory (DFT) fail to reproduce this behavior, giving rise to deviations from linearity with a convex global curvature that is evidence of many-electron, self-interaction error and electron delocalization. Popular functional tuning strategies focus on reproducing piecewise linearity, especially to improve predictions of optical properties. In a divergent approach, Hubbard U-augmented DFT (i.e., DFT+U) treats self-interaction errors by reducing the local curvature of the energy with respect to electron removal or addition from one localized subshell to the surrounding system. Although it has been suggested that DFT+U should simultaneously alleviate global and local curvature in the atomic limit, no detailed study on real systems has been carried out to probe the validity of this statement. In this work, we show when DFT+U should minimize deviations from linearity and demonstrate that a "+U" correction will never worsen the deviation from linearity of the underlying xc approximation. However, we explain varying degrees of efficiency of the approach over 27 octahedral transition metal complexes with respect to transition metal (Sc-Cu) and ligand strength (CO, NH3, and H2O) and investigate select pathological cases where the delocalization error is invisible to DFT+U within an atomic projection framework. Finally, we demonstrate that the global and local curvatures represent different quantities that show opposing behavior with increasing ligand field strength, and we identify where these two may still coincide.

Low-pressure hydrogen discharge maintenance in a large-size plasma source with localized high radio-frequency power deposition

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

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

2015-03-15

The development of the two-dimensional fluid-plasma model of a low-pressure hydrogen discharge, presented in the study, is regarding description of the plasma maintenance in a discharge vessel with the configuration of the SPIDER source. The SPIDER source, planned for the neutral-beam-injection plasma-heating system of ITER, is with localized high RF power deposition to its eight drivers (cylindrical-coil inductive discharges) and a large-area second chamber, common for all the drivers. The continuity equations for the charged particles (electrons and the three types of positive ions) and for the neutral species (atoms and molecules), their momentum equations, the energy balance equations formore » electrons, atoms and molecules and the Poisson equations are involved in the discharge description. In addition to the local processes in the plasma volume, the surface processes of particle reflection and conversion on the walls as well as for a heat exchange with the walls are included in the model. The analysis of the results stresses on the role of the fluxes (particle and energy fluxes) in the formation of the discharge structure. The conclusion is that the discharge behavior is completely obeyed to non-locality. The latter is displayed by: (i) maximum values of plasma parameters (charged particle densities and temperatures of the neutral species) outside the region of the RF power deposition, (ii) shifted maxima of the electron density and temperature, of the plasma potential and of the electron production, (iii) an electron flux, with a vortex structure, strongly exceeding the total ion flux which gives evidence of a discharge regime of non-ambipolarity and (iv) a spatial distribution of the densities of the neutral species resulting from their fluxes.« less

The effects of intragrain defects on the local photoresponse of polycrystalline silicon solar cells

NASA Astrophysics Data System (ADS)

Inoue, N.; Wilmsen, C. W.; Jones, K. A.

1981-02-01

Intragrain defects in Wacker cast and Monsanto zone-refined polycrystalline silicon materials were investigated using the electron-beam-induced current (EBIC) technique. The EBIC response maps were compared with etch pit, local diffusion length and local photoresponse measurements. It was determined that the Wacker polycrystalline silicon has a much lower density of defects than does the Monsanto polycrystalline silicon and that most of the defects in the Wacker material are not active recombination sites. A correlation was found between the recombination site density, as determined by EBIC, and the local diffusion length. It is shown that a large density of intragrain recombination sites greatly reduces the minority carrier diffusion length and thus can significantly reduce the photoresponse of solar cells.

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

NASA Astrophysics Data System (ADS)

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

2017-10-01

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

Dynamical and electronic properties of rare-earth aluminides

NASA Astrophysics Data System (ADS)

Sharma, Ramesh; Sharma, Yamini

2018-04-01

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

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

NASA Astrophysics Data System (ADS)

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

2011-09-01

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

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

NASA Astrophysics Data System (ADS)

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

2017-11-01

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

Physics of the current injection process during localized helicity injection

NASA Astrophysics Data System (ADS)

Hinson, Edward Thomas

An impedance model has been developed for the arc-plasma cathode electron current source used in localized helicity injection tokamak startup. According to this model, a potential double layer (DL) is established between the high-density arc plasma (narc ˜ 1021 m-3) in the electron source, and the less-dense external tokamak edge plasma (nedge ˜ 10 18 m-3) into which current is injected. The DL launches an electron beam at the applied voltage with cross-sectional area close to that of the source aperture: Ainj ≈ 2 cm 2. The injected current, Iinj, increases with applied voltage, Vinj, according to the standard DL scaling, Iinj ˜ V(3/2/ inj), until the more restrictive of two limits to beam density nb arises, producing Iinj ˜ V(1/2/inj), a scaling with beam drift velocity. For low external tokamak edge density nedge, space-charge neutralization of the intense electron beam restricts the injected beam density to nb ˜ nedge. At high Jinj and sufficient edge density, the injected current is limited by expansion of the DL sheath, which leads to nb ˜ narc. Measurements of narc, Iinj , nedge, Vinj, support these predicted scalings, and suggest narc as a viable control actuator for the source impedance. Magnetic probe signals ≈ 300 degrees toroidally from the injection location are consistent with expectations for a gyrating, coherent electron beam with a compact areal cross-section. Technological development of the source has allowed an extension of the favorable Iinj ˜ V(1/2/inj) to higher power without electrical breakdown.

The plasmasphere electron content paradox

NASA Astrophysics Data System (ADS)

Krall, J.; Huba, J. D.

2016-09-01

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

First-principles study of the Kondo physics of a single Pu impurity in a Th host

DOE PAGES

Zhu, Jian -Xin; Albers, R. C.; Haule, K.; ...

2015-04-23

Based on its condensed-matter properties, crystal structure, and metallurgy, which includes a phase diagram with six allotropic phases, plutonium is one of the most complicated pure elements in its solid state. Its anomalous properties, which are indicative of a very strongly correlated state, are related to its special position in the periodic table, which is at the boundary between the light actinides that have itinerant 5f electrons and the heavy actinides that have localized 5f electrons. As a foundational study to probe the role of local electronic correlations in Pu, we use the local-density approximation together with a continuous-time quantummore » Monte Carlo simulation to investigate the electronic structure of a single Pu atom that is either substitutionally embedded in the bulk and or adsorbed on the surface of a Th host. This is a simpler case than the solid phases of Pu metal. With the Pu impurity atom we have found a Kondo resonance peak, which is an important signature of electronic correlations, in the local density of states around the Fermi energy. We show that the peak width of this resonance is narrower for Pu atoms at the surface of Th than for those in the bulk due to a weakened Pu - 5f hybridization with the ligands at the surface.« less

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

PubMed

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

2013-10-22

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

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

NASA Astrophysics Data System (ADS)

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

2015-03-01

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

A sporadic third layer in the ionosphere of Mars.

PubMed

Pätzold, M; Tellmann, S; Häusler, B; Hinson, D; Schaa, R; Tyler, G L

2005-11-04

The daytime martian ionosphere has been observed as a two-layer structure with electron densities that peak at altitudes between about 110 and 130 kilometers. The Mars Express Orbiter Radio Science Experiment on the European Mars Express spacecraft observed, in 10 out of 120 electron density profiles, a third ionospheric layer at altitude ranges of 65 to 110 kilometers, where electron densities, on average, peaked at 0.8 x 10(10) per cubic meter. Such a layer has been predicted to be permanent and continuous. Its origin has been attributed to ablation of meteors and charge exchange of magnesium and iron. Our observations imply that this layer is present sporadically and locally.

Revising the Local Bubble Model due to Solar Wind Charge Exchange X-ray Emission

NASA Astrophysics Data System (ADS)

Shelton, Robin L.

The hot Local Bubble surrounding the solar neighborhood has been primarily studied through observations of its soft X-ray emission. The measurements were obtained by attributing all of the observed local soft X-rays to the bubble. However, mounting evidence shows that the heliosphere also produces diffuse X-rays. The source is solar wind ions that have received an electron from another atom. The presence of this alternate explanation for locally produced diffuse X-rays calls into question the existence and character of the Local Bubble. This article addresses these questions. It reviews the literature on solar wind charge exchange (SWCX) X-ray production, finding that SWCX accounts for roughly half of the observed local 1/4 keV X-rays found at low latitudes. This article also makes predictions for the heliospheric O VI column density and intensity, finding them to be smaller than the observational error bars. Evidence for the continued belief that the Local Bubble contains hot gas includes the remaining local 1/4 keV intensity, the observed local O VI column density, and the need to fill the local region with some sort of plasma. If the true Local Bubble is half as bright as previously thought, then its electron density and thermal pressure are 1/sqrt{2} as great as previously thought, and its energy requirements and emission measure are 1/2 as great as previously thought. These adjustments can be accommodated easily, and, in fact, bring the Local Bubble's pressure more in line with that of the adjacent material. Suggestions for future work are made.

Revising the Local Bubble Model due to Solar Wind Charge Exchange X-ray Emission

NASA Astrophysics Data System (ADS)

Shelton, Robin L.

2009-03-01

The hot Local Bubble surrounding the solar neighborhood has been primarily studied through observations of its soft X-ray emission. The measurements were obtained by attributing all of the observed local soft X-rays to the bubble. However, mounting evidence shows that the heliosphere also produces diffuse X-rays. The source is solar wind ions that have received an electron from another atom. The presence of this alternate explanation for locally produced diffuse X-rays calls into question the existence and character of the Local Bubble. This article addresses these questions. It reviews the literature on solar wind charge exchange (SWCX) X-ray production, finding that SWCX accounts for roughly half of the observed local 1/4 keV X-rays found at low latitudes. This article also makes predictions for the heliospheric O VI column density and intensity, finding them to be smaller than the observational error bars. Evidence for the continued belief that the Local Bubble contains hot gas includes the remaining local 1/4 keV intensity, the observed local O VI column density, and the need to fill the local region with some sort of plasma. If the true Local Bubble is half as bright as previously thought, then its electron density and thermal pressure are 1/sqrt{2} as great as previously thought, and its energy requirements and emission measure are 1/2 as great as previously thought. These adjustments can be accommodated easily, and, in fact, bring the Local Bubble’s pressure more in line with that of the adjacent material. Suggestions for future work are made.

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.

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

NASA Astrophysics Data System (ADS)

Ruggeri, Michele; Luo, Hongjun; Alavi, Ali

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

Electron and Nucleon Localization Functions of Oganesson: Approaching the Thomas-Fermi Limit

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

Jerabek, Paul; Schuetrumpf, Bastian; Schwerdtfeger, Peter

Fermion localization functions are used to discuss electronic and nucleonic shell structure effects in the superheavy element oganesson, the heaviest element discovered to date. Spin-orbit splitting in the 7p electronic shell becomes so large (~10 eV) that Og is expected to show uniform-gas-like behavior in the valence region with a rather large dipole polarizability compared to the lighter rare gas elements. The nucleon localization in Og is also predicted to undergo a transition to the Thomas-Fermi gas behavior in the valence region. Finally, this effect, particularly strong for neutrons, is due to the high density of single-particle orbitals.

Electron and Nucleon Localization Functions of Oganesson: Approaching the Thomas-Fermi Limit

DOE PAGES

Jerabek, Paul; Schuetrumpf, Bastian; Schwerdtfeger, Peter; ...

2018-01-31

Fermion localization functions are used to discuss electronic and nucleonic shell structure effects in the superheavy element oganesson, the heaviest element discovered to date. Spin-orbit splitting in the 7p electronic shell becomes so large (~10 eV) that Og is expected to show uniform-gas-like behavior in the valence region with a rather large dipole polarizability compared to the lighter rare gas elements. The nucleon localization in Og is also predicted to undergo a transition to the Thomas-Fermi gas behavior in the valence region. Finally, this effect, particularly strong for neutrons, is due to the high density of single-particle orbitals.

Electron and Nucleon Localization Functions of Oganesson: Approaching the Thomas-Fermi Limit

NASA Astrophysics Data System (ADS)

Jerabek, Paul; Schuetrumpf, Bastian; Schwerdtfeger, Peter; Nazarewicz, Witold

2018-02-01

Fermion localization functions are used to discuss electronic and nucleonic shell structure effects in the superheavy element oganesson, the heaviest element discovered to date. Spin-orbit splitting in the 7 p electronic shell becomes so large (˜10 eV ) that Og is expected to show uniform-gas-like behavior in the valence region with a rather large dipole polarizability compared to the lighter rare gas elements. The nucleon localization in Og is also predicted to undergo a transition to the Thomas-Fermi gas behavior in the valence region. This effect, particularly strong for neutrons, is due to the high density of single-particle orbitals.

Vacancy effects on the electronic and structural properties pentacene

NASA Astrophysics Data System (ADS)

Laraib, Iflah; Janotti, Anderson

Defects in organic crystals are likely to affect charge transport in organic electronic devices. Vacancies can create lattice distortions and modify electronic states associated with the molecules in its surrounding. Spectroscopy experiments indicate that molecular vacancies trap charge carriers. Experimental characterization of individual defects is challenging and unambiguous. Here we use density functional calculations including van der Waals interactions in a supercell approach to study the single vacancy in pentacene, a prototype organic semiconductor. We determine formation energies, local lattice relaxations, and discuss how vacancies locally distort the lattice and affect the electronic properties of the host organic semiconductor.

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

PubMed

Shukla, P K; Eliasson, B

2007-08-31

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

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.

Nucleon localization and fragment formation in nuclear fission

DOE PAGES

Zhang, C. L.; Schuetrumpf, B.; Nazarewicz, W.

2016-12-27

An electron localization measure was originally introduced to characterize chemical bond structures in molecules. Recently, a nucleon localization based on Hartree-Fock densities has been introduced to investigate α-cluster structures in light nuclei. Compared to the local nucleonic densities, the nucleon localization function has been shown to be an excellent indicator of shell effects and cluster correlations. In this work, using the spatial nucleon localization measure, we investigated the emergence of fragments in fissioning heavy nuclei using the self-consistent energy density functional method with a quantified energy density functional optimized for fission studies. We studied the particle densities and spatial nucleonmore » localization distributions along the fission pathways of 264Fm, 232Th, and 240Pu. We demonstrated that the fission fragments were formed fairly early in the evolution, well before scission. To illustrate the usefulness of the localization measure, we showed how the hyperdeformed state of 232Th could be understood in terms of a quasimolecular state made of 132Sn and 100Zr fragments. Compared to nucleonic distributions, the nucleon localization function more effectively quantifies nucleonic clustering: its characteristic oscillating pattern, traced back to shell effects, is a clear fingerprint of cluster/fragment configurations. This is of particular interest for studies of fragment formation and fragment identification in fissioning nuclei.« less

On the source location of radiation belt relativistic electrons

NASA Astrophysics Data System (ADS)

Selesnick, R. S.; Blake, J. B.

2000-02-01

Observations from the High Sensitivity Telescope (HIST) on Polar made around Janurary and May 1998 are used to constrain the source location of outer radiation belt relativistic electrons. Phase space densities calculated as a function of the three adiabatic invariants show positive radial gradients for L<4, suggestive of no source in that region. In particular, the peak intensity near L=3 of a large enhancement beginning on May 4, 1998, appears to have been formed by inward transport over a period of several days. For L>4, peaks in the radial dependence of the phase space density are suggestive of a local electron source that may be nonadiabatic acceleration or pitch angle scattering. However, discrepancies in the results obtained with different magnetic field models and at different local times make this a tentative conclusion.

Electronegativity estimator built on QTAIM-based domains of the bond electron density.

PubMed

Ferro-Costas, David; Pérez-Juste, Ignacio; Mosquera, Ricardo A

2014-05-15

The electron localization function, natural localized molecular orbitals, and the quantum theory of atoms in molecules have been used all together to analyze the bond electron density (BED) distribution of different hydrogen-containing compounds through the definition of atomic contributions to the bonding regions. A function, gAH , obtained from those contributions is analyzed along the second and third periods of the periodic table. It exhibits periodic trends typically assigned to the electronegativity (χ), and it is also sensitive to hybridization variations. This function also shows an interesting S shape with different χ-scales, Allred-Rochow's being the one exhibiting the best monotonical increase with regard to the BED taken by each atom of the bond. Therefore, we think this χ can be actually related to the BED distribution. Copyright © 2014 Wiley Periodicals, Inc.

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.

What correlation effects are covered by density functional theory?

NASA Astrophysics Data System (ADS)

He, Yuan; Grafenstein, Jurgen; Kraka, Elfi; Cremer, Dieter

The electron density distribution rho(r) generated by a DFT calculation was systematically studied by comparison with a series of reference densities obtained by wavefunction theory (WFT) methods that cover typical electron correlation effects. As a sensitive indicator for correlation effects the dipole moment of the CO molecule was used. The analysis reveals that typical LDA and GGA exchange functionals already simulate effects that are actually reminiscent of pair and three-electron correlation effects covered by MP2, MP4, and CCSD(T) in WFT. Correlation functionals contract the density towards the bond and the valence region thus taking negative charge out of the van der Waals region. It is shown that these improvements are relevant for the description of van der Waals interactions. Similar to certain correlated single-determinant WFT methods, BLYP and other GGA functionals underestimate ionic terms needed for a correct description of polar bonds. This is compensated for in hybrid functionals by mixing in HF exchange. The balanced mixing of local and non-local exchange and correlation effects leads to the correct description of polar bonds as in the B3LYP description of the CO molecule. The density obtained with B3LYP is closer to CCSD and CCSD(T) than to MP2 or MP4, which indicates that the B3LYP hybrid functional mimics those pair and three-electron correlation effects, which in WFT are only covered by coupled cluster methods.

You are lost without a map: Navigating the sea of protein structures.

PubMed

Lamb, Audrey L; Kappock, T Joseph; Silvaggi, Nicholas R

2015-04-01

X-ray crystal structures propel biochemistry research like no other experimental method, since they answer many questions directly and inspire new hypotheses. Unfortunately, many users of crystallographic models mistake them for actual experimental data. Crystallographic models are interpretations, several steps removed from the experimental measurements, making it difficult for nonspecialists to assess the quality of the underlying data. Crystallographers mainly rely on "global" measures of data and model quality to build models. Robust validation procedures based on global measures now largely ensure that structures in the Protein Data Bank (PDB) are largely correct. However, global measures do not allow users of crystallographic models to judge the reliability of "local" features in a region of interest. Refinement of a model to fit into an electron density map requires interpretation of the data to produce a single "best" overall model. This process requires inclusion of most probable conformations in areas of poor density. Users who misunderstand this can be misled, especially in regions of the structure that are mobile, including active sites, surface residues, and especially ligands. This article aims to equip users of macromolecular models with tools to critically assess local model quality. Structure users should always check the agreement of the electron density map and the derived model in all areas of interest, even if the global statistics are good. We provide illustrated examples of interpreted electron density as a guide for those unaccustomed to viewing electron density. Copyright © 2014 Elsevier B.V. All rights reserved.

Two-Dimensional Electron Density Measurement of Positive Streamer Discharge in Atmospheric-Pressure Air

NASA Astrophysics Data System (ADS)

Inada, Yuki; Ono, Ryo; Kumada, Akiko; Hidaka, Kunihiko; Maeyama, Mitsuaki

2016-09-01

The electron density of streamer discharges propagating in atmospheric-pressure air is crucially important for systematic understanding of the production mechanisms of reactive species utilized in wide ranging applications such as medical treatment, plasma-assisted ignition and combustion, ozone production and environmental pollutant processing. However, electron density measurement during the propagation of the atmospheric-pressure streamers is extremely difficult by using the conventional localized type measurement systems due to the streamer initiation jitters and the irreproducibility in the discharge paths. In order to overcome the difficulties, single-shot two-dimensional electron density measurement was conducted by using a Shack-Hartmann type laser wavefront sensor. The Shack-Hartmann sensor with a temporal resolution of 2 ns was applied to pulsed positive streamer discharges generated in an air gap between pin-to-plate electrodes. The electron density a few ns after the streamer initiation was 7*1021m-3 and uniformly distributed along the streamer channel. The electron density and its distribution profile were compared with a previous study simulating similar streamers, demonstrating good agreement. This work was supported in part by JKA and its promotion funds from KEIRIN RACE. The authors like to thank Mr. Kazuaki Ogura and Mr. Kaiho Aono of The University of Tokyo for their support during this work.

Role of density gradient driven trapped electron mode turbulence in the H-mode inner core with electron heating

DOE PAGES

Ernst, D. R.; Burrell, K. H.; Guttenfelder, W.; ...

2016-05-10

In a series of DIII-D [J. L. Luxon, Nucl. Fusion 42 614 (2002)] low torque quiescent H-mode experiments show that density gradient driven TEM (DGTEM) turbulence dominates the inner core of H-Mode plasmas during strong electron cyclotron heating (ECH). By adding 3.4 MW ECH doubles T e/T i from 0.5 to 1.0, which halves the linear DGTEM critical density gradient, locally reducing density peaking, while transport in all channels displays extreme stiffness in the density gradient. This then suggests fusion -heating may degrade inner core confinement in H-Mode plasmas with moderate density peaking and low collisionality, with equal electron andmore » ion temperatures, key conditions expected in burning plasmas. Gyrokinetic simulations using GYRO [J. Candy and R. E. Waltz, J. Comp. Phys. 186 545 (2003)] (and GENE [F. Jenko et al., Phys. Plasmas 7, 1904 (2000)]) closely match not only particle, energy, and momentum fluxes, but also density fluctuation spectra from Doppler Backscattering (DBS), with and without ECH. Inner core DBS density fluctuations display discrete frequencies with adjacent toroidal mode numbers, which we identify as DGTEMs. GS2 [W. Dorland et al., Phys. Rev. Lett. 85 5579 (2000)] predictions show the DGTEM can be suppressed, to avoid degradation with electron heating, by broadening the current density profile to attain q 0 > q min > 1.« less

A Mapping of the Electron Localization Function for Earth Materials

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

Gibbs, Gerald V.; Cox, David F.; Ross, Nancy

2005-06-01

The electron localization function, ELF, generated for a number of geometry-optimized earth materials, provides a graphical representation of the spatial localization of the probability electron density distribution as embodied in domains ascribed to localized bond and lone pair electrons. The lone pair domains, displayed by the silica polymorphs quartz, coesite and cristobalite, are typically banana-shaped and oriented perpendicular to the plane of the SiOSi angle at ~0.60 Å from the O atom on the reflex side of the angle. With decreasing angle, the domains increase in magnitude, indicating an increase in the nucleophilic character of the O atom, rendering itmore » more susceptible to potential electrophilic attack. The Laplacian isosurface maps of the experimental and theoretical electron density distribution for coesite substantiates the increase in the size of the domain with decreasing angle. Bond pair domains are displayed along each of the SiO bond vectors as discrete concave hemispherically-shaped domains at ~0.70 Å from the O atom. For more closed-shell ionic bonded interactions, the bond and lone pair domains are often coalesced, resulting in concave hemispherical toroidal-shaped domains with local maxima centered along the bond vectors. As the shared covalent character of the bonded interactions increases, the bond and lone pair domains are better developed as discrete domains. ELF isosurface maps generated for the earth materials tremolite, diopside, talc and dickite display banana-shaped lone pair domains associated with the bridging O atoms of SiOSi angles and concave hemispherical toroidal bond pair domains associated with the nonbridging ones. The lone pair domains in dickite and talc provide a basis for understanding the bonded interactions between the adjacent neutral layers. Maps were also generated for beryl, cordierite, quartz, low albite, forsterite, wadeite, åkermanite, pectolite, periclase, hurlbutite, thortveitite and vanthoffite. Strategies are reviewed for finding potential H docking sites in the silica polymorphs and related materials. As observed in an earlier study, the ELF is capable of generating bond and lone pair domains that are similar in number and arrangement to those provided by Laplacian and deformation electron density distributions. The formation of the bond and lone pair domains in the silica polymorphs and the progressive decrease in the SiO length as the value of the electron density at the bond critical point increases indicates that the SiO bonded interaction has a substantial component of covalent character.« less

Electronic structure properties of UO2 as a Mott insulator

NASA Astrophysics Data System (ADS)

Sheykhi, Samira; Payami, Mahmoud

2018-06-01

In this work using the density functional theory (DFT), we have studied the structural, electronic and magnetic properties of uranium dioxide with antiferromagnetic 1k-, 2k-, and 3k-order structures. Ordinary approximations in DFT, such as the local density approximation (LDA) or generalized gradient approximation (GGA), usually predict incorrect metallic behaviors for this strongly correlated electron system. Using Hubbard term correction for f-electrons, LDA+U method, as well as using the screened Heyd-Scuseria-Ernzerhof (HSE) hybrid functional for the exchange-correlation (XC), we have obtained the correct ground-state behavior as an insulator, with band gaps in good agreement with experiment.

Runaway Signatures in the Transport Description of Solar Wind Electrons: A New Quantitative Steady Electron Runaway Model (SERM)

NASA Astrophysics Data System (ADS)

Scudder, J. D.; Salem, C. S.

2016-12-01

A new model for solar wind electrons provides an explanation for the origin of the non-thermal core-halo-strahl-superhalo VDF ubiquitously observed in the solar wind. Such kurtotic VDF's should be as common as the gradient induced occurrence of finite parallel electric fields that enforce quasi-neutrality in astrophysical plasmas. The velocity space separatrix of coulomb runaway predicts the observed scaling of the break point energy at 1AU of the electron VDF between thermal and suprathermal components and agrees well with the tabulations of its variation with radius. SERM quantitatively reproduces: 14 year IMP archives of the fraction of supra thermal electrons and the observed variation of the supra thermal density with local (nearly asymptotic) solar wind speed; the observed inverse correlation between halo density fraction and Th/Tc; and the reported, but theoretically unusual relative slippage of the core and halo that supports the heat flux. Requirements for quasi-neutrality (in the presence of runaways) lead to a quantitative non-local specification of the required supra thermal density fraction and the lowest even Legendre order approximate VDF that is symmetric, but kurtotic in the proton rest frame. The Stokes drift of the thermals suggested by runaway physics requires a counter drift of the non-locally returning suprathermals which determine the observed heat flux and thermal force contributions and the lowest order odd Legendre dependence of the VDF. The strahl is recovered as an extreme part of the non-local suprathermals. "Direct'' runaways caused by the parallel electric field are identified as an omnipresent source for the observed sunward portion of the non-thermal VDF. The source of the super halo electrons is suggested to be mirrored runaways produced at the base of the corona with subsequent near isotropization in the interplanetary medium.

Density-functional theory applied to d- and f-electron systems

NASA Astrophysics Data System (ADS)

Wu, Xueyuan

Density functional theory (DFT) has been applied to study the electronic and geometric structures of prototype d- and f-electron systems. For the d-electron system, all electron DFT with gradient corrections to the exchange and correlation functionals has been used to investigate the properties of small neutral and cationic vanadium clusters. Results are in good agreement with available experimental and other theoretical data. For the f-electron system, a hybrid DFT, namely, B3LYP (Becke's 3-parameter hybrid functional using the correlation functional of Lee, Yang and Parr) with relativistic effective core potentials and cluster models has been applied to investigate the nature of chemical bonding of both the bulk and the surfaces of plutonium monoxide and dioxide. Using periodic models, the electronic and geometric structures of PuO2 and its (110) surface, as well as water adsorption on this surface have also been investigated using DFT in both local density approximation (LDA) and generalized gradient approximation (GGA) formalisms.

Self-consistent electronic structure of disordered Fe/sub 0. 65/Ni/sub 0. 35/

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

Johnson, D.D.; Pinski, F.J.; Stocks, G.M.

1985-04-15

We present the results of the first ab initio calculation of the electronic structure of the disordered alloy Fe/sub 0.65/Ni/sub 0.35/. The calculation is based on the multiple-scattering coherent-potential approach (KKR-CPA) and is fully self-consistent and spin polarized. Magnetic effects are included within local-spin-density functional theory using the exchange-correlation function of Vosko--Wilk--Nusair. The most striking feature of the calculation is that electrons of different spins experience different degrees of disorder. The minority spin electrons see a very large disorder, whereas the majority spin electrons see little disorder. Consequently, the minority spin density of states is smooth compared to the verymore » structured majority spin density of states. This difference is due to a subtle balance between exchange splitting and charge neutrality.« less

Self-consistent electronic structure of disordered Fe/sub 0/ /sub 65/Ni/sub 0/ /sub 35/

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

Johnson, D.D.; Pinski, F.J.; Stocks, G.M.

1984-01-01

We present the results of the first ab-initio calculation of the electronic structure of a disordered Fe/sub 0/ /sub 65/Ni/sub 0/ /sub 35/ alloy. The calculation is based on the multiple-scattering coherent-potential approach (KKR-CPA) and is fully self-consistent and spin-polarized. Magnetic effects are included within local-spin-density functional theory using the exchange-correlation function of Vosko-Wilk-Nusair. The most striking feature of the calculation is that electrons of different spins experience different degrees of disorder. The minority spin electrons see a very large disorder; whereas, the majority spin electrons see little disorder. Consequently, the minority spin density of states is smooth compared tomore » the very structured majority spin density of states. This difference is due to a subtle balance between exchange-splitting and charge neutrality. 15 references, 2 figures.« less

Diagnosing pure-electron plasmas with internal particle flux probes.

PubMed

Kremer, J P; Pedersen, T Sunn; Marksteiner, Q; Lefrancois, R G; Hahn, M

2007-01-01

Techniques for measuring local plasma potential, density, and temperature of pure-electron plasmas using emissive and Langmuir probes are described. The plasma potential is measured as the least negative potential at which a hot tungsten filament emits electrons. Temperature is measured, as is commonly done in quasineutral plasmas, through the interpretation of a Langmuir probe current-voltage characteristic. Due to the lack of ion-saturation current, the density must also be measured through the interpretation of this characteristic thereby greatly complicating the measurement. Measurements are further complicated by low densities, low cross field transport rates, and large flows typical of pure-electron plasmas. This article describes the use of these techniques on pure-electron plasmas in the Columbia Non-neutral Torus (CNT) stellarator. Measured values for present baseline experimental parameters in CNT are phi(p)=-200+/-2 V, T(e)=4+/-1 eV, and n(e) on the order of 10(12) m(-3) in the interior.

Electronic entanglement in late transition metal oxides.

PubMed

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

2012-11-02

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

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

PubMed

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

2015-05-21

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

Lone pairs: an electrostatic viewpoint.

PubMed

Kumar, Anmol; Gadre, Shridhar R; Mohan, Neetha; Suresh, Cherumuttathu H

2014-01-16

A clear-cut definition of lone pairs has been offered in terms of characteristics of minima in molecular electrostatic potential (MESP). The largest eigenvalue and corresponding eigenvector of the Hessian at the minima are shown to distinguish lone pair regions from the other types of electron localization (such as π bonds). A comparative study of lone pairs as depicted by various other scalar fields such as the Laplacian of electron density and electron localization function is made. Further, an attempt has been made to generalize the definition of lone pairs to the case of cations.

Electronic structure of PrBa2Cu3O7: A local-spin-density approximation with on-site Coulomb interaction

NASA Astrophysics Data System (ADS)

Biagini, M.; Calandra, C.; Ossicini, Stefano

1995-10-01

Electronic structure calculations based on the local-spin-density approximation (LSDA) fail to reproduce the antiferromagnetic ground state of PrBa2Cu3O7 (PBCO). We have performed linear muffin-tin orbital-atomic sphere approximation calculations, based on the local-spin-density approximation with on-site Coulomb correlation applied to Cu(1) and Cu(2) 3d states. We have found that inclusion of the on-site Coulomb interaction modifies qualitatively the electronic structure of PBCO with respect to the LSDA results, and gives Cu spin moments in good agreement with the experimental values. The Cu(2) upper Hubbard band lies about 1 eV above the Fermi energy, indicating a CuII oxidation state. On the other hand, the Cu(1) upper Hubbard band is located across the Fermi level, which implies an intermediate oxidation state for the Cu(1) ion, between CuI and CuII. The metallic character of the CuO chains is preserved, in agreement with optical reflectivity [K. Takenaka et al., Phys. Rev. B 46, 5833 (1992)] and positron annihilation experiments [L. Hoffmann et al., Phys. Rev. Lett. 71, 4047 (1993)]. These results support the view of an extrinsic origin of the insulating character of PrBa2Cu3O7.

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

Pratapa, Phanisri P.; Suryanarayana, Phanish; Pask, John E.

We present the Clenshaw–Curtis Spectral Quadrature (SQ) method for real-space O(N) Density Functional Theory (DFT) calculations. In this approach, all quantities of interest are expressed as bilinear forms or sums over bilinear forms, which are then approximated by spatially localized Clenshaw–Curtis quadrature rules. This technique is identically applicable to both insulating and metallic systems, and in conjunction with local reformulation of the electrostatics, enables the O(N) evaluation of the electronic density, energy, and atomic forces. The SQ approach also permits infinite-cell calculations without recourse to Brillouin zone integration or large supercells. We employ a finite difference representation in order tomore » exploit the locality of electronic interactions in real space, enable systematic convergence, and facilitate large-scale parallel implementation. In particular, we derive expressions for the electronic density, total energy, and atomic forces that can be evaluated in O(N) operations. We demonstrate the systematic convergence of energies and forces with respect to quadrature order as well as truncation radius to the exact diagonalization result. In addition, we show convergence with respect to mesh size to established O(N 3) planewave results. In conclusion, we establish the efficiency of the proposed approach for high temperature calculations and discuss its particular suitability for large-scale parallel computation.« less

Influence of local-field corrections on Thomson scattering in collision-dominated two-component plasmas.

PubMed

Fortmann, Carsten; Wierling, August; Röpke, Gerd

2010-02-01

The dynamic structure factor, which determines the Thomson scattering spectrum, is calculated via an extended Mermin approach. It incorporates the dynamical collision frequency as well as the local-field correction factor. This allows to study systematically the impact of electron-ion collisions as well as electron-electron correlations due to degeneracy and short-range interaction on the characteristics of the Thomson scattering signal. As such, the plasmon dispersion and damping width is calculated for a two-component plasma, where the electron subsystem is completely degenerate. Strong deviations of the plasmon resonance position due to the electron-electron correlations are observed at increasing Brueckner parameters r(s). These results are of paramount importance for the interpretation of collective Thomson scattering spectra, as the determination of the free electron density from the plasmon resonance position requires a precise theory of the plasmon dispersion. Implications due to different approximations for the electron-electron correlation, i.e., different forms of the one-component local-field correction, are discussed.

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

Zhang, C. L.; Schuetrumpf, B.; Nazarewicz, W.

An electron localization measure was originally introduced to characterize chemical bond structures in molecules. Recently, a nucleon localization based on Hartree-Fock densities has been introduced to investigate α-cluster structures in light nuclei. Compared to the local nucleonic densities, the nucleon localization function has been shown to be an excellent indicator of shell effects and cluster correlations. In this work, using the spatial nucleon localization measure, we investigated the emergence of fragments in fissioning heavy nuclei using the self-consistent energy density functional method with a quantified energy density functional optimized for fission studies. We studied the particle densities and spatial nucleonmore » localization distributions along the fission pathways of 264Fm, 232Th, and 240Pu. We demonstrated that the fission fragments were formed fairly early in the evolution, well before scission. To illustrate the usefulness of the localization measure, we showed how the hyperdeformed state of 232Th could be understood in terms of a quasimolecular state made of 132Sn and 100Zr fragments. Compared to nucleonic distributions, the nucleon localization function more effectively quantifies nucleonic clustering: its characteristic oscillating pattern, traced back to shell effects, is a clear fingerprint of cluster/fragment configurations. This is of particular interest for studies of fragment formation and fragment identification in fissioning nuclei.« 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.

Local-spin-density calculations for iron: Effect of spin interpolation on ground-state properties

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

MacLaren, J.M.; Clougherty, D.P.; Albers, R.C.

1990-08-15

Scalar-relativistic self-consistent linear muffin-tin orbital (LMTO) calculations for bcc and fcc Fe have been performed with several different local approximations to the exchange and correlation energy density and potential. Overall, in contrast to the conclusions of previous studies, we find that the local-spin-density approximation to exchange and correlation can provide an adequate description of bulk Fe {ital provided} that a proper parametrization of the correlation energy density and potential of the homogeneous electron gas over both spin and density is used. Lattice constants, found from the position of the minimum of the total energy as a function of Wigner-Seitz radius,more » agree to within 1% (for {ital s},{ital p},{ital d} LMTO's only) and within 1--2% (for {ital s},{ital p},{ital d},{ital f} LMTO's) of the experimental lattice constants for all forms used for the local correlation. The best agreement, however, was obtained using a local correlation potential derived from the Vosko-Wilk-Nusair form for the spin dependence of the correlation energy density. The calculation performed with this correlation potential was also the only calculation to correctly predict a bcc ferromagnetic ground state.« less

Monitoring D-Region Variability from Lightning Measurements

NASA Technical Reports Server (NTRS)

Simoes, Fernando; Berthelier, Jean-Jacques; Pfaff, Robert; Bilitza, Dieter; Klenzing, Jeffery

2011-01-01

In situ measurements of ionospheric D-region characteristics are somewhat scarce and rely mostly on sounding rockets. Remote sensing techniques employing Very Low Frequency (VLF) transmitters can provide electron density estimates from subionospheric wave propagation modeling. Here we discuss how lightning waveform measurements, namely sferics and tweeks, can be used for monitoring the D-region variability and day-night transition, and for local electron density estimates. A brief comparison among D-region aeronomy models is also presented.

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

PubMed

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

2010-01-20

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

Localized Elf Propagation Anomalies.

DTIC Science & Technology

1985-06-01

the above three SPEs. Those important auxiliary data are used as inputs to air- chemistry codes to calculate the electron and ion density height...horizontal magnetic intensity H is H A ( ATAR ) 1 / 2 (9 d)- 1/2 exp(-’afL- d) e- d/ 8 " 7 coso A/m, (1) where A depends on the antenna moment, frequency...those rates are input to air- chemistry equations to obtain height profiles of electron and ion densities. Calculation of ion-pair production rates

Photo-induced reactions from efficient molecular dynamics with electronic transitions using the FIREBALL local-orbital density functional theory formalism.

PubMed

Zobač, Vladimír; Lewis, James P; Abad, Enrique; Mendieta-Moreno, Jesús I; Hapala, Prokop; Jelínek, Pavel; Ortega, José

2015-05-08

The computational simulation of photo-induced processes in large molecular systems is a very challenging problem. Firstly, to properly simulate photo-induced reactions the potential energy surfaces corresponding to excited states must be appropriately accessed; secondly, understanding the mechanisms of these processes requires the exploration of complex configurational spaces and the localization of conical intersections; finally, photo-induced reactions are probability events, that require the simulation of hundreds of trajectories to obtain the statistical information for the analysis of the reaction profiles. Here, we present a detailed description of our implementation of a molecular dynamics with electronic transitions algorithm within the local-orbital density functional theory code FIREBALL, suitable for the computational study of these problems. As an example of the application of this approach, we also report results on the [2 + 2] cycloaddition of ethylene with maleic anhydride and on the [2 + 2] photo-induced polymerization reaction of two C60 molecules. We identify different deactivation channels of the initial electron excitation, depending on the time of the electronic transition from LUMO to HOMO, and the character of the HOMO after the transition.

Measurements of the K -Shell Opacity of a Solid-Density Magnesium Plasma Heated by an X-Ray Free-Electron Laser

DOE PAGES

Preston, T. R.; Vinko, S. M.; Ciricosta, O.; ...

2017-08-25

We present measurements of the spectrally resolved x rays emitted from solid-density magnesium targets of varying sub-μm thicknesses isochorically heated by an x-ray laser. The data exhibit a largely thickness independent source function, allowing the extraction of a measure of the opacity to K-shell x rays within well-defined regimes of electron density and temperature, extremely close to local thermodynamic equilibrium conditions. The deduced opacities at the peak of the Kα transitions of the ions are consistent with those predicted by detailed atomic-kinetics calculations.

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

PubMed

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

2016-10-17

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

CheckDen, a program to compute quantum molecular properties on spatial grids.

PubMed

Pacios, Luis F; Fernandez, Alberto

2009-09-01

CheckDen, a program to compute quantum molecular properties on a variety of spatial grids is presented. The program reads as unique input wavefunction files written by standard quantum packages and calculates the electron density rho(r), promolecule and density difference function, gradient of rho(r), Laplacian of rho(r), information entropy, electrostatic potential, kinetic energy densities G(r) and K(r), electron localization function (ELF), and localized orbital locator (LOL) function. These properties can be calculated on a wide range of one-, two-, and three-dimensional grids that can be processed by widely used graphics programs to render high-resolution images. CheckDen offers also other options as extracting separate atom contributions to the property computed, converting grid output data into CUBE and OpenDX volumetric data formats, and perform arithmetic combinations with grid files in all the recognized formats.

Investigation of the electronic structure in La1-xCaxCoO3 (x = 0, 0.5) using full potential calculations

NASA Astrophysics Data System (ADS)

Sahnoun, M.; Daul, C.; Haas, O.; Wokaun, A.

2005-12-01

The electronic and magnetic properties of both LaCoO3 and La0.5Ca0.5CoO3 have been investigated by means of ab initio full-potential augmented plane wave plus local orbitals (APW+lo) calculations carried out with the Wien 2k code. The functional used is the local-density approximation LDA +U. Doping with Ca2+ introduces holes into the Co-O network. We analyse the densities of states and we confirm that the intermediate state (IS) is stabilized by the Ca2+ substitution. This intermediate state in our results turns out to be metallic, and has a large density of states at the Fermi energy. The calculated magnetic moment in La0.5Ca0.5CoO3 is found to be in good agreement with experiment.

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.

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

NASA Astrophysics Data System (ADS)

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

2017-12-01

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

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

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

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

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

NASA Astrophysics Data System (ADS)

Panholzer, Martin; Gatti, Matteo; Reining, Lucia

2018-04-01

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

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

PubMed

Panholzer, Martin; Gatti, Matteo; Reining, Lucia

2018-04-20

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

An accurate and linear-scaling method for calculating charge-transfer excitation energies and diabatic couplings

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

Pavanello, Michele; Van Voorhis, Troy; Visscher, Lucas

2013-02-07

Quantum-mechanical methods that are both computationally fast and accurate are not yet available for electronic excitations having charge transfer character. In this work, we present a significant step forward towards this goal for those charge transfer excitations that take place between non-covalently bound molecules. In particular, we present a method that scales linearly with the number of non-covalently bound molecules in the system and is based on a two-pronged approach: The molecular electronic structure of broken-symmetry charge-localized states is obtained with the frozen density embedding formulation of subsystem density-functional theory; subsequently, in a post-SCF calculation, the full-electron Hamiltonian and overlapmore » matrix elements among the charge-localized states are evaluated with an algorithm which takes full advantage of the subsystem DFT density partitioning technique. The method is benchmarked against coupled-cluster calculations and achieves chemical accuracy for the systems considered for intermolecular separations ranging from hydrogen-bond distances to tens of Angstroms. Numerical examples are provided for molecular clusters comprised of up to 56 non-covalently bound molecules.« less

An accurate and linear-scaling method for calculating charge-transfer excitation energies and diabatic couplings.

PubMed

Pavanello, Michele; Van Voorhis, Troy; Visscher, Lucas; Neugebauer, Johannes

2013-02-07

Quantum-mechanical methods that are both computationally fast and accurate are not yet available for electronic excitations having charge transfer character. In this work, we present a significant step forward towards this goal for those charge transfer excitations that take place between non-covalently bound molecules. In particular, we present a method that scales linearly with the number of non-covalently bound molecules in the system and is based on a two-pronged approach: The molecular electronic structure of broken-symmetry charge-localized states is obtained with the frozen density embedding formulation of subsystem density-functional theory; subsequently, in a post-SCF calculation, the full-electron Hamiltonian and overlap matrix elements among the charge-localized states are evaluated with an algorithm which takes full advantage of the subsystem DFT density partitioning technique. The method is benchmarked against coupled-cluster calculations and achieves chemical accuracy for the systems considered for intermolecular separations ranging from hydrogen-bond distances to tens of Ångstroms. Numerical examples are provided for molecular clusters comprised of up to 56 non-covalently bound molecules.

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.

Self-consistent discharge growing model of helicon plasma

NASA Astrophysics Data System (ADS)

Isayama, Shogo; Hada, Tohru; Shinohara, Shunjiro; Tanikawa, Takao

2015-11-01

Helicon plasma is a high-density and low-temperature plasma generated by the electromagnetic (Helicon) wave excited in the plasma. It is thought to be useful for various applications including electric thrusters. Physics of helicon plasma production involves such fundamental processes as the wave propagation (dispersion relation), collisional and non-collisional wave damping, plasma heating, ionization/recombination of neutral particles, and modification of the dispersion relation by newly ionized plasma. There remain a number of unsolved physical issues such as, how the Helicon and the TG modes influence the plasma density, electron temperature and their spatial profiles. While the Helicon mode is absorbed in the bulk plasma, the TG mode is mostly absorbed near the edge of the plasma. The local power deposition in the helicon plasma is mostly balanced by collisional loss. This local power balance can give rise to the inhomogeneous electron temperature profile that leads to time evolution of density profile and dispersion relation. In our study, we construct a self-consistent model of the discharge evolution that includes the wave excitation, electron heat transfer, and diffusion of charged particles.

Theoretical Study of α-V2O5 -Based Double-Wall Nanotubes.

PubMed

Porsev, Vitaly V; Bandura, Andrei V; Evarestov, Robert A

2015-10-05

First-principles calculations of the atomic and electronic structure of double-wall nanotubes (DWNTs) of α-V2 O5 are performed. Relaxation of the DWNT structure leads to the formation of two types of local regions: 1) bulk-type regions and 2) puckering regions. Calculated total density of states (DOS) of DWNTs considerably differ from that of single-wall nanotubes and the single layer, as well as from the DOS of the bulk and double layer. Small shoulders that appear on edges of valence and conduction bands result in a considerable decrease in the band gaps of the DWNTs (up to 1 eV relative to the single-layer gaps). The main reason for this effect is the shift of the inner- and outer-wall DOS in opposite directions on the energetic scale. The electron density corresponding to shoulders at the conduction-band edges is localized on vanadium atoms of the bulk-type regions, whereas the electron density corresponding to shoulders at the valence-band edges belongs to oxygen atoms of both regions. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Self-Interaction Corrected Electronic Structure and Energy Gap of CuAlO2 beyond Local Density Approximation

NASA Astrophysics Data System (ADS)

Nakanishi, Akitaka

2011-05-01

We implemented a self-interaction correction (SIC) into first-principles calculation code to go beyond local density approximation and applied it to CuAlO2. Our simulation shows that the valence band width calculated within the SIC is narrower than that calculated without the SIC because the SIC makes the d-band potential deeper. The energy gap calculated within the SIC expands and is close to experimental data.

Electron and positron states in HgBa2CuO4

NASA Astrophysics Data System (ADS)

Barbiellini, B.; Jarlborg, T.

1994-08-01

Local-density-calculations of the electronic structure of HgBa2CuO4 have been performed with the self-consistent linear muffin-tin orbital method. The positron-density distribution and its sensitivity due to different potentials are calculated. The annihilation rates are computed in order to study the chemical bonding and to predict the Fermi-surface signal. Comparisons are made with previous calculations on other high-Tc copper oxides concerning the Fermi-surface properties and electron-positron overlap. We discuss the possibility of observing the Fermi surface associated with the Cu-O planes in positron-annihilation experiments.

Structural and electronic properties of GaAs and GaP semiconductors

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

Rani, Anita; Kumar, Ranjan

2015-05-15

The Structural and Electronic properties of Zinc Blende phase of GaAs and GaP compounds are studied using self consistent SIESTA-code, pseudopotentials and Density Functional Theory (DFT) in Local Density Approximation (LDA). The Lattice Constant, Equillibrium Volume, Cohesive Energy per pair, Compressibility and Band Gap are calculated. The band gaps calcultated with DFT using LDA is smaller than the experimental values. The P-V data fitted to third order Birch Murnaghan equation of state provide the Bulk Modulus and its pressure derivatives. Our Structural and Electronic properties estimations are in agreement with available experimental and theoretical data.

Self-organization and self-limitation in high power impulse magnetron sputtering

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

Anders, Andre

The plasma over the racetrack in high power impulse magnetron sputtering develops in traveling ionization zones. Power densities can locally reach 10{sup 9} W/m{sup 2}, which is much higher than usually reported. Ionization zones move because ions are 'evacuated' by the electric field, exposing neutrals to magnetically confined, drifting electrons. Drifting secondary electrons amplify ionization of the same ionization zone where the primary ions came from, while sputtered and outgassing atoms are supplied to the following zone(s). Strong density gradients parallel to the target disrupt electron confinement: a negative feedback mechanism that stabilizes ionization runaway.

Climatology of the relationship of cusp-related density anomaly with zonal wind and large-scale FAC based on CHAMP observations: IMF By and solar cycle dependence

NASA Astrophysics Data System (ADS)

Kervalishvili, Guram; Lühr, Hermann

2014-05-01

We present climatology of the relationship of cusp-related density enhancement with the neutral zonal wind velocity, large-scale field-aligned current (FAC), small-scale FAC, and electron temperature using the superposed epoch analysis (SEA) method. The dependence of these variables on the interplanetary magnetic field (IMF) By component orientation and solar cycle are of particular interest. In addition, the obtained results of relative density enhancement (ρrel), zonal wind, electron temperature and FAC are subdivided into three local seasons of 130 days each: local winter (1 January ±65 days), combined equinoxes (1 April ±32 days and 1 October ±32 days), and local summer (1 July ±65 days). Our investigation is based on CHAMP satellite observations and NASA/GSFC's OMNI online data set for solar maximum (Mar/2002-2007) and minimum (Mar/2004-2009) conditions in the Northern Hemisphere. The SEA technique uses the time and location of the thermospheric mass density anomaly peaks as reference parameters. The relative amplitude of cusp-related density enhancement does on average not depend on the IMF By orientation, solar cycle phase, and local season. Also, it is apparent that the IMF By amplitude does not have a big influence on the relative amplitude of the density anomaly. Conversely, there exists a good correlation between ρrel and the negative amplitude of IMF Bz prevailing about half an hour earlier. In the cusp region, both large-scale FAC distribution and thermospheric zonal wind velocity exhibit a clear dependence on the IMF By orientation. In the case of positive (negative) IMF By there is a systematic imbalance between downward (upward) and upward (downward) FACs peaks equatorward and poleward of the reference point, respectively. The zonal wind velocity is directed towards west i.e. towards dawn in a geomagnetic latitude-magnetic local time (MLat-MLT) frame. This is true for all local seasons and solar conditions. The thermospheric density enhancements appear half way between Region 1 (R1) and Region 0 (R0) field-aligned currents, in closer proximity to the upward FAC region. In our case R0 currents are systematically weaker than R1 ones. Also, around the cusp region we find no sign of Region 2 field-aligned currents. We can conclude that there is a close spatial relationship between FACs and cusp-related density enhancements, but we cannot offer any simple functional relation between field-aligned current strength and density anomaly amplitude. There seem to be other quantities (e.g. precipitating electrons) controlling this relation. All the conclusions drawn above are true for the Northern Hemisphere. There may be differences in the Southern Hemisphere.

Electron density and gas density measurements in a millimeter-wave discharge

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

Schaub, S. C., E-mail: sschaub@mit.edu; Hummelt, J. S.; Guss, W. C.

2016-08-15

Electron density and neutral gas density have been measured in a non-equilibrium air breakdown plasma using optical emission spectroscopy and two-dimensional laser interferometry, respectively. A plasma was created with a focused high frequency microwave beam in air. Experiments were run with 110 GHz and 124.5 GHz microwaves at powers up to 1.2 MW. Microwave pulses were 3 μs long at 110 GHz and 2.2 μs long at 124.5 GHz. Electron density was measured over a pressure range of 25 to 700 Torr as the input microwave power was varied. Electron density was found to be close to the critical density, where the collisional plasma frequency is equal tomore » the microwave frequency, over the pressure range studied and to vary weakly with input power. Neutral gas density was measured over a pressure range from 150 to 750 Torr at power levels high above the threshold for initiating breakdown. The two-dimensional structure of the neutral gas density was resolved. Intense, localized heating was found to occur hundreds of nanoseconds after visible plasma formed. This heating led to neutral gas density reductions of greater than 80% where peak plasma densities occurred. Spatial structure and temporal dynamics of gas heating at atmospheric pressure were found to agree well with published numerical simulations.« less

DFT study of CdS-PVA film

NASA Astrophysics Data System (ADS)

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

2015-02-01

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

Statistical analysis of suprathermal electron drivers at 67P/Churyumov-Gerasimenko

NASA Astrophysics Data System (ADS)

Broiles, Thomas W.; Burch, J. L.; Chae, K.; Clark, G.; Cravens, T. E.; Eriksson, A.; Fuselier, S. A.; Frahm, R. A.; Gasc, S.; Goldstein, R.; Henri, P.; Koenders, C.; Livadiotis, G.; Mandt, K. E.; Mokashi, P.; Nemeth, Z.; Odelstad, E.; Rubin, M.; Samara, M.

2016-11-01

We use observations from the Ion and Electron Sensor (IES) on board the Rosetta spacecraft to study the relationship between the cometary suprathermal electrons and the drivers that affect their density and temperature. We fit the IES electron observations with the summation of two kappa distributions, which we characterize as a dense and warm population (˜10 cm-3 and ˜16 eV) and a rarefied and hot population (˜0.01 cm-3 and ˜43 eV). The parameters of our fitting technique determine the populations' density, temperature, and invariant kappa index. We focus our analysis on the warm population to determine its origin by comparing the density and temperature with the neutral density and magnetic field strength. We find that the warm electron population is actually two separate sub-populations: electron distributions with temperatures above 8.6 eV and electron distributions with temperatures below 8.6 eV. The two sub-populations have different relationships between their density and temperature. Moreover, the two sub-populations are affected by different drivers. The hotter sub-population temperature is strongly correlated with neutral density, while the cooler sub-population is unaffected by neutral density and is only weakly correlated with magnetic field strength. We suggest that the population with temperatures above 8.6 eV is being heated by lower hybrid waves driven by counterstreaming solar wind protons and newly formed, cometary ions created in localized, dense neutral streams. To the best of our knowledge, this represents the first observations of cometary electrons heated through wave-particle interactions.

Electronic and optical properties of Praseodymium trifluoride

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

Saini, Sapan Mohan, E-mail: smsaini.phy@nitrr.ac.in

2014-10-24

We report the role of f- states on electronic and optical properties of Praseodymium trifluoride (PrF{sub 3}) compound. Full potential linearized augmented plane wave (FPLAPW) method with the inclusion of spin orbit coupling has been used. We employed the local spin density approximation (LSDA) and Coulomb-corrected local spin density approximation (LSDA+U). LSDA+U is known for treating the highly correlated 4f electrons properly. Our theoretical investigation shows that LSDA+U approximation reproduce the correct insulating ground state of PrF{sub 3}. On the other hand there is no significant difference of reflectivity calculated by LSDA and LSDA+U. We find that the reflectivity formore » PrF{sub 3} compound stays low till around 7 eV which is consistent with their large energy gaps. Our calculated reflectivity compares well with the experimental data. The results are analyzed in the light of transitions involved.« less

Classical Coset Hamiltonian for the Electronic Motion and its Application to Anderson Localization and Hammett Equation

NASA Astrophysics Data System (ADS)

Xing, Guan; Wu, Guo-Zhen

2001-02-01

A classical coset Hamiltonian is introduced for the system of one electron in multi-sites. By this Hamiltonian, the dynamical behaviour of the electronic motion can be readily simulated. The simulation reproduces the retardation of the electron density decay in a lattice with site energies randomly distributed - an analogy with Anderson localization. This algorithm is also applied to reproduce the Hammett equation which relates the reaction rate with the property of the substitutions in the organic chemical reactions. The advantages and shortcomings of this algorithm, as contrasted with traditional quantum methods such as the molecular orbital theory, are also discussed.

A comparison of non-local electron transport models for laser-plasmas relevant to inertial confinement fusion

DOE PAGES

Sherlock, M.; Brodrick, J. P.; Ridgers, C. P.

2017-08-08

Here, we compare the reduced non-local electron transport model developed to Vlasov-Fokker-Planck simulations. Two new test cases are considered: the propagation of a heat wave through a high density region into a lower density gas, and a one-dimensional hohlraum ablation problem. We find that the reduced model reproduces the peak heat flux well in the ablation region but significantly over-predicts the coronal preheat. The suitability of the reduced model for computing non-local transport effects other than thermal conductivity is considered by comparing the computed distribution function to the Vlasov-Fokker-Planck distribution function. It is shown that even when the reduced modelmore » reproduces the correct heat flux, the distribution function is significantly different to the Vlasov-Fokker-Planck prediction. Two simple modifications are considered which improve agreement between models in the coronal region.« less

Far Infrared and Electrical Transport Studies of Oxide - Charge - Induced Localized States in a Model Two-Dimensional System.

NASA Astrophysics Data System (ADS)

Glaser, Evan R.

Far-infrared measurements of intersubband absorption spectra and dc electrical transport studies of n-inversion layers in (100) Si. Metal-Oxide-Semiconductor-Field-Effect-Transistors (MOSFETs) with mobile positive ions in the oxide are performed at temperatures between 1.7 and 80K. The results provide evidence for the existence of impurity bands and for screening of these localized states in this quasi two-dimensional electronic system. The properties of the elec- tronic states in the sub-micron (<10('-6)m) conducting layer of the MOS devices are probed in detail by conductance, capacitance and trans- conductance measurements and by optical absorption measure- ments with the aid of a Far-Infrared Fourier Transform Spectrometer. Data are obtained with positive oxide charge density as a parameter, varied by the drifting at room temperature of controlled amounts of. positive ions ((DELTA)N(,ox)) to the oxide-semiconductor interface (1.3 x 10('11) (LESSTHEQ) (DELTA)N(,ox) (LESSTHEQ) 7.0 x 10('11) cm('-2)) in the presence of positive gate voltages. (3-7V). In addition, high mobility devices in which no positive impurity ions had been purposely introduced are investigated to provide a basis for comparison with the corresponding results from poor mobil- ity devices. Studies are carried out for a wide range of net interfacial. oxide charge densities (2 x 10('10) cm('-2) (LESSTHEQ) N(,ox) (LESSTHEQ) 1 x 10('12) cm('-2)), and substrate source bias voltages (-9V (LESSTHEQ) V(,S) (LESSTHEQ) 1V) with the goal of. attaining a better understanding of the nature of localization effects (e.g., two-dimensional carrier localization), interface scattering, and many-body Coulombic interactions (e.g., screening effects) in these structures. The present measurements provide evidence for the existence of impurity bands and long band tails at low electron densities (n(,s) (LESSTHEQ) N(,ox)) associated with subbands due to both the inequivalent conduction-band valleys and for screening of these. localized states at high electron densities (n(,s) >(, )N(,ox)). In addition, at high inversion layer electron densities the intersubband resonance linewidths at 4.2K as a function of positive oxide charge density are found to be correlated with the corresponding scattering rates determined from the low temperature effective mobilities. The results of these studies are compared with recent experimental investigations of this and similar systems and with predictions of available theoretical models.

Density-matrix approach for the electroluminescence of molecules in a scanning tunneling microscope.

PubMed

Tian, Guangjun; Liu, Ji-Cai; Luo, Yi

2011-04-29

The electroluminescence (EL) of molecules confined inside a nanocavity in the scanning tunneling microscope possesses many intriguing but unexplained features. We present here a general theoretical approach based on the density-matrix formalism to describe the EL from molecules near a metal surface induced by both electron tunneling and localized surface plasmon excitations simultaneously. It reveals the underlying physical mechanism for the external bias dependent EL. The important role played by the localized surface plasmon on the EL is highlighted. Calculations for porphyrin derivatives have reproduced corresponding experimental spectra and nicely explained the observed unusual large variation of emission spectral profiles. This general theoretical approach can find many applications in the design of molecular electronic and photonic devices.

Oxidation state and interfacial effects on oxygen vacancies in tantalum pentoxide

DOE PAGES

Bondi, Robert J.; Marinella, Matthew J.

2015-02-28

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

Electronic structure of Ag7GeS5I superionic compound

NASA Astrophysics Data System (ADS)

Bletskan, Dmytro; Studenyak, Ihor; Bletskan, Mykhailo; Vakulchak, Vasyl

2018-05-01

This paper presents the originally results of ab initio calculations of electronic structure, total and partial densities of electronic states as well as electronic charge density distribution of Ag7GeS5I crystal performed within the density functional theory (DFT) in the local density approximation (LDA) for exchange-correlation potential. According to performed calculations, Ag7GeS5I is the direct-gap semiconductor with the valence band top and the conductivity band bottom in the Γ point of Brillouin zone. The band gap width calculated in the LDA-approximation is Egd = 0.73 eV. The analysis of total and partial densities of electronic states allow us to identify the atomic orbital contributions into the crystal orbitals as well as the formation data of chemical bond in the studied crystal. In the top part of Ag7GeS5I valence band it was revealed the considerable mixing (hybridization) of the occupied d-states of Ag noble metal and the delocalized p-states of sulfur and iodine, which is undoubtedly associated with the covalent character of chemical bond between S, I atoms and noble metal atom.

Exploring charge density analysis in crystals at high pressure: data collection, data analysis and advanced modelling.

PubMed

Casati, Nicola; Genoni, Alessandro; Meyer, Benjamin; Krawczuk, Anna; Macchi, Piero

2017-08-01

The possibility to determine electron-density distribution in crystals has been an enormous breakthrough, stimulated by a favourable combination of equipment for X-ray and neutron diffraction at low temperature, by the development of simplified, though accurate, electron-density models refined from the experimental data and by the progress in charge density analysis often in combination with theoretical work. Many years after the first successful charge density determination and analysis, scientists face new challenges, for example: (i) determination of the finer details of the electron-density distribution in the atomic cores, (ii) simultaneous refinement of electron charge and spin density or (iii) measuring crystals under perturbation. In this context, the possibility of obtaining experimental charge density at high pressure has recently been demonstrated [Casati et al. (2016). Nat. Commun. 7, 10901]. This paper reports on the necessities and pitfalls of this new challenge, focusing on the species syn-1,6:8,13-biscarbonyl[14]annulene. The experimental requirements, the expected data quality and data corrections are discussed in detail, including warnings about possible shortcomings. At the same time, new modelling techniques are proposed, which could enable specific information to be extracted, from the limited and less accurate observations, like the degree of localization of double bonds, which is fundamental to the scientific case under examination.

Suppressing magnetic island growth by resonant magnetic perturbation

NASA Astrophysics Data System (ADS)

Yu, Q.; Günter, S.; Lackner, K.

2018-05-01

The effect of externally applied resonant magnetic perturbations (RMPs) on the growth of magnetic islands is investigated based on two-fluid equations. It is found that if the local bi-normal electron fluid velocity at the resonant surface is sufficiently large, static RMPs of the same helicity and of moderate amplitude can suppress the growth of magnetic islands in high-temperature plasmas. These islands will otherwise grow, driven by an unfavorable plasma current density profile and bootstrap current perturbation. These results indicate that the error field can stabilize island growth, if the error field amplitude is not too large and the local bi-normal electron fluid velocity is not too low. They also indicate that applied rotating RMPs with an appropriate frequency can be utilized to suppress island growth in high-temperature plasmas, even for a low bi-normal electron fluid velocity. A significant change in the local equilibrium plasma current density gradient by small amplitude RMPs is found for realistic plasma parameters, which are important for the island stability and are expected to be more important for fusion reactors with low plasma resistivity.

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

Orientation-dependent imaging of electronically excited quantum dots

NASA Astrophysics Data System (ADS)

Nguyen, Duc; Goings, Joshua J.; Nguyen, Huy A.; Lyding, Joseph; Li, Xiaosong; Gruebele, Martin

2018-02-01

We previously demonstrated that we can image electronic excitations of quantum dots by single-molecule absorption scanning tunneling microscopy (SMA-STM). With this technique, a modulated laser beam periodically saturates an electronic transition of a single nanoparticle, and the resulting tunneling current modulation ΔI(x0, y0) maps out the SMA-STM image. In this paper, we first derive the basic theory to calculate ΔI(x0, y0) in the one-electron approximation. For near-resonant tunneling through an empty orbital "i" of the nanostructure, the SMA-STM signal is approximately proportional to the electron density |φi) (x0,y0)|

Orientation-dependent imaging of electronically excited quantum dots.

PubMed

Nguyen, Duc; Goings, Joshua J; Nguyen, Huy A; Lyding, Joseph; Li, Xiaosong; Gruebele, Martin

2018-02-14

We previously demonstrated that we can image electronic excitations of quantum dots by single-molecule absorption scanning tunneling microscopy (SMA-STM). With this technique, a modulated laser beam periodically saturates an electronic transition of a single nanoparticle, and the resulting tunneling current modulation ΔI(x 0 , y 0 ) maps out the SMA-STM image. In this paper, we first derive the basic theory to calculate ΔI(x 0 , y 0 ) in the one-electron approximation. For near-resonant tunneling through an empty orbital "i" of the nanostructure, the SMA-STM signal is approximately proportional to the electron density φ i x 0 ,y 0 2 of the excited orbital in the tunneling region. Thus, the SMA-STM signal is approximated by an orbital density map (ODM) of the resonantly excited orbital at energy E i . The situation is more complex for correlated electron motion, but either way a slice through the excited electronic state structure in the tunneling region is imaged. We then show experimentally that we can nudge quantum dots on the surface and roll them, thus imaging excited state electronic structure of a single quantum dot at different orientations. We use density functional theory to model ODMs at various orientations, for qualitative comparison with the SMA-STM experiment. The model demonstrates that our experimentally observed signal monitors excited states, localized by defects near the surface of an individual quantum dot. The sub-nanometer super-resolution imaging technique demonstrated here could become useful for mapping out the three-dimensional structure of excited states localized by defects within nanomaterials.

Competing charge density wave and antiferromagnetism of metallic atom wires in GaN(10 1 ¯ ) and ZnO(10 1 ¯ )

NASA Astrophysics Data System (ADS)

Kang, Yoon-Gu; Kim, Sun-Woo; Cho, Jun-Hyung

2017-12-01

Low-dimensional electron systems often show a delicate interplay between electron-phonon and electron-electron interactions, giving rise to interesting quantum phases such as the charge density wave (CDW) and magnetism. Using the density-functional theory (DFT) calculations with the semilocal and hybrid exchange-correlation functionals as well as the exact-exchange plus correlation in the random-phase approximation (EX + cRPA), we systematically investigate the ground state of the metallic atom wires containing dangling-bond (DB) electrons, fabricated by partially hydrogenating the GaN(10 1 ¯0 ) and ZnO(10 1 ¯0 ) surfaces. We find that the CDW or antiferromagnetic (AFM) order has an electronic energy gain due to a band-gap opening, thereby being more stabilized compared to the metallic state. Our semilocal DFT calculation predicts that both DB wires in GaN(10 1 ¯0 ) and ZnO(10 1 ¯0 ) have the same CDW ground state, whereas the hybrid DFT and EX + cRPA calculations predict the AFM ground state for the former DB wire and the CDW ground state for the latter one. It is revealed that more localized Ga DB electrons in GaN(10 1 ¯0 ) prefer the AFM order, while less localized Zn DB electrons in ZnO(10 1 ¯0 ) the CDW formation. Our findings demonstrate that the drastically different ground states are competing in the DB wires created on the two representative compound semiconductor surfaces.

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.

Solar cycle variation of the electron density in the topside ionosphere at local nighttime observed by DEMETER during 2006-2008

NASA Astrophysics Data System (ADS)

Zhang, Xuemin; Qian, Jiadong; Shen, Xuhui

2014-05-01

The solar cycle variations of electron density (Ne) in the topside ionosphere are presented by observations around local time 22:30 from Detection of Electro-Magnetic Emissions Transmitted from Earthquake Regions (DEMETER) satellite during 2006-2008 in the low solar activity, in which the revisited orbits are selected to construct Ne time sequences at different points. The results show that electron density (Ne) reduced 50-100% since 2006 to 2008 at equatorial area and middle latitudes, with much bigger maximal Ne in 2006 but even no yearly peak in 2007 and 2008 around 30° latitude. The seasonal asymmetry is revealed by the yearly maxima of Ne in December over Southern Hemisphere always being larger than those in June over Northern Hemisphere. Furthermore, the equinoctial asymmetry is found around the magnetic equator and high northern latitudes under the low solar activity, and the latter one has not been revealed in other research. Ne from IRI2012 is close to the actual observation by DEMETER in 2008, even better than those in 2006 and 2007, indicating the great improvement of this empirical ionospheric model in this extremely low solar minimum. After comparison with the fitted results by indices of F10.7 and EUV combined with the first five periods in Ne, EUV is a little better to describe the variations in Ne during this solar minimum. By discussing the relationship among nighttime Ne and molecules in upper atmosphere, the [O/N2] density ratio is the key factor at high latitude, while [O] density plays a certain role to electron density around the equator.

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

NASA Astrophysics Data System (ADS)

Wu, Wei

2015-05-01

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

Electronic structure calculation by nonlinear optimization: Application to metals

NASA Astrophysics Data System (ADS)

Benedek, R.; Min, B. I.; Woodward, C.; Garner, J.

1988-04-01

There is considerable interest in the development of novel algorithms for the calculation of electronic structure (e.g., at the level of the local-density approximation of density-functional theory). In this paper we consider a first-order equation-of-motion method. Two methods of solution are described, one proposed by Williams and Soler, and the other base on a Born-Dyson series expansion. The extension of the approach to metallic systems is outlined and preliminary numerical calculations for Zintl-phase NaTl are presented.

Statistics of excitations in the electron glass model

NASA Astrophysics Data System (ADS)

Palassini, Matteo

2011-03-01

We study the statistics of elementary excitations in the classical electron glass model of localized electrons interacting via the unscreened Coulomb interaction in the presence of disorder. We reconsider the long-standing puzzle of the exponential suppression of the single-particle density of states near the Fermi level, by measuring accurately the density of states of charged and electron-hole pair excitations via finite temperature Monte Carlo simulation and zero-temperature relaxation. We also investigate the statistics of large charge rearrangements after a perturbation of the system, which may shed some light on the slow relaxation and glassy phenomena recently observed in a variety of Anderson insulators. In collaboration with Martin Goethe.

Path Integrals for Electronic Densities, Reactivity Indices, and Localization Functions in Quantum Systems

PubMed Central

Putz, Mihai V.

2009-01-01

The density matrix theory, the ancestor of density functional theory, provides the immediate framework for Path Integral (PI) development, allowing the canonical density be extended for the many-electronic systems through the density functional closure relationship. Yet, the use of path integral formalism for electronic density prescription presents several advantages: assures the inner quantum mechanical description of the system by parameterized paths; averages the quantum fluctuations; behaves as the propagator for time-space evolution of quantum information; resembles Schrödinger equation; allows quantum statistical description of the system through partition function computing. In this framework, four levels of path integral formalism were presented: the Feynman quantum mechanical, the semiclassical, the Feynman-Kleinert effective classical, and the Fokker-Planck non-equilibrium ones. In each case the density matrix or/and the canonical density were rigorously defined and presented. The practical specializations for quantum free and harmonic motions, for statistical high and low temperature limits, the smearing justification for the Bohr’s quantum stability postulate with the paradigmatic Hydrogen atomic excursion, along the quantum chemical calculation of semiclassical electronegativity and hardness, of chemical action and Mulliken electronegativity, as well as by the Markovian generalizations of Becke-Edgecombe electronic focalization functions – all advocate for the reliability of assuming PI formalism of quantum mechanics as a versatile one, suited for analytically and/or computationally modeling of a variety of fundamental physical and chemical reactivity concepts characterizing the (density driving) many-electronic systems. PMID:20087467

Path integrals for electronic densities, reactivity indices, and localization functions in quantum systems.

PubMed

Putz, Mihai V

2009-11-10

The density matrix theory, the ancestor of density functional theory, provides the immediate framework for Path Integral (PI) development, allowing the canonical density be extended for the many-electronic systems through the density functional closure relationship. Yet, the use of path integral formalism for electronic density prescription presents several advantages: assures the inner quantum mechanical description of the system by parameterized paths; averages the quantum fluctuations; behaves as the propagator for time-space evolution of quantum information; resembles Schrödinger equation; allows quantum statistical description of the system through partition function computing. In this framework, four levels of path integral formalism were presented: the Feynman quantum mechanical, the semiclassical, the Feynman-Kleinert effective classical, and the Fokker-Planck non-equilibrium ones. In each case the density matrix or/and the canonical density were rigorously defined and presented. The practical specializations for quantum free and harmonic motions, for statistical high and low temperature limits, the smearing justification for the Bohr's quantum stability postulate with the paradigmatic Hydrogen atomic excursion, along the quantum chemical calculation of semiclassical electronegativity and hardness, of chemical action and Mulliken electronegativity, as well as by the Markovian generalizations of Becke-Edgecombe electronic focalization functions - all advocate for the reliability of assuming PI formalism of quantum mechanics as a versatile one, suited for analytically and/or computationally modeling of a variety of fundamental physical and chemical reactivity concepts characterizing the (density driving) many-electronic systems.

Nanopatterning the electronic properties of gold surfaces with self-organized superlattices of metallic nanostructures.

PubMed

Didiot, Clement; Pons, Stephane; Kierren, Bertrand; Fagot-Revurat, Yannick; Malterre, Daniel

2007-10-01

The self-organized growth of nanostructures on surfaces could offer many advantages in the development of new catalysts, electronic devices and magnetic data-storage media. The local density of electronic states on the surface at the relevant energy scale strongly influences chemical reactivity, as does the shape of the nanoparticles. The electronic properties of surfaces also influence the growth and decay of nanostructures such as dimers, chains and superlattices of atoms or noble metal islands. Controlling these properties on length scales shorter than the diffusion lengths of the electrons and spins (some tens of nanometres for metals) is a major goal in electronics and spintronics. However, to date, there have been few studies of the electronic properties of self-organized nanostructures. Here we report the self-organized growth of macroscopic superlattices of Ag or Cu nanostructures on Au vicinal surfaces, and demonstrate that the electronic properties of these systems depend on the balance between the confinement and the perturbation of the surface states caused by the steps and the nanostructures' superlattice. We also show that the local density of states can be modified in a controlled way by adjusting simple parameters such as the type of metal deposited and the degree of coverage.

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

Borovsky, Joseph E; Cayton, Thomas E; Denton, Michael H

Electron flux measurements from 7 satellites in geosynchronous orbit from 1990-2007 are fit with relativistic bi-Maxwellians, yielding a number density n and temperature T description of the outer electron radiation belt. For 54.5 spacecraft years of measurements the median value ofn is 3.7x10-4 cm-3 and the median value ofT is 142 keY. General statistical properties of n, T, and the 1.1-1.5 MeV flux J are investigated, including local-time and solar-cycle dependencies. Using superposed-epoch analysis triggered on storm onset, the evolution of the outer electron radiation belt through high-speed-steam-driven storms is investigated. The number density decay during the calm before themore » storm is seen, relativistic-electron dropouts and recoveries from dropout are investigated, and the heating of the outer electron radiation belt during storms is examined. Using four different triggers (SSCs, southward-IMF CME sheaths, southward-IMF magnetic clouds, and minimum Dst), CME-driven storms are analyzed with superposed-epoch techniques. For CME-driven storms an absence of a density decay prior to storm onset is found, the compression of the outer electron radiation belt at time of SSC is analyzed, the number-density increase and temperature decrease during storm main phase is seen, and the increase in density and temperature during storm recovery phase is observed. Differences are found between the density-temperature and the flux descriptions, with more information for analysis being available in the density-temperature description.« less

DFT-BASED AB INITIO STUDY OF THE ELECTRONIC AND OPTICAL PROPERTIES OF CESIUM BASED FLUORO-PEROVSKITE CsMF3 (M = Ca AND Sr)

NASA Astrophysics Data System (ADS)

Harmel, M.; Khachai, H.; Ameri, M.; Khenata, R.; Baki, N.; Haddou, A.; Abbar, B.; UǦUR, Ş.; Omran, S. Bin; Soyalp, F.

2012-12-01

Density functional theory (DFT) is performed to study the structural, electronic and optical properties of cubic fluoroperovskite AMF3 (A = Cs; M = Ca and Sr) compounds. The calculations are based on the total-energy calculations within the full-potential linearized augmented plane wave (FP-LAPW) method. The exchange-correlation potential is treated by local density approximation (LDA) and generalized gradient approximation (GGA). The structural properties, including lattice constants, bulk modulus and their pressure derivatives are in very good agreement with the available experimental and theoretical data. The calculations of the electronic band structure, density of states and charge density reveal that compounds are both ionic insulators. The optical properties (namely: the real and the imaginary parts of the dielectric function ɛ(ω), the refractive index n(ω) and the extinction coefficient k(ω)) were calculated for radiation up to 40.0 eV.

Spin localization, magnetic ordering, and electronic properties of strongly correlated Ln2O3 sesquioxides (Ln=La, Ce, Pr, Nd)

NASA Astrophysics Data System (ADS)

El-Kelany, Kh. E.; Ravoux, C.; Desmarais, J. K.; Cortona, P.; Pan, Y.; Tse, J. S.; Erba, A.

2018-06-01

Lanthanide sesquioxides are strongly correlated materials characterized by highly localized unpaired electrons in the f band. Theoretical descriptions based on standard density functional theory (DFT) formulations are known to be unable to correctly describe their peculiar electronic and magnetic features. In this study, electronic and magnetic properties of the first four lanthanide sesquioxides in the series are characterized through a reliable description of spin localization as ensured by hybrid functionals of the DFT, which include a fraction of nonlocal Fock exchange. Because of the high localization of the f electrons, multiple metastable electronic configurations are possible for their ground state depending on the specific partial occupation of the f orbitals: the most stable configuration is here found and characterized for all systems. Magnetic ordering is explicitly investigated, and the higher stability of an antiferromagnetic configuration with respect to the ferromagnetic one is predicted. The critical role of the fraction of exchange on the description of their electronic properties (notably, on spin localization and on the electronic band gap) is addressed. In particular, a recently proposed theoretical approach based on a self-consistent definition—through the material dielectric response—of the optimal fraction of exchange in hybrid functionals is applied to these strongly correlated materials.

Kinetic energy as functional of the correlation hole

NASA Astrophysics Data System (ADS)

Nalewajski, Roman F.

2003-01-01

Using the marginal decomposition of the many-body probability distribution the electronic kinetic energy is expressed as the functional of the electron density and correlation hole. The analysis covers both the molecule as a whole and its constituent subsystems. The importance of the Fisher information for locality is emphasized.

Research Update: Spatially resolved mapping of electronic structure on atomic level by multivariate statistical analysis

NASA Astrophysics Data System (ADS)

Belianinov, Alex; Ganesh, Panchapakesan; Lin, Wenzhi; Sales, Brian C.; Sefat, Athena S.; Jesse, Stephen; Pan, Minghu; Kalinin, Sergei V.

2014-12-01

Atomic level spatial variability of electronic structure in Fe-based superconductor FeTe0.55Se0.45 (Tc = 15 K) is explored using current-imaging tunneling-spectroscopy. Multivariate statistical analysis of the data differentiates regions of dissimilar electronic behavior that can be identified with the segregation of chalcogen atoms, as well as boundaries between terminations and near neighbor interactions. Subsequent clustering analysis allows identification of the spatial localization of these dissimilar regions. Similar statistical analysis of modeled calculated density of states of chemically inhomogeneous FeTe1-xSex structures further confirms that the two types of chalcogens, i.e., Te and Se, can be identified by their electronic signature and differentiated by their local chemical environment. This approach allows detailed chemical discrimination of the scanning tunneling microscopy data including separation of atomic identities, proximity, and local configuration effects and can be universally applicable to chemically and electronically inhomogeneous surfaces.

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

NASA Astrophysics Data System (ADS)

Zhang, Xing; Carter, Emily A.

2018-01-01

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

Tip-induced reduction of the resonant tunneling current on semiconductor surfaces.

PubMed

Jelínek, Pavel; Svec, Martin; Pou, Pablo; Perez, Ruben; Cháb, Vladimír

2008-10-24

We report scanning tunneling microscope measurements showing a substantial decrease of the current, almost to zero, on the Si(111)-(7x7) reconstruction in the near-to-contact region under low bias conditions. First principles simulations for the tip-sample interaction and transport calculations show that this effect is driven by the substantial local modification of the atomic and electronic structure of the surface. The chemical reactivity of the adatom dangling bond states that dominate the electronic density of states close to the Fermi level and their spatial localization result in a strong modification of the electronic current.

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.

Control of Wigner localization and electron cavity effects in near-field emission spectra of In(Ga)P/GaInP quantum-dot structures

NASA Astrophysics Data System (ADS)

Mintairov, A. M.; Kapaldo, J.; Merz, J. L.; Rouvimov, S.; Lebedev, D. V.; Kalyuzhnyy, N. A.; Mintairov, S. A.; Belyaev, K. G.; Rakhlin, M. V.; Toropov, A. A.; Brunkov, P. N.; Vlasov, A. S.; Zadiranov, Yu. M.; Blundell, S. A.; Mozharov, A. M.; Mukhin, I.; Yakimov, M.; Oktyabrsky, S.; Shelaev, A. V.; Bykov, V. A.

2018-05-01

Structural and emission properties of few-electron In(Ga)P/GaInP quantum dots (QDs) representing natural Wigner molecules (WM) and whispering gallery mode (WGM) electron (e ) cavities have been investigated. QD structures were grown using self-organized metal-organic vapor phase epitaxy and deposition from ˜3 to 7 monolayers of InP at 700 °C. Using atomic force microscopy, transmission electron microscopy, near-field scanning optical microscopy (NSOM), and μ -photoluminescence (μ -PL) spectra we obtained In(Ga)P/GaInP QDs having lateral size 80-180 nm, height 5-30 nm, Ga content 0.0-0.4, density 2 -10 μm-2 , and electron population up to 20 and demonstrated control of their density and size distribution. Using high-spatial-resolution low-temperature PL spectra, NSOM imaging, and calculations of charge density distributions we observed Wigner localization and e -cavity effects for a series of dots having quantum confinement ℏ ω0=0.5 -6 meV . We used these data together with time-resolved PL measurements to clarify the effect of Coulomb interaction and WM formation on emission spectra of few-electron QDs. We present direct observation of 2 e , 6 e , and 9 e WMs; 2 e and 4 e WGMs; and Fabry-Perot e modes and establish conditions of e -WGM-cavity formation in these QDs.

Self-interaction corrected LDA + U investigations of BiFeO3 properties: plane-wave pseudopotential method

NASA Astrophysics Data System (ADS)

Yaakob, M. K.; Taib, M. F. M.; Lu, L.; Hassan, O. H.; Yahya, M. Z. A.

2015-11-01

The structural, electronic, elastic, and optical properties of BiFeO3 were investigated using the first-principles calculation based on the local density approximation plus U (LDA + U) method in the frame of plane-wave pseudopotential density functional theory. The application of self-interaction corrected LDA + U method improved the accuracy of the calculated properties. Results of structural, electronic, elastic, and optical properties of BiFeO3, calculated using the LDA + U method were in good agreement with other calculation and experimental data; the optimized choice of on-site Coulomb repulsion U was 3 eV for the treatment of strong electronic localized Fe 3d electrons. Based on the calculated band structure and density of states, the on-site Coulomb repulsion U had a significant effect on the hybridized O 2p and Fe 3d states at the valence and the conduction band. Moreover, the elastic stiffness tensor, the longitudinal and shear wave velocities, bulk modulus, Poisson’s ratio, and the Debye temperature were calculated for U = 0, 3, and 6 eV. The elastic stiffness tensor, bulk modulus, sound velocities, and Debye temperature of BiFeO3 consistently decreased with the increase of the U value.

Analysis of Mars Express Ionogram Data via a Multilayer Artificial Neural Network

NASA Astrophysics Data System (ADS)

Wilkinson, Collin; Potter, Arron; Palmer, Greg; Duru, Firdevs

2017-01-01

Mars Advanced Radar for Subsurface and Ionospheric Sounding (MARSIS), which is a low frequency radar on the Mars Express (MEX) Spacecraft, can provide electron plasma densities of the ionosphere local at the spacecraft in addition to densities obtained with remote sounding. The local electron densities are obtained, with a standard error of about 2%, by measuring the electron plasma frequencies with an electronic ruler on ionograms, which are plots of echo intensity as a function of time and frequency. This is done by using a tool created at the University of Iowa (Duru et al., 2008). This approach is time consuming due to the rapid accumulation of ionogram data. In 2013, results from an algorithm-based analysis of ionograms were reported by Andrews et al., but this method did not improve the human error. In the interest of fast, accurate data interpretation, a neural network (NN) has been created based on the Fast Artificial Neural Network C libraries. This NN consists of artificial neurons, with 4 layers of 12960, 10000, 1000 and 1 neuron(s) each, consecutively. This network was trained using 40 iterations of 1000 orbits. The algorithm-based method of Andrews et al. had a standard error of 40%, while the neural network has achieved error on the order of 20%.

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.

Extreme ultraviolet probing of nonequilibrium dynamics in high energy density germanium

NASA Astrophysics Data System (ADS)

Principi, E.; Giangrisostomi, E.; Mincigrucci, R.; Beye, M.; Kurdi, G.; Cucini, R.; Gessini, A.; Bencivenga, F.; Masciovecchio, C.

2018-05-01

Intense femtosecond infrared laser pulses induce a nonequilibrium between thousands of Kelvin hot valence electrons and room-temperature ions in a germanium sample foil. The evolution of this exotic state of matter is monitored with time-resolved extreme ultraviolet absorption spectroscopy across the Ge M2 ,3 edge (≃30 eV ) using the FERMI free-electron laser. We analyze two distinct regimes in the ultrafast dynamics in laser-excited Ge: First, on a subpicosecond time scale, the electron energy distribution thermalizes to an extreme temperature unreachable in equilibrium solid germanium; then, during the following picoseconds, the lattice reacts strongly altering the electronic structure and resulting in melting to a metallic state alongside a breakdown of the local atomic order. Data analysis, based on a hybrid approach including both numerical and analytical calculations, provides an estimation of the electron and ion temperatures, the electron density of states, the carrier-phonon relaxation time, as well as the carrier density and lattice heat capacity under those extreme nonequilibrium conditions. Related structural anomalies, such as the occurrence of a transient low-density liquid phase and the possible drop in lattice heat capacity are discussed.

Large-scale variation of electron parameters from Quasi-Thermal Noise during WIND perigees in the Earth's magnetosphere

NASA Astrophysics Data System (ADS)

Issautier, Karine; Ongala-Edoumou, Samuel; Moncuquet, Michel

2016-04-01

The quasi-thermal noise (QTN) method consists in measuring the electrostatic fluctuations produced by the thermal motion of the ambient particles. This noise is detected with a sensitive wave receiver and measured at the terminal of a passive electric antenna, which is immersed in a stable plasma. The analysis of the so-called QTN provides in situ measurements, mainly the total electron density, with a good accuracy, and thermal temperature in a large number of space media. We create a preliminary electron database to analyse the anti-correlation between electron density and temperature deduced from WIND perigees in the Earth's plasmasphere. We analyse the radio power spectra measured by the Thermal Noise Receiver (TNR), using the 100-m long dipole antenna, onboard WIND spacecraft. We develop a systematic routine to determine the electron density, core and halo temperature and the magnitude of the magnetic field based on QTN in Bernstein modes. Indeed, the spectra are weakly banded between gyroharmonics below the upper hybrid frequency, from which we derive the local electron density. From the gyrofrequency determination, we obtain an independent measure of the magnetic field magnitude, which is in close agreement with the onboard magnetometer.

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.

A phase contrast imaging–interferometer system for detection of multiscale electron density fluctuations on DIII-D

DOE PAGES

Davis, E. M.; Rost, J. C.; Porkolab, M.; ...

2016-08-15

Heterodyne interferometry and phase contrast imaging (PCI) are robust, mature techniques for measuring low-k and high-k electron density fluctuations, respectively. Here, we describe the first-ever implementation of a combined PCI-interferometer. The combined system uses a single 10:6 μm probe beam, two interference schemes, and two detectors to measure electron density uctuations at large spatiotemporal bandwidth (10 kHz < f < 5MHz and 0 cm -1 ≤ k ≤ 20 cm -1), allowing simultaneous measurement of ion- and electron-scale instabilities. Further, correlating our interferometer's measurements with those from DIII-D's pre-existing, toroidally separated interferometer allows core-localized, low-n MHD studies that may otherwisemore » be inaccessible via external magnetic measurements. In the combined diagnostic's small port requirements and minimal access restrictions make it well-suited to the harsh neutron environments and limited port space expected in next-step devices.« less

A phase contrast imaging-interferometer system for detection of multiscale electron density fluctuations on DIII-D

NASA Astrophysics Data System (ADS)

Davis, E. M.; Rost, J. C.; Porkolab, M.; Marinoni, A.; Van Zeeland, M. A.

2016-11-01

Heterodyne interferometry and phase contrast imaging (PCI) are robust, mature techniques for measuring low-k and high-k electron density fluctuations, respectively. This work describes the first-ever implementation of a combined PCI-interferometer. The combined system uses a single 10.6 μm probe beam, two interference schemes, and two detectors to measure electron density fluctuations at large spatiotemporal bandwidth (10 kHz

Density effects on electronic configurations in dense plasmas

NASA Astrophysics Data System (ADS)

Faussurier, Gérald; Blancard, Christophe

2018-02-01

We present a quantum mechanical model to describe the density effects on electronic configurations inside a plasma environment. Two different approaches are given by starting from a quantum average-atom model. Illustrations are shown for an aluminum plasma in local thermodynamic equilibrium at solid density and at a temperature of 100 eV and in the thermodynamic conditions of a recent experiment designed to characterize the effects of the ionization potential depression treatment. Our approach compares well with experiment and is consistent in that case with the approach of Stewart and Pyatt to describe the ionization potential depression rather than with the method of Ecker and Kröll.

Real-Space Multiple-Scattering Theory and Its Applications at Exascale

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

Eisenbach, Markus; Wang, Yang

In recent decades, the ab initio methods based on density functional theory (DFT) (Hohenberg and Kohn 1964, Kohn and Sham 1965) have become a widely used tool in computational materials science, which allows theoretical prediction of physical properties of materials from the first principles and theoretical interpretation of new physical phenomena found in experiments. In the framework of DFT, the original problem that requires solving a quantum mechanical equation for a many-electron system is reduced to a one-electron problem that involves an electron moving in an effective field, while the effective field potential is made up of an electrostatic potential,more » also known as Hartree potential, arising from the electronic and ion charge distribution in space and an exchange–correlation potential, which is a function of the electron density and encapsulates the exchange and correlation effects of the many-electron system. Even though the exact functional form of the exchange-correlation potential is formally unknown, a local density approximation (LDA) or a generalized gradient approximation (GGA) is usually applied so that the calculation of the exchange–correlation potential, as well as the exchange–correlation energy, becomes tractable while a required accuracy is retained. Based on DFT, ab initio electronic structure calculations for a material generally involve a self-consistent process that iterates between two computational tasks: (1) solving an one-electron Schrödinger equation, also known as Kohn–Sham equation, to obtain the electron density and, if needed, the magnetic moment density, and (2) solving the Poisson equation to obtain the electrostatic potential corresponding to the electron density and constructing the effective potential by adding the exchange–correlation potential to the electrostatic potential. This self-consistent process proceeds until a convergence criteria is reached.« less

Atomic-Scale Lightning Rod Effect in Plasmonic Picocavities: A Classical View to a Quantum Effect.

PubMed

Urbieta, Mattin; Barbry, Marc; Zhang, Yao; Koval, Peter; Sánchez-Portal, Daniel; Zabala, Nerea; Aizpurua, Javier

2018-01-23

Plasmonic gaps are known to produce nanoscale localization and enhancement of optical fields, providing small effective mode volumes of about a few hundred nm 3 . Atomistic quantum calculations based on time-dependent density functional theory reveal the effect of subnanometric localization of electromagnetic fields due to the presence of atomic-scale features at the interfaces of plasmonic gaps. Using a classical model, we explain this as a nonresonant lightning rod effect at the atomic scale that produces an extra enhancement over that of the plasmonic background. The near-field distribution of atomic-scale hot spots around atomic features is robust against dynamical screening and spill-out effects and follows the potential landscape determined by the electron density around the atomic sites. A detailed comparison of the field distribution around atomic hot spots from full quantum atomistic calculations and from the local classical approach considering the geometrical profile of the atoms' electronic density validates the use of a classical framework to determine the effective mode volume in these extreme subnanometric optical cavities. This finding is of practical importance for the community of surface-enhanced molecular spectroscopy and quantum nanophotonics, as it provides an adequate description of the local electromagnetic fields around atomic-scale features with use of simplified classical methods.

Local ensemble transform Kalman filter for ionospheric data assimilation: Observation influence analysis during a geomagnetic storm event

NASA Astrophysics Data System (ADS)

Durazo, Juan A.; Kostelich, Eric J.; Mahalov, Alex

2017-09-01

We propose a targeted observation strategy, based on the influence matrix diagnostic, that optimally selects where additional observations may be placed to improve ionospheric forecasts. This strategy is applied in data assimilation observing system experiments, where synthetic electron density vertical profiles, which represent those of Constellation Observing System for Meteorology, Ionosphere, and Climate/Formosa satellite 3, are assimilated into the Thermosphere-Ionosphere-Electrodynamics General Circulation Model using the local ensemble transform Kalman filter during the 26 September 2011 geomagnetic storm. During each analysis step, the observation vector is augmented with five synthetic vertical profiles optimally placed to target electron density errors, using our targeted observation strategy. Forecast improvement due to assimilation of augmented vertical profiles is measured with the root-mean-square error (RMSE) of analyzed electron density, averaged over 600 km regions centered around the augmented vertical profile locations. Assimilating vertical profiles with targeted locations yields about 60%-80% reduction in electron density RMSE, compared to a 15% average reduction when assimilating randomly placed vertical profiles. Assimilating vertical profiles whose locations target the zonal component of neutral winds (Un) yields on average a 25% RMSE reduction in Un estimates, compared to a 2% average improvement obtained with randomly placed vertical profiles. These results demonstrate that our targeted strategy can improve data assimilation efforts during extreme events by detecting regions where additional observations would provide the largest benefit to the forecast.

Reentrant Metal-Insulator Transitions in Silicon -

NASA Astrophysics Data System (ADS)

Campbell, John William M.

This thesis describes a study of reentrant metal -insulator transitions observed in the inversion layer of extremely high mobility Si-MOSFETs. Magneto-transport measurements were carried out in the temperature range 20mK-4.2 K in a ^3He/^4 He dilution refrigerator which was surrounded by a 15 Tesla superconducting magnet. Below a melting temperature (T_{M}~500 mK) and a critical electron density (n_{s }~9times10^{10} cm^{-2}), the Shubnikov -de Haas oscillations in the diagonal resistivity enormous maximum values at the half filled Landau levels while maintaining deep minima corresponding to the quantum Hall effect at filled Landau levels. At even lower electron densities the insulating regions began to spread and eventually a metal-insulator transition could be induced at zero magnetic field. The measurement of extremely large resistances in the milliKelvin temperature range required the use of very low currents (typically in the 10^ {-12} A range) and in certain measurements minimizing the noise was also a consideration. The improvements achieved in these areas through the use of shielding, optical decouplers and battery operated instruments are described. The transport signatures of the insulating state are considered in terms of two basic mechanisms: single particle localization with transport by variable range hopping and the formation of a collective state such as a pinned Wigner crystal or electron solid with transport through the motion of bound dislocation pairs. The experimental data is best described by the latter model. Thus the two dimensional electron system in these high mobility Si-MOSFETs provides the first and only experimental demonstration to date of the formation of an electron solid at zero and low magnetic fields in the quantum limit where the Coulomb interaction energy dominates over the zero point oscillation energy. The role of disorder in favouring either single particle localization or the formation of a Wigner crystal is explored by considering a variety of samples with a wide range of mobilities and by varying the ratio of the carrier density (controlled by the applied gate voltage) to the impurity density (fixed during sample growth). A phase diagram showing the boundaries between the two dimensional electron gas, the Wigner solid, and the single particle localization induced insulator is established in terms of carrier density and sample mobility.

Construction of exchange-correlation functionals through interpolation between the non-interacting and the strong-correlation limit

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

Zhou, Yongxi; Ernzerhof, Matthias, E-mail: Matthias.Ernzerhof@UMontreal.ca; Bahmann, Hilke

Drawing on the adiabatic connection of density functional theory, exchange-correlation functionals of Kohn-Sham density functional theory are constructed which interpolate between the extreme limits of the electron-electron interaction strength. The first limit is the non-interacting one, where there is only exchange. The second limit is the strong correlated one, characterized as the minimum of the electron-electron repulsion energy. The exchange-correlation energy in the strong-correlation limit is approximated through a model for the exchange-correlation hole that is referred to as nonlocal-radius model [L. O. Wagner and P. Gori-Giorgi, Phys. Rev. A 90, 052512 (2014)]. Using the non-interacting and strong-correlated extremes, variousmore » interpolation schemes are presented that yield new approximations to the adiabatic connection and thus to the exchange-correlation energy. Some of them rely on empiricism while others do not. Several of the proposed approximations yield the exact exchange-correlation energy for one-electron systems where local and semi-local approximations often fail badly. Other proposed approximations generalize existing global hybrids by using a fraction of the exchange-correlation energy in the strong-correlation limit to replace an equal fraction of the semi-local approximation to the exchange-correlation energy in the strong-correlation limit. The performance of the proposed approximations is evaluated for molecular atomization energies, total atomic energies, and ionization potentials.« less

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.

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.

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

NASA Astrophysics Data System (ADS)

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

2017-06-01

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

Fast local-MP2 method with density-fitting for crystals. II. Test calculations and application to the carbon dioxide crystal

NASA Astrophysics Data System (ADS)

Usvyat, Denis; Maschio, Lorenzo; Manby, Frederick R.; Casassa, Silvia; Schütz, Martin; Pisani, Cesare

2007-08-01

A density fitting scheme for calculating electron repulsion integrals used in local second order Møller-Plesset perturbation theory for periodic systems (DFP) is presented. Reciprocal space techniques are systematically adopted, for which the use of Poisson fitting functions turned out to be instrumental. The role of the various parameters (truncation thresholds, density of the k net, Coulomb versus overlap metric, etc.) on computational times and accuracy is explored, using as test cases primitive-cell- and conventional-cell-diamond, proton-ordered ice, crystalline carbon dioxide, and a three-layer slab of magnesium oxide. Timings and results obtained when the electron repulsion integrals are calculated without invoking the DFP approximation, are taken as the reference. It is shown that our DFP scheme is both accurate and very efficient once properly calibrated. The lattice constant and cohesion energy of the CO2 crystal are computed to illustrate the capabilities of providing a physically correct description also for weakly bound crystals, in strong contrast to present density functional approaches.

Electronic Transport and Quantum Hall Effect in Bipolar Graphene p-n-p Junctions

NASA Astrophysics Data System (ADS)

Özyilmaz, Barbaros; Jarillo-Herrero, Pablo; Efetov, Dmitri; Abanin, Dmitry A.; Levitov, Leonid S.; Kim, Philip

2007-10-01

We have developed a device fabrication process to pattern graphene into nanostructures of arbitrary shape and control their electronic properties using local electrostatic gates. Electronic transport measurements have been used to characterize locally gated bipolar graphene p-n-p junctions. We observe a series of fractional quantum Hall conductance plateaus at high magnetic fields as the local charge density is varied in the p and n regions. These fractional plateaus, originating from chiral edge states equilibration at the p-n interfaces, exhibit sensitivity to interedge backscattering which is found to be strong for some of the plateaus and much weaker for other plateaus. We use this effect to explore the role of backscattering and estimate disorder strength in our graphene devices.

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

Xu, Yishuai; Chiu, Janet; Miao, Lin

Three-dimensional topological insulators are bulk insulators with Z 2 topological electronic order that gives rise to conducting light-like surface states. These surface electrons are exceptionally resistant to localization by non-magnetic disorder, and have been adopted as the basis for a wide range of proposals to achieve new quasiparticle species and device functionality. Recent studies have yielded a surprise by showing that in spite of resisting localization, topological insulator surface electrons can be reshaped by defects into distinctive resonance states. Here we use numerical simulations and scanning tunnelling microscopy data to show that these resonance states have significance well beyond themore » localized regime usually associated with impurity bands. Lastly, at native densities in the model Bi 2X 3 (X=Bi, Te) compounds, defect resonance states are predicted to generate a new quantum basis for an emergent electron gas that supports diffusive electrical transport.« less

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

PubMed

Li, Chen; Lu, Jianfeng; Yang, Weitao

2017-06-07

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

Self-consistent implementation of meta-GGA functionals for the ONETEP linear-scaling electronic structure package.

PubMed

Womack, James C; Mardirossian, Narbe; Head-Gordon, Martin; Skylaris, Chris-Kriton

2016-11-28

Accurate and computationally efficient exchange-correlation functionals are critical to the successful application of linear-scaling density functional theory (DFT). Local and semi-local functionals of the density are naturally compatible with linear-scaling approaches, having a general form which assumes the locality of electronic interactions and which can be efficiently evaluated by numerical quadrature. Presently, the most sophisticated and flexible semi-local functionals are members of the meta-generalized-gradient approximation (meta-GGA) family, and depend upon the kinetic energy density, τ, in addition to the charge density and its gradient. In order to extend the theoretical and computational advantages of τ-dependent meta-GGA functionals to large-scale DFT calculations on thousands of atoms, we have implemented support for τ-dependent meta-GGA functionals in the ONETEP program. In this paper we lay out the theoretical innovations necessary to implement τ-dependent meta-GGA functionals within ONETEP's linear-scaling formalism. We present expressions for the gradient of the τ-dependent exchange-correlation energy, necessary for direct energy minimization. We also derive the forms of the τ-dependent exchange-correlation potential and kinetic energy density in terms of the strictly localized, self-consistently optimized orbitals used by ONETEP. To validate the numerical accuracy of our self-consistent meta-GGA implementation, we performed calculations using the B97M-V and PKZB meta-GGAs on a variety of small molecules. Using only a minimal basis set of self-consistently optimized local orbitals, we obtain energies in excellent agreement with large basis set calculations performed using other codes. Finally, to establish the linear-scaling computational cost and applicability of our approach to large-scale calculations, we present the outcome of self-consistent meta-GGA calculations on amyloid fibrils of increasing size, up to tens of thousands of atoms.

Self-consistent implementation of meta-GGA functionals for the ONETEP linear-scaling electronic structure package

NASA Astrophysics Data System (ADS)

Womack, James C.; Mardirossian, Narbe; Head-Gordon, Martin; Skylaris, Chris-Kriton

2016-11-01

Accurate and computationally efficient exchange-correlation functionals are critical to the successful application of linear-scaling density functional theory (DFT). Local and semi-local functionals of the density are naturally compatible with linear-scaling approaches, having a general form which assumes the locality of electronic interactions and which can be efficiently evaluated by numerical quadrature. Presently, the most sophisticated and flexible semi-local functionals are members of the meta-generalized-gradient approximation (meta-GGA) family, and depend upon the kinetic energy density, τ, in addition to the charge density and its gradient. In order to extend the theoretical and computational advantages of τ-dependent meta-GGA functionals to large-scale DFT calculations on thousands of atoms, we have implemented support for τ-dependent meta-GGA functionals in the ONETEP program. In this paper we lay out the theoretical innovations necessary to implement τ-dependent meta-GGA functionals within ONETEP's linear-scaling formalism. We present expressions for the gradient of the τ-dependent exchange-correlation energy, necessary for direct energy minimization. We also derive the forms of the τ-dependent exchange-correlation potential and kinetic energy density in terms of the strictly localized, self-consistently optimized orbitals used by ONETEP. To validate the numerical accuracy of our self-consistent meta-GGA implementation, we performed calculations using the B97M-V and PKZB meta-GGAs on a variety of small molecules. Using only a minimal basis set of self-consistently optimized local orbitals, we obtain energies in excellent agreement with large basis set calculations performed using other codes. Finally, to establish the linear-scaling computational cost and applicability of our approach to large-scale calculations, we present the outcome of self-consistent meta-GGA calculations on amyloid fibrils of increasing size, up to tens of thousands of atoms.

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.

Theoretical and experimental investigations of optical, structural and electronic properties of the lower-dimensional hybrid [NH3-(CH2)10-NH3]ZnCl4

NASA Astrophysics Data System (ADS)

El Mrabet, R.; Kassou, S.; Tahiri, O.; Belaaraj, A.; Guionneau, P.

2016-10-01

In the current study, a combination between theoretical and experimental studies has been made for the hybrid perovskite [NH3-(CH2)10-NH3]ZnCl4. The density functional theory (DFT) was performed to investigate structural and electronic properties of the tilted compound. A local approximation (LDA) and semi-local approach (GGA) were employed. The results are obtained using, respectively, the local exchange correlation functional of Perdew-Wang 92 (PW92) and semi local functional of Perdew-Burke-Ernzerhof (PBE). The optimized cell parameters are in good agreement with the experimental results. Electronic properties have been studied through the calculation of band structures and density of state (DOS), while structural properties are investigated by geometry optimization of the cell. Fritz-Haber-Institute (FHI) pseudopotentials were employed to perform all calculations. The optical diffuse reflectance spectra was mesured and applied to deduce the refractive index ( n), the extinction coefficient ( k), the absorption coefficient (α), the real and imaginary dielectric permittivity parts (ɛr,ɛi)) and the optical band gap energy Eg. The optical band gap energy value shows good consistent with that obtained from DFT calculations and reveals the insulating behavior of the material.

Curie temperature behavior in half-metallic ferromagnetic double perovskites within the electronic correlation picture

NASA Astrophysics Data System (ADS)

Estrada, F.; Guzmán, E. J.; Navarro, O.; Avignon, M.

2018-05-01

The half-metallic ferromagnetic compound Sr2FeMoO6 is considered a fundamental material to understand the role of electronic parameters controlling the half-metallic ground state and high Curie temperature in double perovskite. We present an electronic approach using the Green's function technique and the renormalization perturbation expansion method to study the thermodynamical properties of double perovskites. The model is based on a correlated electron picture with localized Fe spins and conduction electrons interacting with the local spins via a double-exchange-type mechanism. Electron correlations within the conduction band are also included in order to study the Curie temperature TC. Our results show an increases of TC by increasing the carrier density in La-doped Sr2FeMoO6 compounds in contrast to the case of uncorrelated itinerant electrons.

One-dimensional particle-in-cell simulation on the influence of electron and ion temperature on the sheath expansion process in the post-arc stage of vacuum circuit breaker

NASA Astrophysics Data System (ADS)

Mo, Yongpeng; Shi, Zongqian; Jia, Shenli; Wang, Lijun

2015-02-01

The inter-contact region of vacuum circuit breakers is filled with residual plasma at the moment when the current is zero after the burning of metal vapor arc. The residual plasma forms an ion sheath in front of the post-arc cathode. The sheath then expands towards the post-arc anode under the influence of a transient recovery voltage. In this study, a one-dimensional particle-in-cell model is developed to investigate the post-arc sheath expansion. The influence of ion and electron temperatures on the decrease in local plasma density at the post-arc cathode side and post-arc anode side is discussed. When the decay in the local plasma density develops from the cathode and anode sides into the high-density region and merges, the overall plasma density in the inter-contact region begins to decrease. Meanwhile, the ion sheath begins to expand faster. Furthermore, the theory of ion rarefaction wave only explains quantitatively the decrease in the overall plasma density at relatively low ion temperatures. With the increase of ion temperature to certain extent, another possible reason for the decrease in the overall plasma density is proposed and results from the more active thermal diffusion of plasma.

Spin flux and magnetic solitons in an interacting two-dimensional electron gas: Topology of two-valued wave functions

NASA Astrophysics Data System (ADS)

John, Sajeev; Golubentsev, Andrey

1995-01-01

It is suggested that an interacting many-electron system in a two-dimensional lattice may condense into a topological magnetic state distinct from any discussed previously. This condensate exhibits local spin-1/2 magnetic moments on the lattice sites but is composed of a Slater determinant of single-electron wave functions which exist in an orthogonal sector of the electronic Hilbert space from the sector describing traditional spin-density-wave or spiral magnetic states. These one-electron spinor wave functions have the distinguishing property that they are antiperiodic along a closed path encircling any elementary plaquette of the lattice. This corresponds to a 2π rotation of the internal coordinate frame of the electron as it encircles the plaquette. The possibility of spinor wave functions with spatial antiperiodicity is a direct consequence of the two-valuedness of the internal electronic wave function defined on the space of Euler angles describing its spin. This internal space is the topologically, doubly-connected, group manifold of SO(3). Formally, these antiperiodic wave functions may be described by passing a flux which couples to spin (rather than charge) through each of the elementary plaquettes of the lattice. When applied to the two-dimensional Hubbard model with one electron per site, this new topological magnetic state exhibits a relativistic spectrum for charged, quasiparticle excitations with a suppressed one-electron density of states at the Fermi level. For a topological antiferromagnet on a square lattice, with the standard Hartree-Fock, spin-density-wave decoupling of the on-site Hubbard interaction, there is an exact mapping of the low-energy one-electron excitation spectrum to a relativistic Dirac continuum field theory. In this field theory, the Dirac mass gap is precisely the Mott-Hubbard charge gap and the continuum field variable is an eight-component Dirac spinor describing the components of physical electron-spin amplitude on each of the four sites of the elementary plaquette in the original Hubbard model. Within this continuum model we derive explicitly the existence of hedgehog Skyrmion textures as local minima of the classical magnetic energy. These magnetic solitons carry a topological winding number μ associated with the vortex rotation of the background magnetic moment field by a phase angle 2πμ along a path encircling the soliton. Such solitons also carry a spin flux of μπ through the plaquette on which they are centered. The μ=1 hedgehog Skyrmion describes a local transition from the topological (antiperiodic) sector of the one-electron Hilbert space to the nontopological sector. We derive from first principles the existence of deep level localized electronic states within the Mott-Hubbard charge gap for the μ=1 and 2 solitons. The spectrum of localized states is symmetric about E=0 and each subgap electronic level can be occupied by a pair of electrons in which one electron resides primarily on one sublattice and the second electron on the other sublattice. It is suggested that flux-carrying solitons and the subgap electronic structure which they induce are important in understanding the physical behavior of doped Mott insulators.

Localized conductive patterning via focused electron beam reduction of graphene oxide

NASA Astrophysics Data System (ADS)

Kim, Songkil; Kulkarni, Dhaval D.; Henry, Mathias; Zackowski, Paul; Jang, Seung Soon; Tsukruk, Vladimir V.; Fedorov, Andrei G.

2015-03-01

We report on a method for "direct-write" conductive patterning via reduction of graphene oxide (GO) sheets using focused electron beam induced deposition (FEBID) of carbon. FEBID treatment of the intrinsically dielectric graphene oxide between two metal terminals opens up the conduction channel, thus enabling a unique capability for nanoscale conductive domain patterning in GO. An increase in FEBID electron dose results in a significant increase of the domain electrical conductivity with improving linearity of drain-source current vs. voltage dependence, indicative of a change of graphene oxide electronic properties from insulating to semiconducting. Density functional theory calculations suggest a possible mechanism underlying this experimentally observed phenomenon, as localized reduction of graphene oxide layers via interactions with highly reactive intermediates of electron-beam-assisted dissociation of surface-adsorbed hydrocarbon molecules. These findings establish an unusual route for using FEBID as nanoscale lithography and patterning technique for engineering carbon-based nanomaterials and devices with locally tailored electronic properties.

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.

Critic: a new program for the topological analysis of solid-state electron densities

NASA Astrophysics Data System (ADS)

Otero-de-la-Roza, A.; Blanco, M. A.; Pendás, A. Martín; Luaña, Víctor

2009-01-01

In this paper we introduce CRITIC, a new program for the topological analysis of the electron densities of crystalline solids. Two different versions of the code are provided, one adapted to the LAPW (Linear Augmented Plane Wave) density calculated by the WIEN2K package and the other to the ab initio Perturbed Ion ( aiPI) density calculated with the PI7 code. Using the converged ground state densities, CRITIC can locate their critical points, determine atomic basins and integrate properties within them, and generate several graphical representations which include topological atomic basins and primary bundles, contour maps of ρ and ∇ρ, vector maps of ∇ρ, chemical graphs, etc. Program summaryProgram title: CRITIC Catalogue identifier: AECB_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AECB_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GPL, version 3 No. of lines in distributed program, including test data, etc.: 1 206 843 No. of bytes in distributed program, including test data, etc.: 12 648 065 Distribution format: tar.gz Programming language: FORTRAN 77 and 90 Computer: Any computer capable of compiling Fortran Operating system: Unix, GNU/Linux Classification: 7.3 Nature of problem: Topological analysis of the electron density in periodic solids. Solution method: The automatic localization of the electron density critical points is based on a recursive partitioning of the Wigner-Seitz cell into tetrahedra followed by a Newton search from significant points on each tetrahedra. Plotting of and integration on the atomic basins is currently based on a new implementation of Keith's promega algorithm. Running time: Variable, depending on the task. From seconds to a few minutes for the localization of critical points. Hours to days for the determination of the atomic basins shape and properties. Times correspond to a typical 2007 PC.

An analytic formula for the relativistic incoherent Thomson backscattering spectrum for a drifting bi-Maxwellian plasma

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

Naito, O.

2015-08-15

An analytic formula has been derived for the relativistic incoherent Thomson backscattering spectrum for a drifting anisotropic plasma when the scattering vector is parallel to the drifting direction. The shape of the scattering spectrum is insensitive to the electron temperature perpendicular to the scattering vector, but its amplitude may be modulated. As a result, while the measured temperature correctly represents the electron distribution parallel to the scattering vector, the electron density may be underestimated when the perpendicular temperature is higher than the parallel temperature. Since the scattering spectrum in shorter wavelengths is greatly enhanced by the existence of drift, themore » diagnostics might be used to measure local electron current density in fusion plasmas.« less

Localized to itinerant transition of f electrons in ordered Ce films on W(110)

NASA Astrophysics Data System (ADS)

Chen, Q. Y.; Feng, W.; Xie, D. H.; Lai, X. C.; Zhu, X. G.; Huang, L.

2018-04-01

A key issue to understand the driving force and underlying physics in the isostructural γ -α transition in Cerium is the character of the 4 f states, whether it is localized or itinerant. Here the surface topography and electronic structure of the well-ordered Ce metal films on a W(110) substrate were investigated by using scanning tunneling microscopy, angle-resolved photoemission spectroscopy and density functional theory, and single-site dynamical mean-field theory calculations. Three nearly flat f bands can be observed, and a weakly dispersive quasiparticle band near the Fermi level has been directly observed at low temperature, indicating the hybridization between f electrons and conduction electrons in the low-temperature α phase. The hybridization strength becomes weaker upon increasing temperature, and the f electrons become almost fully localized at 300 K in the high-temperature γ phase. The observed localized-to-itinerant transition of the f electrons with decreasing temperature gives direct experimental proof for the changes of the 4 f character in the isostructural γ -α phase transition. Our results suggest that the character of the f electrons plays a crucial role during the γ -α phase transition.

All-electron density functional calculation on insulin with quasi-canonical localized orbitals.

PubMed

Inaba, Toru; Tahara, Saisei; Nisikawa, Nobutaka; Kashiwagi, Hiroshi; Sato, Fumitoshi

2005-07-30

An all-electron density functional (DF) calculation on insulin was performed by the Gaussian-based DF program, ProteinDF. Quasi-canonical localized orbitals (QCLOs) were used to improve the initial guess for the self-consistent field (SCF) calculation. All calculations were carried out by parallel computing on eight processors of an Itanium2 cluster (SGI Altix3700) with a theoretical peak performance of 41.6 GFlops. It took 35 h for the whole calculation. Insulin is a protein hormone consisting of two peptide chains linked by three disulfide bonds. The numbers of residues, atoms, electrons, orbitals, and auxiliary functions are 51, 790, 3078, 4439, and 8060, respectively. An all-electron DF calculation on insulin was successfully carried out, starting from connected QCLOs. Regardless of a large molecule with complicated topology, the differences in the total energy and the Mulliken atomic charge between initial and converged wavefunctions were very small. The calculation proceeded smoothly without any trial and error, suggesting that this is a promising method to obtain SCF convergence on large molecules such as proteins.

Direct Density Functional Energy Minimization using an Tetrahedral Finite Element Grid

NASA Astrophysics Data System (ADS)

Vaught, A.; Schmidt, K. E.; Chizmeshya, A. V. G.

1998-03-01

We describe an O(N) (N proportional to volume) technique for solving electronic structure problems using the finite element method (FEM). A real--space tetrahedral grid is used as a basis to represent the electronic density, of a free or periodic system and Poisson's equation is solved as a boundary value problem. Nuclear cusps are treated using a local grid consisting of radial elements. These features facilitate the implementation of complicated energy functionals and permit a direct (constrained) energy minimization with respect to the density. We demonstrate the usefulness of the scheme by calculating the binding trends and polarizabilities of a number of atoms and molecules using a number of recently proposed non--local, orbital--free kinetic energy functionals^1,2. Scaling behavior, computational efficiency and the generalization to band--structure will also be discussed. indent 0 pt øbeylines øbeyspaces skip 0 pt ^1 P. Garcia-Gonzalez, J.E. Alvarellos and E. Chacon, Phys. Rev. B 54, 1897 (1996). ^2 A. J. Thakkar, Phys.Rev.B 46, 6920 (1992).

Thermal instability in the inner coma of a comet

NASA Technical Reports Server (NTRS)

Milikh, G. M.; Sharma, A. S.

1995-01-01

The spacecraft and ground based observations of comet Halley inner coma showed a localized ion density depletion region whose origin is not well understood. Although it has been linked to a thermal instability associated with negative ions, the photodetachment lifetime of negative ions (approximately 1 sec) is too short compared to the electron attachment time scale (approximately 100 sec) for this process to have a significant effect. A mechanism for the ion density depletion based on the thermal instability of the cometary plasma due to the excitation of rotational and vibrational levels of water molecules is proposed. The electron energy losses due to these processes peak near 4000 K (0.36 eV) and at temperatures higher than this value a localized cooling leads to further cooling (thermal instability) due to the increased radiation loss. The resulting increase in recombination leads to an ion density depletion and the estimates for this depletion at comet Halley agree with the observations.

The Radio Plasma Imager Investigation on the IMAGE Spacecraft

NASA Technical Reports Server (NTRS)

Reinisch, Bodo W.; Haines, D. M.; Bibl, K.; Cheney, G.; Galkin, I. A.; Huang, X.; Myers, S. H.; Sales, G. S.; Benson, R. F.; Fung, S. F.

1999-01-01

Radio plasma imaging uses total reflection of electromagnetic waves from plasmas whose plasma frequencies equal the radio sounding frequency and whose electron density gradients are parallel to the wave normals. The Radio Plasma Imager (RPI) has two orthogonal 500-m long dipole antennas in the spin plane for near omni-directional transmission. The third antenna is a 20-m dipole. Echoes from the magnetopause, plasmasphere and cusp will be received with three orthogonal antennas, allowing the determination of their angle-of-arrival. Thus it will be possible to create image fragments of the reflecting density structures. The instrument can execute a large variety of programmable measuring programs operating at frequencies between 3 kHz and 3 MHz. Tuning of the transmit antennas provides optimum power transfer from the 10 W transmitter to the antennas. The instrument can operate in three active sounding modes: (1) remote sounding to probe magnetospheric boundaries, (2) local (relaxation) sounding to probe the local plasma, and (3) whistler stimulation sounding. In addition, there is a passive mode to record natural emissions, and to determine the local electron density and temperature by using a thermal noise spectroscopy technique.

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

DOE PAGES

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

2017-06-07

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

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

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

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

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

Structural and electronic properties of the alkali metal incommensurate phases

NASA Astrophysics Data System (ADS)

Woolman, Gavin; Naden Robinson, Victor; Marqués, Miriam; Loa, Ingo; Ackland, Graeme J.; Hermann, Andreas

2018-05-01

Under pressure, the alkali elements sodium, potassium, and rubidium adopt nonperiodic structures based on two incommensurate interpenetrating lattices. While all elements form the same "host" lattice, their "guest" lattices are all distinct. The physical mechanism that stabilizes these phases is not known, and detailed calculations are challenging due to the incommensurability of the lattices. Using a series of commensurate approximant structures, we tackle this issue using density functional theory calculations. In Na and K, the calculations prove accurate enough to reproduce not only the stability of the host-guest phases, but also the complicated pressure dependence of the host-guest ratio and the two guest-lattice transitions. We find Rb-IV to be metastable at all pressures, and suggest it is a high-temperature phase. The electronic structure of these materials is unique: they exhibit two distinct, coexisting types of electride behavior, with both fully localized pseudoanions and electrons localized in 1D wells in the host lattice, leading to low conductivity. While all phases feature pseudogaps in the electronic density of states, the perturbative free-electron picture applies to Na, but not to K and Rb, due to significant d -orbital population in the latter.

Coexistence of two electronic nano-phases on a CH 3NH 3PbI 3–xCl x surface observed in STM measurements

DOE PAGES

Yost, Andrew J.; Pimachev, Artem; Ho, Chun -Chih; ...

2016-10-10

Scanning tunneling microscopy is utilized to investigate the local density of states of a CH 3NH 3PbI 3-xCl x perovskite in cross-sectional geometry. Two electronic phases, 10-20 nm in size, with different electronic properties inside the CH 3NH 3PbI 3-xCl x perovskite layer are observed by the dI/ dV mapping and point spectra. A power law dependence of the dI/dV point spectra is revealed. In addition, the distinct electronic phases are found to have preferential orientations close to the normal direction of the film surface. Density functional theory calculations indicate that the observed electronic phases are associated with local deviationmore » of I/Cl ratio, rather than different orientations of the electric dipole moments in the ferroelectric phases. Furthermore, by comparing the calculated results with experimental data we conclude that phase A (lower contrast in dI/dV mapping at -2.0 V bias) contains a lower I/Cl ratio than that in phase B (higher contrast in dI/dV).« less

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

NASA Astrophysics Data System (ADS)

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

2017-02-01

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

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

PubMed

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

2017-02-14

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

Interpretation of monoclinic hafnia valence electron energy-loss spectra by time-dependent density functional theory

NASA Astrophysics Data System (ADS)

Hung, L.; Guedj, C.; Bernier, N.; Blaise, P.; Olevano, V.; Sottile, F.

2016-04-01

We present the valence electron energy-loss spectrum and the dielectric function of monoclinic hafnia (m -HfO2) obtained from time-dependent density-functional theory (TDDFT) predictions and compared to energy-filtered spectroscopic imaging measurements in a high-resolution transmission-electron microscope. Fermi's golden rule density-functional theory (DFT) calculations can capture the qualitative features of the energy-loss spectrum, but we find that TDDFT, which accounts for local-field effects, provides nearly quantitative agreement with experiment. Using the DFT density of states and TDDFT dielectric functions, we characterize the excitations that result in the m -HfO2 energy-loss spectrum. The sole plasmon occurs between 13 and 16 eV, although the peaks ˜28 and above 40 eV are also due to collective excitations. We furthermore elaborate on the first-principles techniques used, their accuracy, and remaining discrepancies among spectra. More specifically, we assess the influence of Hf semicore electrons (5 p and 4 f ) on the energy-loss spectrum, and find that the inclusion of transitions from the 4 f band damps the energy-loss intensity in the region above 13 eV. We study the impact of many-body effects in a DFT framework using the adiabatic local-density approximation (ALDA) exchange-correlation kernel, as well as from a many-body perspective using "scissors operators" matched to an ab initio G W calculation to account for self-energy corrections. These results demonstrate some cancellation of errors between self-energy and excitonic effects, even for excitations from the Hf 4 f shell. We also simulate the dispersion with increasing momentum transfer for plasmon and collective excitation peaks.

Simulation of electron energy loss spectra of nanomaterials with linear-scaling density functional theory

DOE PAGES

Tait, E. W.; Ratcliff, L. E.; Payne, M. C.; ...

2016-04-20

Experimental techniques for electron energy loss spectroscopy (EELS) combine high energy resolution with high spatial resolution. They are therefore powerful tools for investigating the local electronic structure of complex systems such as nanostructures, interfaces and even individual defects. Interpretation of experimental electron energy loss spectra is often challenging and can require theoretical modelling of candidate structures, which themselves may be large and complex, beyond the capabilities of traditional cubic-scaling density functional theory. In this work, we present functionality to compute electron energy loss spectra within the onetep linear-scaling density functional theory code. We first demonstrate that simulated spectra agree withmore » those computed using conventional plane wave pseudopotential methods to a high degree of precision. The ability of onetep to tackle large problems is then exploited to investigate convergence of spectra with respect to supercell size. As a result, we apply the novel functionality to a study of the electron energy loss spectra of defects on the (1 0 1) surface of an anatase slab and determine concentrations of defects which might be experimentally detectable.« less

Vinculin in subsarcolemmal densities in chicken skeletal muscle: localization and relationship to intracellular and extracellular structures.

PubMed

Shear, C R; Bloch, R J

1985-07-01

Using immunocytochemical methods we have studied the distribution of vinculin in the anterior and posterior latissimus dorsi skeletal (ALD and PLD, respectively) muscles of the adult chicken. The ALD muscle is made up of both tonic (85%) and twitch (15%) myofibers, and the PLD muscle is made up entirely of twitch myofibers. In indirect immunofluorescence, antivinculin antibodies stained specific regions adjacent to the sarcolemma of the ALD and PLD muscles. In the central and myotendinous regions of the ALD, staining of the tonic fibers was intense all around the fiber periphery. Staining of the twitch fibers of both ALD and PLD muscles was intense only at neuromuscular junctions and myotendinous regions. Electron microscopy revealed subsarcolemmal, electron-dense plaques associated with the membrane only in those regions where vinculin was localized by immunofluorescence. Using antivinculin antibody and protein A conjugated to colloidal gold, we found that the electron-dense subsarcolemmal densities in the tonic fibers of the ALD contain vinculin; no other structures were labeled. The basal lamina overlying the densities appeared to be connected to the sarcolemma by fine, filamentous structures, more enriched at these sites than elsewhere along the muscle fiber. Increased amounts of endomysial connective tissue were often found just outside the basal lamina near the densities. In tonic ALD muscle fibers, the subsarcolemmal densities were present preferentially over the I-bands. In partially contracted ALD muscle, subsarcolemmal densities adjacent to the Z-disk appeared to be connected to that structure by short filaments. We propose that in the ALD muscle, through their association with the extracellular matrix, the densities stabilize the muscle membrane and perhaps assist in force transmission.

How electronic dynamics with Pauli exclusion produces Fermi-Dirac statistics.

PubMed

Nguyen, Triet S; Nanguneri, Ravindra; Parkhill, John

2015-04-07

It is important that any dynamics method approaches the correct population distribution at long times. In this paper, we derive a one-body reduced density matrix dynamics for electrons in energetic contact with a bath. We obtain a remarkable equation of motion which shows that in order to reach equilibrium properly, rates of electron transitions depend on the density matrix. Even though the bath drives the electrons towards a Boltzmann distribution, hole blocking factors in our equation of motion cause the electronic populations to relax to a Fermi-Dirac distribution. These factors are an old concept, but we show how they can be derived with a combination of time-dependent perturbation theory and the extended normal ordering of Mukherjee and Kutzelnigg for a general electronic state. The resulting non-equilibrium kinetic equations generalize the usual Redfield theory to many-electron systems, while ensuring that the orbital occupations remain between zero and one. In numerical applications of our equations, we show that relaxation rates of molecules are not constant because of the blocking effect. Other applications to model atomic chains are also presented which highlight the importance of treating both dephasing and relaxation. Finally, we show how the bath localizes the electron density matrix.

Real-time electron density measurements from Cotton-Mouton effect in JET machine

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

Brombin, M.; Electrical Engineering Department, Padova University, via Gradenigo 6-A, 35131 Padova; Boboc, A.

Real-time density profile measurements are essential for advanced fusion tokamak operation and interferometry is a proven method for this task. Nevertheless, as a consequence of edge localized modes, pellet injections, fast density increases, or disruptions, the interferometer is subject to fringe jumps, which produce loss of the signal preventing reliable use of the measured density in a real-time feedback controller. An alternative method to measure the density is polarimetry based on the Cotton-Mouton effect, which is proportional to the line-integrated electron density. A new analysis approach has been implemented and tested to verify the reliability of the Cotton-Mouton measurements formore » a wide range of plasma parameters and to compare the density evaluated from polarimetry with that from interferometry. The density measurements based on polarimetry are going to be integrated in the real-time control system of JET since the difference with the interferometry is within one fringe for more than 90% of the cases.« less

Molecular polarizability of water from local dielectric response theory

DOE PAGES

Ge, Xiaochuan; Lu, Deyu

2017-08-08

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

Local light-induced magnetization using nanodots and chiral molecules.

PubMed

Dor, Oren Ben; Morali, Noam; Yochelis, Shira; Baczewski, Lech Tomasz; Paltiel, Yossi

2014-11-12

With the increasing demand for miniaturization, nanostructures are likely to become the primary components of future integrated circuits. Different approaches are being pursued toward achieving efficient electronics, among which are spin electronics devices (spintronics). In principle, the application of spintronics should result in reducing the power consumption of electronic devices. Recently a new, promising, effective approach for spintronics has emerged, using spin selectivity in electron transport through chiral molecules. In this work, using chiral molecules and nanocrystals, we achieve local spin-based magnetization generated optically at ambient temperatures. Through the chiral layer, a spin torque can be transferred without permanent charge transfer from the nanocrystals to a thin ferromagnetic layer, creating local perpendicular magnetization. We used Hall sensor configuration and atomic force microscopy (AFM) to measure the induced local magnetization. At low temperatures, anomalous spin Hall effects were measured using a thin Ni layer. The results may lead to optically controlled spintronics logic devices that will enable low power consumption, high density, and cheap fabrication.

Thomson-scattering measurements in the collective and noncollective regimes in laser produced plasmas (invited).

PubMed

Ross, J S; Glenzer, S H; Palastro, J P; Pollock, B B; Price, D; Tynan, G R; Froula, D H

2010-10-01

We present simultaneous Thomson-scattering measurements of light scattered from ion-acoustic and electron-plasma fluctuations in a N(2) gas jet plasma. By varying the plasma density from 1.5×10(18) to 4.0×10(19) cm(-3) and the temperature from 100 to 600 eV, we observe the transition from the collective regime to the noncollective regime in the high-frequency Thomson-scattering spectrum. These measurements allow an accurate local measurement of fundamental plasma parameters: electron temperature, density, and ion temperature. Furthermore, experiments performed in the high densities typically found in laser produced plasmas result in scattering from electrons moving near the phase velocity of the relativistic plasma waves. Therefore, it is shown that even at low temperatures relativistic corrections to the scattered power must be included.

Probing electron acceleration and x-ray emission in laser-plasma accelerators

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

Thaury, C.; Ta Phuoc, K.; Corde, S.

2013-06-15

While laser-plasma accelerators have demonstrated a strong potential in the acceleration of electrons up to giga-electronvolt energies, few experimental tools for studying the acceleration physics have been developed. In this paper, we demonstrate a method for probing the acceleration process. A second laser beam, propagating perpendicular to the main beam, is focused on the gas jet few nanosecond before the main beam creates the accelerating plasma wave. This second beam is intense enough to ionize the gas and form a density depletion, which will locally inhibit the acceleration. The position of the density depletion is scanned along the interaction lengthmore » to probe the electron injection and acceleration, and the betatron X-ray emission. To illustrate the potential of the method, the variation of the injection position with the plasma density is studied.« less

Multidimensional Visualization of MHD and Turbulence in Fusion Plasmas [Multi-dimensional Visualization of Turbulence in Fusion Plasmas

DOE PAGES

Muscatello, Christopher M.; Domier, Calvin W.; Hu, Xing; ...

2014-08-13

Here, quasi-optical imaging at sub-THz frequencies has had a major impact on fusion plasma diagnostics. Mm-wave imaging reflectometry utilizes microwaves to actively probe fusion plasmas, inferring the local properties of electron density fluctuations. Electron cyclotron emission imaging is a multichannel radiometer that passively measures the spontaneous emission of microwaves from the plasma to infer local properties of electron temperature fluctuations. These imaging diagnostics work together to diagnose the characteristics of turbulence. Important quantities such as amplitude and wavenumber of coherent fluctuations, correlation lengths and decor relation times of turbulence, and poloidal flow velocity of the plasma are readily inferred.

Plasma waves associated with the first AMPTE magnetotail barium release

NASA Technical Reports Server (NTRS)

Gurnett, D. A.; Anderson, R. R.; Bernhardt, P. A.; Luehr, H.; Haerendel, G.

1986-01-01

Plasma waves observed during the March 21, 1985, AMPTE magnetotail barium release are described. Electron plasma oscillations provided local measurements of the plasma density during both the expansion and decay phases. Immediately after the explosion, the electron density reached a peak of about 400,000/cu cm, and then started decreasing approximately as t to the -2.4 as the cloud expanded. About 6 minutes after the explosion, the electron density suddenly began to increase, reached a secondary peak of about 240/cu cm, and then slowly decayed down to the preevent level over a period of about 15 minutes. The density increase is believed to be caused by the collapse of the ion cloud into the diamagnetic cavity created by the initial expansion. The plasma wave intensities observed during the entire event were quite low. In the diamagnetic cavity, electrostatic emissions were observed near the barium ion plasma frequency, and in another band at lower frequencies. A broadband burst of electrostatic noise was also observed at the boundary of the diamagnetic cavity. Except for electron plasma oscillations, no significant wave activity was observed outside of the diamagnetic cavity.

Atomic Resolution Cryo-EM Structure of β-Galactosidase.

PubMed

Bartesaghi, Alberto; Aguerrebere, Cecilia; Falconieri, Veronica; Banerjee, Soojay; Earl, Lesley A; Zhu, Xing; Grigorieff, Nikolaus; Milne, Jacqueline L S; Sapiro, Guillermo; Wu, Xiongwu; Subramaniam, Sriram

2018-05-10

The advent of direct electron detectors has enabled the routine use of single-particle cryo-electron microscopy (EM) approaches to determine structures of a variety of protein complexes at near-atomic resolution. Here, we report the development of methods to account for local variations in defocus and beam-induced drift, and the implementation of a data-driven dose compensation scheme that significantly improves the extraction of high-resolution information recorded during exposure of the specimen to the electron beam. These advances enable determination of a cryo-EM density map for β-galactosidase bound to the inhibitor phenylethyl β-D-thiogalactopyranoside where the ordered regions are resolved at a level of detail seen in X-ray maps at ∼ 1.5 Å resolution. Using this density map in conjunction with constrained molecular dynamics simulations provides a measure of the local flexibility of the non-covalently bound inhibitor and offers further opportunities for structure-guided inhibitor design. Published by Elsevier Ltd.

Assessment of Scanning Tunneling Spectroscopy Modes Inspecting Electron Confinement in Surface-Confined Supramolecular Networks

PubMed Central

Krenner, Wolfgang; Kühne, Dirk; Klappenberger, Florian; Barth, Johannes V.

2013-01-01

Scanning tunneling spectroscopy (STS) enables the local, energy-resolved investigation of a samples surface density of states (DOS) by measuring the differential conductance (dI/dV) being approximately proportional to the DOS. It is popular to examine the electronic structure of elementary samples by acquiring dI/dV maps under constant current conditions. Here we demonstrate the intricacy of STS mapping of samples exhibiting a strong corrugation originating from electronic density and local work function changes. The confinement of the Ag(111) surface state by a porous organic network is studied with maps obtained under constant-current (CC) as well as open-feedback-loop (OFL) conditions. We show how the CC maps deviate markedly from the physically more meaningful OFL maps. By applying a renormalization procedure to the OFL data we can mimic the spurious effects of the CC mode and thereby rationalize the physical effects evoking the artefacts in the CC maps. PMID:23503526

Chorus Waves Modulation of Langmuir Waves in the Radiation Belts

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

Li, Jinxing; Bortnik, Jacob; An, Xin

Using high-resolution waveforms measured by the Van Allen Probes, we report a novel observation in the radiation belts. Namely, we show that multiband, discrete, rising-tone whistler-mode chorus emissions exhibit a one-to-one correlation with Langmuir wave bursts. Moreover, the periodic Langmuir wave bursts are generally observed at the phase location where the chorus wave E || component is oriented opposite to its propagation direction. The electron measurements show a beam in phase space density at the particle velocity that matches the parallel phase velocity of the chorus waves. Based on this evidence, we conclude that the chorus waves accelerate the suprathermalmore » electrons via Landau resonance, and generate a localized electron beam in phase space density. Consequently, the Langmuir waves are excited locally and are modulated by the chorus wave phase. As a result, this microscale interaction between chorus waves and high frequency electrostatic waves provides a new insight into the nonlinear wave-particle interaction process.« less

Chorus Waves Modulation of Langmuir Waves in the Radiation Belts

DOE PAGES

Li, Jinxing; Bortnik, Jacob; An, Xin; ...

2017-11-20

Using high-resolution waveforms measured by the Van Allen Probes, we report a novel observation in the radiation belts. Namely, we show that multiband, discrete, rising-tone whistler-mode chorus emissions exhibit a one-to-one correlation with Langmuir wave bursts. Moreover, the periodic Langmuir wave bursts are generally observed at the phase location where the chorus wave E || component is oriented opposite to its propagation direction. The electron measurements show a beam in phase space density at the particle velocity that matches the parallel phase velocity of the chorus waves. Based on this evidence, we conclude that the chorus waves accelerate the suprathermalmore » electrons via Landau resonance, and generate a localized electron beam in phase space density. Consequently, the Langmuir waves are excited locally and are modulated by the chorus wave phase. As a result, this microscale interaction between chorus waves and high frequency electrostatic waves provides a new insight into the nonlinear wave-particle interaction process.« less

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

NASA Astrophysics Data System (ADS)

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

2017-12-01

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

A Non-Local, Energy-Optimized Kernel: Recovering Second-Order Exchange and Beyond in Extended Systems

NASA Astrophysics Data System (ADS)

Bates, Jefferson; Laricchia, Savio; Ruzsinszky, Adrienn

The Random Phase Approximation (RPA) is quickly becoming a standard method beyond semi-local Density Functional Theory that naturally incorporates weak interactions and eliminates self-interaction error. RPA is not perfect, however, and suffers from self-correlation error as well as an incorrect description of short-ranged correlation typically leading to underbinding. To improve upon RPA we introduce a short-ranged, exchange-like kernel that is one-electron self-correlation free for one and two electron systems in the high-density limit. By tuning the one free parameter in our model to recover an exact limit of the homogeneous electron gas correlation energy we obtain a non-local, energy-optimized kernel that reduces the errors of RPA for both homogeneous and inhomogeneous solids. To reduce the computational cost of the standard kernel-corrected RPA, we also implement RPA renormalized perturbation theory for extended systems, and demonstrate its capability to describe the dominant correlation effects with a low-order expansion in both metallic and non-metallic systems. Furthermore we stress that for norm-conserving implementations the accuracy of RPA and beyond RPA structural properties compared to experiment is inherently limited by the choice of pseudopotential. Current affiliation: King's College London.

Validation of non-local electron heat conduction model for radiation MHD simulation in magnetized laser plasma

NASA Astrophysics Data System (ADS)

Nagatomo, Hideo; Matsuo, Kazuki; Nicolai, Pilippe; Asahina, Takashi; Fujioka, Shinsuke

2017-10-01

In laser plasma physics, application of an external magnetic field is an attractive method for various research of high energy density physics including fast ignition. Meanwhile, in the high intense laser plasma the behavior of hot electron cannot be ignored. In the radiation hydrodynamic simulation, a classical electron conduction model, Spitzer-Harm model has been used in general. However the model has its limit, and modification of the model is necessary if it is used beyond the application limit. Modified SNB model, which considering the influence of magnetic field is applied to 2-D radiation magnetohydrodynamic code PINOCO. Some experiments related the non-local model are carried out at GXII, Osaka University. In this presentation, these experimental results are shown briefly. And comparison between simulation results considering the non-local electron heat conduction mode are discussed. This study was supported JSPS KAKENHI Grant No. 17K05728.

Disorder enabled band structure engineering of a topological insulator surface

DOE PAGES

Xu, Yishuai; Chiu, Janet; Miao, Lin; ...

2017-02-03

Three-dimensional topological insulators are bulk insulators with Z 2 topological electronic order that gives rise to conducting light-like surface states. These surface electrons are exceptionally resistant to localization by non-magnetic disorder, and have been adopted as the basis for a wide range of proposals to achieve new quasiparticle species and device functionality. Recent studies have yielded a surprise by showing that in spite of resisting localization, topological insulator surface electrons can be reshaped by defects into distinctive resonance states. Here we use numerical simulations and scanning tunnelling microscopy data to show that these resonance states have significance well beyond themore » localized regime usually associated with impurity bands. Lastly, at native densities in the model Bi 2X 3 (X=Bi, Te) compounds, defect resonance states are predicted to generate a new quantum basis for an emergent electron gas that supports diffusive electrical transport.« less

A comparison of non-local electron transport models relevant to inertial confinement fusion

NASA Astrophysics Data System (ADS)

Sherlock, Mark; Brodrick, Jonathan; Ridgers, Christopher

2017-10-01

We compare the reduced non-local electron transport model developed by Schurtz et al. to Vlasov-Fokker-Planck simulations. Two new test cases are considered: the propagation of a heat wave through a high density region into a lower density gas, and a 1-dimensional hohlraum ablation problem. We find the reduced model reproduces the peak heat flux well in the ablation region but significantly over-predicts the coronal preheat. The suitability of the reduced model for computing non-local transport effects other than thermal conductivity is considered by comparing the computed distribution function to the Vlasov-Fokker-Planck distribution function. It is shown that even when the reduced model reproduces the correct heat flux, the distribution function is significantly different to the Vlasov-Fokker-Planck prediction. Two simple modifications are considered which improve agreement between models in the coronal region. This work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344.

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

PubMed

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

2011-05-14

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

DNA-based nanobiostructured devices: The role of quasiperiodicity and correlation effects

NASA Astrophysics Data System (ADS)

Albuquerque, E. L.; Fulco, U. L.; Freire, V. N.; Caetano, E. W. S.; Lyra, M. L.; de Moura, F. A. B. F.

2014-02-01

The purpose of this review is to present a comprehensive and up-to-date account of the main physical properties of DNA-based nanobiostructured devices, stressing the role played by their quasi-periodicity arrangement and correlation effects. Although the DNA-like molecule is usually described as a short-ranged correlated random ladder, artificial segments can be grown following quasiperiodic sequences as, for instance, the Fibonacci and Rudin-Shapiro ones. They have interesting properties like a complex fractal spectra of energy, which can be considered as their indelible mark, and collective properties that are not shared by their constituents. These collective properties are due to the presence of long-range correlations, which are expected to be reflected somehow in their various spectra (electronic transmission, density of states, etc.) defining another description of disorder. Although long-range correlations are responsible for the effective electronic transport at specific resonant energies of finite DNA segments, much of the anomalous spread of an initially localized electron wave-packet can be accounted by short-range pair correlations, suggesting that an approach based on the inclusion of further short-range correlations on the nucleotide distribution leads to an adequate description of the electronic properties of DNA segments. The introduction of defects may generate states within the gap, and substantially improves the conductance, specially of finite branches. They usually become exponentially localized for any amount of disorder, and have the property to tailor the electronic transport properties of DNA-based nanoelectronic devices. In particular, symmetric and antisymmetric correlations have quite distinct influence on the nature of the electronic states, and a diluted distribution of defects lead to an anomalous diffusion of the electronic wave-packet. Nonlinear contributions, arising from the coupling between electrons and the molecular vibrations, promote an electronic self-trapping, thus opening up the possibility of controlling the spreading of the electronic density by an external field. The main features of DNA-based nanobiostructured devices presented in this review will include their electronic density of states, energy profiles, thermodynamic properties, localization, correlation effects, scale laws, fractal and multifractal analysis, and anhydrous crystals of their bases, among others. New features, like other nanobiostructured devices, as well as the future directions in this field are also presented and discussed.

Quantum corrections to conductivity in graphene with vacancies

NASA Astrophysics Data System (ADS)

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

2018-06-01

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

Excitation of a global plasma mode by an intense electron beam in a dc discharge

DOE PAGES

Sydorenko, D.; Kaganovich, I. D.; Ventzek, P. L. G.; ...

2018-01-01

The interaction of an intense electron beam with a finite-length, inhomogeneous plasma is investigated numerically. The plasma density profile is maximal in the middle and decays towards the plasma edges. Two regimes of the two-stream instability are observed. In one regime, the frequency of the instability is the plasma frequency at the density maximum and plasma waves are excited in the middle of the plasma. In the other regime, the frequency of the instability matches the local plasma frequency near the edges of the plasma and the intense plasma oscillations occur near plasma boundaries. The latter regime appears sporadically andmore » only for strong electron beam currents. This instability generates a copious amount of suprathermal electrons. Finally, the energy transfer to suprathermal electrons is the saturation mechanism of the instability.« less

Excitation of a global plasma mode by an intense electron beam in a dc discharge

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

Sydorenko, D.; Kaganovich, I. D.; Ventzek, P. L. G.

The interaction of an intense electron beam with a finite-length, inhomogeneous plasma is investigated numerically. The plasma density profile is maximal in the middle and decays towards the plasma edges. Two regimes of the two-stream instability are observed. In one regime, the frequency of the instability is the plasma frequency at the density maximum and plasma waves are excited in the middle of the plasma. In the other regime, the frequency of the instability matches the local plasma frequency near the edges of the plasma and the intense plasma oscillations occur near plasma boundaries. The latter regime appears sporadically andmore » only for strong electron beam currents. This instability generates a copious amount of suprathermal electrons. Finally, the energy transfer to suprathermal electrons is the saturation mechanism of the instability.« less

Electronic structure of BaNi2As2

NASA Astrophysics Data System (ADS)

Zhou, Bo; Xu, Min; Zhang, Yan; Xu, Gang; He, Cheng; Yang, L. X.; Chen, Fei; Xie, B. P.; Cui, Xiao-Yu; Arita, Masashi; Shimada, Kenya; Namatame, Hirofumi; Taniguchi, Masaki; Dai, X.; Feng, D. L.

2011-01-01

BaNi2As2, with a first-order phase transition around 131 K, is studied by the angle-resolved photoemission spectroscopy. The measured electronic structure is compared to the local-density approximation calculations, revealing similar large electronlike bands around M¯ and differences along Γ¯-X¯. We further show that the electronic structure of BaNi2As2 is distinct from that of the sibling iron pnictides. Particularly, there is no signature of band folding, indicating no collinear spin-density-wave-related magnetic ordering. Moreover, across the strong first-order phase transition, the band shift exhibits a hysteresis, which is directly related to the significant lattice distortion in BaNi2As2.

Structural and electronic properties of M-MOF-74 (M = Mg, Co or Mn)

NASA Astrophysics Data System (ADS)

de Oliveira, Aline; de Lima, Guilherme Ferreira; De Abreu, Heitor Avelino

2018-01-01

The Metal-Organic Frameworks M-MOF-74 (M = Mg, Co or Mn) were investigated through Density Functional Theory calculations. Structural parameters and band gap energies were determined in agreement with experimental data, with errors under 2%. The methods Electron Localization Function and Quantum Theory of Atoms in Molecules were applied to the analyses of the electronic density topology of the three solids. These methodologies indicated that the bonds between the metallic cations and the oxygen atoms are predominantly ionic while the other ones are predominantly covalent. Furthermore, non-conventional hydrogen bonds were identified to Mg-MOF-74 and Co-MOF-74, which were not observed to Mn-MOF-74.

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.

Thioarsenides: A case for long-range Lewis acid-base-directed van der Waals interactions

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

Gibbs, Gerald V.; Wallace, Adam F.; Downs, R. T.

2011-04-01

Electron density distributions, bond paths, Laplacian and local energy density properties have been calculated for a number of As4Sn (n = 3,4,5) thioarsenide molecular crystals. On the basis of the distributions, the intramolecular As-S and As-As interactions classify as shared bonded interactions and the intermolecular As-S, As-As and S-S interactions classify as closed-shell van der Waals bonded interactions. The bulk of the intermolecular As-S bond paths link regions of locally concentrated electron density (Lewis base regions) with aligned regions of locally depleted electron density (Lewis acid regions) on adjacent molecules. The paths are comparable with intermolecular paths reported for severalmore » other molecular crystals that link aligned Lewis base and acid regions in a key-lock fashion, interactions that classified as long range Lewis acid-base directed van der Waals interactions. As the bulk of the intermolecular As-S bond paths (~70%) link Lewis acid-base regions on adjacent molecules, it appears that molecules adopt an arrangement that maximizes the number of As-S Lewis acid-base intermolecular bonded interactions. The maximization of the number of Lewis acid-base interactions appears to be connected with the close-packed array adopted by molecules: distorted cubic close-packed arrays are adopted for alacránite, pararealgar, uzonite, realgar and β-AsS and the distorted hexagonal close-packed arrays adopted by α- and β-dimorphite. A growth mechanism is proposed for thioarsenide molecular crystals from aqueous species that maximizes the number of long range Lewis acid-base vdW As-S bonded interactions with the resulting directed bond paths structuralizing the molecules as a molecular crystal.« less

Simulation of turbulence in the divertor region of tokamak edge plasma

NASA Astrophysics Data System (ADS)

Umansky, M. V.; Rognlien, T. D.; Xu, X. Q.

2005-03-01

Results are presented for turbulence simulations with the fluid edge turbulence code BOUT [X.Q. Xu, R.H. Cohen, Contr. Plas. Phys. 36 (1998) 158]. The present study is focussed on turbulence in the divertor leg region and on the role of the X-point in the structure of turbulence. Results of the present calculations indicate that the ballooning effects are important for the divertor fluctuations. The X-point shear leads to weak correlation of turbulence across the X-point regions, in particular for large toroidal wavenumber. For the saturated amplitudes of the divertor region turbulence it is found that amplitudes of density fluctuations are roughly proportional to the local density of the background plasma. The amplitudes of electron temperature and electric potential fluctuations are roughly proportional to the local electron temperature of the background plasma.

Quantification of Nanoscale Density Fluctuations in Biological Cells/Tissues: Inverse Participation Ratio (IPR) Analysis of Transmission Electron Microscopy Images and Implications for Early-Stage Cancer Detection

NASA Astrophysics Data System (ADS)

Pradhan, Prabhakar; Damania, Dhwanil; Joshi, Hrushikesh; Taflove, Allen; Roy, Hemant; Dravid, Vinayak; Backman, Vadim

2010-03-01

We report a study of the nanoscale mass density fluctuations of biological cells and tissues by quantifying their nanoscale light-localization properties. Transmission electron microscope (TEM) images of human cells and tissues are used to construct corresponding effective disordered optical lattices. Light-localization properties are studied by statistical analysis of the inverse participation ratio (IPR) of the eigenfunctions of these optical lattices at the nanoscales. Our results indicate elevation of the nanoscale disorder strength (e.g., refractive index fluctuations) in early carcinogenesis. Importantly, our results demonstrate that the increase in the nanoscale disorder represents the earliest structural alteration in cells undergoing carcinogenesis known to-date. Potential applications of the technique for early stage cancer detection will be discussed.

Research Update: Spatially resolved mapping of electronic structure on atomic level by multivariate statistical analysis

DOE PAGES

Belianinov, Alex; Panchapakesan, G.; Lin, Wenzhi; ...

2014-12-02

Atomic level spatial variability of electronic structure in Fe-based superconductor FeTe0.55Se0.45 (Tc = 15 K) is explored using current-imaging tunneling-spectroscopy. Multivariate statistical analysis of the data differentiates regions of dissimilar electronic behavior that can be identified with the segregation of chalcogen atoms, as well as boundaries between terminations and near neighbor interactions. Subsequent clustering analysis allows identification of the spatial localization of these dissimilar regions. Similar statistical analysis of modeled calculated density of states of chemically inhomogeneous FeTe1 x Sex structures further confirms that the two types of chalcogens, i.e., Te and Se, can be identified by their electronic signaturemore » and differentiated by their local chemical environment. This approach allows detailed chemical discrimination of the scanning tunneling microscopy data including separation of atomic identities, proximity, and local configuration effects and can be universally applicable to chemically and electronically inhomogeneous surfaces.« less

Research Update: Spatially resolved mapping of electronic structure on atomic level by multivariate statistical analysis

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

Belianinov, Alex, E-mail: belianinova@ornl.gov; Ganesh, Panchapakesan; Lin, Wenzhi

2014-12-01

Atomic level spatial variability of electronic structure in Fe-based superconductor FeTe{sub 0.55}Se{sub 0.45} (T{sub c} = 15 K) is explored using current-imaging tunneling-spectroscopy. Multivariate statistical analysis of the data differentiates regions of dissimilar electronic behavior that can be identified with the segregation of chalcogen atoms, as well as boundaries between terminations and near neighbor interactions. Subsequent clustering analysis allows identification of the spatial localization of these dissimilar regions. Similar statistical analysis of modeled calculated density of states of chemically inhomogeneous FeTe{sub 1−x}Se{sub x} structures further confirms that the two types of chalcogens, i.e., Te and Se, can be identified bymore » their electronic signature and differentiated by their local chemical environment. This approach allows detailed chemical discrimination of the scanning tunneling microscopy data including separation of atomic identities, proximity, and local configuration effects and can be universally applicable to chemically and electronically inhomogeneous surfaces.« less

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

Saudari, Sangameshwar R.; Kagan, Cherie R.; Department of Electrical and Systems Engineering, University of Pennsylvania, Philadelphia, Pennsylvania 19104

Solution-processed, ambipolar, thin-film pentacene field-effect transistors were employed to study both electron and hole transport simultaneously in a single, organic solid-state device. Electron and hole mobilities were extracted from the respective unipolar saturation regimes and show thermally activated behavior and gate voltage dependence. We fit the gate voltage dependent saturation mobility to a power law to extract the characteristic Meyer-Neldel (MN) energy, a measure of the width of the exponential distribution of localized states extending into the energy gap of the organic semiconductor. The MN energy is ∼78 and ∼28 meV for electrons and holes, respectively, which reflects a greater densitymore » of localized tail states for electrons than holes. This is consistent with the lower measured electron than hole mobility. For holes, the well-behaved linear regime allows for four-point probe measurement of the contact resistance independent mobility and separate characterization of the width of the localized density of states, yielding a consistent MN energy of 28 meV.« less

DFT description of the magnetic properties and electron localization in dinuclear di-mu-oxo-bridged manganese complexes.

PubMed

Barone, Vincenzo; Bencini, Alessandro; Gatteschi, Dante; Totti, Federico

2002-11-04

Density functional theory (DFT) was applied to describe the magnetic and electron-transfer properties of dinuclear systems containing the [MnO2Mn]n+ core, with n=0,1,2,3,4. The calculation of the potential energy surfaces (PESs) of the mixed-valence species (n=1,3) allowed the classification of these systems according to the extent of valence localization as Class II compounds, in the Robin-Day classification scheme. The fundamental frequencies corresponding to the asymmetric breathing vibration were also computed.

Local electronic effects and irradiation resistance in high-entropy alloys

DOE PAGES

Egami, Takeshi; Stocks, George Malcolm; Nicholson, Don; ...

2015-08-14

High-entropy alloys are multicomponent solid solutions in which various elements with different chemistries and sizes occupy the same crystallographic lattice sites. Thus, none of the atoms perfectly fit the lattice site, giving rise to considerable local lattice distortions and atomic-level stresses. These characteristics can be beneficial for performance under both radiation and in a high-temperature environment, making them attractive candidates as nuclear materials. We discuss electronic origin of the atomic-level stresses based upon first-principles calculations using a density functional theory approach.

State-selective optimization of local excited electronic states in extended systems

NASA Astrophysics Data System (ADS)

Kovyrshin, Arseny; Neugebauer, Johannes

2010-11-01

Standard implementations of time-dependent density-functional theory (TDDFT) for the calculation of excitation energies give access to a number of the lowest-lying electronic excitations of a molecule under study. For extended systems, this can become cumbersome if a particular excited state is sought-after because many electronic transitions may be present. This often means that even for systems of moderate size, a multitude of excited states needs to be calculated to cover a certain energy range. Here, we present an algorithm for the selective determination of predefined excited electronic states in an extended system. A guess transition density in terms of orbital transitions has to be provided for the excitation that shall be optimized. The approach employs root-homing techniques together with iterative subspace diagonalization methods to optimize the electronic transition. We illustrate the advantages of this method for solvated molecules, core-excitations of metal complexes, and adsorbates at cluster surfaces. In particular, we study the local π →π∗ excitation of a pyridine molecule adsorbed at a silver cluster. It is shown that the method works very efficiently even for high-lying excited states. We demonstrate that the assumption of a single, well-defined local excitation is, in general, not justified for extended systems, which can lead to root-switching during optimization. In those cases, the method can give important information about the spectral distribution of the orbital transition employed as a guess.

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

NASA Astrophysics Data System (ADS)

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

2018-03-01

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

Formation of the Electric Double Layer and its Effects on Moving Bodies in a Space Plasma Environment

NASA Technical Reports Server (NTRS)

Yang, Qianli; Wu, S. T.; Stone, N. H.; Li, Xiaoquing

1996-01-01

In this paper we solve the self-consistent Vlasov and Poisson equations by a numerical method to determine the local distribution function of the ion and the electron, within a thin layer near the moving body, respectively. Using these ion and electron distributions, the number density for the ions and electrons are determined, such that, the electric potential is obtained within this thin layer (i.e., measured by Debye length). Numerical results are presented for temporal evolution of the electron and ion density and its corresponding electric potential within the layer which shows the formation of electric double layer and its structures. From these numerical results, we are able to determine the maximum conditions of the electric potential, it may create satellite anomaly.

Ab Initio Study of Electronic Structure, Elastic and Transport Properties of Fluoroperovskite LiBeF3

NASA Astrophysics Data System (ADS)

Benmhidi, H.; Rached, H.; Rached, D.; Benkabou, M.

2017-04-01

The aim of this work is to investigate the electronic, mechanical, and transport properties of the fluoroperovskite compound LiBeF3 by first-principles calculations using the full-potential linear muffin-tin orbital method based on density functional theory within the local density approximation. The independent elastic constants and related mechanical properties including the bulk modulus ( B), shear modulus ( G), Young's modulus ( E), and Poisson's ratio ( ν) have been studied, yielding the elastic moduli, shear wave velocities, and Debye temperature. According to the electronic properties, this compound is an indirect-bandgap material, in good agreement with available theoretical data. The electron effective mass, hole effective mass, and energy bandgaps with their volume and pressure dependence are investigated for the first time.

Predicting critical temperatures of iron(II) spin crossover materials: Density functional theory plus U approach

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

Zhang, Yachao, E-mail: yczhang@nano.gznc.edu.cn

2014-12-07

A first-principles study of critical temperatures (T{sub c}) of spin crossover (SCO) materials requires accurate description of the strongly correlated 3d electrons as well as much computational effort. This task is still a challenge for the widely used local density or generalized gradient approximations (LDA/GGA) and hybrid functionals. One remedy, termed density functional theory plus U (DFT+U) approach, introduces a Hubbard U term to deal with the localized electrons at marginal computational cost, while treats the delocalized electrons with LDA/GGA. Here, we employ the DFT+U approach to investigate the T{sub c} of a pair of iron(II) SCO molecular crystals (αmore » and β phase), where identical constituent molecules are packed in different ways. We first calculate the adiabatic high spin-low spin energy splitting ΔE{sub HL} and molecular vibrational frequencies in both spin states, then obtain the temperature dependent enthalpy and entropy changes (ΔH and ΔS), and finally extract T{sub c} by exploiting the ΔH/T − T and ΔS − T relationships. The results are in agreement with experiment. Analysis of geometries and electronic structures shows that the local ligand field in the α phase is slightly weakened by the H-bondings involving the ligand atoms and the specific crystal packing style. We find that this effect is largely responsible for the difference in T{sub c} of the two phases. This study shows the applicability of the DFT+U approach for predicting T{sub c} of SCO materials, and provides a clear insight into the subtle influence of the crystal packing effects on SCO behavior.« less

Accelerating large scale Kohn-Sham density functional theory calculations with semi-local functionals and hybrid functionals

NASA Astrophysics Data System (ADS)

Lin, Lin

The computational cost of standard Kohn-Sham density functional theory (KSDFT) calculations scale cubically with respect to the system size, which limits its use in large scale applications. In recent years, we have developed an alternative procedure called the pole expansion and selected inversion (PEXSI) method. The PEXSI method solves KSDFT without solving any eigenvalue and eigenvector, and directly evaluates physical quantities including electron density, energy, atomic force, density of states, and local density of states. The overall algorithm scales as at most quadratically for all materials including insulators, semiconductors and the difficult metallic systems. The PEXSI method can be efficiently parallelized over 10,000 - 100,000 processors on high performance machines. The PEXSI method has been integrated into a number of community electronic structure software packages such as ATK, BigDFT, CP2K, DGDFT, FHI-aims and SIESTA, and has been used in a number of applications with 2D materials beyond 10,000 atoms. The PEXSI method works for LDA, GGA and meta-GGA functionals. The mathematical structure for hybrid functional KSDFT calculations is significantly different. I will also discuss recent progress on using adaptive compressed exchange method for accelerating hybrid functional calculations. DOE SciDAC Program, DOE CAMERA Program, LBNL LDRD, Sloan Fellowship.

Theoretical Prediction of Magnetism in C-doped TlBr

NASA Astrophysics Data System (ADS)

Zhou, Yuzhi; Haller, E. E.; Chrzan, D. C.

2014-05-01

We predict that C, N, and O dopants in TlBr can display large, localized magnetic moments. Density functional theory based electronic structure calculations show that the moments arise from partial filling of the crystal-field-split localized p states of the dopant atoms. A simple model is introduced to explain the magnitude of the moments.

Pair 2-electron reduced density matrix theory using localized orbitals

NASA Astrophysics Data System (ADS)

Head-Marsden, Kade; Mazziotti, David A.

2017-08-01

Full configuration interaction (FCI) restricted to a pairing space yields size-extensive correlation energies but its cost scales exponentially with molecular size. Restricting the variational two-electron reduced-density-matrix (2-RDM) method to represent the same pairing space yields an accurate lower bound to the pair FCI energy at a mean-field-like computational scaling of O (r3) where r is the number of orbitals. In this paper, we show that localized molecular orbitals can be employed to generate an efficient, approximately size-extensive pair 2-RDM method. The use of localized orbitals eliminates the substantial cost of optimizing iteratively the orbitals defining the pairing space without compromising accuracy. In contrast to the localized orbitals, the use of canonical Hartree-Fock molecular orbitals is shown to be both inaccurate and non-size-extensive. The pair 2-RDM has the flexibility to describe the spectra of one-electron RDM occupation numbers from all quantum states that are invariant to time-reversal symmetry. Applications are made to hydrogen chains and their dissociation, n-acene from naphthalene through octacene, and cadmium telluride 2-, 3-, and 4-unit polymers. For the hydrogen chains, the pair 2-RDM method recovers the majority of the energy obtained from similar calculations that iteratively optimize the orbitals. The localized-orbital pair 2-RDM method with its mean-field-like computational scaling and its ability to describe multi-reference correlation has important applications to a range of strongly correlated phenomena in chemistry and physics.

Electronic Correlation and Magnetism in the Ferromagnetic Metal Fe 3GeTe 2

DOE PAGES

Zhu, Jian-Xin; Janoschek, Marc; Chaves, D. S.; ...

2016-04-05

Motivated by the search for design principles of rare-earth-free strong magnets, we present a study of electronic structure and magnetic properties of the ferromagnetic metal Fe3GeTe2 within local density approximation (LDA) of the density functional theory, and its combination with dynamical mean-field theory (DMFT). For comparison to these calculations, we have measured magnetic and thermodynamic properties as well as X-ray magnetic circular dichroism and the photoemission spectrum of single crystal Fe3GeTe2. We find that the experimentally determined Sommerfeld coefficient is enhanced by an order of magnitude with respect to the LDA value. This enhancement can be partially explained by LDA+DMFT.more » Additionally, the inclusion of dynamical electronic correlation effects provides the experimentally observed magnetic moments, and the spectral density is in better agreement with photoemission data. Lastly, these results establish the importance of electronic correlations in this ferromagnet.« less

Observation of trapped-electron-mode microturbulence in reversed field pinch plasmas

NASA Astrophysics Data System (ADS)

Duff, J. R.; Williams, Z. R.; Brower, D. L.; Chapman, B. E.; Ding, W. X.; Pueschel, M. J.; Sarff, J. S.; Terry, P. W.

2018-01-01

Density fluctuations in the large-density-gradient region of improved confinement Madison Symmetric Torus reversed field pinch (RFP) plasmas exhibit multiple features that are characteristic of the trapped-electron mode (TEM). Core transport in conventional RFP plasmas is governed by magnetic stochasticity stemming from multiple long-wavelength tearing modes. Using inductive current profile control, these tearing modes are reduced, and global confinement is increased to that expected for comparable tokamak plasmas. Under these conditions, new short-wavelength fluctuations distinct from global tearing modes appear in the spectrum at a frequency of f ˜ 50 kHz, which have normalized perpendicular wavenumbers k⊥ρs≲ 0.2 and propagate in the electron diamagnetic drift direction. They exhibit a critical-gradient threshold, and the fluctuation amplitude increases with the local electron density gradient. These characteristics are consistent with predictions from gyrokinetic analysis using the Gene code, including increased TEM turbulence and transport from the interaction of remnant tearing magnetic fluctuations and zonal flow.

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.

Quasi-particle energy spectra in local reduced density matrix functional theory.

PubMed

Lathiotakis, Nektarios N; Helbig, Nicole; Rubio, Angel; Gidopoulos, Nikitas I

2014-10-28

Recently, we introduced [N. N. Lathiotakis, N. Helbig, A. Rubio, and N. I. Gidopoulos, Phys. Rev. A 90, 032511 (2014)] local reduced density matrix functional theory (local RDMFT), a theoretical scheme capable of incorporating static correlation effects in Kohn-Sham equations. Here, we apply local RDMFT to molecular systems of relatively large size, as a demonstration of its computational efficiency and its accuracy in predicting single-electron properties from the eigenvalue spectrum of the single-particle Hamiltonian with a local effective potential. We present encouraging results on the photoelectron spectrum of molecular systems and the relative stability of C20 isotopes. In addition, we propose a modelling of the fractional occupancies as functions of the orbital energies that further improves the efficiency of the method useful in applications to large systems and solids.

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

PubMed

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

2017-06-13

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

Systematic approach for simultaneously correcting the band-gap and p - d separation errors of common cation III-V or II-VI binaries in density functional theory calculations within a local density approximation

DOE PAGES

Wang, Jianwei; Zhang, Yong; Wang, Lin-Wang

2015-07-31

We propose a systematic approach that can empirically correct three major errors typically found in a density functional theory (DFT) calculation within the local density approximation (LDA) simultaneously for a set of common cation binary semiconductors, such as III-V compounds, (Ga or In)X with X = N,P,As,Sb, and II-VI compounds, (Zn or Cd)X, with X = O,S,Se,Te. By correcting (1) the binary band gaps at high-symmetry points , L, X, (2) the separation of p-and d-orbital-derived valence bands, and (3) conduction band effective masses to experimental values and doing so simultaneously for common cation binaries, the resulting DFT-LDA-based quasi-first-principles methodmore » can be used to predict the electronic structure of complex materials involving multiple binaries with comparable accuracy but much less computational cost than a GW level theory. This approach provides an efficient way to evaluate the electronic structures and other material properties of complex systems, much needed for material discovery and design.« less

Systematic approach for simultaneously correcting the band-gap and p -d separation errors of common cation III-V or II-VI binaries in density functional theory calculations within a local density approximation

NASA Astrophysics Data System (ADS)

Wang, Jianwei; Zhang, Yong; Wang, Lin-Wang

2015-07-01

We propose a systematic approach that can empirically correct three major errors typically found in a density functional theory (DFT) calculation within the local density approximation (LDA) simultaneously for a set of common cation binary semiconductors, such as III-V compounds, (Ga or In)X with X =N ,P ,As ,Sb , and II-VI compounds, (Zn or Cd)X , with X =O ,S ,Se ,Te . By correcting (1) the binary band gaps at high-symmetry points Γ , L , X , (2) the separation of p -and d -orbital-derived valence bands, and (3) conduction band effective masses to experimental values and doing so simultaneously for common cation binaries, the resulting DFT-LDA-based quasi-first-principles method can be used to predict the electronic structure of complex materials involving multiple binaries with comparable accuracy but much less computational cost than a GW level theory. This approach provides an efficient way to evaluate the electronic structures and other material properties of complex systems, much needed for material discovery and design.

One-dimensional particle-in-cell simulation on the influence of electron and ion temperature on the sheath expansion process in the post-arc stage of vacuum circuit breaker

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

Mo, Yongpeng; Shi, Zongqian; Jia, Shenli

2015-02-15

The inter-contact region of vacuum circuit breakers is filled with residual plasma at the moment when the current is zero after the burning of metal vapor arc. The residual plasma forms an ion sheath in front of the post-arc cathode. The sheath then expands towards the post-arc anode under the influence of a transient recovery voltage. In this study, a one-dimensional particle-in-cell model is developed to investigate the post-arc sheath expansion. The influence of ion and electron temperatures on the decrease in local plasma density at the post-arc cathode side and post-arc anode side is discussed. When the decay inmore » the local plasma density develops from the cathode and anode sides into the high-density region and merges, the overall plasma density in the inter-contact region begins to decrease. Meanwhile, the ion sheath begins to expand faster. Furthermore, the theory of ion rarefaction wave only explains quantitatively the decrease in the overall plasma density at relatively low ion temperatures. With the increase of ion temperature to certain extent, another possible reason for the decrease in the overall plasma density is proposed and results from the more active thermal diffusion of plasma.« less

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

NASA Astrophysics Data System (ADS)

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

2014-03-01

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

Spin fluctations and heavy fermions in the Kondo lattice

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

Khaliullin, G.G.

1994-09-01

This paper studies the spectrum of the spin and electronic excitations of the Kondo lattice at low temperatures. To avoid unphysical states, the Mattis {open_quotes}drone{close_quotes}-fermion representation for localized spins is employed. First, the known Fermi liquid properties of a single impurity are examined. The behavior of the correlator between a localized spin and the electron spin density at large distances shows that the effective interaction between electrons on the Fermi level and low-energy localized spin fluctuations scales as {rho}{sup {minus}1}, where {rho} is the band-state density. This fact is developed into a renormalization of the band spectrum in a periodicmore » lattice. If the Ruderman-Kittel-Kasuya-Yosida (RKKY) interaction between localized spins is much smaller than the Kondo fluctuation frequency {omega}{sub k}, the temperature of the crossover to the single-parameter Fermi liquid mode is determined by {omega}{sub k}. When the RKKY interaction becomes of order {omega}{sub k}, there is a new scale {omega}{sub sf}, the energy of the (antiferromagnetic) paramagnon mode, with {omega}{sub sf}{much_lt}{omega}{sub k}. Here the coherent Fermi liquid regime is realized only below a temperature T{sub coh} of order {omega}{sub sf}, while above T{sub coh} quasiparticle damping exhibits a linear temperature dependence. Finally, the nuclear-spin relaxation rate is calculated. 42 refs.« less

Long-range Coulomb forces and localized bonds.

PubMed

Preiser; Lösel; Brown; Kunz; Skowron

1999-10-01

The ionic model is shown to be applicable to all compounds in which the atoms carry a net charge and their electron density is spherically symmetric regardless of the covalent character of the bonding. By examining the electric field generated by an array of point charges placed at the positions of the ions in over 40 inorganic compounds, we show that the Coulomb field naturally partitions itself into localized regions (bonds) which are characterized by the electric flux that links neighbouring ions of opposite charge. This flux is identified with the bond valence, and Gauss' law with the valence-sum rule, providing a secure theoretical foundation for the bond-valence model. The localization of the Coulomb field provides an unambiguous definition of coordination number and our calculations show that, in addition to the expected primary coordination sphere, there are a number of weak bonds between cations and the anions in the second coordination sphere. Long-range Coulomb interactions are transmitted through the crystal by the application of Gauss' law at each of the intermediate atoms. Bond fluxes have also been calculated for compounds containing ions with non-spherical electron densities (e.g. cations with stereoactive lone electron pairs). In these cases the point-charge model continues to describe the distant field, but multipoles must be added to the point charges to give the correct local field.

Advanced electron cyclotron heating and current drive experiments on the stellarator Wendelstein 7-X

NASA Astrophysics Data System (ADS)

Stange, Torsten; Laqua, Heinrich Peter; Beurskens, Marc; Bosch, Hans-Stephan; Bozhenkov, Sergey; Brakel, Rudolf; Braune, Harald; Brunner, Kai Jakob; Cappa, Alvaro; Dinklage, Andreas; Erckmann, Volker; Fuchert, Golo; Gantenbein, Gerd; Gellert, Florian; Grulke, Olaf; Hartmann, Dirk; Hirsch, Matthias; Höfel, Udo; Kasparek, Walter; Knauer, Jens; Langenberg, Andreas; Marsen, Stefan; Marushchenko, Nikolai; Moseev, Dmitry; Pablant, Novomir; Pasch, Ekkehard; Rahbarnia, Kian; Mora, Humberto Trimino; Tsujimura, Toru; Turkin, Yuriy; Wauters, Tom; Wolf, Robert

2017-10-01

During the first operational phase (OP 1.1) of Wendelstein 7-X (W7-X) electron cyclotron resonance heating (ECRH) was the exclusive heating method and provided plasma start-up, wall conditioning, heating and current drive. Six gyrotrons were commissioned for OP1.1 and used in parallel for plasma operation with a power of up to 4.3 MW. During standard X2-heating the spatially localized power deposition with high power density allowed controlling the radial profiles of the electron temperature and the rotational transform. Even though W7-X was not fully equipped with first wall tiles and operated with a graphite limiter instead of a divertor, electron densities of n e > 3·1019 m-3 could be achieved at electron temperatures of several keV and ion temperatures above 2 keV. These plasma parameters allowed the first demonstration of a multipath O2-heating scenario, which is envisaged for safe operation near the X-cutoff-density of 1.2·1020 m-3 after full commissioning of the ECRH system in the next operation phase OP1.2.

Calculation of the spin-polarized electronic structure of an interstitial iron impurity in silicon

NASA Astrophysics Data System (ADS)

Katayama-Yoshida, H.; Zunger, Alex

1985-06-01

We apply our self-consistent, all-electron, spin-polarized Green's-function method within an impurity-centered, dynamic basis set to study the interstitial iron impurity in silicon. We use two different formulations of the interelectron interactions: the local-spin-density (LSD) formalism and the self-interaction-corrected (SIC) local-spin-density (SIC-LSD) formalism. We find that the SIC-LSD approach is needed to obtain the correct high-spin ground state of Si:Fe+. We propose a quantitative explanation to the observed donor ionization energy and the high-spin ground states for Si:Fe+ within the SIC-LSD approach. For both Si:Fe0 and Si:Fe+, this approach leads to a hyperfine field, contact spin density, and ionization energy in better agreement with experiments than the simple LSD approach. The apparent dichotomy between the covalently delocalized nature of Si:Fe as suggested on the one hand by its reduced hyperfine field (relative to the free atom) and extended spin density and by the occurrence of two closely spaced, stable charge states (within 0.4 eV) and on the other hand by the atomically localized picture (suggested, for example, by the stability of a high-spin, ground-state configuration) is resolved. We find a large reduction in the hyperfine field and contact spin density due to the covalent hybridization between the impurity 3d orbitals and the tails of the delocalized sp3 hybrid orbitals of the surrounding silicon atoms. Using the calculated results, we discuss (i) the underlying mechanism for the stability and plurality of charged states, (ii) the covalent reduction in the hyperfine field, (iii) the remarkable constancy of the impurity Mössbauer isomer shift for different charged states, (iv) comparison with the multiple charged states in ionic crystals, and (v) some related speculation about the mechanism of (Fe2+/Fe3+) oxidation-reduction ionizations in heme proteins and electron-transporting biological systems.

Moiré deflectometry using the Talbot-Lau interferometer as refraction diagnostic for High Energy Density plasmas at energies below 10 keV

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

Valdivia, M. P.; Stutman, D.; Finkenthal, M.

2014-07-15

The highly localized density gradients expected in High Energy Density (HED) plasma experiments can be characterized by x-ray phase-contrast imaging in addition to conventional attenuation radiography. Moiré deflectometry using the Talbot-Lau grating interferometer setup is an attractive HED diagnostic due to its high sensitivity to refraction induced phase shifts. We report on the adaptation of such a system for operation in the sub-10 keV range by using a combination of free standing and ultrathin Talbot gratings. This new x-ray energy explored matches well the current x-ray backlighters used for HED experiments, while also enhancing phase effects at lower electron densities.more » We studied the performance of the high magnification, low energy Talbot-Lau interferometer, for single image phase retrieval using Moiré fringe deflectometry. Our laboratory and simulation studies indicate that such a device is able to retrieve object electron densities from phase shift measurements. Using laboratory x-ray sources from 7 to 15 μm size we obtained accurate simultaneous measurements of refraction and attenuation for both sharp and mild electron density gradients.« less

Moiré deflectometry using the Talbot-Lau interferometer as refraction diagnostic for high energy density plasmas at energies below 10 keV.

PubMed

Valdivia, M P; Stutman, D; Finkenthal, M

2014-07-01

The highly localized density gradients expected in High Energy Density (HED) plasma experiments can be characterized by x-ray phase-contrast imaging in addition to conventional attenuation radiography. Moiré deflectometry using the Talbot-Lau grating interferometer setup is an attractive HED diagnostic due to its high sensitivity to refraction induced phase shifts. We report on the adaptation of such a system for operation in the sub-10 keV range by using a combination of free standing and ultrathin Talbot gratings. This new x-ray energy explored matches well the current x-ray backlighters used for HED experiments, while also enhancing phase effects at lower electron densities. We studied the performance of the high magnification, low energy Talbot-Lau interferometer, for single image phase retrieval using Moiré fringe deflectometry. Our laboratory and simulation studies indicate that such a device is able to retrieve object electron densities from phase shift measurements. Using laboratory x-ray sources from 7 to 15 μm size we obtained accurate simultaneous measurements of refraction and attenuation for both sharp and mild electron density gradients.

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

NASA Astrophysics Data System (ADS)

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

2017-10-01

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

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

NASA Astrophysics Data System (ADS)

Reshak, A. H.; Azam, Sikander

2014-05-01

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

Mars Global Surveyor Radio Science Electron Density Profiles: Interannual Variability and Implications for the Neutral Atmosphere

NASA Technical Reports Server (NTRS)

Bougher, S. W.; Engel, S.; Hinson, D. P.; Murphy, J. R.

2003-01-01

The Mars Global Surveyor (MGS) Radio Science (RS) experiment employs an ultrastable oscillator aboard the spacecraft. The signal from the oscillator to Earth is refracted by the Martian ionosphere, allowing retrieval of electron density profiles versus radius and geopotential. The present analysis is carried out on five sets of occultation measurements: (1) four obtained near northern summer solstice (Ls = 74-116, near aphelion) at high northern latitudes (64.7-77.6N), and (2) one set of profiles approaching equinox conditions (Ls = 135- 146) at high southern latitudes (64.7-69.1S). Electron density profiles (95 to 200 km) are examined over a narrow range of solar zenith angles (76.5-86.9 degrees) for local true solar times of (1) 3-4 hours and (2) 12.1 hours. Variations spanning 1-Martian year are specifically examined in the Northern hemisphere.

On the error in the nucleus-centered multipolar expansion of molecular electron density and its topology: A direct-space computational study.

PubMed

Michael, J Robert; Koritsanszky, Tibor

2017-05-28

The convergence of nucleus-centered multipolar expansion of the quantum-chemical electron density (QC-ED), gradient, and Laplacian is investigated in terms of numerical radial functions derived by projecting stockholder atoms onto real spherical harmonics at each center. The partial sums of this exact one-center expansion are compared with the corresponding Hansen-Coppens pseudoatom (HC-PA) formalism [Hansen, N. K. and Coppens, P., "Testing aspherical atom refinements on small-molecule data sets," Acta Crystallogr., Sect. A 34, 909-921 (1978)] commonly utilized in experimental electron density studies. It is found that the latter model, due to its inadequate radial part, lacks pointwise convergence and fails to reproduce the local topology of the target QC-ED even at a high-order expansion. The significance of the quantitative agreement often found between HC-PA-based (quadrupolar-level) experimental and extended-basis QC-EDs can thus be challenged.

On the error in the nucleus-centered multipolar expansion of molecular electron density and its topology: A direct-space computational study

NASA Astrophysics Data System (ADS)

Michael, J. Robert; Koritsanszky, Tibor

2017-05-01

The convergence of nucleus-centered multipolar expansion of the quantum-chemical electron density (QC-ED), gradient, and Laplacian is investigated in terms of numerical radial functions derived by projecting stockholder atoms onto real spherical harmonics at each center. The partial sums of this exact one-center expansion are compared with the corresponding Hansen-Coppens pseudoatom (HC-PA) formalism [Hansen, N. K. and Coppens, P., "Testing aspherical atom refinements on small-molecule data sets," Acta Crystallogr., Sect. A 34, 909-921 (1978)] commonly utilized in experimental electron density studies. It is found that the latter model, due to its inadequate radial part, lacks pointwise convergence and fails to reproduce the local topology of the target QC-ED even at a high-order expansion. The significance of the quantitative agreement often found between HC-PA-based (quadrupolar-level) experimental and extended-basis QC-EDs can thus be challenged.

Orbital relaxation effects on Kohn–Sham frontier orbital energies in density functional theory

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

Zhang, DaDi; Zheng, Xiao, E-mail: xz58@ustc.edu.cn; Synergetic Innovation Center of Quantum Information and Quantum Physics, University of Science and Technology of China, Hefei, Anhui 230026

2015-04-21

We explore effects of orbital relaxation on Kohn–Sham frontier orbital energies in density functional theory by using a nonempirical scaling correction approach developed in Zheng et al. [J. Chem. Phys. 138, 174105 (2013)]. Relaxation of Kohn–Sham orbitals upon addition/removal of a fractional number of electrons to/from a finite system is determined by a systematic perturbative treatment. The information of orbital relaxation is then used to improve the accuracy of predicted Kohn–Sham frontier orbital energies by Hartree–Fock, local density approximation, and generalized gradient approximation methods. The results clearly highlight the significance of capturing the orbital relaxation effects. Moreover, the proposed scalingmore » correction approach provides a useful way of computing derivative gaps and Fukui quantities of N-electron finite systems (N is an integer), without the need to perform self-consistent-field calculations for (N ± 1)-electron systems.« less

Theoretical study of porous surfaces derived from graphene and boron nitride

NASA Astrophysics Data System (ADS)

Fabris, G. S. L.; Marana, N. L.; Longo, E.; Sambrano, J. R.

2018-02-01

Porous graphene (PG), graphenylene (GP), inorganic graphenylene (IGP-BN), and porous boron nitride (PBN) single-layer have been studied via periodic density functional theory with a modified B3LYP functional and an all-electron Gaussian basis set. The structural, elastic, electronic, vibrational, and topological properties of the surfaces were investigated. The analysis showed that all porous structures had a nonzero band gap, and only PG exhibited a non-planar shape. All porous structures seem to be more susceptible to longitudinal deformation than their pristine counterparts, and GP exhibits a higher strength than graphene in the transversal direction. In addition, the electron densities of GP and IGP-BN are localized closer to the atoms, in contrast with PG and PBN, whose charge density is shifted towards the pore center; this property could find application in various fields, such as gas adsorption.

Ab-initio calculations of electronic, transport, and structural properties of boron phosphide

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

Ejembi, J. I.; Nwigboji, I. H.; Franklin, L.

2014-09-14

We present results from ab-initio, self-consistent density functional theory calculations of electronic and related properties of zinc blende boron phosphide (zb-BP). We employed a local density approximation potential and implemented the linear combination of atomic orbitals formalism. This technique follows the Bagayoko, Zhao, and Williams method, as enhanced by the work of Ekuma and Franklin. The results include electronic energy bands, densities of states, and effective masses. The calculated band gap of 2.02 eV, for the room temperature lattice constant of a=4.5383 Å, is in excellent agreement with the experimental value of 2.02±0.05 eV. Our result for the bulk modulus,more » 155.7 GPa, agrees with experiment (152–155 GPa). Our predictions for the equilibrium lattice constant and the corresponding band gap, for very low temperatures, are 4.5269 Å and 2.01 eV, respectively.« less

Electron precipitation control of the Mars nightside ionosphere

NASA Astrophysics Data System (ADS)

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

2017-12-01

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

Variations of E-region total electron content and electron density profiles over high latitudes during winter solstice 2007 using radio occultation measurements

NASA Astrophysics Data System (ADS)

Agrawal, Kajli

The space weather phenomenon involves the Sun, interplanetary space and the Earth. Different space weather conditions have diverse effects on the various layers of the Earth's atmosphere Technological advancements have created a situation in which human civilization is not only dependent on resources from deep inside the Earth, but also on the upper atmosphere and outer space region. Therefore, it is essential to improve the understanding of the impacts of space weather conditions on the ionosphere. This research focuses on the variation of total electron content (TEC) and the electron density within the E-region of the ionosphere, which extends from 80-150 km above the surface of the Earth, using radio occultation measurements obtained by COSMIC satellites and using Ionospheric Data Assimilation Four-Dimensional algorithm (IDA4D) which is used to mitigate the effects of F-region in the E-region estimation (Bust, Garner, & Gaussiran, 2004). E-region TEC and the electron density estimation for geomagnetic latitude range of 45°--80°, geomagnetic longitude range of -180°--180° and 1800--0600 MLT (magnetic local time) are presented for two active and two quiet days during winter solstice 2007. Active and quiet days are identified based on the Kp index values. Some of the important findings are (1) E-region electron peak density is higher during active days than during quiet days, and (2) during both types of days, higher density values were found at the magnetic latitude of >60° early morning MLT. Prominent E-region features (TEC and electron density) were observed during most active days over the magnetic latitude range of 60°-70° at ~02:00 MLT.

A model of the SO2 atmosphere and ionosphere of Io

NASA Technical Reports Server (NTRS)

Kumar, S.

1980-01-01

The calculations of thermal structure for an SO2 atmosphere of Io lead to exospheric temperatures in 800-1200 K range. The Pioneer 10 electron density profiles can be fit with an SO2 surface density of 1.2 x 10 to the 11th per cu cm at 5:30 pm local time and exosphere temperature of 1030 K. Low energy electrons provide the major ionization source but the solar UV absorption dominates the heating of the atmosphere due to the long wavelength absorption threshold of SO2 and large absorption cross sections.

Electronic and magnetic properties of TiO2 (co)-doped with (V, Mn)

NASA Astrophysics Data System (ADS)

Rami, R.; Rkhioui, N.; Ahl Laamara, R.; Drissi, L. B.

2017-12-01

The effect of dopage and co-dopage with vanadium and manganese on the structural, the electronic and the magnetic properties of TiO2 is studied using ab initio calculations. The calculations are based on the Korringa-Kohn-Rostoker method combined with the coherent potential approach, employing the local density approximation (LDA). The density of states are plotted in the energy diagram for different concentrations of dopants. The magnetic moments and half-metallic character of the doped compounds are investigated and the mechanism of exchange interaction is determined. In addition, the Curie temperature is given for different concentrations.

Rocket observation of electron density irregularities in the lower E region

NASA Astrophysics Data System (ADS)

Watanabe, Yuzo; Nakamura, Yoshiharu; Amemiya, Hiroshi

Results are presented on measurements of local ionospheric electron density irregularities, in the size range 3-300 km, observed by a Langmuir probe on board the S-310-16 sounding rocket launched on February 1, 1986 from Kagoshima Space Center (Japan). Results of a frequency analysis of data indicates that the spectral index of the irregularities is 0.9 to 1.8 and the irregularity amplitude is 1 to 15 percent. The amplitude reaches its maximum at the 88 km altitude. The mechanism involved in the generation of these irregularities is explained in the framework of the neutral turbulence theory.

Electronic properties of bilayer graphenes strongly coupled to interlayer stacking and an external field

DOE PAGES

Park, Changwon; Ryou, Junga; Hong, Suklyun; ...

2015-07-02

Bilayer graphene (BLG) with a tunable band gap appears interesting as an alternative to graphene for practical applications; thus, its transport properties are being actively pursued. Using density functional theory and perturbation analysis, we investigated, under an external electric field, the electronic properties of BLG in various stackings relevant to recently observed complex structures. We established the first phase diagram summarizing the stacking-dependent gap openings of BLG for a given field. Lastly, we further identified high-density midgap states, localized on grain boundaries, even under a strong field, which can considerably reduce the overall transport gap.

Shapes of Spectral Lines of Nonuniform Plasma of Electric Arc Discharge Between Copper Electrodes

NASA Astrophysics Data System (ADS)

Babich, Ida L.; Boretskij, Viacheslav F.; Veklich, Anatoly N.

2007-09-01

The radial profiles of the temperature and electron density in the plasma of the free burning electric arc between copper electrodes are studied by optical spectroscopy techniques. The electron density and the temperature in plasma as initial parameters were used in the calculation of the plasma composition in local thermodynamic equilibrium (LTE) assumption. We used the Saha's equation for copper, nitrogen and oxygen, dissociation equation for nitrogen and oxygen, the equation of plasma electrical neutrality and Dalton's law as well. So, it would be possible to determine the amounts of metal vapours in plasma.

Anomalous resistivity and superconductivity in the two-band Hubbard model with one narrow band (Review)

NASA Astrophysics Data System (ADS)

Kagan, M. Yu.; Valkov, V. V.

2011-01-01

We search for marginal Fermi-liquid behavior in the two-band Hubbard model with one narrow band. We consider the limit of low electron densities in the bands and strong intraband and interband Hubbard interactions. We analyze the influence of electron-polaron effects and other mechanisms for mass-enhancement (related to the momentum dependence of the self-energies) on the effective mass and scattering times of light and heavy components in the clean case (electron-electron scattering and no impurities). We find a tendency towards phase separation (towards negative partial compressibility of heavy particles) in the 3D case with a large mismatch between the densities of heavy and light bands in the strong coupling limit. We also find that for low temperatures and equal densities, the resistivity in a homogeneous state R(T )∝T2 behaves as a Fermi-liquid in both 3D and 2D. For temperatures greater than the effective bandwidth for heavy electrons T >Wh*, the coherence of the heavy component breaks down completely. The heavy particles move diffusively in the surrounding light particles. At the same time, light particles scatter on heavy particles as if on immobile (static) impurities. Under these conditions, the heavy component is marginal, while the light component is not. The resistivity approaches saturation for T >Wh* in the 3D case. In 2D the resistivity has a maximum and a localization tail owing to weak-localization corrections of the Altshuler-Aronov type. This behavior of resistivity in 3D could be relevant for some uranium-based heavy-fermion compounds such as UNi2Al3 and in 2D, for some other mixed-valence compounds, possibly including layered manganites. We also consider briefly the superconductive (SC) instability in this model. The leading instability tends to p-wave pairing and is governed by an enhanced Kohn-Luttinger mechanism for SC at low electron densities. The critical temperature corresponds to the pairing of heavy electrons via polarization of the light electrons in 2D.

Understanding Local and Macroscopic Electron Mobilities in the Fullerene Network of Conjugated Polymer-based Solar Cells. Time-Resolved Microwave Conductivity and Theory

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

Aguirre, Jordan C.; Arntsen, Christopher D.; Hernandez, Samuel

2013-09-23

The efficiency of bulk heterojunction (BHJ) organic photovoltaics is sensitive to the morphology of the fullerene network that transports electrons through the device. This sensitivity makes it difficult to distinguish the contrasting roles of local electron mobility (how easily electrons can transfer between neighboring fullerene molecules) and macroscopic electron mobility (how well-connected is the fullerene network on device length scales) in solar cell performance. In this work, a combination of density functional theory (DFT) calculations, flash-photolysis time-resolved microwave conductivity (TRMC) experiments, and space-charge-limit current (SCLC) mobility estimates are used to examine the roles of local and macroscopic electron mobility inmore » conjugated polymer/fullerene BHJ photovoltaics. The local mobility of different pentaaryl fullerene derivatives (so-called ‘shuttlecock’ molecules) is similar, so that differences in solar cell efficiency and SCLC mobilities result directly from the different propensities of these molecules to self-assemble on macroscopic length scales. These experiments and calculations also demonstrate that the local mobility of phenyl-C60 butyl methyl ester (PCBM) is an order of magnitude higher than that of other fullerene derivatives, explaining why PCBM has been the acceptor of choice for conjugated polymer BHJ devices even though it does not form an optimal macroscopic network. The DFT calculations indicate that PCBM's superior local mobility comes from the near-spherical nature of its molecular orbitals, which allow strong electronic coupling between adjacent molecules. In combination, DFT and TRMC techniques provide a tool for screening new fullerene derivatives for good local mobility when designing new molecules that can improve on the macroscopic electron mobility offered by PCBM.« less

The resolved layer of a collisionless, high beta, supercritical, quasi-perpendicular shock wave. I - Rankine-Hugoniot geometry, currents, and stationarity

NASA Technical Reports Server (NTRS)

Scudder, J. D.; Aggson, T. L.; Mangeney, A.; Lacombe, C.; Harvey, C. C.

1986-01-01

Data collected by the ISEE dual-spacecraft mission (on November 7, 1977) on a slowly moving, supercritical, high-beta, quasi-perpendicular bow shock are presented, and the local geometry, spatial scales, and stationarity of this shock wave are assessed in a self-consistent Rankine-Hugoniot-constrained frame of reference. Included are spatial profiles of the ac and dc magnetic and electric fields, electron and proton fluid velocities, current densities, electron and proton number densities, temperatures, pressures, and partial densities of the reflected protons. The observed layer profile is shown to be nearly phase standing and one-dimensional in a Rankine-Hugoniot frame, empirically determined by the magnetofluid parameters outside the layer proper.

Cylindrical ion-acoustic solitary waves in electronegative plasmas with superthermal electrons

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

Eslami, Parvin; Mottaghizadeh, Marzieh

2012-06-15

By using the standard reductive perturbation technique, a three-dimensional cylindrical Kadomtsev-Petviashvili equation (CKPE), which governs the dynamics of ion acoustic solitary waves (IASWs), is derived for small but finite amplitude ion-acoustic waves in cylindrical geometry in a collisionless unmagnetized plasma with kappa distributed electrons, thermal positrons, and cold ions. The generalized expansion method is used to solve analytically the CKPE. The existence regions of localized pulses are investigated. It is found that the solution of the CKPE supports only compressive solitary waves. Furthermore, the effects of superthermal electrons, the ratio of the electron temperature to positron temperature, the ratio ofmore » the positron density to electron density and direction cosine of the wave propagation on the profiles of the amplitudes, and widths of the solitary structures are examined numerically. It is shown these parameters play a vital role in the formation of ion acoustic solitary waves.« less

Non-localized trapping effects in AlGaN/GaN heterojunction field-effect transistors subjected to on-state bias stress

NASA Astrophysics Data System (ADS)

Hu, Cheng-Yu; Hashizume, Tamotsu

2012-04-01

For AlGaN/GaN heterojunction field-effect transistors, on-state-bias-stress (on-stress)-induced trapping effects were observed across the entire drain access region, not only at the gate edge. However, during the application of on-stress, the highest electric field was only localized at the drain side of the gate edge. Using the location of the highest electric field as a reference, the trapping effects at the gate edge and at the more distant access region were referred to as localized and non-localized trapping effect, respectively. Using two-dimensional-electron-gas sensing-bar (2DEG-sensing-bar) and dual-gate structures, the non-localized trapping effects were investigated and the trap density was measured to be ˜1.3 × 1012 cm-2. The effect of passivation was also discussed. It was found that both surface leakage currents and hot electrons are responsible for the non-localized trapping effects with hot electrons having the dominant effect. Since hot electrons are generated from the 2DEG channel, it is highly likely that the involved traps are mainly in the GaN buffer layer. Using monochromatic irradiation (1.24-2.81 eV), the trap levels responsible for the non-localized trapping effects were found to be located at 0.6-1.6 eV from the valence band of GaN. Both trap-assisted impact ionization and direct channel electron injection are proposed as the possible mechanisms of the hot-electron-related non-localized trapping effect. Finally, using the 2DEG-sensing-bar structure, we directly confirmed that blocking gate injected electrons is an important mechanism of Al2O3 passivation.

Imaging the electron-boson coupling in superconducting FeSe films using a scanning tunneling microscope.

PubMed

Song, Can-Li; Wang, Yi-Lin; Jiang, Ye-Ping; Li, Zhi; Wang, Lili; He, Ke; Chen, Xi; Hoffman, Jennifer E; Ma, Xu-Cun; Xue, Qi-Kun

2014-02-07

Scanning tunneling spectroscopy has been used to reveal signatures of a bosonic mode in the local quasiparticle density of states of superconducting FeSe films. The mode appears below Tc as a "dip-hump" feature at energy Ω∼4.7kBTc beyond the superconducting gap Δ. Spectra on strained regions of the FeSe films reveal simultaneous decreases in Δ and Ω. This contrasts with all previous reports on other high-Tc superconductors, where Δ locally anticorrelates with Ω. A local strong coupling model is found to reconcile the discrepancy well, and to provide a unified picture of the electron-boson coupling in unconventional superconductors.

New longitudinal mode and compression of pair ions in plasma

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

Ehsan, Zahida; Imran, Muhammad, E-mail: imransindhu@hotmail.com; Tsintsadze, N. L.

Positive and negative ions forming the so-called pair plasma differing in sign of their charge but asymmetric in mass and temperature support a new acoustic-like mode. The condition for the excitation of ion sound wave through electron beam induced Cherenkov instability is also investigated. This beam can generate a perturbation in the pair ion plasmas in the presence of electrons when there is number density, temperature, and mass difference in the two species of ions. Basic emphasis is on the focusing of ion sound waves, and we show how, in the area of localization of wave energy, the density ofmore » pair particles increases while electrons are pushed away from that region. Further, this localization of wave is dependent on the shape of the pulse. Considering the example of pancake and bullet shaped pulses, we find that only the former leads to compression of pair ions in the supersonic regime of the focusing region. Here, possible existence of regions where pure pair particles can exist may also be speculated which is not only useful from academic point of view but also to mimic the situation of plasma (electron positron asymmetric and symmetric) observed in astrophysical environment.« less

Local Coulomb explosion of boron nitride nanotubes under electron beam irradiation.

PubMed

Wei, Xianlong; Tang, Dai-Ming; Chen, Qing; Bando, Yoshio; Golberg, Dmitri

2013-04-23

In many previous reports, the engineering of nanostructures using electron beam irradiation (EBI) in a high vacuum has primarily been based on the knock-on atom displacement. Herein, we report a new phenomenon under EBI that can also be effectively used to engineer a nanostructure: local Coulomb explosion (LCE) of cantilevered multiwalled boron nitride nanotubes (BNNTs) resulted from their profound positive charging. The nanotubes are gradually shortened, while the tubular shells at free ends are torn into graphene-like pieces and then removed during LCE. The phenomenon is dependent not only on the characteristics of an incident electron beam, as in the case of a common knock-on process, but also on the cantilevered tube length. Only after the electron beam density and tube length exceed the threshold values can LCE take place, and the threshold value for one of the parameters decreases with increasing the value of the other one. A model based on the diffusion of electron-irradiation-induced holes along a BNNT is proposed to describe the positive charge accumulation and can well explain the observed LCE. LCE opens up an efficient and versatile way to engineer BNNTs and other dielectric nanostructures with a shorter time and a lower beam density than those required for the knock-on effect-based engineering.

Near-edge band structures and band gaps of Cu-based semiconductors predicted by the modified Becke-Johnson potential plus an on-site Coulomb U

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

Zhang, Yubo; Zhang, Jiawei; Wang, Youwei

Diamond-like Cu-based multinary semiconductors are a rich family of materials that hold promise in a wide range of applications. Unfortunately, accurate theoretical understanding of the electronic properties of these materials is hindered by the involvement of Cu d electrons. Density functional theory (DFT) based calculations using the local density approximation or generalized gradient approximation often give qualitative wrong electronic properties of these materials, especially for narrow-gap systems. The modified Becke-Johnson (mBJ) method has been shown to be a promising alternative to more elaborate theory such as the GW approximation for fast materials screening and predictions. However, straightforward applications of themore » mBJ method to these materials still encounter significant difficulties because of the insufficient treatment of the localized d electrons. We show that combining the promise of mBJ potential and the spirit of the well-established DFT + U method leads to a much improved description of the electronic structures, including the most challenging narrow-gap systems. A survey of the band gaps of about 20 Cu-based semiconductors calculated using the mBJ + U method shows that the results agree with reliable values to within ±0.2 eV.« less

Growth process, characterization, and modeling of electronic properties of coupled InAsSbP nanostructures

NASA Astrophysics Data System (ADS)

Marquardt, Oliver; Hickel, Tilmann; Neugebauer, Jörg; Gambaryan, Karen M.; Aroutiounian, Vladimir M.

2011-08-01

Quaternary III-V InAsSbP quantum dots (QDs) have been grown in the form of cooperative InAsSb/InAsP structures using a modified version of the liquid phase epitaxy. High resolution scanning electron microscopy, atomic force microscopy, and Fourier-transform infrared spectrometry were used to investigate these so-called nano-camomiles, mainly consisting of a central InAsSb QD surrounded by six InAsP-QDs, that shall be referred to as leaves in the following. The observed QDs average density ranges from 0.8 to 2 × 109 cm-2, with heights and widths dimensions from 2 to 20 nm and 5 to 45 nm, respectively. The average density of the leaves is equal to (6-10) × 109 cm-2 with dimensions of approx. 5 to 40 nm in width and depth. To achieve a first basic understanding of the electronic properties, we have modeled these novel nanostructures using second-order continuum elasticity theory and an eight-band k .p model to calculate the electronic structure. Our calculations found a clear localization of hole states in the central InAsSb dot. The localization of electron states, however, was found to be weak and might thus be easily influenced by external electric fields or strain.

Frontiers of controlling energy levels at interfaces

NASA Astrophysics Data System (ADS)

Koch, Norbert

The alignment of electron energy levels at interfaces between semiconductors, dielectrics, and electrodes determines the function and efficiency of all electronic and optoelectronic devices. Reliable guidelines for predicting the level alignment for a given material combination and methods to adjust the intrinsic energy landscape are needed to enable efficient engineering approaches. These are sufficiently understood for established electronic materials, e.g., Si, but for the increasing number of emerging materials, e.g., organic and 2D semiconductors, perovskites, this is work in progress. The intrinsic level alignment and the underlying mechanisms at interfaces between organic and inorganic semiconductors are discussed first. Next, methods to alter the level alignment are introduced, which all base on proper charge density rearrangement at a heterojunction. As interface modification agents we use molecular electron acceptors and donors, as well as molecular photochromic switches that add a dynamic aspect and allow device multifunctionality. For 2D semiconductors surface transfer doping with molecular acceptors/donors transpires as viable method to locally tune the Fermi-level position in the energy gap. The fundamental electronic properties of a prototypical 1D interface between intrinsic and p-doped 2D semiconductor regions are derived from local (scanning probe) and area-averaged (photoemission) spectroscopy experiments. Future research opportunities for attaining unsurpassed interface control through charge density management are discussed.

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

NASA Astrophysics Data System (ADS)

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

2017-12-01

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

Geometrical Description of fractional quantum Hall quasiparticles

NASA Astrophysics Data System (ADS)

Park, Yeje; Yang, Bo; Haldane, F. D. M.

2012-02-01

We examine a description of fractional quantum Hall quasiparticles and quasiholes suggested by a recent geometrical approach (F. D. M. Haldane, Phys. Rev. Lett. 108, 116801 (2011)) to FQH systems, where the local excess electric charge density in the incompressible state is given by a topologically-quantized ``guiding-center spin'' times the Gaussian curvature of a ``guiding-center metric tensor'' that characterizes the local shape of the correlation hole around electrons in the fluid. We use a phenomenological energy function with two ingredients: the shear distortion energy of area-preserving distortions of the fluid, and a local (short-range) approximation to the Coulomb energy of the fluctuation of charge density associated with the Gaussian curvature. Quasiparticles and quasiholes of the 1/3 Laughlin state are modeled as ``punctures'' in the incompressible fluid which then relax by geometric distortion which generates Gaussian curvature, giving rise to the charge-density profile around the topological excitation.

A study of density effects in plasmas using analytical approximations for the self-consistent potential

NASA Astrophysics Data System (ADS)

Poirier, M.

2015-06-01

Density effects in ionized matter require particular attention since they modify energies, wavefunctions and transition rates with respect to the isolated-ion situation. The approach chosen in this paper is based on the ion-sphere model involving a Thomas-Fermi-like description for free electrons, the bound electrons being described by a full quantum mechanical formalism. This permits to deal with plasmas out of thermal local equilibrium, assuming only a Maxwell distribution for free electrons. For H-like ions, such a theory provides simple and rather accurate analytical approximations for the potential created by free electrons. Emphasis is put on the plasma potential rather than on the electron density, since the energies and wavefunctions depend directly on this potential. Beyond the uniform electron gas model, temperature effects may be analyzed. In the case of H-like ions, this formalism provides analytical perturbative expressions for the energies, wavefunctions and transition rates. Explicit expressions are given in the case of maximum orbital quantum number, and compare satisfactorily with results from a direct integration of the radial Schrödinger equation. Some formulas for lower orbital quantum numbers are also proposed.

Modeling Biophysical and Biological Properties From the Characteristics of the Molecular Electron Density, Electron Localization and Delocalization Matrices, and the Electrostatic Potential

PubMed Central

Matta*, Chérif F

2014-01-01

The electron density and the electrostatic potential are fundamentally related to the molecular hamiltonian, and hence are the ultimate source of all properties in the ground- and excited-states. The advantages of using molecular descriptors derived from these fundamental scalar fields, both accessible from theory and from experiment, in the formulation of quantitative structure-to-activity and structure-to-property relationships, collectively abbreviated as QSAR, are discussed. A few such descriptors encode for a wide variety of properties including, for example, electronic transition energies, pKa's, rates of ester hydrolysis, NMR chemical shifts, DNA dimers binding energies, π-stacking energies, toxicological indices, cytotoxicities, hepatotoxicities, carcinogenicities, partial molar volumes, partition coefficients (log P), hydrogen bond donor capacities, enzyme–substrate complementarities, bioisosterism, and regularities in the genetic code. Electronic fingerprinting from the topological analysis of the electron density is shown to be comparable and possibly superior to Hammett constants and can be used in conjunction with traditional bulk and liposolubility descriptors to accurately predict biological activities. A new class of descriptors obtained from the quantum theory of atoms in molecules' (QTAIM) localization and delocalization indices and bond properties, cast in matrix format, is shown to quantify transferability and molecular similarity meaningfully. Properties such as “interacting quantum atoms (IQA)” energies which are expressible into an interaction matrix of two body terms (and diagonal one body “self” terms, as IQA energies) can be used in the same manner. The proposed QSAR-type studies based on similarity distances derived from such matrix representatives of molecular structure necessitate extensive investigation before their utility is unequivocally established. © 2014 The Author and the Journal of Computational Chemistry Published by Wiley Periodicals, Inc. PMID:24777743

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

PubMed

Morishita, Tetsuya

2009-05-21

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

Density functional theory calculations of III-N based semiconductors with mBJLDA

NASA Astrophysics Data System (ADS)

Gürel, Hikmet Hakan; Akıncı, Özden; Ünlü, Hilmi

2017-02-01

In this work, we present first principles calculations based on a full potential linear augmented plane-wave method (FP-LAPW) to calculate structural and electronic properties of III-V based nitrides such as GaN, AlN, InN in a zinc-blende cubic structure. First principles calculation using the local density approximation (LDA) and generalized gradient approximation (GGA) underestimate the band gap. We proposed a new potential called modified Becke-Johnson local density approximation (MBJLDA) that combines modified Becke-Johnson exchange potential and the LDA correlation potential to get better band gap results compared to experiment. We compared various exchange-correlation potentials (LSDA, GGA, HSE, and MBJLDA) to determine band gaps and structural properties of semiconductors. We show that using MBJLDA density potential gives a better agreement with experimental data for band gaps III-V nitrides based semiconductors.

Ab-initio Density Functional Theory (DFT) Studies of Electronic, Transport, and Bulk Properties of Sodium Oxide (Na2O)

NASA Astrophysics Data System (ADS)

Polin, Daniel; Ziegler, Joshua; Malozovsky, Yuriy; Bagayoko, Diola

We present the findings of ab-initio calculations of electronic, transport, and structural properties of cubic sodium oxide (Na2O). These results were obtained using density functional theory (DFT), specifically a local density approximation (LDA) potential, and the linear combination of Gaussian orbitals (LCGO). Our implementation of LCGO followed the Bagayoko, Zhao, and Williams method as enhanced by the work of Ekuma and Franklin (BZW-EF). We describe the electronic band structure of Na2O with a direct band gap of 2.22 eV. Our results include predicted values for the electronic band structure and associated energy eigenvalues, the total and partial density of states (DOS and pDOS), the equilibrium lattice constant of Na2O, and the bulk modulus. We have also calculated the electron and holes effective masses in the Γ to L, Γ to X, and Γ to K directions. Acknowledgments: This work was funded in part by the National Science Foundation (NSF) and the Louisiana Board of Regents, through LASiGMA [Award Nos. EPS- 1003897, NSF (2010-15)-RII-SUBR] and NSF HRD-1002541, the US Department of Energy - National, Nuclear Security Administration (NNSA) (Award No. DE- NA0002630), LaSPACE, and LONI-SUBR.

A generalized electron energy probability function for inductively coupled plasmas under conditions of nonlocal electron kinetics

NASA Astrophysics Data System (ADS)

Mouchtouris, S.; Kokkoris, G.

2018-01-01

A generalized equation for the electron energy probability function (EEPF) of inductively coupled Ar plasmas is proposed under conditions of nonlocal electron kinetics and diffusive cooling. The proposed equation describes the local EEPF in a discharge and the independent variable is the kinetic energy of electrons. The EEPF consists of a bulk and a depleted tail part and incorporates the effect of the plasma potential, Vp, and pressure. Due to diffusive cooling, the break point of the EEPF is eVp. The pressure alters the shape of the bulk and the slope of the tail part. The parameters of the proposed EEPF are extracted by fitting to measure EEPFs (at one point in the reactor) at different pressures. By coupling the proposed EEPF with a hybrid plasma model, measurements in the gaseous electronics conference reference reactor concerning (a) the electron density and temperature and the plasma potential, either spatially resolved or at different pressure (10-50 mTorr) and power, and (b) the ion current density of the electrode, are well reproduced. The effect of the choice of the EEPF on the results is investigated by a comparison to an EEPF coming from the Boltzmann equation (local electron kinetics approach) and to a Maxwellian EEPF. The accuracy of the results and the fact that the proposed EEPF is predefined renders its use a reliable alternative with a low computational cost compared to stochastic electron kinetic models at low pressure conditions, which can be extended to other gases and/or different electron heating mechanisms.

Dynamic Structure Factor: An Introduction

NASA Astrophysics Data System (ADS)

Sturm, K.

1993-02-01

The doubly differential cross-section for weak inelastic scattering of waves or particles by manybody systems is derived in Born approximation and expressed in terms of the dynamic structure factor according to van Hove. The application of this very general scheme to scattering of neutrons, x-rays and high-energy electrons is discussed briefly. The dynamic structure factor, which is the space and time Fourier transform of the density-density correlation function, is a property of the many-body system independent of the external probe and carries information on the excitation spectrum of the system. The relation of the electronic structure factor to the density-density response function defined in linear-response theory is shown using the fluctuation-dissipation theorem. This is important for calculations, since the response function can be calculated approximately from the independent-particle response function in self-consistent field approximations, such as the random-phase approximation or the local-density approximation of the density functional theory. Since the density-density response function also determines the dielectric function, the dynamic structure can be expressed by the dielectric function.

Correlating electronic transport to atomic structures in self-assembled quantum wires.

PubMed

Qin, Shengyong; Kim, Tae-Hwan; Zhang, Yanning; Ouyang, Wenjie; Weitering, Hanno H; Shih, Chih-Kang; Baddorf, Arthur P; Wu, Ruqian; Li, An-Ping

2012-02-08

Quantum wires, as a smallest electronic conductor, are expected to be a fundamental component in all quantum architectures. The electronic conductance in quantum wires, however, is often dictated by structural instabilities and electron localization at the atomic scale. Here we report on the evolutions of electronic transport as a function of temperature and interwire coupling as the quantum wires of GdSi(2) are self-assembled on Si(100) wire-by-wire. The correlation between structure, electronic properties, and electronic transport are examined by combining nanotransport measurements, scanning tunneling microscopy, and density functional theory calculations. A metal-insulator transition is revealed in isolated nanowires, while a robust metallic state is obtained in wire bundles at low temperature. The atomic defects lead to electron localizations in isolated nanowire, and interwire coupling stabilizes the structure and promotes the metallic states in wire bundles. This illustrates how the conductance nature of a one-dimensional system can be dramatically modified by the environmental change on the atomic scale. © 2012 American Chemical Society

Negative differential resistance in electron tunneling in ultrathin films near the two-dimensional limit

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

Batabyal, R.; Abdul Wasey, A. H. M.; Mahato, J. C.

We report on our observation of negative differential resistance (NDR) in electron tunneling conductance in atomic-scale ultrathin Ag films on Si(111) substrates. NDR was observed by scanning tunneling spectroscopy measurements. The tunneling conductance depends on the electronic local density of states (LDOS) of the sample. We show that the sample bias voltage, at which negative differential resistance and peak negative conductance occur, depends on the film thickness. This can be understood from the variation in the LDOS of the Ag films as a function of film thickness down to the two-dimensional limit of one atomic layer. First principles density functionalmore » theory calculations have been used to explain the results.« less

The Mesoscale Ionospheric Simulation Testbed (MIST) Regional Data Assimilation Model (Invited)

NASA Astrophysics Data System (ADS)

Comberiate, J.; Kelly, M. A.; Miller, E.; Paxton, L.

2013-12-01

The Mesoscale Ionospheric Simulation Testbed (MIST) provides a regional nowcast and forecast of electron density values and has sufficient resolution to include equatorial plasma bubbles. The SSUSI instrument on the DMSP F18 satellite has high-resolution nightly observations of plasma bubbles at 8 PM local time throughout the current solar maximum. MIST can assimilate SSUSI UV observations, GPS TEC measurements, and SCINDA S4 readings simultaneously into a single scintillation map over a region of interest. MIST also models ionospheric physics to provide a short-term UHF scintillation forecast based on assimilated data. We will present examples of electron density and scintillation maps from MIST. We will also discuss the potential to predict scintillation occurrence up to 6 hours in advance using observations of the equatorial arcs from SSUSI observations at 5:30 PM local time on the DMSP F17 satellite.

Midlatitude sporadic-E layers

NASA Technical Reports Server (NTRS)

Miller, K. L.; Smith, L. G.

1976-01-01

The partially transparent echo from midlatitude sporadic E layers was recorded by ionosondes between the blanketing frequency and the maximum frequency. The theory that the midlatitude sporadic E layers are not uniform in the horizontal plane but contain localized regions of high electron density was evaluated using data obtained by incoherent scatter radar and found to provide a satisfactory explanation. The main features of midlatitude sporadic E layers are consistent with the convergence of metallic ions as described by the wind shear theory applied to gravity waves and tides. The interference of gravity waves with other gravity waves and tides can be recognized in the altitudes of occurrence and the structure of the layers. Small scale horizontal irregularities are attributed in some cases to critical level effects and in others to fluid instabilities. The convergence of a meteor trail can, under some circumstances, account for localized enhancement of the electron density in the layer.

Electron band structure of the high pressure cubic phase of AlH3

NASA Astrophysics Data System (ADS)

Shi, Hongliang; Zarifi, Niliffar; Yim, Wai-Leung; Tse, J. S.

2012-07-01

The electronic band structure of the cubic Pm3n phase of AlH3 stable above 100 GPa is examined with semi-local, Tran-Blaha modified Becke-Johnson local density approximation (TB-mBJLDA), screened hybrid density functionals and GW methods. The shift of the conduction band to higher energy with increasing pressure is predicted by all methods. However, there are significant differences in detail band structure. In the pressure range from 90 to160 GPa, semi-local, hybrid functional and TB-mBJLDA calculations predicted that AlH3 is a poor metal. In comparison, GW calculations show a gap opening at 160 GPa and AlH3 becomes a small gap semi-conductor. From the trends of the calculated band shifts, it can be concluded that the favourable conditions leading to the nesting of Fermi surfaces predicted by semi-local calculation have disappeared if the exchange term is included. The results highlight the importance of the correction to the exchange energy on the band structure of hydrogen dominant dense metal hydrides at high pressure hydrides and may help to rationalize the absence of superconductivity in AlH3 from experimental measurements.

The Role of Localized Compressional Ultra-low Frequency Waves in Energetic Electron Precipitation

NASA Astrophysics Data System (ADS)

Rae, I. Jonathan; Murphy, Kyle R.; Watt, Clare E. J.; Halford, Alexa J.; Mann, Ian R.; Ozeke, Louis G.; Sibeck, David G.; Clilverd, Mark A.; Rodger, Craig J.; Degeling, Alex W.; Forsyth, Colin; Singer, Howard J.

2018-03-01

Typically, ultra-low frequency (ULF) waves have historically been invoked for radial diffusive transport leading to acceleration and loss of outer radiation belt electrons. At higher frequencies, very low frequency waves are generally thought to provide a mechanism for localized acceleration and loss through precipitation into the ionosphere of radiation belt electrons. In this study we present a new mechanism for electron loss through precipitation into the ionosphere due to a direct modulation of the loss cone via localized compressional ULF waves. We present a case study of compressional wave activity in tandem with riometer and balloon-borne electron precipitation across keV-MeV energies to demonstrate that the experimental measurements can be explained by our new enhanced loss cone mechanism. Observational evidence is presented demonstrating that modulation of the equatorial loss cone can occur via localized compressional wave activity, which greatly exceeds the change in pitch angle through conservation of the first and second adiabatic invariants. The precipitation response can be a complex interplay between electron energy, the localization of the waves, the shape of the phase space density profile at low pitch angles, ionospheric decay time scales, and the time dependence of the electron source; we show that two pivotal components not usually considered are localized ULF wave fields and ionospheric decay time scales. We conclude that enhanced precipitation driven by compressional ULF wave modulation of the loss cone is a viable candidate for direct precipitation of radiation belt electrons without any additional requirement for gyroresonant wave-particle interaction. Additional mechanisms would be complementary and additive in providing means to precipitate electrons from the radiation belts during storm times.

Inhomogeneity induced and appropriately parameterized semilocal exchange and correlation energy functionals in two-dimensions.

PubMed

Patra, Abhilash; Jana, Subrata; Samal, Prasanjit

2018-04-07

The construction of meta generalized gradient approximations based on the density matrix expansion (DME) is considered as one of the most accurate techniques to design semilocal exchange energy functionals in two-dimensional density functional formalism. The exchange holes modeled using DME possess unique features that make it a superior entity. Parameterized semilocal exchange energy functionals based on the DME are proposed. The use of different forms of the momentum and flexible parameters is to subsume the non-uniform effects of the density in the newly constructed semilocal functionals. In addition to the exchange functionals, a suitable correlation functional is also constructed by working upon the local correlation functional developed for 2D homogeneous electron gas. The non-local effects are induced into the correlation functional by a parametric form of one of the newly constructed exchange energy functionals. The proposed functionals are applied to the parabolic quantum dots with a varying number of confined electrons and the confinement strength. The results obtained with the aforementioned functionals are quite satisfactory, which indicates why these are suitable for two-dimensional quantum systems.

Inhomogeneity induced and appropriately parameterized semilocal exchange and correlation energy functionals in two-dimensions

NASA Astrophysics Data System (ADS)

Patra, Abhilash; Jana, Subrata; Samal, Prasanjit

2018-04-01

The construction of meta generalized gradient approximations based on the density matrix expansion (DME) is considered as one of the most accurate techniques to design semilocal exchange energy functionals in two-dimensional density functional formalism. The exchange holes modeled using DME possess unique features that make it a superior entity. Parameterized semilocal exchange energy functionals based on the DME are proposed. The use of different forms of the momentum and flexible parameters is to subsume the non-uniform effects of the density in the newly constructed semilocal functionals. In addition to the exchange functionals, a suitable correlation functional is also constructed by working upon the local correlation functional developed for 2D homogeneous electron gas. The non-local effects are induced into the correlation functional by a parametric form of one of the newly constructed exchange energy functionals. The proposed functionals are applied to the parabolic quantum dots with a varying number of confined electrons and the confinement strength. The results obtained with the aforementioned functionals are quite satisfactory, which indicates why these are suitable for two-dimensional quantum systems.

The nature of the interaction of dimethylselenide with IIIA group element compounds.

PubMed

Madzhidov, Timur I; Chmutova, Galina A

2013-05-16

The first systematic theoretical study of the nature of intermolecular bonding of dimethylselenide as donor and IIIA group element halides as acceptors was made with the help of the approach of Quantum Theory of Atoms in Molecules. Density Functional Theory with "old" Sapporo triple-ζ basis sets was used to calculate geometry, thermodynamics, and wave function of Me2Se···AX3 complexes. The analysis of the electron density distribution and the Laplacian of the electron density allowed us to reveal and explain the tendencies in the influence of the central atom (A = B, Al, Ga, In) and halogen (X = F, Cl, Br, I) on the nature of Se···A bonding. Significant changes in properties of the selenium lone pair upon complexation were described by means of the analysis of the Laplacian of the charge density. Charge transfer characteristics and the contributions to it from electron localization and delocalization were analyzed in terms of localization and delocalization indexes. Common features of the complexation and differences in the nature of bonding were revealed. Performed analysis evidenced that gallium and indium halide complexes can be attributed to charge transfer-driven complexes; aluminum halides complexes seem to be mainly of an electrostatic nature. The nature of bonding in different boron halides essentially varies; these complexes are stabilized mainly by covalent Se···B interaction. In all the complexes under study covalence of the Se···A interaction is rather high.

Self-consistent fluid modeling and simulation on a pulsed microwave atmospheric-pressure argon plasma jet

NASA Astrophysics Data System (ADS)

Chen, Zhaoquan; Yin, Zhixiang; Chen, Minggong; Hong, Lingli; Xia, Guangqing; Hu, Yelin; Huang, Yourui; Liu, Minghai; Kudryavtsev, A. A.

2014-10-01

In present study, a pulsed lower-power microwave-driven atmospheric-pressure argon plasma jet has been introduced with the type of coaxial transmission line resonator. The plasma jet plume is with room air temperature, even can be directly touched by human body without any hot harm. In order to study ionization process of the proposed plasma jet, a self-consistent hybrid fluid model is constructed in which Maxwell's equations are solved numerically by finite-difference time-domain method and a fluid model is used to study the characteristics of argon plasma evolution. With a Guass type input power function, the spatio-temporal distributions of the electron density, the electron temperature, the electric field, and the absorbed power density have been simulated, respectively. The simulation results suggest that the peak values of the electron temperature and the electric field are synchronous with the input pulsed microwave power but the maximum quantities of the electron density and the absorbed power density are lagged to the microwave power excitation. In addition, the pulsed plasma jet excited by the local enhanced electric field of surface plasmon polaritons should be the discharge mechanism of the proposed plasma jet.

The role of local repulsion in superconductivity in the Hubbard-Holstein model

NASA Astrophysics Data System (ADS)

Lin, Chungwei; Wang, Bingnan; Teo, Koon Hoo

2017-01-01

We examine the superconducting solution in the Hubbard-Holstein model using Dynamical Mean Field Theory. The Holstein term introduces the site-independent Boson fields coupling to local electron density, and has two competing influences on superconductivity: The Boson field mediates the effective electron-electron attraction, which is essential for the S-wave electron pairing; the same coupling to the Boson fields also induces the polaron effect, which makes the system less metallic and thus suppresses superconductivity. The Hubbard term introduces an energy penalty U when two electrons occupy the same site, which is expected to suppress superconductivity. By solving the Hubbard-Holstein model using Dynamical Mean Field theory, we find that the Hubbard U can be beneficial to superconductivity under some circumstances. In particular, we demonstrate that when the Boson energy Ω is small, a weak local repulsion actually stabilizesthe S-wave superconducting state. This behavior can be understood as an interplay between superconductivity, the polaron effect, and the on-site repulsion: As the polaron effect is strong and suppresses superconductivity in the small Ω regime, the weak on-site repulsion reduces the polaron effect and effectively enhances superconductivity. Our calculation elucidates the role of local repulsion in the conventional S-wave superconductors.

Electronic structure of gadolinium complexes in ZnO in the GW approximation

NASA Astrophysics Data System (ADS)

Rosa, A. L.; Frauenheim, Th.

2018-04-01

The role of intrinsic defects has been investigated to determine binding energies and the electronic structure of Gd complexes in ZnO. We use density-functional theory and the GW method to show that the presence of vacancies and interstitials affect the electronic structure of Gd doped ZnO. However, the strong localization of the Gd-f and d states suggest that carrier mediated ferromagnetism in this material may be difficult to achieve.

Field emission properties and strong localization effect in conduction mechanism of nanostructured perovskite LaNiO{sub 3}

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

Kamble, Ramesh B., E-mail: rbk.physics@coep.ac.in; Department of Physics, College of Engineering, Pune 411005, Maharashtra; Tanty, Narendra

2016-08-22

We report the potential field emission of highly conducting metallic perovskite lanthanum nickelate (LaNiO{sub 3}) from the nanostructured pyramidal and whisker shaped tips as electron emitters. Nano particles of lanthanum nickelate (LNO) were prepared by sol-gel route. Structural and morphological studies have been carried out. Field emission of LNO exhibited high emission current density, J = 3.37 mA/cm{sup 2} at a low threshold electric field, E{sub th} = 16.91 V/μm, obeying Fowler–Nordheim tunneling. The DC electrical resistivity exhibited upturn at 11.6 K indicating localization of electron at low temperature. Magnetoresistance measurement at different temperatures confirmed strong localization in nanostructured LNO obeying Anderson localization effect at low temperature.

The Structure of Titan's Ionosphere from 10 Years of Cassini Measurements: Solar Cycle and Saturn Local Time Dependence

NASA Astrophysics Data System (ADS)

Edberg, N. J. T.; Kurth, W. S.; Gurnett, D. A.; Andrews, D. J.; Vigren, E.; Shebanits, O.; Agren, K.; Wahlund, J. E.; Opgenoorth, H. J.; Holmberg, M.; Jackman, C. M.; Cravens, T.; Bertucci, C.; Dougherty, M. K.

2014-12-01

We present measurements from the Cassini Radio and Plasma Wave Science/Langmuir probe (RPWS/LP) instrument of the electron density in the ionosphere of Titan from the first ~100 flybys (2004-2014). After more than 10 years of measurements a good number of measurements exists from Titan's ionosphere. This allows for statistical studies of the structure of Titan's ionosphere. The electron density has been shown to vary significantly from one flyby to the next, as well as on longer time scales and here we discern some of the reasons for the observed ionospheric variability. Firstly, following the rise to the recent solar maximum we show how the ionospheric peak density, normalized to a common solar zenith angle, Nnorm clearly varies with the ~11-year solar cycle. Nnorm correlates well with the solar energy flux Fe and we find that Nnorm ∝ Fek, with k = 0.54 ± 0.18, which is close to the theoretical value of 0.5. Secondly, we present results that indicate that the ionospheric density in the topside ionosphere (altitude range 1200-2400 km) are generally significantly increased, roughly by a factor of 2, when Titan is located in the post-midnight sector of Saturn, i.e. at Saturn local times 00 - 03 h, compared to other local time sectors. We suggest that this increase could be caused by additional particle impact ionization from reconnection events in the Saturn tail.

Observational investigation of ionospheric turbulent spectral content in relation to geomagnetic field variations and local seismicity

NASA Astrophysics Data System (ADS)

Contadakis, M. E.; Arambelos, D.; Asteriadis, G.; Pikridas, Ch.; Spatalas, S.; Chatzinikos, M.

2006-04-01

Atmospheric and underground explosions as well as shallow earthquakes producing strong vertical ground displacement, are known to produce pressure waves that propagates at infrasonic speeds in the atmosphere. At ionospheric altitudes these waves are coupled to ionospheric gravity waves and induce variations in the ionospheric electron density. On the other hand local lithospheric density, ion inhalation, temperature or electromagnetic field variations, produced by the local tectonic activity during the earthquake preparation period, induces near surface atmospheric variations and affect the ionospheric density through the Lithospher-Atmosphere- Ionosphere Coupling. That is the lithospheric near surface tectonic activity results to local pre- co- and post seismic disturbances on the ionospheric Total Electron Content (TEC). Nevertheless these disturbances are mixed with disturbances induced to the ionospher by a number of agents such as tropospheric jets, magnetic storms and sub-storms, solar activity, ionosphere-magnetosphere coupling etc, and a major problem is to discriminate the influence of those agents from the influence of the local tectonic activity. In this paper we present the results of the wavelet analysis of TVEC variations over a network of 4 GPS stations, depicted from EUREF-EPN network, covering the whole area of Greece. Our results indicate that 1) Disturbances with period higher than 3 hours have a Universal origin i.e. earth-tides, Aurora or Equatorial anomaly. 2) Disturbances with periods equal or smaller than 3 hours are of local origin. 3) Strong Variations of geomagnetic field affect the disturbances of all periods. 4) Disturbances with period 3 hours present a good coherency in the measurements of more than one GPS stations. In concluding disturbances with period equal or less than 3 hours are suitable for de

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.

Origin of the different transport properties of electron and hole polarons in an ambipolar polyselenophene-based conjugated polymer

NASA Astrophysics Data System (ADS)

Chen, Zhuoying; Bird, Matthew; Lemaur, Vincent; Radtke, Guillaume; Cornil, Jérôme; Heeney, Martin; McCulloch, Iain; Sirringhaus, Henning

2011-09-01

Understanding the mechanisms limiting ambipolar transport in conjugated polymer field-effect transistors (FETs) is of both fundamental and practical interest. Here, we present a systematic study comparing hole and electron charge transport in an ambipolar conjugated polymer, semicrystalline poly(3,3''-di-n-decylterselenophene) (PSSS). Starting from a detailed analysis of the device characteristics and temperature/charge-density dependence of the mobility, we interpret the difference between hole and electron transport through both the Vissenberg-Matters and the mobility-edge model. To obtain microscopic insight into the quantum mechanical wave function of the charges at a molecular level, we combine charge modulation spectroscopy (CMS) measuring the charge-induced absorption signatures from positive and negative polarons in these ambipolar FETs with corresponding density functional theory (DFT) calculations. We observe a significantly higher switch-on voltage for electrons than for holes due to deep electron trap states, but also a higher activation energy of the mobility for mobile electrons. The CMS spectra reveal that the electrons that remain mobile and contribute to the FET current have a wave function that is more localized onto a single polymer chain than that of holes, which is extended over several polymer chains. We interpret this as evidence that the transport properties of the mobile electrons in PSSS are still affected by the presence of deep electron traps. The more localized electron state could be due to the mobile electrons interacting with shallow trap states in the vicinity of a chemical, potentially water-related, impurity that might precede the capture of the electron into a deeply trapped state.

Unraveling orbital hybridization of triplet emitters at the metal-organic interface.

PubMed

Ewen, Pascal R; Sanning, Jan; Doltsinis, Nikos L; Mauro, Matteo; Strassert, Cristian A; Wegner, Daniel

2013-12-27

We have investigated the structural and electronic properties of phosphorescent planar platinum(II) complexes at the interface of Au(111) with submolecular resolution using combined scanning tunneling microscopy and spectroscopy as well as density functional theory. Our analysis shows that molecule-substrate coupling and lateral intermolecular interactions are weak. While the ligand orbitals remain essentially unchanged upon contact with the substrate, we found modified electronic behavior at the Pt atom due to local hybridization and charge transfer to the substrate. Thus, this novel class of phosphorescent molecules exhibits well-defined and tunable interaction with its local environment.

Electron Temperature and Density in Local Helicity Injection and High betat Plasmas

NASA Astrophysics Data System (ADS)

Schlossberg, David J.

Tokamak startup in a spherical torus (ST) and an ST-based fusion nuclear science facility can greatly benefit from using non-inductive methods. The Pegasus Toroidal Experiment has developed a non-inductive startup technique using local helicity injection (LHI). Electron temperature, T e(r), and density, ne( r), profiles during LHI are unknown. These profiles are critical for understanding both the physics of the injection and relaxation mechanisms, as well as for extrapolating this technique to larger devices. A new Thomson scattering system has been designed, installed, and used to characterize Te(r, t) and ne(r, t) during LHI. The diagnostic leverages new technology in image intensified CCD cameras, high-efficiency diffraction gratings, and reliable Nd:YAG lasers. Custom systems for stray light mitigation, fast shuttering, and precision timing have been developed and implemented. The overall system provides a low-maintenance, economic, and effective means to explore novel physics regimes in Pegasus. Electron temperature and density profiles during LHI have been measured for the first time. Results indicate Te(r) peaked in the core of plasmas, and sustained while plasmas are coupled to injection drive. Electron densities also peak near the core of the tokamak, up to local values of n e ˜ 1.5 x 1019 m -3. A comparison of Te( r, t) has been made between discharges with dominant drive voltage from induction versus helicity injection. In both cases Te ( r, t) profiles remain peaked, with values for Te ,max > 150 eV in dominantly helicity-driven plasmas using high-field side LHI. Sustained values of betat ˜ 100% have been demonstrated in a tokamak for the first time. Plasmas are created and driven entirely non-solenoidally, and exhibit MHD stability. Measured temperature and density profiles are used to constrain magnetic equilibrium reconstructions, which calculate 80% < betat < 100% throughout a toroidal field ramp-down. For a continued decrease in the toroidal field these plasmas disrupt near the ideal MHD no-wall stability limit predicted by the DCON code. Mode analyses of predicted and measured MHD agree, and suggest discharges terminate by an intermediate-m, n=1 external mode. A localized region of minimum |B| has been identified in these discharges, and modeling shows access to it depends on both plasma pressure and magnetic geometry. This magnetic well is shown to persist over several milliseconds, in both constant toroidal field and ramp-down cases.

Probing the structural and dynamical properties of liquid water with models including non-local electron correlation

NASA Astrophysics Data System (ADS)

Del Ben, Mauro; Hutter, Jürg; VandeVondele, Joost

2015-08-01

Water is a ubiquitous liquid that displays a wide range of anomalous properties and has a delicate structure that challenges experiment and simulation alike. The various intermolecular interactions that play an important role, such as repulsion, polarization, hydrogen bonding, and van der Waals interactions, are often difficult to reproduce faithfully in atomistic models. Here, electronic structure theories including all these interactions at equal footing, which requires the inclusion of non-local electron correlation, are used to describe structure and dynamics of bulk liquid water. Isobaric-isothermal (NpT) ensemble simulations based on the Random Phase Approximation (RPA) yield excellent density (0.994 g/ml) and fair radial distribution functions, while various other density functional approximations produce scattered results (0.8-1.2 g/ml). Molecular dynamics simulation in the microcanonical (NVE) ensemble based on Møller-Plesset perturbation theory (MP2) yields dynamical properties in the condensed phase, namely, the infrared spectrum and diffusion constant. At the MP2 and RPA levels of theory, ice is correctly predicted to float on water, resolving one of the anomalies as resulting from a delicate balance between van der Waals and hydrogen bonding interactions. For several properties, obtaining quantitative agreement with experiment requires correction for nuclear quantum effects (NQEs), highlighting their importance, for structure, dynamics, and electronic properties. A computed NQE shift of 0.6 eV for the band gap and absorption spectrum illustrates the latter. Giving access to both structure and dynamics of condensed phase systems, non-local electron correlation will increasingly be used to study systems where weak interactions are of paramount importance.

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

The nonlocal electron kinetics for a low-pressure glow discharge dusty plasma

NASA Astrophysics Data System (ADS)

Liang, Yonggan; Wang, Ying; Li, Hui; Tian, Ruihuan; Yuan, Chengxun; Kudryavtsev, A. A.; Rabadanov, K. M.; Wu, Jian; Zhou, Zhongxiang; Tian, Hao

2018-05-01

The nonlocal electron kinetic model based on the Boltzmann equation is developed in low-pressure argon glow discharge dusty plasmas. The additional electron-dust elastic and inelastic collision processes are considered when solving the kinetic equation numerically. The orbital motion limited theory and collision enhanced collection approximation are employed to calculate the dust surface potential. The electron energy distribution function (EEDF), effective electron temperature Teff, and dust surface potential are investigated under different plasma and dust conditions by solving the Boltzmann and the dust charging current balance equations self-consistently. A comparison of the calculation results obtained from nonlocal and local kinetic models is made. It is shown that the appearance of dust particles leads to a deviation of the EEDF from its original profile for both nonlocal and local kinetic models. With the increase in dust density and size, the effective electron temperature and dust surface potential decrease due to the high-energy electron loss on the dust surface. Meanwhile, the nonlocal and local results differ much from each other under the same calculation condition. It is concluded that, for low-pressure (PR ≤ 1 cm*Torr) glow discharge dusty plasmas, the existence of dust particles will amplify the difference of local and nonlocal EEDFs, which makes the local kinetic model more improper to determine the main parameters of the positive column. The nonlocal kinetic model should be used for the calculation of the EEDFs and dusty plasma parameters.

Communication: Recovering the flat-plane condition in electronic structure theory at semi-local DFT cost

NASA Astrophysics Data System (ADS)

Bajaj, Akash; Janet, Jon Paul; Kulik, Heather J.

2017-11-01

The flat-plane condition is the union of two exact constraints in electronic structure theory: (i) energetic piecewise linearity with fractional electron removal or addition and (ii) invariant energetics with change in electron spin in a half filled orbital. Semi-local density functional theory (DFT) fails to recover the flat plane, exhibiting convex fractional charge errors (FCE) and concave fractional spin errors (FSE) that are related to delocalization and static correlation errors. We previously showed that DFT+U eliminates FCE but now demonstrate that, like other widely employed corrections (i.e., Hartree-Fock exchange), it worsens FSE. To find an alternative strategy, we examine the shape of semi-local DFT deviations from the exact flat plane and we find this shape to be remarkably consistent across ions and molecules. We introduce the judiciously modified DFT (jmDFT) approach, wherein corrections are constructed from few-parameter, low-order functional forms that fit the shape of semi-local DFT errors. We select one such physically intuitive form and incorporate it self-consistently to correct semi-local DFT. We demonstrate on model systems that jmDFT represents the first easy-to-implement, no-overhead approach to recovering the flat plane from semi-local DFT.

Density functional theory fragment descriptors to quantify the reactivity of a molecular family: application to amino acids.

PubMed

Senet, P; Aparicio, F

2007-04-14

By using the exact density functional theory, one demonstrates that the value of the local electronic softness of a molecular fragment is directly related to the polarization charge (Coulomb hole) induced by a test electron removed (or added) from (at) the fragment. Our finding generalizes to a chemical group a formal relation between these molecular descriptors recently obtained for an atom in a molecule using an approximate atomistic model [P. Senet and M. Yang, J. Chem. Sci. 117, 411 (2005)]. In addition, a practical ab initio computational scheme of the Coulomb hole and related local descriptors of reactivity of a molecular family having in common a similar fragment is presented. As a blind test, the method is applied to the lateral chains of the 20 isolated amino acids. One demonstrates that the local softness of the lateral chain is a quantitative measure of the similarity of the amino acids. It predicts the separation of amino acids in different biochemical groups (aliphatic, basic, acidic, sulfur contained, and aromatic). The present approach may find applications in quantitative structure activity relationship methodology.

Valency configuration of transition metal impurities in ZnO

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

Petit, Leon; Schulthess, Thomas C; Svane, Axel

2006-01-01

We use the self-interaction corrected local spin-density approximation to investigate the ground state valency configuration of transition metal (TM=Mn, Co) impurities in n- and p-type ZnO. We find that in pure Zn{sub 1-x}TM{sub x}O, the localized TM{sup 2+} configuration is energetically favored over the itinerant d-electron configuration of the local spin density (LSD) picture. Our calculations indicate furthermore that the (+/0) donor level is situated in the ZnO gap. Consequently, for n-type conditions, with the Fermi energy {epsilon}F close to the conduction band minimum, TM remains in the 2+ charge state, while for p-type conditions, with {epsilon}F close to themore » valence band maximum, the 3+ charge state is energetically preferred. In the latter scenario, modeled here by co-doping with N, the additional delocalized d-electron charge transfers into the entire states at the top of the valence band, and hole carriers will only exist, if the N concentration exceeds the TM impurity concentration.« less

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.

Anomalous resistivity and the origin of heavy mass in the two-band Hubbard model with one narrow band

NASA Astrophysics Data System (ADS)

Kagan, M. Yu.; Val'kov, V. V.

2011-07-01

We search for marginal Fermi-liquid behavior [1] in the two-band Hubbard model with one narrow band. We consider the limit of low electron densities in the bands and strong intraband and interband Hubbard interactions. We analyze the influence of electron polaron effect [2] and other mechanisms of mass enhancement (related to momentum dependence of the self-energies) on the effective mass and scattering times of light and heavy components in the clean case (electron-electron scattering and no impurities). We find the tendency towards phase separation (towards negative partial compressibility of heavy particles) in the 3D case for a large mismatch between the densities of heavy and light bands in the strong-coupling limit. We also observe that for low temperatures and equal densities, the homogeneous state resistivity R( T) ˜ T 2 behaves in a Fermi-liquid fashion in both 3D and 2D cases. For temperatures higher than the effective bandwidth for heavy electrons T > W {*/ h }, the coherent behavior of the heavy component is totally destroyed. The heavy particles move diffusively in the surrounding of light particles. At the same time, the light particles scatter on the heavy ones as if on immobile (static) impurities. In this regime, the heavy component is marginal, while the light one is not. The resistivity saturates for T > W {*/ h } in the 3D case. In 2D, the resistivity has a maximum and a localization tail due to weak-localization corrections of the Altshuler-Aronov type [3]. Such behavior of resistivity could be relevant for some uranium-based heavy-fermion compounds like UNi2Al3 in 3D and for some other mixed-valence compounds possibly including layered manganites in 2D. We also briefly consider the superconductive (SC) instability in the model. The leading instability is towards the p-wave pairing and is governed by the enhanced Kohn-Luttinger [4] mechanism of SC at low electron density. The critical temperature corresponds to the pairing of heavy electrons via polarization of the light ones in 2D.

Magnetic Interactions at the Nanoscale in Trilayer Titanates

NASA Astrophysics Data System (ADS)

Cao, Yanwei; Yang, Zhenzhong; Kareev, M.; Liu, Xiaoran; Meyers, D.; Middey, S.; Choudhury, D.; Shafer, P.; Guo, Jiandong; Freeland, J. W.; Arenholz, E.; Gu, Lin; Chakhalian, J.

2016-02-01

We report on the phase diagram of competing magnetic interactions at the nanoscale in engineered ultrathin trilayer heterostructures of LaTiO3 /SrTiO3/YTiO3 , in which the interfacial inversion symmetry is explicitly broken. Combined atomic layer resolved scanning transmission electron microscopy with electron energy loss spectroscopy and electrical transport have confirmed the formation of a spatially separated two-dimensional electron liquid and high density two-dimensional localized magnetic moments at the LaTiO3 /SrTiO3 and SrTiO3 /YTiO3 interfaces, respectively. Resonant soft x-ray linear dichroism spectroscopy has demonstrated the presence of orbital polarization of the conductive LaTiO3 /SrTiO3 and localized SrTiO3 /YTiO3 electrons. Our results provide a route with prospects for exploring new magnetic interfaces, designing a tunable two-dimensional d -electron Kondo lattice, and potential spin Hall applications.

Many-particle-effects in the theory of the extended X-ray absorption fine structure

NASA Astrophysics Data System (ADS)

Tran Thoai, D. B.; Ekardt, W.

1981-10-01

The Lee-Beni-procedure for the calculation of the extended X-ray absorption fine structure (EXAFS) is extended so as to include the effects of the electronic charge density outside the localized muffin-tin potentials. In our scheme EXAFS is caused by back-scattering of an elementary excitation of a homogeneous electron gas by localized energy dependent many-particle muffin-tin potentials. The difference between the two schemes is negligible at large k's, as expected from physical grounds. However, at small and intermediate k-values the difference is quite large. The effect of the outer electrons as compared to the Lee-Beni-model is twofold. First, they renormalize the scattered electron in the usual way. Second, they are missing within the scattering muffin-tins. Hence, we avoid to count some of the electrons twice. Results are presented for Cu as an example.

Coarse-grained models using local-density potentials optimized with the relative entropy: Application to implicit solvation

NASA Astrophysics Data System (ADS)

Sanyal, Tanmoy; Shell, M. Scott

2016-07-01

Bottom-up multiscale techniques are frequently used to develop coarse-grained (CG) models for simulations at extended length and time scales but are often limited by a compromise between computational efficiency and accuracy. The conventional approach to CG nonbonded interactions uses pair potentials which, while computationally efficient, can neglect the inherently multibody contributions of the local environment of a site to its energy, due to degrees of freedom that were coarse-grained out. This effect often causes the CG potential to depend strongly on the overall system density, composition, or other properties, which limits its transferability to states other than the one at which it was parameterized. Here, we propose to incorporate multibody effects into CG potentials through additional nonbonded terms, beyond pair interactions, that depend in a mean-field manner on local densities of different atomic species. This approach is analogous to embedded atom and bond-order models that seek to capture multibody electronic effects in metallic systems. We show that the relative entropy coarse-graining framework offers a systematic route to parameterizing such local density potentials. We then characterize this approach in the development of implicit solvation strategies for interactions between model hydrophobes in an aqueous environment.

Investigation of surface boundary conditions for continuum modeling of RF plasmas

NASA Astrophysics Data System (ADS)

Wilson, A.; Shotorban, B.

2018-05-01

This work was motivated by a lacking general consensus in the exact form of the boundary conditions (BCs) required on the solid surfaces for the continuum modeling of Radiofrequency (RF) plasmas. Various kinds of number and energy density BCs on solid surfaces were surveyed, and how they interacted with the electric potential BC to affect the plasma was examined in two fundamental RF plasma reactor configurations. A second-order local mean energy approximation with equations governing the electron and ion number densities and the electron energy density was used to model the plasmas. Zero densities and various combinations of drift, diffusion, and thermal fluxes were considered to set up BCs. It was shown that the choice of BC can have a significant impact on the sheath and bulk plasma. The thermal and diffusion fluxes to the surface were found to be important. A pure drift BC for dielectric walls failed to produce a sheath.

Structural, Electronic and Dynamical Properties of Curium Monopnictides: Density Functional Calculations

NASA Astrophysics Data System (ADS)

Roondhe, Basant; Upadhyay, Deepak; Som, Narayan; Pillai, Sharad B.; Shinde, Satyam; Jha, Prafulla K.

2017-03-01

The structural, electronic, dynamical and thermodynamical properties of CmX (X = N, P, As, Sb, and Bi) compounds are studied using first principles calculations within density functional theory. The Perdew-Burke-Ernzerhof spin polarized generalized gradient approximation and Perdew-Wang (PW) spin polarized local density approximation as the exchange correlational functionals are used in these calculations. There is a good agreement between the present and previously reported data. The calculated electronic density of states suggests that the curium monopnictides are metallic in nature, which is consistent with earlier studies. The significant values of magnetic moment suggest their magnetic nature. The phonon dispersion curves and phonon density of states are also calculated, which depict the dynamical stability of these compounds. There is a significant separation between the optical and acoustical phonon branches. The temperature dependence of the thermodynamical functions are also calculated and discussed. Internal energy and vibrational contribution to the Helmholtz free energy increases and decreases, respectively, with temperature. The entropy increases with temperature. The specific heat at constant volume and Debye temperature obey Debye theory. The temperature variation of the considered thermodynamical functions is in line with those of other crystalline solids.

Plasma observations at venus with galileo.

PubMed

Frank, L A; Paterson, W R; Ackerson, K L; Coroniti, F V; Vasyliunas, V M

1991-09-27

Plasma measurements were obtained with the Galileo spacecraft during an approximately 3.5-hour interval in the vicinity of Venus on 10 February 1990. Several crossings of the bow shock in the local dawn sector were recorded before the spacecraft passed into the solar wind upstream from this planet. Although observations of ions of the solar wind and the postshock magnetosheath plasmas were not possible owing to the presence of a sunshade for thermal protection of the instrument, solar wind densities and bulk speeds were determined from the electron velocity distributions. A magnetic field-aligned distribution of hotter electrons or ;;strahl'' was also found in the solar wind. Ions streaming into the solar wind from the bow shock were detected. Electron heating at the bow shock,

Atomic-Scale Fingerprint of Mn Dopant at the Surface of Sr3(Ru1−xMnx)2O7

PubMed Central

Li, Guorong; Li, Qing; Pan, Minghu; Hu, Biao; Chen, Chen; Teng, Jing; Diao, Zhenyu; Zhang, Jiandi; Jin, Rongying; Plummer, E. W.

2013-01-01

Chemical doping in materials is known to give rise to emergent phenomena. These phenomena are extremely difficult to predict a priori, because electron-electron interactions are entangled with local environment of assembled atoms. Scanning tunneling microscopy and low energy electron diffraction are combined to investigate how the local electronic structure is correlated with lattice distortion on the surface of Sr3(Ru1−xMnx)2O7, which has double-layer building blocks formed by (Ru/Mn)O6 octahedra with rotational distortion. The presence of doping-dependent tilt distortion of (Ru/Mn)O6 octahedra at the surface results in a C2v broken symmetry in contrast with the bulk C4v counterpart. It also enables us to observe two Mn sites associated with the octahedral rotation in the bulk through the “chirality” of local electronic density of states surrounding Mn, which is randomly distributed. These results serve as fingerprint of chemical doping on the atomic scale. PMID:24108411

Exploration of momentum evolution and three-dimensional localization in recombined electron wave packets

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

Zeibel, J. G.; Jones, R. R.

2003-08-01

Picosecond ''half-cycle'' pulses (HCPs) have been used to produce electronic wave packets by recombining photoelectrons with their parent ions. The time-dependent momentum distributions of the bound wave packets are probed using a second HCP and the impulsive momentum retrieval (IMR) method. For a given delay between the initial photoionization event and the HCP recombination, classical trajectory simulations predict pronounced periodic wave packet motion for a restricted range of recombining HCP amplitudes. This motion is characterized by the repeated formation and collapse of a highly localized spike in the three-dimensional electron probability density at a large distance from the nucleus. Ourmore » experiments confirm that oscillatory wave packet motion occurs only for certain recombination ''kick'' strengths. Moreover, the measured time-dependent momentum distributions are consistent with the predicted formation of a highly localized electron packet. We demonstrate a variation of the IMR in which amplitude modulation of the HCP probe field is employed to suppress noise and allow for a more direct recovery of electron momentum from experimental ionization data.« less

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.

A density-functional study on the electronic and vibrational properties of layered antimony telluride.

PubMed

Stoffel, Ralf P; Deringer, Volker L; Simon, Ronnie E; Hermann, Raphaël P; Dronskowski, Richard

2015-03-04

We present a comprehensive survey of electronic and lattice-dynamical properties of crystalline antimony telluride (Sb2Te3). In a first step, the electronic structure and chemical bonding have been investigated, followed by calculations of the atomic force constants, phonon dispersion relationships and densities of states. Then, (macroscopic) physical properties of Sb2Te3 have been computed, namely, the atomic thermal displacement parameters, the Grüneisen parameter γ, the volume expansion of the lattice, and finally the bulk modulus B. We compare theoretical results from three popular and economic density-functional theory (DFT) approaches: the local density approximation (LDA), the generalized gradient approximation (GGA), and a posteriori dispersion corrections to the latter. Despite its simplicity, the LDA shows excellent performance for all properties investigated-including the Grüneisen parameter, which only the LDA is able to recover with confidence. In the absence of computationally more demanding hybrid DFT methods, the LDA seems to be a good choice for further lattice dynamical studies of Sb2Te3 and related layered telluride materials.

Electronic structure and magneto-optical effects in CeSb

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

Liechtenstein, A.I.; Antropov, V.P.; Harmon, B.N.

1994-04-15

The electronic structure and magneto-optical spectra of CeSb have been calculated using the self-consistent local-density approximation with explicit on-site Coulomb parameters for the correlated [ital f] state of cerium. The essential electronic structure of cerium antimonide consists of one occupied [ital f] band, predominantly with orbital [ital m]=[minus]3 character and spin [sigma]=1 located 2 eV below the Fermi level and interacting with broad Sb [ital p] bands crossing [ital E][sub [ital F

Characterization of Thin Film Materials using SCAN meta-GGA, an Accurate Nonempirical Density Functional

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

Buda, I. G.; Lane, C.; Barbiellini, B.

We discuss self-consistently obtained ground-state electronic properties of monolayers of graphene and a number of ’beyond graphene’ compounds, including films of transition-metal dichalcogenides (TMDs), using the recently proposed strongly constrained and appropriately normed (SCAN) meta-generalized gradient approximation (meta-GGA) to the density functional theory. The SCAN meta-GGA results are compared with those based on the local density approximation (LDA) as well as the generalized gradient approximation (GGA). As expected, the GGA yields expanded lattices and softened bonds in relation to the LDA, but the SCAN meta-GGA systematically improves the agreement with experiment. Our study suggests the efficacy of the SCAN functionalmore » for accurate modeling of electronic structures of layered materials in high-throughput calculations more generally.« less

Fermi orbital derivatives in self-interaction corrected density functional theory: Applications to closed shell atoms

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

Pederson, Mark R., E-mail: mark.pederson@science.doe.gov

2015-02-14

A recent modification of the Perdew-Zunger self-interaction-correction to the density-functional formalism has provided a framework for explicitly restoring unitary invariance to the expression for the total energy. The formalism depends upon construction of Löwdin orthonormalized Fermi-orbitals which parametrically depend on variational quasi-classical electronic positions. Derivatives of these quasi-classical electronic positions, required for efficient minimization of the self-interaction corrected energy, are derived and tested, here, on atoms. Total energies and ionization energies in closed-shell singlet atoms, where correlation is less important, using the Perdew-Wang 1992 Local Density Approximation (PW92) functional, are in good agreement with experiment and non-relativistic quantum-Monte-Carlo results albeitmore » slightly too low.« less

Characterization of Thin Film Materials using SCAN meta-GGA, an Accurate Nonempirical Density Functional

DOE PAGES

Buda, I. G.; Lane, C.; Barbiellini, B.; ...

2017-03-23

We discuss self-consistently obtained ground-state electronic properties of monolayers of graphene and a number of ’beyond graphene’ compounds, including films of transition-metal dichalcogenides (TMDs), using the recently proposed strongly constrained and appropriately normed (SCAN) meta-generalized gradient approximation (meta-GGA) to the density functional theory. The SCAN meta-GGA results are compared with those based on the local density approximation (LDA) as well as the generalized gradient approximation (GGA). As expected, the GGA yields expanded lattices and softened bonds in relation to the LDA, but the SCAN meta-GGA systematically improves the agreement with experiment. Our study suggests the efficacy of the SCAN functionalmore » for accurate modeling of electronic structures of layered materials in high-throughput calculations more generally.« less

Block-localized wavefunction (BLW) method at the density functional theory (DFT) level.

PubMed

Mo, Yirong; Song, Lingchun; Lin, Yuchun

2007-08-30

The block-localized wavefunction (BLW) approach is an ab initio valence bond (VB) method incorporating the efficiency of molecular orbital (MO) theory. It can generate the wavefunction for a resonance structure or diabatic state self-consistently by partitioning the overall electrons and primitive orbitals into several subgroups and expanding each block-localized molecular orbital in only one subspace. Although block-localized molecular orbitals in the same subspace are constrained to be orthogonal (a feature of MO theory), orbitals between different subspaces are generally nonorthogonal (a feature of VB theory). The BLW method is particularly useful in the quantification of the electron delocalization (resonance) effect within a molecule and the charge-transfer effect between molecules. In this paper, we extend the BLW method to the density functional theory (DFT) level and implement the BLW-DFT method to the quantum mechanical software GAMESS. Test applications to the pi conjugation in the planar allyl radical and ions with the basis sets of 6-31G(d), 6-31+G(d), 6-311+G(d,p), and cc-pVTZ show that the basis set dependency is insignificant. In addition, the BLW-DFT method can also be used to elucidate the nature of intermolecular interactions. Examples of pi-cation interactions and solute-solvent interactions will be presented and discussed. By expressing each diabatic state with one BLW, the BLW method can be further used to study chemical reactions and electron-transfer processes whose potential energy surfaces are typically described by two or more diabatic states.

Minimizing performance degradation induced by interfacial recombination in perovskite solar cells through tailoring of the transport layer electronic properties

NASA Astrophysics Data System (ADS)

Xu, Liang; Molaei Imenabadi, Rouzbeh; Vandenberghe, William G.; Hsu, Julia W. P.

2018-03-01

The performance of hybrid organic-inorganic metal halide perovskite solar cells is investigated using one-dimensional drift-diffusion device simulations. We study the effects of interfacial defect density, doping concentration, and electronic level positions of the charge transport layer (CTL). Choosing CTLs with a favorable band alignment, rather than passivating CTL-perovskite interfacial defects, is shown to be beneficial for maintaining high power-conversion efficiency, due to reduced minority carrier density arising from a favorable local electric field profile. Insights from this study provide theoretical guidance on practical selection of CTL materials for achieving high-performance perovskite solar cells.

Investigation of structural, electronic, elastic and optical properties of Cd1-x-yZnxHgyTe alloys

NASA Astrophysics Data System (ADS)

Tamer, M.

2016-06-01

Structural, optical and electronic properties and elastic constants of Cd1-x-yZnx HgyTe alloys have been studied by employing the commercial code Castep based on density functional theory. The generalized gradient approximation and local density approximation were utilized as exchange correlation. Using elastic constants for compounds, bulk modulus, band gap, Fermi energy and Kramers-Kronig relations, dielectric constants and the refractive index have been found through calculations. Apart from these, X-ray measurements revealed elastic constants and Vegard's law. It is seen that results obtained from theory and experiments are all in agreement.

Dione's Magnetospheric Interaction

NASA Astrophysics Data System (ADS)

Kurth, W. S.; Hospodarsky, G. B.; Schippers, P.; Moncuquet, M.; Lecacheux, A.; Crary, F. J.; Khurana, K. K.; Mitchell, D. G.

2015-12-01

Cassini has executed four close flybys of Dione during its mission at Saturn with one additional flyby planned as of this writing. The Radio and Plasma Wave Science (RPWS) instrument observed the plasma wave spectrum during each of the four encounters and plans to make additional observations during the 17 August 2015 flyby. These observations are joined by those from the Cassini Plasma Spectrometer (CAPS), Magnetospheric Imaging Instrument (MIMI), and the Magnetometer instrument (MAG), although neither CAPS nor MAG data were available for the fourth flyby. The first and fourth flybys were near polar passes while the second and third were near wake passes. The second flyby occurred during a time of hot plasma injections which are not thought to be specifically related to Dione. The Dione plasma wave environment is characterized by an intensification of the upper hybrid band and whistler mode chorus. The upper hybrid band shows frequency fluctuations with a period of order 1 minute that suggest density variations of up to 10%. These density variations are anti-correlated with the magnetic field magnitude, suggesting a mirror mode wave. Other than these periodic density fluctuations there appears to be no local plasma source which would be observed as a local enhancement in the density although variations in the electron distribution are apparent. Wake passages show a deep density depletion consistent with a plasma cavity downstream of the moon. Energetic particles show portions of the distribution apparently absorbed by the moon leading to anisotropies that likely drive both the intensification of the upper hybrid band as well as the whistler mode emissions. We investigate the role of electron anisotropies and enhanced hot electron fluxes in the intensification of the upper hybrid band and whistler mode emissions.

An inverted cylindrical sputter magnetron as metal vapor supply for electron cyclotron resonance ion sources.

PubMed

Weichsel, T; Hartung, U; Kopte, T; Zschornack, G; Kreller, M; Silze, A

2014-05-01

An inverted cylindrical sputter magnetron device has been developed. The magnetron is acting as a metal vapor supply for an electron cyclotron resonance (ECR) ion source. FEM simulation of magnetic flux density was used to ensure that there is no critical interaction between both magnetic fields of magnetron and ECR ion source. Spatially resolved double Langmuir probe and optical emission spectroscopy measurements show an increase in electron density by one order of magnitude from 1 × 10(10) cm(-3) to 1 × 10(11) cm(-3), when the magnetron plasma is exposed to the magnetic mirror field of the ECR ion source. Electron density enhancement is also indicated by magnetron plasma emission photography with a CCD camera. Furthermore, photographs visualize the formation of a localized loss-cone - area, when the magnetron is operated at magnetic mirror field conditions. The inverted cylindrical magnetron supplies a metal atom load rate of R > 1 × 10(18) atoms/s for aluminum, which meets the demand for the production of a milliampere Al(+) ion beam.

Multielectron effects in the photoelectron momentum distribution of noble-gas atoms driven by visible-to-infrared-frequency laser pulses: A time-dependent density-functional-theory approach

NASA Astrophysics Data System (ADS)

Murakami, Mitsuko; Zhang, G. P.; Chu, Shih-I.

2017-05-01

We present the photoelectron momentum distributions (PMDs) of helium, neon, and argon atoms driven by a linearly polarized, visible (527-nm) or near-infrared (800-nm) laser pulse (20 optical cycles in duration) based on the time-dependent density-functional theory (TDDFT) under the local-density approximation with a self-interaction correction. A set of time-dependent Kohn-Sham equations for all electrons in an atom is numerically solved using the generalized pseudospectral method. An effect of the electron-electron interaction driven by a visible laser field is not recognizable in the helium and neon PMDs except for a reduction of the overall photoelectron yield, but there is a clear difference between the PMDs of an argon atom calculated with the frozen-core approximation and TDDFT, indicating an interference of its M -shell wave functions during the ionization. Furthermore, we find that the PMDs of degenerate p states are well separated in intensity when driven by a near-infrared laser field, so that the single-active-electron approximation can be adopted safely.

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

NASA Astrophysics Data System (ADS)

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

2018-05-01

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

Combining Density Functional Theory and Green's Function Theory: Range-Separated, Nonlocal, Dynamic, and Orbital-Dependent Hybrid Functional.

PubMed

Kananenka, Alexei A; Zgid, Dominika

2017-11-14

We present a rigorous framework which combines single-particle Green's function theory with density functional theory based on a separation of electron-electron interactions into short- and long-range components. Short-range contribution to the total energy and exchange-correlation potential is provided by a density functional approximation, while the long-range contribution is calculated using an explicit many-body Green's function method. Such a hybrid results in a nonlocal, dynamic, and orbital-dependent exchange-correlation functional of a single-particle Green's function. In particular, we present a range-separated hybrid functional called srSVWN5-lrGF2 which combines the local-density approximation and the second-order Green's function theory. We illustrate that similarly to density functional approximations, the new functional is weakly basis-set dependent. Furthermore, it offers an improved description of the short-range dynamic correlation. The many-body contribution to the functional mitigates the many-electron self-interaction error present in many density functional approximations and provides a better description of molecular properties. Additionally, we illustrate that the new functional can be used to scale down the self-energy and, therefore, introduce an additional sparsity to the self-energy matrix that in the future can be exploited in calculations for large molecules or periodic systems.

Effect of irradiation temperature on microstructure of ferritic-martensitic ODS steel

NASA Astrophysics Data System (ADS)

Klimenkov, M.; Lindau, R.; Jäntsch, U.; Möslang, A.

2017-09-01

The EUROFER-ODS alloy with 0.5% Y2O3 was neutron irradiated with doses up to 16.2 dpa at 250 °C, 350 °C and 450 °C. The radiation induced changes in the microstructure (e.g. dislocation loops and voids) were investigated using transmission electron microscopy (TEM). The number density of radiation induced defects was found to be significantly lower than in EUROFER 97 irradiated at the same conditions. It was found that the appearance and extent of radiation damage strongly depend not only on the irradiation temperature but also on the local number density and size distribution of ODS particles. The higher number density of dislocation loops and voids was found in the local areas with low number density of ODS particles. The interstitial loops with Burgers vector of both ½<111> and <100> types were detected by imaging using different diffraction conditions.

Steady-State Density Functional Theory for Finite Bias Conductances.

PubMed

Stefanucci, G; Kurth, S

2015-12-09

In the framework of density functional theory, a formalism to describe electronic transport in the steady state is proposed which uses the density on the junction and the steady current as basic variables. We prove that, in a finite window around zero bias, there is a one-to-one map between the basic variables and both local potential on as well as bias across the junction. The resulting Kohn-Sham system features two exchange-correlation (xc) potentials, a local xc potential, and an xc contribution to the bias. For weakly coupled junctions the xc potentials exhibit steps in the density-current plane which are shown to be crucial to describe the Coulomb blockade diamonds. At small currents these steps emerge as the equilibrium xc discontinuity bifurcates. The formalism is applied to a model benzene junction, finding perfect agreement with the orthodox theory of Coulomb blockade.

Theoretical investigation into the possibility of multiorbital magnetically ordered states in isotropically superstrained graphene

NASA Astrophysics Data System (ADS)

Craco, L.

2017-10-01

Using density functional dynamical mean-field theory (DFDMFT) we address the problem of antiferromagnetic spin ordering in isotropically superstrained graphene. It is shown that the interplay between strain-induced one-particle band narrowing and sizable on-site electron-electron interactions naturally stabilizes a magnetic phase with orbital-selective spin-polarized p -band electronic states. While an antiferromagnetic phase with strong local moments arises in the pz orbitals, the px ,y bands reveal a metallic state with quenched sublattice magnetization. We next investigate the possibility of superconductivity to emerge in this selective magnetoelectronic state. Our theory is expected to be an important step to understanding the next generation of flexible electronics made of Mott localized carbon-based materials as well as the ability of superstrained graphene to host coexisting superconductivity and magnetism at low temperatures.

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

STM on Gate-Tunable Graphene

NASA Astrophysics Data System (ADS)

Zhang, Yuanbo

2009-03-01

We have successfully performed atomically-resolved scanning tunneling microscopy and spectroscopy (STS) on mechanically exfoliated graphene samples having tunable back-gates. We have discovered that the tunneling spectra of graphene flakes display an unexpected gap-like feature that is pinned to the Fermi level for different gate voltages, and which coexists with another depression in density-of-states that moves with gate voltage. Extensive tests and careful analysis show that the gap-feature is due to phonon-assisted inelastic tunneling, and the depression directly marks the location of the graphene Dirac point. Using tunneling spectroscopy as a new tool, we further probe the local energetic variations of the graphene charge neutral point (Dirac point) to map out spatial electron density inhomogeneities in graphene. Such measurements are two orders of magnitude higher in resolution than previous experiments, and they can be directly correlated with nanometer scale topographic features. Based on our observation of energy-dependent periodic electronic interference patterns, our measurements also reveal the nature of impurity scattering of Dirac fermions in graphene. These results are significant for understanding the sources of electron density inhomogeneity and electron scattering in graphene, and the microscopic causes of graphene electron mobility.

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

Implementation of the new multichannel X-mode edge density profile reflectometer for the ICRF antenna on ASDEX Upgrade

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

Aguiam, D. E., E-mail: daguiam@ipfn.tecnico.ulisboa.pt; Silva, A.; Carvalho, P. J.

A new multichannel frequency modulated continuous-wave reflectometry diagnostic has been successfully installed and commissioned on ASDEX Upgrade to measure the plasma edge electron density profile evolution in front of the Ion Cyclotron Range of Frequencies (ICRF) antenna. The design of the new three-strap ICRF antenna integrates ten pairs (sending and receiving) of microwave reflectometry antennas. The multichannel reflectometer can use three of these to measure the edge electron density profiles up to 2 × 10{sup 19} m{sup −3}, at different poloidal locations, allowing the direct study of the local plasma layers in front of the ICRF antenna. ICRF power coupling,more » operational effects, and poloidal variations of the plasma density profile can be consistently studied for the first time. In this work the diagnostic hardware architecture is described and the obtained density profile measurements were used to track outer radial plasma position and plasma shape.« less

Millimeter-wave reflectometry for electron density profile and fluctuation measurements on NSTX

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

Kubota, S.; Nguyen, X. V.; Peebles, W. A.

2001-01-01

A millimeter-wave reflectometry system for electron density profile and fluctuation measurements is being developed and installed on the National Spherical Torus Experiment. The initial frequency coverage will be in the bands 12--18, 20--32, and 33--50 GHz, provided by frequency-tunable solid-state sources. These frequencies correspond to O-mode cutoff densities ranging from 1.8x10{sup 12} to 3.1x10{sup 13}cm{sup -3}, which will span both the plasma core ({rho}=r/a<0.8) and edge ({rho}>0.8) regions. Operated as a broadband swept-frequency (frequency-modulated continuous-wave) reflectometer, the diagnostic is expected to provide routine (shot-to-shot) time- ({<=}50 {mu}s) and spatially resolved ({approx}1 cm) density profiles. The previous hardware can be easilymore » reconfigured as a fixed-frequency reflectometer for density fluctuation measurements. The combination of measurements would be valuable for studying phenomena such as possible L- to H-mode transitions and edge-localized modes.« less

The "Fermi hole" and the correlation introduced by the symmetrization or the anti-symmetrization of the wave function.

PubMed

Giner, Emmanuel; Tenti, Lorenzo; Angeli, Celestino; Malrieu, Jean-Paul

2016-09-28

The impact of the antisymmetrization is often addressed as a local property of the many-electron wave function, namely that the wave function should vanish when two electrons with parallel spins are in the same position in space. In this paper, we emphasize that this presentation is unduly restrictive: we illustrate the strong non-local character of the antisymmetrization principle, together with the fact that it is a matter of spin symmetry rather than spin parallelism. To this aim, we focus our attention on the simplest representation of various states of two-electron systems, both in atomic (helium atom) and molecular (H 2 and the π system of the ethylene molecule) cases. We discuss the non-local property of the nodal structure of some two-electron wave functions, both using analytical derivations and graphical representations of cuttings of the nodal hypersurfaces. The attention is then focussed on the impact of the antisymmetrization on the maxima of the two-body density, and we show that it introduces strong correlation effects (radial and/or angular) with a non-local character. These correlation effects are analyzed in terms of inflation and depletion zones, which are easily identifiable, thanks to the nodes of the orbitals composing the wave function. Also, we show that the correlation effects induced by the antisymmetrization occur also for anti-parallel spins since all M s components of a given spin state have the same N-body densities. Finally, we illustrate that these correlation effects occur also for the singlet states, but they have strictly opposite impacts: the inflation zones in the triplet become depletion zones in the singlet and vice versa.

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

PubMed

Pernal, Katarzyna

2012-05-14

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

A divide-conquer-recombine algorithmic paradigm for large spatiotemporal quantum molecular dynamics simulations

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

Shimojo, Fuyuki; Hattori, Shinnosuke; Department of Physics, Kumamoto University, Kumamoto 860-8555

We introduce an extension of the divide-and-conquer (DC) algorithmic paradigm called divide-conquer-recombine (DCR) to perform large quantum molecular dynamics (QMD) simulations on massively parallel supercomputers, in which interatomic forces are computed quantum mechanically in the framework of density functional theory (DFT). In DCR, the DC phase constructs globally informed, overlapping local-domain solutions, which in the recombine phase are synthesized into a global solution encompassing large spatiotemporal scales. For the DC phase, we design a lean divide-and-conquer (LDC) DFT algorithm, which significantly reduces the prefactor of the O(N) computational cost for N electrons by applying a density-adaptive boundary condition at themore » peripheries of the DC domains. Our globally scalable and locally efficient solver is based on a hybrid real-reciprocal space approach that combines: (1) a highly scalable real-space multigrid to represent the global charge density; and (2) a numerically efficient plane-wave basis for local electronic wave functions and charge density within each domain. Hybrid space-band decomposition is used to implement the LDC-DFT algorithm on parallel computers. A benchmark test on an IBM Blue Gene/Q computer exhibits an isogranular parallel efficiency of 0.984 on 786 432 cores for a 50.3 × 10{sup 6}-atom SiC system. As a test of production runs, LDC-DFT-based QMD simulation involving 16 661 atoms is performed on the Blue Gene/Q to study on-demand production of hydrogen gas from water using LiAl alloy particles. As an example of the recombine phase, LDC-DFT electronic structures are used as a basis set to describe global photoexcitation dynamics with nonadiabatic QMD (NAQMD) and kinetic Monte Carlo (KMC) methods. The NAQMD simulations are based on the linear response time-dependent density functional theory to describe electronic excited states and a surface-hopping approach to describe transitions between the excited states. A series of techniques are employed for efficiently calculating the long-range exact exchange correction and excited-state forces. The NAQMD trajectories are analyzed to extract the rates of various excitonic processes, which are then used in KMC simulation to study the dynamics of the global exciton flow network. This has allowed the study of large-scale photoexcitation dynamics in 6400-atom amorphous molecular solid, reaching the experimental time scales.« less

Some Thoughts on the Role of non-LTE Physics in ICF

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

Colvin, J. D.

An effort to develop sub-critical-density high-Z metal-doped and pure metal foams as laser-driven x-ray sources is described. The main idea is that the laser beams preferentially heat the electrons, and if the plasma is sufficiently low density so that the heating rate is greater than the equilibration rate via electron-ion collisions, then the electron temperature in the plasma is much greater than the ion temperature as long as the laser is on. In such a situation the plasma is not in local thermal equilibrium (LTE), it heats supersonically and volumetrically, and the conversion efficiency of laser beam energy to multi-keVmore » L-shell and K-shell radiation is much higher than what it would be in LTE plasma.« less

Energy resolved actinometry for simultaneous measurement of atomic oxygen densities and local mean electron energies in radio-frequency driven plasmas

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

Greb, Arthur, E-mail: ag941@york.ac.uk; Niemi, Kari; O'Connell, Deborah

2014-12-08

A diagnostic method for the simultaneous determination of atomic oxygen densities and mean electron energies is demonstrated for an atmospheric pressure radio-frequency plasma jet. The proposed method is based on phase resolved optical emission measurements of the direct and dissociative electron-impact excitation dynamics of three distinct emission lines, namely, Ar 750.4 nm, O 777.4 nm, and O 844.6 nm. The energy dependence of these lines serves as basis for analysis by taking into account two line ratios. In this frame, the method is highly adaptable with regard to pressure and gas composition. Results are benchmarked against independent numerical simulations and two-photon absorption laser-inducedmore » fluorescence experiments.« 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

Coverage evolution of the unoccupied Density of States in sulfur superstructures on Ru(0001)

NASA Astrophysics Data System (ADS)

Pisarra, M.; Bernardo-Gavito, R.; Navarro, J. J.; Black, A.; Díaz, C.; Calleja, F.; Granados, D.; Miranda, R.; Martín, F.; Vázquez de Parga, A. L.

2018-03-01

Sulfur adsorbed on Ru(0001) presents a large number of ordered structures. This characteristic makes S/Ru(0001) the ideal system to investigate the effect of different periodicities on the electronic properties of interfaces. We have performed scanning tunneling microscopy/spectroscopy experiments and density functional theory calculations showing that a sulfur adlayer generates interface states inside the Γ directional gap of Ru(0001) and that the position of such states varies monotonically with sulfur coverage. This is the result of the interplay between band folding effects arising from the new periodicity of the system and electron localization on the sulfur monolayer. As a consequence, by varying the amount of sulfur in S/Ru(0001) one can control the electronic properties of these interfacial materials.

Numerical study of plasma generation process and internal antenna heat loadings in J-PARC RF negative ion source

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

Shibata, T., E-mail: shibat@post.j-parc.jp; Ueno, A.; Oguri, H.

A numerical model of plasma transport and electromagnetic field in the J-PARC (Japan Proton Accelerator Research Complex) radio frequency ion source has been developed to understand the relation between antenna coil heat loadings and plasma production/transport processes. From the calculation, the local plasma density increase is observed in the region close to the antenna coil. Electrons are magnetized by the magnetic field line with absolute magnetic flux density 30–120 Gauss which leads to high local ionization rate. The results suggest that modification of magnetic configuration can be made to reduce plasma heat flux onto the antenna.

Generalized Lenard-Balescu calculations of electron-ion temperature relaxation in beryllium plasma.

PubMed

Fu, Zhen-Guo; Wang, Zhigang; Li, Da-Fang; Kang, Wei; Zhang, Ping

2015-09-01

The problem of electron-ion temperature relaxation in beryllium plasma at various densities (0.185-18.5g/cm^{3}) and temperatures [(1.0-8)×10^{3} eV] is investigated by using the generalized Lenard-Balescu theory. We consider the correlation effects between electrons and ions via classical and quantum static local field corrections. The numerical results show that the electron-ion pair distribution function at the origin approaches the maximum when the electron-electron coupling parameter equals unity. The classical result of the Coulomb logarithm is in agreement with the quantum result in both the weak (Γ_{ee}<10^{-2}) and strong (Γ_{ee}>1) electron-electron coupling ranges, whereas it deviates from the quantum result at intermediate values of the coupling parameter (10^{-2}<Γ_{ee}<1). We find that with increasing density of Be, the Coulomb logarithm will decrease and the corresponding relaxation rate ν_{ie} will increase. In addition, a simple fitting law ν_{ie}/ν_{ie}^{(0)}=a(ρ_{Be}/ρ_{0})^{b} is determined, where ν_{ie}^{(0)} is the relaxation rate corresponding to the normal metal density of Be and ρ_{0}, a, and b are the fitting parameters related to the temperature and the degree of ionization 〈Z〉 of the system. Our results are expected to be useful for future inertial confinement fusion experiments involving Be plasma.

Formation of orbital-selective electron states in LaTiO3/SrTiO3 superlattices

NASA Astrophysics Data System (ADS)

Lechermann, Frank; Boehnke, Lewin; Grieger, Daniel

2013-06-01

The interface electronic structure of correlated LaTiO3/SrTiO3 superlattices is investigated by means of the charge self-consistent combination of the local density approximation (LDA) to density functional theory with dynamical mean-field theory. Utilizing a pseudopotential technique together with a continuous-time quantum Monte Carlo approach, the resulting complex multiorbital electronic states are addressed in a coherent fashion beyond static mean field. General structural relaxations are taken into account on the LDA level and cooperate with the driving forces from strong electronic correlations. This alliance leads to a Ti(3dxy) dominated low-energy quasiparticle peak and a lower Hubbard band in line with photoemission studies. Furthermore correlation effects close to the band-insulating bulk SrTiO3 limit as well as the Mott-insulating bulk LaTiO3 limit are studied via realistic single-layer embeddings.

Evaluation of Inversion Methods Applied to Ionospheric ro Observations

NASA Astrophysics Data System (ADS)

Rios Caceres, Arq. Estela Alejandra; Rios, Victor Hugo; Guyot, Elia

The new technique of radio-occultation can be used to study the Earth's ionosphere. The retrieval processes of ionospheric profiling from radio occultation observations usually assume spherical symmetry of electron density distribution at the locality of occultation and use the Abel integral transform to invert the measured total electron content (TEC) values. This pa-per presents a set of ionospheric profiles obtained from SAC-C satellite with the Abel inversion technique. The effects of the ionosphere on the GPS signal during occultation, such as bending and scintillation, are examined. Electron density profiles are obtained using the Abel inversion technique. Ionospheric radio occultations are validated using vertical profiles of electron con-centration from inverted ionograms , obtained from ionosonde sounding in the vicinity of the occultation. Results indicate that the Abel transform works well in the mid-latitudes during the daytime, but is less accurate during the night-time.

Direct evidence for EMIC wave scattering of relativistic electrons in space

NASA Astrophysics Data System (ADS)

Zhang, X.-J.; Li, W.; Ma, Q.; Thorne, R. M.; Angelopoulos, V.; Bortnik, J.; Chen, L.; Kletzing, C. A.; Kurth, W. S.; Hospodarsky, G. B.; Baker, D. N.; Reeves, G. D.; Spence, H. E.; Blake, J. B.; Fennell, J. F.

2016-07-01

Electromagnetic ion cyclotron (EMIC) waves have been proposed to cause efficient losses of highly relativistic (>1 MeV) electrons via gyroresonant interactions. Simultaneous observations of EMIC waves and equatorial electron pitch angle distributions, which can be used to directly quantify the EMIC wave scattering effect, are still very limited, however. In the present study, we evaluate the effect of EMIC waves on pitch angle scattering of ultrarelativistic (>1 MeV) electrons during the main phase of a geomagnetic storm, when intense EMIC wave activity was observed in situ (in the plasma plume region with high plasma density) on both Van Allen Probes. EMIC waves captured by Time History of Events and Macroscale Interactions during Substorms (THEMIS) probes and on the ground across the Canadian Array for Real-time Investigations of Magnetic Activity (CARISMA) are also used to infer their magnetic local time (MLT) coverage. From the observed EMIC wave spectra and local plasma parameters, we compute wave diffusion rates and model the evolution of electron pitch angle distributions. By comparing model results with local observations of pitch angle distributions, we show direct, quantitative evidence of EMIC wave-driven relativistic electron losses in the Earth's outer radiation belt.

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

NASA Astrophysics Data System (ADS)

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

2000-12-01

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

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.

Combined spectroscopic, DFT, TD-DFT and MD study of newly synthesized thiourea derivative

NASA Astrophysics Data System (ADS)

Menon, Vidya V.; Sheena Mary, Y.; Shyma Mary, Y.; Panicker, C. Yohannan; Bielenica, Anna; Armaković, Stevan; Armaković, Sanja J.; Van Alsenoy, Christian

2018-03-01

A novel thiourea derivative, 1-(3-bromophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea (ANF-22) is synthesized and characterized by FTIR, FT-Raman and NMR spectroscopy experimentally and theoretically. A detailed conformational analysis of the title molecule has been conducted in order to locate the lowest energy geometry, which was further subjected to the detailed investigation of spectroscopic, reactive, degradation and docking studies by density functional theory (DFT) calculations and molecular dynamics (MD) simulations. Time dependent DFT (TD-DFT) calculations have been used also in order to simulate UV spectra and investigate charge transfer within molecule. Natural bond orbital analysis has been performed analyzing the charge delocalization and using HOMO and LUMO energies the electronic properties are analyzed. Molecular electrostatic potential map is used for the quantitative measurement of active sites in the molecule. In order to determine the locations possibly prone to electrophilic attacks we have calculated average local ionization energies and mapped them to the electron density surface. Further insight into the local reactivity properties have been obtained by calculation of Fukui functions, also mapped to the electron density surface. Possible degradation properties by the autoxidation mechanism have been assessed by calculations of bond dissociation energies for hydrogen abstraction. Atoms of title molecule with significant interactions with water molecules have been determined by calculations of radial distribution functions. The title compound can be a lead compound for developing new analgesic drug.

Carbon Nanotube Based Molecular Electronics

NASA Technical Reports Server (NTRS)

Srivastava, Deepak; Saini, Subhash; Menon, Madhu

1998-01-01

Carbon nanotubes and the nanotube heterojunctions have recently emerged as excellent candidates for nanoscale molecular electronic device components. Experimental measurements on the conductivity, rectifying behavior and conductivity-chirality correlation have also been made. While quasi-one dimensional simple heterojunctions between nanotubes with different electronic behavior can be generated by introduction of a pair of heptagon-pentagon defects in an otherwise all hexagon graphene sheet. Other complex 3- and 4-point junctions may require other mechanisms. Structural stability as well as local electronic density of states of various nanotube junctions are investigated using a generalized tight-binding molecular dynamics (GDBMD) scheme that incorporates non-orthogonality of the orbitals. The junctions investigated include straight and small angle heterojunctions of various chiralities and diameters; as well as more complex 'T' and 'Y' junctions which do not always obey the usual pentagon-heptagon pair rule. The study of local density of states (LDOS) reveal many interesting features, most prominent among them being the defect-induced states in the gap. The proposed three and four pointjunctions are one of the smallest possible tunnel junctions made entirely of carbon atoms. Furthermore the electronic behavior of the nanotube based device components can be taylored by doping with group III-V elements such as B and N, and BN nanotubes as a wide band gap semiconductor has also been realized in experiments. Structural properties of heteroatomic nanotubes comprising C, B and N will be discussed.

Evolution of Metastable Defects and Its Effect on the Electronic Properties of MoS2 Films.

PubMed

Precner, M; Polaković, T; Qiao, Qiao; Trainer, D J; Putilov, A V; Di Giorgio, C; Cone, I; Zhu, Y; Xi, X X; Iavarone, M; Karapetrov, G

2018-04-30

We report on structural and electronic properties of defects in chemical vapor-deposited monolayer and few-layer MoS 2 films. Scanning tunneling microscopy, Kelvin probe force microscopy, and transmission electron microscopy were used to obtain high resolution images and quantitative measurements of the local density of states, work function and nature of defects in MoS 2 films. We track the evolution of defects that are formed under heating and electron beam irradiation. We observe formation of metastable domains with different work function values after annealing the material in ultra-high vacuum to moderate temperatures. We attribute these metastable values of the work function to evolution of crystal defects forming during the annealing. The experiments show that sulfur vacancies formed after exposure to elevated temperatures diffuse, coalesce, and migrate bringing the system from a metastable to equilibrium ground state. The process could be thermally or e-beam activated with estimated energy barrier for sulfur vacancy migration of 0.6 eV in single unit cell MoS 2 . Even at equilibrium conditions, the work function and local density of states values are strongly affected near grain boundaries and edges. The results provide initial estimates of the thermal budgets available for reliable fabrication of MoS 2 -based integrated electronics and indicate the importance of defect control and layer passivation.

Evolution of Metastable Defects and Its Effect on the Electronic Properties of MoS 2 Films

DOE PAGES

Precner, Marian; Polakovic, T.; Qiao, Qiao; ...

2018-04-30

Here, we report on structural and electronic properties of defects in chemical vapor-deposited monolayer and few-layer MoS 2 films. Scanning tunneling microscopy, Kelvin probe force microscopy, and transmission electron microscopy were used to obtain high resolution images and quantitative measurements of the local density of states, work function and nature of defects in MoS 2 films. We track the evolution of defects that are formed under heating and electron beam irradiation. We observe formation of metastable domains with different work function values after annealing the material in ultra-high vacuum to moderate temperatures. We attribute these metastable values of the workmore » function to evolution of crystal defects forming during the annealing. The experiments show that sulfur vacancies formed after exposure to elevated temperatures diffuse, coalesce, and migrate bringing the system from a metastable to equilibrium ground state. The process could be thermally or e-beam activated with estimated energy barrier for sulfur vacancy migration of 0.6 eV in single unit cell MoS 2. Even at equilibrium conditions, the work function and local density of states values are strongly affected near grain boundaries and edges. The results provide initial estimates of the thermal budgets available for reliable fabrication of MoS 2-based integrated electronics and indicate the importance of defect control and layer passivation.« less

Exploiting the spatial locality of electron correlation within the parametric two-electron reduced-density-matrix method

NASA Astrophysics Data System (ADS)

DePrince, A. Eugene; Mazziotti, David A.

2010-01-01

The parametric variational two-electron reduced-density-matrix (2-RDM) method is applied to computing electronic correlation energies of medium-to-large molecular systems by exploiting the spatial locality of electron correlation within the framework of the cluster-in-molecule (CIM) approximation [S. Li et al., J. Comput. Chem. 23, 238 (2002); J. Chem. Phys. 125, 074109 (2006)]. The 2-RDMs of individual molecular fragments within a molecule are determined, and selected portions of these 2-RDMs are recombined to yield an accurate approximation to the correlation energy of the entire molecule. In addition to extending CIM to the parametric 2-RDM method, we (i) suggest a more systematic selection of atomic-orbital domains than that presented in previous CIM studies and (ii) generalize the CIM method for open-shell quantum systems. The resulting method is tested with a series of polyacetylene molecules, water clusters, and diazobenzene derivatives in minimal and nonminimal basis sets. Calculations show that the computational cost of the method scales linearly with system size. We also compute hydrogen-abstraction energies for a series of hydroxyurea derivatives. Abstraction of hydrogen from hydroxyurea is thought to be a key step in its treatment of sickle cell anemia; the design of hydroxyurea derivatives that oxidize more rapidly is one approach to devising more effective treatments.

Evolution of Metastable Defects and Its Effect on the Electronic Properties of MoS 2 Films

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

Precner, Marian; Polakovic, T.; Qiao, Qiao

Here, we report on structural and electronic properties of defects in chemical vapor-deposited monolayer and few-layer MoS 2 films. Scanning tunneling microscopy, Kelvin probe force microscopy, and transmission electron microscopy were used to obtain high resolution images and quantitative measurements of the local density of states, work function and nature of defects in MoS 2 films. We track the evolution of defects that are formed under heating and electron beam irradiation. We observe formation of metastable domains with different work function values after annealing the material in ultra-high vacuum to moderate temperatures. We attribute these metastable values of the workmore » function to evolution of crystal defects forming during the annealing. The experiments show that sulfur vacancies formed after exposure to elevated temperatures diffuse, coalesce, and migrate bringing the system from a metastable to equilibrium ground state. The process could be thermally or e-beam activated with estimated energy barrier for sulfur vacancy migration of 0.6 eV in single unit cell MoS 2. Even at equilibrium conditions, the work function and local density of states values are strongly affected near grain boundaries and edges. The results provide initial estimates of the thermal budgets available for reliable fabrication of MoS 2-based integrated electronics and indicate the importance of defect control and layer passivation.« less

Tunable Magneto-electric Subbands in Oxide Electron Waveguides

NASA Astrophysics Data System (ADS)

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

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

Imaging the Ultrafast Photoelectron Transfer Process in Alizarin-TiO2.

PubMed

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

2015-07-30

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

Improved analysis techniques for cylindrical and spherical double probes.

PubMed

Beal, Brian; Johnson, Lee; Brown, Daniel; Blakely, Joseph; Bromaghim, Daron

2012-07-01

A versatile double Langmuir probe technique has been developed by incorporating analytical fits to Laframboise's numerical results for ion current collection by biased electrodes of various sizes relative to the local electron Debye length. Application of these fits to the double probe circuit has produced a set of coupled equations that express the potential of each electrode relative to the plasma potential as well as the resulting probe current as a function of applied probe voltage. These equations can be readily solved via standard numerical techniques in order to determine electron temperature and plasma density from probe current and voltage measurements. Because this method self-consistently accounts for the effects of sheath expansion, it can be readily applied to plasmas with a wide range of densities and low ion temperature (T(i)/T(e) ≪ 1) without requiring probe dimensions to be asymptotically large or small with respect to the electron Debye length. The presented approach has been successfully applied to experimental measurements obtained in the plume of a low-power Hall thruster, which produced a quasineutral, flowing xenon plasma during operation at 200 W on xenon. The measured plasma densities and electron temperatures were in the range of 1 × 10(12)-1 × 10(17) m(-3) and 0.5-5.0 eV, respectively. The estimated measurement uncertainty is +6%∕-34% in density and +∕-30% in electron temperature.

Negative ion kinetics in RF glow discharges

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

Gottscho, R.A.; Gacbe, C.E.

1986-04-01

Using temporally and spatially resolved laser spectroscopy, the authors have determined the identities, approximate concentrations, effects on the local field, and kinetics of formation and loss of negative ions in RF discharges. CI/sup -/ and BCI/sub 3//sup -/ are the dominant negative ions found in low-frequency discharges through CI/sub 2/ and BCI/sub 3/, respectively. The electron affinity for CI is measured to be 3.6118 +- 0.0005 eV. Negative ion kinetics are strongly affected by application of the RF field. Formation of negative ions by attachment of slow electrons in RF discharges is governed by the extent and duration of electronmore » energy relaxation. Similarly, destruction of negative ions by collisional detachment and field extraction is dependent upon ion energy modulation. Thus, at low frequency, the anion density peaks at the beginning of the anodic and cathodic half-cycles after electrons have attached but before detachment and extraction have had time to occur. At higher frequencies, electrons have insufficient time to attach before they are reheated and the instantaneous anion density in the sheath is greatly reduced. When the negative ion density is comparable to the positive ion density, the plasma potential is observed to lie below the anode potential, double layers form between sheath and plasma, and anions and electrons are accelerated by large sheath fields to electrode surfaces.« less

Validity of virial theorem in all-electron mixed basis density functional, Hartree–Fock, and GW calculations

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

Kuwahara, Riichi; Accelrys K. K., Kasumigaseki Tokyu Building 17F, 3-7-1 Kasumigaseki, Chiyoda-ku, Tokyo 100-0013; Tadokoro, Yoichi

In this paper, we calculate kinetic and potential energy contributions to the electronic ground-state total energy of several isolated atoms (He, Be, Ne, Mg, Ar, and Ca) by using the local density approximation (LDA) in density functional theory, the Hartree–Fock approximation (HFA), and the self-consistent GW approximation (GWA). To this end, we have implemented self-consistent HFA and GWA routines in our all-electron mixed basis code, TOMBO. We confirm that virial theorem is fairly well satisfied in all of these approximations, although the resulting eigenvalue of the highest occupied molecular orbital level, i.e., the negative of the ionization potential, is inmore » excellent agreement only in the case of the GWA. We find that the wave function of the lowest unoccupied molecular orbital level of noble gas atoms is a resonating virtual bound state, and that of the GWA spreads wider than that of the LDA and thinner than that of the HFA.« less

TEMPy: a Python library for assessment of three-dimensional electron microscopy density fits.

PubMed

Farabella, Irene; Vasishtan, Daven; Joseph, Agnel Praveen; Pandurangan, Arun Prasad; Sahota, Harpal; Topf, Maya

2015-08-01

Three-dimensional electron microscopy is currently one of the most promising techniques used to study macromolecular assemblies. Rigid and flexible fitting of atomic models into density maps is often essential to gain further insights into the assemblies they represent. Currently, tools that facilitate the assessment of fitted atomic models and maps are needed. TEMPy (template and electron microscopy comparison using Python) is a toolkit designed for this purpose. The library includes a set of methods to assess density fits in intermediate-to-low resolution maps, both globally and locally. It also provides procedures for single-fit assessment, ensemble generation of fits, clustering, and multiple and consensus scoring, as well as plots and output files for visualization purposes to help the user in analysing rigid and flexible fits. The modular nature of TEMPy helps the integration of scoring and assessment of fits into large pipelines, making it a tool suitable for both novice and expert structural biologists.

Properties of electronically excited states of four squaraine dyes and their complexes with fullerene C70: A theoretical investigation

NASA Astrophysics Data System (ADS)

Zhang, Jian; Li, Tingyu

2017-09-01

Solar cells sensitized by polypyridyl Ru(II) complexes exhibit relatively high efficiency, however those photo-sensitizers did not absorb the photons in the far-red and near-infrared region. At present, squaraine dyes have received considerable attention as their attractively intrinsic red light absorption and unusual high molar extinction coefficient. Here we applied density functional theory and time dependent density functional theory to investigate the properties of electronically excited states of four squaraine dyes and their complexes with fullerene C70. The influences of different functionals, basis sets and solvent effects are evaluated. To understand the photophysical properties, the investigations are basing on a classification method which splits the squaraine dyes and their complexes with fullerene C70 into two units to characterize the intramolecular density distribution. We present the signatures of their electronically excited states which are characterized as local excitation or charge-transfer excitation. The relationship between open-circuit voltage and the number of intramolecular hydrogen bonds in squaraine dyes are discussed.

Anharmonic Thermal Oscillations of the Electron Momentum Distribution in Lithium Fluoride

NASA Astrophysics Data System (ADS)

Erba, A.; Maul, J.; Itou, M.; Dovesi, R.; Sakurai, Y.

2015-09-01

Anharmonic thermal effects on the electron momentum distribution of a lithium fluoride single crystal are experimentally measured through high-resolution Compton scattering and theoretically modeled with ab initio simulations, beyond the harmonic approximation to the lattice potential, explicitly accounting for thermal expansion. Directional Compton profiles are measured at two different temperatures, 10 and 300 K, with a high momentum space resolution (0.10 a.u. in full width at half maximum), using synchrotron radiation. The effect of temperature on measured directional Compton profiles is clearly revealed by oscillations extending almost up to |p |=4 a .u . , which perfectly match those predicted from quantum-mechanical simulations. The wave-function-based Hartree-Fock method and three classes of the Kohn-Sham density functional theory (local-density, generalized-gradient, and hybrid approximations) are adopted. The lattice thermal expansion, as described with the quasiharmonic approach, is found to entirely account for the effect of temperature on the electron momentum density within the experimental accuracy.