International Nuclear Information System (INIS)

Our studies on K#beta#/K#alpha# X-ray intensity ratios of some of the technologically important 3d-transition metal compounds have been reviewed. Comparison of the experimental results with single-configuration Dirac-Fock calculations provided important information on the valence states of the transition metals in various compounds, which can be helpful in understanding the nature of bonding in the compounds. (author)

International Nuclear Information System (INIS)

K?-to-K? X-ray intensity ratios of Ti and Ni have been measured in pure metals and in alloys of TixNi1-x (x=0.7, 0.6, 0.5, 0.4 and 0.3) following excitation by 22.69 keV X-rays from a 10 mCi 109Cd radioactive point source. The valence-electron configurations of these metals were determined by corporation of measured K?-to-K? X-ray intensity ratios with the results of multiconfiguration Dirac-Fock calculation for various valence-electron configurations. Valence-electron configurations of 3d-transition metals in alloys indicate significant differences with respect to the pure metals. Our analysis indicates that these differences arise from delocalization and/or charge transfer phenomena in alloys. Namely, the observed change of the valence-electron configurations of metals in alloys can be explained with the transfer of 3d electrons from one element to the other element and/or the ...

International Nuclear Information System (INIS)

The electronic structure of UPd_3 has been determined by means of XPS and BIS experiments. The core level line shapes and the valence band spectra of occupied and empty states clearly reveal the localized character of the 5f electrons in this actinide compound. From these spectra their Coulomb correlation energy is found to be about 2 eV. (author).

International Nuclear Information System (INIS)

In recent years sufficient new spectra of actinides in their numerous valence states have been measured to encourage a broader scale analysis effort than was attempted in the past. Theoretical modelling in terms of effective operators has also undergone development. Well established electronic structure parameters for the trivalent actinides are being used as a basis for estimating parameters in other valence states and relationships to atomic spectra are being extended. Recent contributions to our understanding of the spectra of 4+ actinides have been particularly revealing and supportive of a developing general effort to progress beyond a preoccupation with modelling structure to consideration of the much broader area of structure-bonding relationships. We summarize here both the developments in modelling electronic structure and the interpretation of apparent ...

Energy Technology Data Exchange (ETDEWEB)

K{beta}-to-K{alpha} X-ray intensity ratios of Ti and Ni have been measured in pure metals and in alloys of Ti{sub x}Ni{sub 1-x} (x=0.7, 0.6, 0.5, 0.4 and 0.3) following excitation by 22.69 keV X-rays from a 10 mCi {sup 109}Cd radioactive point source. The valence-electron configurations of these metals were determined by corporation of measured K{beta}-to-K{alpha} X-ray intensity ratios with the results of multiconfiguration Dirac-Fock calculation for various valence-electron configurations. Valence-electron configurations of 3d-transition metals in alloys indicate significant differences with respect to the pure metals. Our analysis indicates that these differences arise from delocalization and/or charge transfer phenomena in alloys. Namely, the observed change of the valence-electron configurations of metals in alloys can be explained with the transfer of 3d electrons from one ...

Energy Technology Data Exchange (ETDEWEB)

Eu 4f electronic structures of a temperature-induced valence transition system EuPd{sub 2}Si{sub 2} have been investigated by bulk-sensitive high-resolution photoemission spectroscopy at temperatures from 20 to 300 K. The bulk Eu{sup 2+} 4f component is definitely distinguished from two surface Eu{sup 2+} 4f components. The changes in the spectral intensity of the bulk Eu{sup 2+} and Eu{sup 3+} 4f configurations and in the energy separation between these states are observed in the temperature dependent photoemission spectra. These temperature dependences are related to the valence transition of EuPd{sub 2}Si{sub 2}. The Eu mean valence is evaluated to be 2.75{+-}0.03 at 20 K and 2.30{+-}0.05 at 300 K. These values are in good agreement with those evaluated from Moessbauer and Eu L{sub III}-edge X-ray absorption measurements.

International Nuclear Information System (INIS)

This report provides a summary of theoretical and experimental studies of actinide spectra in condensed phases. Much of the work was accomplished at Argonne National Laboratory, but references to related investigations by others are included. Spectroscopic studies of the trivlent actinides are emphasized, as is the use of energy level parameters, evaluated from experimental data, to investigate systematic trends in electronic structure and other properties. Some reference is made to correlations with atomic spectra, as well as with spectra of the (II), (IV), and higher valence states. 207 refs., 39 figs., 38 tabs.

Energy Technology Data Exchange (ETDEWEB)

K{beta}-to-K{alpha} X-ray intensity ratios of Ti, Cr, Fe and Co in pure metals and in Cr{sub 0.26}Fe{sub 0.74}, Cr{sub 0.80}Co{sub 0.20} and Ti{sub 0.80}Cr{sub 0.20} alloys have been measured following excitation by 59.54 keV {gamma}-rays from a 7400 MBq (200 mCi) {sup 241}Am point-source. The valence electronic structure of Ti, Cr, Fe and Co in the samples have been evaluated by the comparison of the measured K{beta}-to-K{alpha} intensity ratios with the results of multiconfiguration Dirac-Fock calculations performed for various electronic configurations of these metals. The 3d-electron populations obtained for pure metallic Ti, Cr, Fe and Co agree well with the results of band structure calculations of Papaconstantopoulos (Handbook of band structure of elemental solids, Plenum Press, New York, 1986). Our analysis indicates significant increase of 3d-electron population of Ti, Cr ...

International Nuclear Information System (INIS)

Potassium deposition in ultrahigh vacuum on 12-(3-thienyl)dodecanethiol monolayers assembled on gold surfaces has been investigated using X-ray and ultraviolet photoelectron spectroscopies (XPS and UPS). Angle-resolved XPS indicates that initially deposited potassium penetrates the self-assembled monolayer (SAM) and diffuses to the SAM/Au interface. Even after large metal doses, the presence of thiophene ring valence electronic states in the UPS spectra confirms that most of the thiophene rings (at the SAM/vacuum interface) are not covered by potassium. The binding energy shifts of the thiophene ring valence states and the C1s and thiophene S2p peaks, referenced to the Fermi level, are due to the work function changes of the gold substrate. This indicates that these electronic states are pinned to the vacuum level, in contrast to the ...

International Nuclear Information System (INIS)

Angle resolved valence shell photoelectron spectra of chloromethane and iodomethane have been recorded using synchrotron radiation in the photon energy range 14-120eV. These have allowed photoelectron angular distributions and branching ratios to be determined not only for the main bands associated with the single-hole states but also for the satellite structure due to many-electron effects. The continuum multiple scattering approach has been used to calculate photoelectron asymmetry parameters and branching ratios for the valence orbitals of CH_3Cl and CH_3I, and also for the I 4d subshell. A comparison between the experimental data and the theoretical predictions has enabled the influence of Cooper minima, shape resonances and intershell coupling to be assessed. The asymmetry parameters and branching ratio for the spin-orbit split components of the CH_3I"+X-bar "2E state have been ...

International Nuclear Information System (INIS)

We provide a numerically efficient procedure to perform LDA+Hubbard I calculations including self-consistency over the charge density in the FP-LAPW basis. The method is applied to Pu, Am, and PuAm and PuCe alloys. Our results for valence photoemission spectra (PES) agree with experimental data and with previous LDA+DMFT calculations. Analysis of the J=5/2 and J=7/2 contributions to the f-occupation supports the intermediate-coupling picture of f-states in heavy actinides. The electronic specific heat coefficient is calculated for PuAm and PuCe alloys in reasonable agreement with recent experiments. We show that Pu atoms keep their mixed-valence character in these alloys. Next, we study electronic and spectral properties of Pu-based superconductor PuCoGa_5 and obtain good agreement with experimental PES. Finally, we analyze surface effects. In Pu monolayer, we find substantial ...

International Nuclear Information System (INIS)

Ab initio calculations of the electronic structure were performed for the silver palladium oxide, Ag_2PdO_2, by the full potential mixed linearized augmented plane wave and augmented plane wave plus local orbitals method (mixed LAPW/APW+lo) within the density functional theory and using the generalized gradient approximation (GGA96, Phys. Rev. Lett. 77 (1996) 3865) for the exchange-correlation potential. The lattice parameters were calculated from the ground-state total energy versus volume curve, and are in good agreement with the available experimental results. Our calculations of band structure predicted that the compound Ag_2PdO_2 has indirect band gap, and the Pd 4d states strongly hybridize with the O 2p states all over the valence bands and conduction bands. The valence bands are composed mainly of Ag, Pd 4d states and O 2p ...

International Nuclear Information System (INIS)

The detailed energy-band structure of hexagonal-close-packed technetium, corresponding to the atomic configuration 4d"55s"2 of its seven outermost valence electrons, has been obtained throughout the Brillouin zone using the composite-wave variational version of the augmented-plane-wave (APW) method in conjunction with the X#alpha# (#alpha# = 0.702 99) exchange approximation for obtaining the potentials. From the band-structure data the electronic density of states (DOS) and the angular-momentum--decomposed DOS were calculated by the accurate Gilat-Raubenheimer method. These quantities were used to calculate the electron-phonon coupling constant and the transition temperature (T/sub c/) using the theories of Gaspari and Gyorffy and of McMillan. Also studied were the Fermi surface and the optical properties of Tc via the imaginary part of the interband dielectric constant for bound ...

Energy Technology Data Exchange (ETDEWEB)

Intraionic spin-orbit--split multiplet levels have been observed by electronic Raman scattering in the intermediate-valence compound EuPd/sub 2/Si/sub 2/. From the temperature dependence of the Raman peak positions and widths the interconfigurational excitation energy E/sub x/ and an upper limit of the interconfigurational mixing width T/sub f/, respectively, have been obtained. This is the first spectroscopic support for the underlying assumptions of the ionic interconfigurational fluctuation model that has been proposed to describe intermediate valence.

International Nuclear Information System (INIS)

The paramagnetic susceptibilities of all the RCo_2 compounds for which measurements are available are found to obey a Curie-Weiss law consistent with the modified indirect exchange model. The rare-earth ions are in a well defined tripositive valence state. Paramagnetic moments and paramagnetic Curie temperatures are obtained for these materials for the first time. The paramagnetic moments of these materials are changed from their free-ion values by the effects of itinerant electron polarisation, an effect which is particularly large for SmCo_2 whose paramagnetic moment is almost three times greater than the free-ion value. The modified indirect exchange model is found to be able to give a full description of the magnitude of the rare-earth, cobalt and diffuse moments in polarised neutron experiments. The band structures of the light RCo_2 compounds are found to be distinctly different to those of the heavy RCo_2 compounds. ...

CERN Document Server

We review the interplay of frustration and strong electronic correlations in quasi-two-dimensional organic charge transfer salts, such as k-(BEDT-TTF)_2X and Et_nMe_{4-n}Pn[Pd(dmit)2]2. These two forces drive a range of exotic phases including spin liquids, valence bond crystals, pseudogapped metals, and unconventional superconductivity. Of particular interest is that in several materials there is a direct transition as a function of pressure from a spin liquid Mott insulating state to a superconducting state. Experiments on these materials raise a number of profound questions about the quantum behaviour of frustrated systems, particularly the intimate connection between spin liquids and superconductivity. Insights into these questions have come from a wide range of theoretical techniques including first principles electronic structure, quantum many-body theory and quantum field ...

International Nuclear Information System (INIS)

K#beta#-to-K#alpha# X-ray intensity ratios of Ti, V, Cr, and Co in pure metals and their disilicide compounds have been measured following excitation by 59.54 keV #gamma#-rays from a 200 mCi "2"4"1Am point-source. The K#beta#-to-K#alpha# intensity ratios of all these metals in the disilicide compounds are found to be less than the corresponding ratios for pure metals. Comparison of the measured K#beta#-to-K#alpha# intensity ratios for the disilicides and pure metals with the multiconfiguration Dirac-Fock calculations indicates increase of the 3d electron populations of Ti, V, Cr, and Co in the disilicides from their pure metal values suggesting the rearrangement of electrons between 3d and 4s states of the individual metal atom. This rearrangement is found to be opposite to that observed in our previously reported work on NiSi_2 and CuSi_2.

Energy Technology Data Exchange (ETDEWEB)

We report on solid solution CePd[sub 2-x]Mn[sub x]Si[sub 2] which shows an interesting transition of the Ce-ion from magnetism in a Kondo regime to an intermediate valence state coupled with a strongly magnetic 3d sublattice. ((orig.))

International Nuclear Information System (INIS)

For the first time, rheological phase method, a simple and effective route, is applied to synthesize novel cathode material LiCoPO4. X-ray diffraction spectrometer (XRD), X-ray photoelectron spectrometer (XPS), transmission electron microscope (TEM) and electrochemical impedance spectroscopy (EIS) are taken to investigate this material, respectively. XRD figure shows that the rheological sample is better crystallized than the solid-state one. XPS result of the rheological sample exhibits that the valence of Co is 2+. TEM images show that better dispersed particles with smaller size can be formed by rheological method comparing to the solid-state route. Charge-discharge test is carried out in the range of 3.0-5.0 V at 0.2 mA cm-2. The initial discharge capacity for rheological phase and solid-state powder is 71.5 and 30.9 mAh g-1, respectively. The better electrochemical property ...

Energy Technology Data Exchange (ETDEWEB)

The experimental results of the components substitution effect on crystal structure, electronic transport properties, and Eu effective valence in solid solutions based on EuCu{sub 2}Si{sub 2} and EuPd{sub 2}Si{sub 2} ternary compounds are presented. It is shown, that when the Eu effective valence reaches the critical value {nu}{sup cr}{sub eff}=2.1, corresponding to degeneration of the 4f{sup 7} and 4f{sup 6} configurations, the condition of the concentrated Kondo system and an essential perturbation of the band electron spectrum near the Fermi level occur. (orig.).

International Nuclear Information System (INIS)

Results of an augmented-plane-wave calculation of the positron lifetime and the angular-correlation curves for aluminum, both in the vacancy-free crystal and in the crystal with a vacancy, are presented. The environment of the vacancy was simulated by a face-centered-cubic supercell with a volume 27 times that of the standard primitive unit cell of the Al lattice. The calculated positron-vacancy binding energy is 3.36 eV at room temperature. The temperature dependences of the trapping potential, the positron-vacancy binding energy, and the positron lifetime both in the Bloch state and in the vacancy-trapped state, associated only with the static thermal expansion of the lattice, have been calculated. It is found that the fractional increase in positron lifetime in the Bloch state is only approx.80% of the fractional increase in the volume of the lattice. The lifetime in the vacancy-trapped state is also ...

International Nuclear Information System (INIS)

A new analysis is developed for long secondary photocurrent transients which gives the distribution of trapped holes in valence band tail states. Thermally assisted tunneling to dangling bonds is implicated as the rate limiting step in hole-recombination. Light-soaking causes the energetically deeper hole traps with the longer residence times to be lost first and in the same number as would be expected for the increase in dangling bonds; This result supports a model which has hole trapping in valence tail states as a precursor to light induced dangling bonds.

Energy Technology Data Exchange (ETDEWEB)

Measurements of the double-electron-capture process in which a positive ion of iodine becomes a negative ion in a single collision with a magnesium atom are reported between 20 and 90 keV. The cross section is comparable to that for the rare gases and not as large as might be expected from a two-valence-electron atom. This process is probably insignificant in the production of negative ion beams using a magnesium-vapor target.

Energy Technology Data Exchange (ETDEWEB)

Neutron capture ..gamma..-ray spectra have been measured at 11 average neutron energies from 10 to 530 keV in /sup 88/Sr using a 20 x 15 cm NaI detector with time-of-flight discrimination of background events. The partial radiation widths and the calculated partial valence widths are compared for the strong p-wave resonances at 287 and 321 keV and found to be highly correlated. At these energies, the spectra are dominated by strong transitions to low-lying single particle states, in confirmation of the role of valence capture in the 3p region. However, the data do not support this mechanism at <508> keV.

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Recent progress in the metallic conducting Langmuir-Blodgett (LB) films built from TTF derivative and fatty acids is reported. A simple LB method of transferring the mixed Langmuir (L) film of BEDO-TTF (BO) and stearic acid (SA) onto substrates provided metallic conducting LB films. A homogeneous L film formation on the water surface observed by Brewster angle microscope (BAM) is an essential factor for the well-ordered LB films. In the L film, the carboxylate group of fatty acid forms anion layer bringing about a spontaneous formation of mixed valence state (MVS) of BO layer. Similar spontaneous formation was also found in the molecular combination of nonoxygen-substituted donor of EDT-TTF and octadecanesulfonic acid (OS). This type of reaction would be useful for obtaining conducting LB films. For the LB films of BEDO-TTF and stearic acid, we found a negative transverse magnetoresistance at low temperature that was interpreted in the weak ...

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We report the results of neutron-diffraction experiments on CeM/sub 2/Si/sub 2/ (M = Ag,Au,Pd,Rh) which were performed to explore the role of valence fluctuations and 4f hybridization in the magnetic ordering of cerium compounds. All four order antiferromagnetically, the first three exhibiting structures consisting of ferromagnetic layers with moments perpendicular to the layers, which are believed to be characteristic of 4f-4f interactions mediated through hybridization with conduction electrons. CePd/sub 2/Si/sub 2/ has an anomalously small moment (0.62..mu../sub B/) in the ordered state. CeAg/sub 2/Si/sub 2/ exhibits an incommensurate longitudinal, static magnetization wave with moment and propagation direction along the a axis. The fourth compound, CeRh/sub 2/Si/sub 2/, has the highest known transition temperature (39 K) reported for cerium ordering; it exhibits another second-order transition at 27 K to a complex ...

International Nuclear Information System (INIS)

From self-consistent band structure calculations using the 'augmented plane wave'(APW) method, the density of states can be decomposed into local partial (according to azimuthal quantum number l) components, the l-character densities. Within the APW formalism the intensity of X-ray emission spectra is determined by radial transition probabilities and l-character densities of such valence states, which reside inside the same atomic sphere as the core vacancy and whose quantum number l differs by +-1 from the one corresponding to the core state. By taking into account lifetime broadening of the core and valence states and also the instrumental broadening the computed spectra (non-metal K-, vanadium K- and Lsub(III)-spectra) agree well with experiment. (orig.).

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Electrostatic fields of the order of 1 V/Angst, as they occur at field emission tips, are comparable to those experienced by valence electrons in atoms and molecules. Such fields are strong enough to induce a significant redistribution of the valence charge in chemical bonds. In this work we investigate the effects on the electronic properties of a single adatom on a metal surface induced by the presence of an electrostatic field. In particular we present the results of a full ab initio DFT calculation, within the embedding method, of the CCV Auger spectra of Si and Mg atoms in and on a jellium-Ag host. Differently from impurities in bulk, Auger spectral profiles of adsorbates on metal surfaces can show notable modifications due to the applied electric field.

Energy Technology Data Exchange (ETDEWEB)

3d occupation numbers of the transition elements corresponding to various types of atomic configurations are calculated by means of the linear muffin-tin orbital (LMTO) method. This data is used with the multiconfiguration Dirac-Fock (MCDF) X-ray intensity ratios to estimate the electron populations of the 3d metals in alloys.

International Nuclear Information System (INIS)

The neutron capture cross sections of the stable molybdenum isotopes have been measured with high energy resolution (#DELTA#E/E < approximately 0.2%), between 3 and 90 keV neutron energy, at the 40 m station of ORELA. Average resonance parameters are extracted for s- and p-wave resonances. The s-wave neutron strength function is close to 0.5x10"-"4 for all isotopes, but the p-wave strength function exhibits a well defined peak near A approximately 95. Both s- and p-wave radiative widths decrease markedly as further neutrons are added to the closed shell. The p-wave radiative widths are generally greater than the s-wave widths showing the presence of non-statistical #gamma#-decay mechanisms. Valence neutron theory fails to explain the magnitude of the p- to s-wave radiative width disparity and doorway state processes are invoked. In particular, the data for "9"8Mo appear to violate the usual valence theory, since the ...

International Nuclear Information System (INIS)

Chemical effects of L X-ray intensity ratios in niobium and molybdenum compounds were studied by electron and proton bombardments. L_#gamma#_1 X-rays which involve transition of 4d electrons of the valence shell were found to be sensitive to the chemical environment. The L_#gamma#_1/L_#beta#_1 X-ray intensity ratio increased with an increase of the 4d electron occupation of niobium or molybdenum in niobium or molybdenum compounds, showing that the chemical effects can be ascribed to the 4d electron behavior of the metallic atom in its compounds. (orig.).

Science.gov (United States)

By using a model dielectric matrix in electron self-energy evaluations the computational effort of a quasiparticle band-structure calculation for a semiconductor is greatly reduced. Applications to various systems with or without inversion symmetry, having narrow or wide band gaps, and semiconductor alloys demonstrate the reliability and accuracy of the method. Calculations have been performed for thirteen semiconducting or insulating materials: Si, LiCl, AlP, AlAs, AlSb, GaP, GaAs, GaSb, InP, InAs, InSb, and the Al{sub 0.5}Ga{sub 0.5}As and In{sub 0.53}Ga{sub 0.47}As alloys. Excellent agreement with experimental results is obtained for the quasiparticle energies for these materials. The only three exceptions, {ital E}({Gamma}{sub 1{ital c}}) of AlP, {ital E}({ital L}{sub 1{ital c}}) of AlAs, and {ital E}({ital L}{sub 1{ital c}}) of AlSb are discussed and attributed to various experimental uncertainties. Several other quasiparticle-excitation-related properties are ...

International Nuclear Information System (INIS)

The intermediate valent behaviour of YbPd_2Si_2 has been studied under pressure in the temperature range from 1.2 K to 90 K by using the 84 keV Moessbauer transition in "1"7"0Yb. At 54 kbar and 4.2 K we obtain an increase of the electric field gradient (EFG) by a factor of #approx =# 3. In addition, the EFG varies strongly with temperature, in contrast to the behaviour at ambient pressure. At 1.2 K a change of the hyperfine pattern is observed indicating a magnetic character of the Yb ion. These results provide evidence of a pressure induced change of the valence state close to 3+. (orig.).

International Nuclear Information System (INIS)

Chemical influences on the relative Ksub(#nu#)/Ksub(#alpha#) x-ray intensity ratio up to five per cent were found for different chemical constitutions of Cr, Mn, Fe and Cu by very precise PIXE measurements. In the discussion of these effects, screening of 3p electrons by a varying 3d valence charge, as well as polarisational effects are of importance. (author).

International Nuclear Information System (INIS)

A comparative study by Eu-L_I_I_I X-ray absorption and "1"5"1Eu-Moessbauer spectroscopy is presented for the EuPd_2_-_xAu_x Si_2 series. Possible ways to distinguish between mixed-valent behaviour and final-state effects in the L_I_I_I-edge spectra are discussed.

Energy Technology Data Exchange (ETDEWEB)

Neutron scattering experiments on the mixed-valence (MV) compounds SmB{sub 6} are reported. The inelastic magnetic response of SmB{sub 6} at T = 2 K, measured on a double-isotope single crystal,displays a strongly damped peak at 35 meV corresponding to the inter multiplet transition of Sm{sup 2+}. At lower energies ( h.{omega} {approx_equal} 14 meV), a narrow magnetic excitation is observed, with remarkable scattering-vector and temperature dependences of its intensity. This novel feature is discussed in terms of recent theoretical works describing the formation of an anisotropic local bound state in semiconducting MV materials. If the average samarium valence is decreased by substituting La for Sm, a peak is found to appear at high energies. The elastic magnetic form factor of SmB{sub 6} was determined using polarised neutrons and no significant difference is observed in its Q-dependence with respect to that of pure ...

Science.gov (United States)

Charge flow and valence/d-band behavior in ion-beam-mixed (IBM) Pd1-xAgx (x = 0.5-0.9) alloys have been studied by X-ray photoemission measurement of the valence bands and of core-level binding energy shifts and X-ray absorption near-edge structure. We correlated the observed Ag 3d5/2 core-level shifts in these IBM alloys, relative to the elemental Ag, with the White Line area changes at the Pd and Ag L3-edge to investigate the charge redistribution at the Ag site. The results indicate that there is a decrease in sp-like conduction electron and a negligible change in the number of d-electrons at the Ag site upon alloying. These results are in line with our previous results in which Pd gains d-charges and loses sp-type charges. This electron redistribution due to hybridization in the alloy leads small net charge transfer from the Ag site to the Pd site in accordance with ...

J-STORE (Japan)

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The main subject of this thesis is the study of the hardronic final state in deep-inelastic electron-proton scattering. Theexperiment described in this thesis is performed with such a high resolution that the substructure of the proton is probed by the electron beam with a resolution of less than 10{sup -15} cm. (orig./HSI).

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Based on QCD conformal partial wave expansion to leading order conformal spin accuracy, we present the light-cone distribution amplitudes (DAs) of {sigma} and {lambda} baryons up to twist 6. It is concluded that fourteen independent DAs are needed to describe the valence three-quark states of the baryons at small transverse separations. The nonperturbative parameters relevant to the DAs are determined within the framework of QCD sum rule method. With the obtained DAs, a simple investigation on the electromagnetic form factors of these baryons are given. The magnetic moments of the baryons are estimated by fitting the magnetic form factor with the dipole formula.

Energy Technology Data Exchange (ETDEWEB)

The optoelectronic and excitonic properties in a series of linear acenes are investigated using range-separated methods within time-dependent density functional theory (TDDFT). In these highly-conjugated systems, we find that the range-separated formalism provides a substantially improved description of excitation energies compared to conventional hybrid functionals, which surprisingly fail for the various low-lying valence transitions. Moreover, we find that even if the percentage of Hartree-Fock exchange in conventional hybrids is re-optimized to match wavefunction-based CC2 benchmark calculations, they still yield serious errors in excitation energy trends. Based on an analysis of electron-hole transition density matrices, we also show that conventional hybrid functionals overdelocalize excitons and underestimate quasiparticle energy gaps in the acene systems. The results of the present study emphasize the importance of a range-separated and ...

Energy Technology Data Exchange (ETDEWEB)

Heavy-ion reaction with unstable nuclei, {sup 13}N and {sup 11}Be, {sup 13}N+{sup 12}C and {sup 11}Be+{sup 12}C-{sup 10}Be+{sup 13}C were analyzed by a coupled-reaction-channel (CRC) method and formation of valence nucleon molecular orbital was studied by numerical analysing calculation. In this report, 1P1/2 (the ground state of {sup 13}N and {sup 13}C), 2s1/2 (the ground state of {sup 11}Be), 1d5/2 and 1d3/2 orbital were studied as one particle state of valance nucleon in {sup 13}N, {sup 13}C and {sup 11}Be. Moreover, d3/2 state, comparatively higher excited state, was contained into CRC calculation. The effect of this state on CRC scheme was proved very large. We developed new program code to obtain the numerical stable solution. It is necessary to about 200 MB (CRC equation) for {sup 11}Be+{sup 12}C{yields}{sup 10}Be+{sup 13}C and about ...

International Nuclear Information System (INIS)

The magnetic susceptibility and high-field magnetization have been measured for the intermediate valence system Eu(Pd_1_-_xPt_x)_2Si_2 with 0#<=#x#<=#0.15. A first-order valence transition is observed for all the compounds under high field of 100 T at low temperatures. This valence transition is of first order accompanied with a large hysteresis, which is in contrast to a continuous valence change against temperature. Based on the interconfigurational fluctuation (ICF) model, the temperature- and field-induced valence transitions are discussed. It is found that a first-order valence transition can be induced by magnetic field, even if the system shows a continuous valence transition against temperature. Metamagnetic behavior at finite temperatures is also understood qualitatively by the ICF model. copyright 1997 The American Physical ...

Science.gov (United States)

This grant furnished funds to purchase a state-of-the-art scanning electron microscope (SEM) to

Energy Technology Data Exchange (ETDEWEB)

The linearized collective Schroedinger equation for nuclear quadrupole surface vibrations incorporates a new spin degree of freeedom with a spin value of 3/2. We use this equation to describe the low energy spectrum of certain even-odd Ir nuclei which have a spin 3/2 in their ground state. For that purpose we explicitly introduce collective spin-dependent potentials which simulate the interaction of the valence nucleon with the core. The linearized Schroedinger equation is transformed into an effective Schroedinger equation with collective spin-dependent potentials. Already collective spin-orbit couplings of SO(3) and SO(5) type are sufficient to reproduce the lowest excited states of even-odd Ir nuclei. (orig.).

International Nuclear Information System (INIS)

... excited states inelastic scattering mev range 10-100 mev range 100-1000

Energy Technology Data Exchange (ETDEWEB)

Alternative mechanisms of electron state excitation in diatomic molecules are examined with reference to CN and C2 molecules forming in chemical reactions behind strong shock wave fronts in a CO(CO2)-N2 gas mixture. The temperature range considered is 4000-8000 K. An effective excitation mechanism is proposed which involves rapid vibration-rotation excitation at all electron states and nonradiative transitions between perturbed electron states induced by collisions with the ambient gas particles.

Energy Technology Data Exchange (ETDEWEB)

The sharp, temperature induced, continuous valence transition in EuPd/sub 2/Si/sub 2/ is drastically changed by doping with Sn at the Si site up to 5 at.%. Only a first order valence transition occurs for a 3% Sn doped sample and the 2/sup +/ component which survives the valence transition orders magnetically at 4.2 K. No valence transition at all occurs for a 5% Sn doped sample right up to 1.9 K and magnetic ordering sets in around 30 K.

CERN Document Server

While dealing with molecular systems, it is highly advantageous to work with a basis set which has definite total spin and also belongs to a definite irreducible representation of its symmetry (point) group. But unfortunately, there hadn't been any general simple technique to deal with the problem, especially when molecule possesses non-Abelian point group symmetry. In a previous paper \\cite{sahoo}, we presented a general technique which is a hybrid method based on Valence Bond basis and the basis of z-component of the total spin. The technique is applicable to all types of point groups and is easy to implement on computer. We illustrated the power of the method by applying it to a molecular magnetic system. Here we extend the method to electronic systems and demonstrate this extended technique by applying it to a model icosahedral half-filled electronic system (12 sites). Reasons we took this model are, its a system with ...

International Nuclear Information System (INIS)

The compounds CePdSi_2, CeIrSi_2 and CeRhSn_2 have been synthesized and studied by X-ray diffraction, electrical resistivity and magnetic susceptibility. The magnetic susceptibility of CePdSi_2 exhibits two peaks at 6.8 K and 2.5 K, respectively, indicating two antiferromagnetic phase transitions, while that of CeIrSi_2 shows a broad maximum at 150 K, characteristic of valence fluctuating Ce-compounds. CeRhSn_2 remains paramagnetic down to 5 K. The resistivity of CeIrSi_2 exhibits a T"2 dependence at low temperatures, indicating a Fermi-liquid ground state, while those of CePdSi_2 and CeRhSn_2 shows the presence of Kondo and crystal field effects. (orig.).

Energy Technology Data Exchange (ETDEWEB)

The existence of a narrow peak of electron state density in A-15 is explained by a strong electron-phonon interaction that brings about the polaron narrowing of zone. In the supposition of weak and intermediate bond, the analytical expression for the critical transition temperature is found that corre lates Tsub(c) with phonon spectrum. The model permits to explain Tsub(c) correlation with the number of electrons per atom, temperature direction of resistance, value and temperature dependence of magnetic susceptibility and electron thermal capacity.

Energy Technology Data Exchange (ETDEWEB)

An alkali-like ion interaction with inner electrons of an alkali-like ion leads to a significant increase in the photoionization cross section of the outer s electron. This occurs not only for ground-state ions with one s electron in the outer shell, but also when the outer s electron is in an excited state. The reason for this amplification, in addition to coherent enhancement in summing of the correlation amplitudes, is that the zero in the direct amplitude occurs below threshold. This leads to a constructive interference with the correlation amplitude above the photoionization threshold, in contrast to a destructive interference in the case of a neutral atom with the same electronic configuration, for which the zero occurs above threshold. Results of this research were published.

International Nuclear Information System (INIS)

Bulk electronic properties and photoelectron spectra of UNiAl and UPdSn are discussed in terms of varying degree of the localization of 5f states. For UPdSn with #gamma#=5 mJ/mol K"2, localized 5f states can be expected, but photoemission shows still the presence of 5f states at E_F. (orig.).

Energy Technology Data Exchange (ETDEWEB)

The K{beta}-to-K{alpha} X-ray intensity ratio of Ni in Ni{sub 3}Si, Ni{sub 2}Si and NiSi has been determined by energy dispersive X-ray fluorescence technique. It is found that the intensity ratio of Ni decreases from pure Ni to Ni{sub 2}Si and then increases from Ni{sub 2}Si to NiSi, in good agreement with the electronic structure calculations cited in the literature. We have also performed band structure calculations for pure Ni in various atomic configurations by means of linear muffin-tin orbital method and used this data with the normalized theoretical intensity ratios cited in the literature to estimate the 3d-occupation numbers of Ni in Ni-Si alloys. It is emphasized that investigation of alloying effect in terms of X-ray intensity ratios should be carried out for the stoichiometric alloys in order to make reliable and quantitative comparisons between theory and experiment in transition metal alloys.

International Nuclear Information System (INIS)

Using the slow electrons spectrometer one can get information on the surface structure, its element composition, chemical bonds, adsorption phenomena, electron state density and surface oscillation. We have developed the methods and created the apparatus that makes it possible to investigate the electron backscattering by solid surface. We have studied the electron scattering by the polycrystalline and monocrystalline. GaAs surface in the energy range of 0 to 9 eV. The FWHM of electron energy distribution function was 70 meV. (author).

Energy Technology Data Exchange (ETDEWEB)

The magnetic susceptibility and high-field magnetization have been measured for the intermediate valence system Eu(Pd{sub 1{minus}x}Pt{sub x}){sub 2}Si{sub 2} with 0{le}x{le}0.15. A first-order valence transition is observed for all the compounds under high field of 100 T at low temperatures. This valence transition is of first order accompanied with a large hysteresis, which is in contrast to a continuous valence change against temperature. Based on the interconfigurational fluctuation (ICF) model, the temperature- and field-induced valence transitions are discussed. It is found that a first-order valence transition can be induced by magnetic field, even if the system shows a continuous valence transition against temperature. Metamagnetic behavior at finite temperatures is also understood qualitatively by the ICF model. {copyright} {ital ...

Science.gov (United States)

During the period covered by this report research has been concerned with the study of photo-induced electron transfer reactions from porphyrins to acceptor molecules with time-resolved Electron Paramagnetic Resonance (EPR) methods. Excited-state electron transfer reactions are of importance from a fundamental point of view and in connection with applications in homogeneous and heterogeneous photosensitization, photopolymerization, and solar energy conversions. For this reason, the study of photo-induced electron transfer reactions is of considerable interest.

International Nuclear Information System (INIS)

This paper reports on high resolution electron microscopy used to investigate the effect of electron irradiation induced oxygen loss on the states of partial order in YBa_2Cu_3O_z. Contrast effects visible in the [001] zone image as a result of the degree of the out-of-plane correlation of these ordered states are investigated. Using statistical simulations to aid in the analysis of the HREM images, an interpretation based on a kinetically limited evolution of the variation of long range [001] ordering is proposed.

International Nuclear Information System (INIS)

Absolute, cascade-free excitation cross sections in an ion have been measured for the resonance "2S#->#"2P transition in Zn"+ using electron-energy-loss and merged electron-ion beams methods. Measurements were carried out at electron energies of below threshold to 6 times threshold. Comparisons are made with 2-, 5-, and 15-state close-coupling and distorted-wave theories. There is good agreement between experiment and the 15-state close-coupling cross sections over the energy range of the calculations.

International Nuclear Information System (INIS)

The Schroedinger equation for nuclear quadruple surface vibrations is linearized with the consequence that a new spin degree of freedom appears in the wave function of the linearized equation. This spin is called collective spin and has a value of 3/2. The linearized Schroedinger equation for quadrupole vibrations is used for the description of certain collective aspects of even-odd "1"8"7","1"8"9","1"9"1Ir nuclei which have a spin 3/2 in their ground state. As a potential we use the #gamma#-soft collective potential of the neighboring even-even nuclei, which is inserted into the linearized Schroedinger equation via a scalar coupling. This leads to a collective spin-dependent fine structure splitting of the energy levels governed by a collective SO(5) spin-orbit coupling and a correction to the kinetic energy. Further, we consider explicitly spin-dependent potentials which effectively describe the interaction of the valence nucleon with the ...

International Nuclear Information System (INIS)

We present a new aspect of superconductivity in A-15 compounds which is able to explain their exceptional role among the high Tc superconductors. The basic idea is that a strong energy dependence of the the electronic density of states near the Fermi level may greatly reduce the repulsive part of the frequency dependent electron-phonon interaction. This leads to a large enhancement of Tc which is a maximum when the Fermi energy is comparable to a typical phonon energy. Our findings are based on numerical solutions of the Eliashberg equations where both the retardation of the electron-phonon coupling and the energy dependence of the electronic density of states have been included. For the electronic density of states we use the models of Labbe and Friedel and of Cohen et al., while the shape of the Eliashberg function ...

British Library Electronic Table of Contents (United Kingdom)

Purpose Study the radiolysis of solid-state metoclopramide hydrochloride at various absorbed doses. Elucidate the structure of the degradation products to gain information on the radiolysis mechanisms. Methods Solid-state metoclopramide samples were irradiated at several doses with gamma rays and high-energy electrons to evaluate the influence of the dose rate. High-performance liquid chromatography with a diode array detector was used to measure the chemical potency as a function of the absorbed dose and to quantify the degradation products. The characterization of degradation products was performed by liquid chromatography/atmospheric pressure chemical ionization/tandem mass spectrometry. Results The degradation of solid-state metoclopramide after irradiation was negligible. No qualitati...

Energy Technology Data Exchange (ETDEWEB)

The existence of a narrow peak in the electronic density of states in A-15 compounds is explained by a strong electron--phonon interaction that leads to the polaron narrowing of the band. An analytic expression relating the transition temperature T/sub c/ to the phonon spectrum is derived under the assumption of a weak and an intermediate-strength coupling. The model allows the explanation of the correlation of T/sub c/ with the number of electrons per atom, the temperature dependence of the resistance, the magnitude and temperature dependence of the magnetic susceptibility, and the electronic specific heat.

Energy Technology Data Exchange (ETDEWEB)

The ep{yields}e'p{rho}{sup 0} reaction has been measured using the 5.754 GeV electron beam of Jefferson Lab and the CLAS detector. This represents the largest ever set of data for this reaction in the valence region. Integrated and differential cross-sections are presented. The W, Q{sup 2} and t dependences of the cross-section are compared to theoretical calculations based on the t-channel meson-exchange Regge theory, on the one hand, and on quark handbag diagrams related to Generalized Parton Distributions (GPDs) on the other hand. The Regge approach can describe at the {approx}30% level most of the features of the present data while the two GPD calculations that are presented in this article which succesfully reproduce the high-energy data strongly underestimate the present data. The question is then raised whether this discrepancy originates from an incomplete or inexact way of modelling the GPDs or the associated hard scattering ...

Energy Technology Data Exchange (ETDEWEB)

The electron scattering form factor for excitation of the 1/sup +/ state of /sup 88/Sr at 3.486 MeV has been calculated in the quasiparticle random phase approximation (QRPA). The disagreement between the data and restricted shell-model calculations can be explained in terms of the pairing correlations introduced by the QRPA; no ..delta..-h admixtures are required.

International Nuclear Information System (INIS)

The universal depression of the superconducting transition temperature T/sub c/ in disordered A-15 compounds is examined. Existing energy-band calculations are used to calculate the density of electron states, which is possibly enhanced by disorder in some cases such as Nb_3Ge. The dramatic drop in T/sub c/ in Nb_3Ge at a critical value of the resistivity is attributed to overdamping of acoustic plasmons which decreases the electron pairing interaction despite small changes in the density of states.

Science.gov (United States)

Basic research of the structure and electronic properties of a-Si:H is reported with particular emphasis on the role of defects. The main findings are as follows: (1) low defect density material can be deposited at a high rate using SiH/sub 4/ diluted in He or Ne. Using Ar or Kr results in a high defect density and columnar material; (2) an electrical bias during deposition modifies the band gap, hydrogen concentration and structure; (3) the clustering of hydrogen in the regions between the columns is confirmed; (4) hydrogen diffusion is observed by NMR; (5) the oxidation of an a-Si:H surface results in approx. 3 x 10/sup 11/ cm/sup -2/ dangling bonds at the interface; (6) auger recombination of photoexcited carriers is a significant non-radiative mechanism at low temperatures; (7) non-radiative recombination by diffusion and capture at dangling bonds is observed at temperatures above 50 to 100/sup 0/K; (8) the defect density in doped and compensated a-Si:H is ...

Energy Technology Data Exchange (ETDEWEB)

This paper deals with the electronic structure of ruthenium. Synchrotron radiation in the range from 15 to 45 eV and angle-resolved ultraviolet photoemission are used to map the energies of the electronic states. The Fermi surface of Ru is determined using angle-resolved ultraviolet photoemission spectroscopy. The experimental results are compared with calculated photoemission spectra obtained within the framework of the one-step model of photoemission. (author)

Energy Technology Data Exchange (ETDEWEB)

The velocity distribution of electrons ejected close to the forward direction by 0.8-2 MeV/A ions traversing various solid targets, including a Au monocrystal, is measured in coincidence with emerging charge-selected ions. The velocity spectrum is observed to be independent of outgoing projectile velocity and charge state for polycrystalline targets. Measurements on the Au crystal under channeling conditions show dependences on final charge state, and are tentatively explained by assuming that the main contribution to the production yield comes from the non-channeled fraction of the ions. A simple model for the creation of the forward-ejected electrons is proposed, which accounts for most of the experimental findings.

British Library Electronic Table of Contents (United Kingdom)

A novel visible light sensitive photocatalyst, AgSbO3 was prepared by a conventional solid-state reaction method. This oxide belonging to a cubic-pyrochlore structure can absorb visible light with wavelength up to about 480nm. From the band structure calculation, we found that the top of the valence band consists of the hybridized Ag 4d and O 2p orbitals and the bottom of the conduction band mainly consists of the Ag 5s and the Sb 5s orbitals. Photocatalytic activities were evaluated using O2 evolution from an aqueous silver nitrate solution and decomposition of gaseous 2-propanol under visible light irradiation. We found that AgSbO3 shows a higher O2 evolution activity than WO3 and 2-propanol can be mineralized by the AgSbO3 photocatalysis under visible light irradiation.

International Nuclear Information System (INIS)

Measurements have been made on the magnetic susceptibilities of the quasi-one-dimensional magnetic #approx#-UF_5 and the cluster magnetic U_2F_9 (a four-nuclear type) over the range 4.2-300 K. The Curie-Weiss law applies for #approx#-UF_5 above 200 K, with #mu#ef = 2.37#mu#B, theta = -148 K; that law also applies to U_2F_9 above 150 K, with #mu#ef = 2.9#mu#B and theta = 118 K. The antiferromagnetic ordering is discussed for the one-dimensional chains in #approx#-UF_5 together with the phase transition observed in U_2F_9 at 6 K. It is assumed that the U"4"+ and U"5"+ valency states are stabilized below the phase-transition point, and only then can U_2F_9 be considered as the compound UF_4 x UF_5.

Energy Technology Data Exchange (ETDEWEB)

The compounds CePdSi{sub 2}, CeIrSi{sub 2} and CeRhSn{sub 2} have been synthesized and studied by X-ray diffraction, electrical resistivity and magnetic susceptibility. The magnetic susceptibility of CePdSi{sub 2} exhibits two peaks at 6.8 K and 2.5 K, respectively, indicating two antiferromagnetic phase transitions, while that of CeIrSi{sub 2} shows a broad maximum at 150 K, characteristic of valence fluctuating Ce-compounds. CeRhSn{sub 2} remains paramagnetic down to 5 K. The resistivity of CeIrSi{sub 2} exhibits a T{sup 2} dependence at low temperatures, indicating a Fermi-liquid ground state, while those of CePdSi{sub 2} and CeRhSn{sub 2} shows the presence of Kondo and crystal field effects. (orig.). 5 refs.

Energy Technology Data Exchange (ETDEWEB)

Presently, most charge state distributions produced with highly charged ion sources are predicted with models that approximate the ionization process with the Lotz formula. The Lotz ionization cross sections decrease approximately geometrically with increasing charge state except for ions with very few vacancies, for ions with very few electrons, and for electron impact energies which barely exceed the ionization energy. The geometrical decrease causes these models to predict a maximum abundance for most of the charge states, which is only weakly dependent on the charge state. Experimental results, however, yield much higher abundances for ions with an empty M shell than ions with a partly filled M shell. This difference is explained with indirect ionization processes that are neglected by the Lotz approximation, and normally can be neglected for the ionization ...

Energy Technology Data Exchange (ETDEWEB)

The ElectroScan environmental scanning electron microscope (ESEM) is one of the most exciting new developments in the field of Electron Microscopy. The ESEM differs from conventional Scanning Electron Microscopes (SEM) by being able to examine materials including liquids and oils in their natural state with no prior sample preparation. Accessory equipment, cooling, heating and manipulating devices allow the manipulation of samples thus making it possible for the first time to image dynamic processes such as wetting, drying, absorption, corrosion, melting, crystallisation, curing and fracturing at high magnification. Papers concerning the historical development of the ESEM are given in a bibliography at the end of this paper. 24 refs., 18 figs.

International Nuclear Information System (INIS)

We theoretically model a nuclear-state preparation scheme that increases the coherence time of a two-spin qubit in a double quantum dot. The two-electron system is tuned repeatedly across a singlet-triplet level-anticrossing with alternating slow and rapid sweeps of an external bias voltage. Using a Landau-Zener-Stueckelberg model, we find that in addition to a small nuclear polarization that weakly affects the electron spin coherence, the slow sweeps are only partially adiabatic and lead to a weak nuclear spin measurement and a nuclear-state narrowing which prolongs the electron spin coherence. This resolves some open problems brought up by a recent experiment. We also show that the electronic two-spin states singlet and triplet T_+ are promising candidates for the implementation of a qubit in GaAs double quantum dots (DQD). A coherent ...

International Nuclear Information System (INIS)

In a sufficiently large cluster of several polar molecules, collective interactions lead to localization or 'solvation' of electrons. The existence of the solvated electron is known since 1863 in liquid ammonia and since 1962 for liquid water. In 1984, electron localization in clusters was experimentally demonstrated in (H_2O)_N_#>=#_1_1 and (NH_3)_N_#>=#_3_4 clusters. In cooperation with K. Bowen, we recently initiated a test of the theory of electron binding by a dipole and a new ground state dipole bound dimer anion, (H_2O..NH_3), was predicted and observed. We here describe results of a search for new dipole-bound and solvated electron systems. (author).

CERN Document Server

The state vector evolution in the interaction of initial measured pure state with collective quantum system or the field with a very large number of degrees of freedom N is analysed in a nonperturbative QED formalism. As the example the measurement of the electron final state scattered on nucleus or neutrino is considered.In the nonperturbative field theory the complete manifold of the system states is nonseparable i.e. is described by tensor product of infinitely many independent Hilbert spaces. The interaction of this system with the measured state can result in the final states which belong to different Hilbert spaces which corresponds to different values of some classical observables,i.e. spontaneous symmetry breaking occurs. Interference terms (IT) between such states in the measurement of any Hermitian observable ...

KoreaScience (Korea)

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Science.gov (United States)

Electron collisional data are required for population kinetics modeling and spectral predictions of highly ionized ions in high-temperature plasmas. Nickel-like ions are especially interesting for their potential use in soft X-ray laser schemes pumped by electron collisional excitation and recombination. For highly stripped ions of moderate to high Z, relativistic effects begin to play a role in the atomic-physics calculations. A relativistic multiconfigurational distored-wave model has been used for the calculation of electron excitation cross sections and rate coefficients between the 3s2 3p6 3d10 Ni-like Gd ground state and the singly excited states with an N-shell electron.

International Nuclear Information System (INIS)

Electron charge distributions are presented for Nb_3Ge, Nb_3Al, and two other hypothetical A-15 structures. Results indicate that the bonding in these materials is mainly metallic in character with some covalentlike bonding between Nb-chain atoms. We find significant coupling between neighboring chains and also between chain atoms and atoms at the cubic site. Comparison is made with various theoretical models. Investigation of the charge character of states near E/sub F/ suggests further developments in current theories on the structural transformation of A-15 compounds. The effect of chain dimerization on electronic states and charge distribution of Nb_3Ge is also investigated.

Science.gov (United States)

Electron charge distributions are presented for Nb/sub 3/Ge, Nb/sub 3/Al, and two other hypothetical A-15 structures. Results indicate that the bonding in these materials is mainly metallic in character with some covalentlike bonding between Nb-chain atoms. We find significant coupling between neighboring chains and also between chain atoms and atoms at the cubic site. Comparison is made with various theoretical models. Investigation of the charge character of states near E/sub F/ suggests further developments in current theories on the structural transformation of A-15 compounds. The effect of chain dimerization on electronic states and charge distribution of Nb/sub 3/Ge is also investigated.

Energy Technology Data Exchange (ETDEWEB)

Experiments were conducted which established that the higher passivating capacity of Ni/sub 60/Nb/sub 40/ alloys in the amorphous state and higher efficiency of the anodic process of generation of chlorine (2 N NaCl + HCl to pH = 0) in comparison with the crystalline state are determined by higher homogeneity and density of the passive films formed on the amorphous alloy and by higher electron conduction which depends directly on the difference in the structure of the passive films formed on the alloys in the amorphous and crystalline states.

Energy Technology Data Exchange (ETDEWEB)

The proposed short wavelength coherent light source driven by the SLAC 3 km linac might be used to induce transitions between nuclear isomeric states. If an isotope were found with energetically adjacent isomeric states, one short-lived and one long-lived, and it were possible to separate and concentrate the long-lived species, and other nuclear and solid-state parameters were favorable, it might be possible to convert sufficient population to the short-lived state to realize {gamma}-ray lasing. Even if the x-ray intensity were insufficient, study of such driven transitions would be quite valuable.

UK PubMed Central (United Kingdom)

ObjectiveThis report provides updated estimates on use of electronic medical records (EMRs) in US home health and hospice (HHH) agencies, describes utilization of EMR functionalities,...Full Text Available

Science.gov (United States)

THEMIS-A: The Solid State Telescope (SST) measures the incoming intensity ... units (heads), each SST unit has two pairs of opposing ion and electron sensors. .... The five small satellites were launched together on a Delta II rocket and they ...

Energy Technology Data Exchange (ETDEWEB)

During the past 3 years, progress was made in elucidating the excited state structures of Pt(diimine)(dithiolate) complexes, while more recent efforts focused on the photochemistry of these complexes and electronic structure of other dithiolate systems. A carbonyl-Ir-maleonitrile dithiolate complex is also studied.

Energy Technology Data Exchange (ETDEWEB)

Two novel organic n-type semiconductors are investigated due to their function as electron acceptor for applications in organic electronic devices to widen the knowledge of how molecule structure influences the excitation processes in organic electronics. Bispyrenylfullerene and Octadecyl-Capronacidesterfullerene are C{sub 60} derivates with sidechains more featured compared to the commonly used[6,6] phenyl-C{sub 61}-butyric acid methyl ester (PCBM). In bulk heterojunction devices regioregular poly(3-hexylthiophene) (P3HT) was used as donor. The materials, pristine and in blend, were studied in view of light absorption, their quenching abilities of the P3HT photoluminescence as well as excited states. Furthermore, the spin state of the excited states was determined by light-induced electron spin resonance. Combining these complimentary ...

Energy Technology Data Exchange (ETDEWEB)

We present the results of a comprehensive study of the temperature dependences of the quantum efficiency for ultraviolet detectors based on GaAs, GaP and 4H--SiC Schottky structures, and on Si, GaAs p-n structures. For ultraviolet detectors based on Schottky structures, the quantum efficiency increases with increasing temperature for all photon energies, even including the semiconductor intrinsic absorption region. On the other hand, for ultraviolet detectors based on p-n structures, the quantum efficiency is practically temperature independent in the semiconductor intrinsic absorption region. The change in the quantum efficiency for the GaAs and Si detectors is less than 0.01% per degree. To explain the measurements, a variable trap occupancy model is presented. Subsurface imperfections of the semiconductor cause fluctuations in the profile of the conduction band and the valence band edges. In the presence of an electric field in the space-charge region, these ...

Energy Technology Data Exchange (ETDEWEB)

Successful interface engineering requires compositional and electronic material characterization as a prerequisite for understanding and intentionally generating interfaces in photovoltaic devices. The paper gives an overview with several examples, all referring to Cu(In,Ga)(S,Se){sub 2} ('CIGSSe')-based solar cells, with an emphasis on characterization using highly specialized methods, such as elastic recoil detection analysis, X-ray emission spectroscopy and photoelectron spectroscopy using synchrotron and ultraviolet light for excitation, inverse photoemission spectroscopy and Kelvin probe force microscopy. First, the determination of the depth profile of the band gap energy E{sub g} in the absorber layer is demonstrated. The modification of E{sub g} towards both interfaces is discussed in terms of beneficial electronic effects. Next, the interface between absorber and buffer layers with alternative and promising non-toxic ...

Energy Technology Data Exchange (ETDEWEB)

Photoemission-electron-microscopy (PEEM) is introduced as a tool for the characterization of organic electronic devices. PEEM-measurements are used for imaging as well as for spectroscopic analyses by illumination with light of a Hg-lamp (4.9 eV), a D2 lamp (7.3 eV), and with synchrotron radiation for resonant photoelectron spectroscopy. We determine the charge carrier concentration inside the channel region of the organic device and its lateral distribution. From resonant photoelectron spectroscopy (RPES) we deduce the electronic states which are accessible with the Hg and D2 illumination. Photoelectron-spectroscopy at selected areas ({mu}-PES) gives information on the absolute values of surface potentials in lateral resolution. We are able to perform these studies with applied voltages at the source- and drain-electrode.

International Nuclear Information System (INIS)

Using an ab initio pseudopotential method within a generalized gradient approximation of the density functional theory, the structural, electronic, and phonon properties of SrS in the B1 (NaCl) and B2 (CsCl) structures have been studied. The calculated lattice constants, static bulk modulus, and first-order pressure derivative of the bulk modulus are reported for both the B1 and B2 structures and compared with previous experimental and theoretical calculations. Electronic band structures and densities of states have been derived for SrS. Subsequently, a linear-response approach to the density functional theory is used to derive the phonon frequencies and densities of states.

International Nuclear Information System (INIS)

The form factor for excitation of the 1"+ state at 3.48 MeV in "8"8Sr by inelastic electron scattering has been measured for momentum transfers q = 0.24-0.62 fm"-"1. Neither its magnitude nor shape can be described employing the best available nuclear wave functions. We demonstrate with a schematic model that the observed reduction of the form factor may be understood by taking into account a renormalization of the M1-operator due to virtual #DELTA#-hole excitations. (orig.).

International Nuclear Information System (INIS)

Experimental investigation data are systematized of free radical states and processes in irradiated proteins. The investigation is performed by the radiospectral methods. Results are discussed in detail of the study of free radicals electronic structure of amino acids, peptides and proteins formed by the action of ionizing radiation. The specificity is stressed of the study of monocrystalls of these compounds by the method of electronic paramagnetic resonance. The nature is also studied of primary centres formed under the effect of radiation on biologically important compounds and their subsequent reactions in solid and liquid solutions. Ion-radical states of different functional groups of the protein molecule are studied. Prospects of the study and the role of anion-radicals in biological processes are discusses.

International Nuclear Information System (INIS)

The decay channels of the Ar 2s"-"1 and 2p"-"1 and Kr 3p"-"1 and 3d"-"1 electronic hole states have been investigated by means of photoelectron-photoion coincidence measurements following innershell ionization using synchrotron radiation. With the method of final ion-charge resolving electron spectroscopy it has become possible to disentangle different contributions to the electron spectrum and to determine the decay probabilities P(nl"-"1#->#n+) of the above-mentioned hole states (nl"-"1) to the final ionic charge states n+. A high correlation with threefold or even fourfold charged ions has been found in all cases. Possible decay routes, via cascade or direct double Auger processes, are discussed on the basis of energy-level schemes calculated with the Hartree-Fock method. Special emphasis is laid on the examination of the Kr 3p"-"1 decay process, where the ...

Energy Technology Data Exchange (ETDEWEB)

The research supported by this Department of Energy contract has primarily been devoted to the study of the electronic properties of surfaces with sub-micron size. In previous years, we have studied the photoexcitation of electrons from field emission tips by a focussed Argon-ion laser beam tuned to operate at specific photon energy. The photoexcited electrons escape into the vacuum by tunneling through a surface potential barrier which is distorted by the application of a strong electric field. The interest in these experiments lies in a better understanding of the photoexcitation process at low photon energies. The techniques that have been developed directly measure the excited state energy distribution of electrons emitted through the surface potential barrier. The basic information gained from this research is relevant to opto-electronic devices which rely ...

International Nuclear Information System (INIS)

Many important advances in the physics of strongly correlated electron systems have been driven by the development of new materials: for instance the filled skutterudites MT4X12 (M=alkali metal, alkaline earth, lanthanide, or actinide; T=Fe, Ru, or Os; X=P, As, or Sb), certain lanthanide and actinide intermetallic compounds such as URu2-xRexSi2 and CeTIn5 (T=Co, Rh, or Ir), and layered oxypnictides and related materials. These types of complex multinary d- and f-electron compounds have proven to be a vast reservoir of novel strongly correlated electron ground states and phenomena. In these materials, the occurrence of such a wide range of ground states and phenomena arises from a delicate interplay between competing interactions that can be tuned by partial or complete substitution of one element for another, as well as the application of pressure, and magnetic fields, resulting in ...

International Nuclear Information System (INIS)

Transition rates for electrons in the superheavy elements Z = 114, 126, 134, 145, 164 and 173 are calculated. K, L and M-shells are considerd as final states. The 2s - 1s stransition of multipolarity M1 is dominant for Z = 173 with a transition time of 10"-"1"8s. The radial expectation values and #sq root# are given. (orig.).

International Nuclear Information System (INIS)

The defect-induced effect on superconducting transition temperature T_c of A-15 compounds is examined. T_c is found from the Eliashberg equations which take into account the defect-induced changes in the electron-phonon spectral function and electron density of states. The dependence of T_c on the defect type in the superconductor is obtained.

International Nuclear Information System (INIS)

Raman scattering measurements of the Esub(g) and Tsub(2g) optical phonons in V"3Si, Nb"3Sn, V"3Ge, Cr"3Si, V"3Pt, and Nb"3Pt are presented and discussed in terms of interaction with interband electronic excitations. Data on superconducting Nb"3Sn is presented and modifications to the phonon spectral function and the spectrum of Raman active interband electronic excitations in the superconducting state are discussed. (orig.).

CERN Document Server

In this work we study the dephasing mechanism of a double quantum-dot system, which includes two electrons and a nearby quantum point contact (QPC) as a measurement device. We obtain that the QPC-induced decoherence is on time scales of microseconds. We also find that the electrons will be delocalized after continuous measurement, irrespectively of the initial conditions, and the frequent repeated measurements will localize the system, which is consistent with the quantum Zeno effect. Further, we consider the situation that the double quantum-dot system is irradiated by a microwave field.

Energy Technology Data Exchange (ETDEWEB)

Arsenic in soils from the Asarco lead smelter in East Helena, Montana was characterized by X-ray absorption spectroscopy (XAS). Arsenic oxidation state and geochemical speciation were analyzed as a function of depth (two sampling sites) and surface distribution. These results were compared with intensive desorption/dissolution experiments performed in a pH stat reactor for samples from the site with the highest degree of As heterogeneity. The objectives of the study were to investigate the solid-phase geochemical As speciation, assess the speciation of As in solutions equilibrated with the solids under controlled pH (pH=4 or 6) and Eh (using hydrogen or air) environments, observe the effects of phosphate on the release of As into solution, and examine the effects of phosphate on metal mobility in the systems. Arsenic was predominantly found in the As(V) valence state, though there was evidence that As(III) and As(0) were ...

Energy Technology Data Exchange (ETDEWEB)

An algebraic formulation of the electromagnetic field in which various quantization procedures can be described was chosen to discuss perturbation calculations. It is shown that the Feynman rules and the second order calculation of the self-energy of the electron can be developed on the basis of the Fermi method of quantization. The algebraic approach clarifies the problems in defining the vacuum and other states which are associated with calculations in terms of field algebra operators. It is demonstrated that the vacuum state defined on the field algebra by Schwinger leads to incorrect results in the self-energy calculation.

International Nuclear Information System (INIS)

Small-angle X-ray scattering method recognised to be very useful in the studies of structural problems of materials in homogeneous in nanoscale. Studies by small-angle X-ray scattering on the Al-Ag alloys are presented. The size distributions of spherical Guinier-Person zones were calculated using Vonk's and Glatter's methods. Small-angle X-ray scattering studies were performed on Al-5.0 at.%Ag alloy containing Guinier-Preson zones in the #eta#-state. For this alloy one can assume that scattering particles are of spherical shape, have uniform electron density and scatter independently. Moreover, the size distributions were calculated for Al-1.6 at.%Ag alloy containing Guinier-Preston zones in #epsilon#-state (scattering particles with not uniform electron density). Both, Vonk's and Glatter's, methods gave similar size distributions. Profiles of size distributions for Guinier-Preston zones in ...

British Library Electronic Table of Contents (United Kingdom)

Abstract Here we propose a software for the estimation of the occupied area and volume of fungal cultures. This software was developed using a Matlab platform and allows analysis of high-definition images from optical, electronic or atomic force microscopes. In a first step, a single hypha grown on potato dextrose agar was monitored using optical microscopy to estimate the change in occupied area and volume. Weight measurements were carried out to compare them with the estimated volume, revealing a slight difference of less than 1.5%. Similarly, samples from two different solid-state fermentation cultures were analyzed using images from a scanning electron microscope (SEM) and an environmental SEM (ESEM). Occupied area and volume were calculated for both samples, and the results obtained w...

Energy Technology Data Exchange (ETDEWEB)

We duscuss a resonant microwave trap for neutral atoms. Because of the long spontaneous radiation time this trap is remarkably different from the optical trap. It also has advantages over static magnetic traps that trap the excited spin state of the lowest electronic level, in that atoms predominantly in the spin ground state can be trapped. We analyze the relaxation-ejection lifetime of atoms in such a trap using the formalism of dressed atomic states. Results are appliedi to atomic hydrogen and the possibility of Bose-Einstein condensation is considered.

International Nuclear Information System (INIS)

It is pointed out that a recently claimed result regarding the removal of sharp structure in the electronic density of states N(E) of A-15 superconducting compounds at T approximately equal to Tsub(c) was in fact, shown earlier by one of the present authors (M.N.M.). Merely the variation of N(E) with energy in the vicinity of the Fermi level in these materials cannot explain their anomalous normal state properties and high values of lambda and Tsub(c). Rather a non-varying N(E) accompanied by phonon softening is in better agreement with experiment. (author).

Science.gov (United States)

In the first paper of this series a formal theory of atomic scattering of electrons in the presence of an intense electromagnetic field was given. Cross sections, near the forward direction, between atomic states (modified by the laser) were obtained. However, it was assumed that the atom could not emit spontaneous radiation. In this paper the effect of spontaneous radiation is included, and it is shown that in most cases the measured cross section will be a weighted average of the two different cross sections starting from the two different initial states which are those atomic states resonantly linked by the laser. The Born approximation for the scattering is obtained, and it is shown that for the simplest description of the spontaneous radiation field the effect of the laser on the cross sections is simply to multiply them by a factor which depends upon the laser detuning. (AIP)

DEFF Research Database (Denmark)

We propose a new physical implementation of spin qubits for quantum information processing, namely defect states in antidot lattices defined in the two-dimensional electron gas (2DEG) at a semiconductor heterostructure. Calculations of the band structure of a periodic antidot lattice are presented. A point defect is created by removing a single antidot, and calculations show that localized states form within the defect, with an energy structure which is robust against thermal dephasing. The exchange coupling between two electrons residing in two tunnel-coupled defect states is calculated numerically. We find results reminiscent of double quantum dot structures, indicating that the suggested structure is a feasible physical implementation of spin qubits.

Energy Technology Data Exchange (ETDEWEB)

The effect of electron and ion beam irradiation on the Sisub(LVV) Auger spectra of SiO/sub 2/, Si/sub 3/N/sub 4/ and Si-oxynitride films was measured by the relative intensity of the 92 eV signal, characteristic for the formation of 'free' silicon during irradiation. While in Si-oxynitride the beam effects were almost negligible, some damage was found in Si/sub 3/N/sub 4/, but SiO/sub 2/ appeared to be extremely sensitive for electron and ion beam irradiation. By low energy electron loss spectroscopy of ion bombarded SiO/sub 2/ and Si/sub 3/N/sub 4/ films new electron states due to broken Si-O and Si-N bonds could be determined within the band gap of the insulators. The measured energy losses were interpreted by means of electron energy level schemes of the amorphous films.

International Nuclear Information System (INIS)

Electron elastic and collisional excitation cross sections from the ground state of potassium are calculated using the noniterative integral-equation method of Henry, Rountree, and Smith [Comput. Phys. Commun. 23, 233 (1981)] in the electron energy range 4#<=#E#<=#200 eV. Configuration-interaction target wave functions that take account of correlation and polarization effects are used to represent the ground state and the six lowest excited states 4p "2P degree, 5s "2S, 3d "2D, 5p "2P degree, 4d "2D, and 6s "2S. Elastic and discrete excitation cross sections are obtained in a seven-state close-coupling (7CC) approximation. The 7CC elastic and excitation cross sections are compared and contrasted. Near threshold the elastic cross section dominates the resonance, 4s "2S#->#4p "2P degree, and the sum of the other remaining excitation cross sections. ...

International Nuclear Information System (INIS)

This work aims at improving the understanding of the dynamics of a Free Electron Laser (FEL) based on a storage ring. A new phenomenon of saturation by the electron bunch transverse dimensions is pointed out, during the FEL operation with a magnetic optics ''low emittance''. A part of this thesis work concerns the study of the longitudinal dynamics of the FEL depending on a parameter: the detuning between the pass frequency of the electrons and the back and return frequency of the laser pulse in the optical cavity. This study shows that the FEL presents a pulsed or a steady state behavior depending on the detuning. Besides, a spectro-temporal behavior of the FEL is pointed out showing the FEL pulse substructures and holes in the spectrum. Another part of this work concerns the response of the resonant FEL system, when a perturbation is applied on the gain. Under the effect of a modulation, the FEL can ...

International Nuclear Information System (INIS)

Recently a new method of controlling the pulse length of a short-pulse free-electron laser (FEL) has been developed. By modulating the synchronism between the optical and electron pulses in the FEL cavity, it was found that the output power and the micropulse length of the FEL beam oscillates at the modulation frequency. In this paper, we study theoretically the behavior of the micropulse length, both in the high loss (steady state) regime and the low loss (limit cycle) regime, when a modulated desynchronism is applied. In order to do this, we analyze the dynamics of a short-pulse FEL oscillator. The modulation frequency value plays an important role in the dynamics. We find that there is a resonantlike phenomenon between the externally applied desynchronism modulation and the limit cycle oscillation without modulation of a free-electron laser.

International Nuclear Information System (INIS)

The electronic structure and optical properties in tetragonal ceramics PbTiO_3, are studied by using full-potential linearized augmented plane wave method in density functional theory with the generalized gradient approximation by WIEN2K package. The theoretical calculated optical properties and energy loss spectrum yield a static refractive index of 2.59 and a plasmon energy of 22.7eV for the tetragonal phase. The effective electron number at low energy saturates near 22-23eV with the value of 50 for the effective electron number. The results show a indirect band gap of 2.2eV at the I' point in the Brillouin zone. The :calculated band structure and density of states of PbTiO_3 agree with previous experimental and theoretical results.

International Nuclear Information System (INIS)

Measurements of absolute total cross sections for electron-impact excitation of Ar"7"+(3s#->#3p) using a merged-beams electron-energy-loss technique show that near threshold the inelastically scattered electrons are ejected primarily in the backward direction. This unusual angular scattering has not been previously observed for atoms or ions, but may be typical for multiply charged ions. The total cross sections, measured over an energy range to 2.2 eV above threshold, agree with seven-state R-matrix close-coupling calculations. Both close-coupling and distorted-wave calculations also confirm the backscattering observed in these measurements.

International Nuclear Information System (INIS)

The effects of intradot electron-electron interaction on the photon-assisted Andreev tunneling of a superconductor/carbon-nanotube/superconductor system are studied by using nonequilibrium Green's function technique. The inverse supercurrent reflecting the #pi#-junction transition emerges in the spin-split energy-levels regime polarized by the Coulomb interaction. For the positive tunneling case, the supercurrent reaches its maximum when the spin-degenerate energy-levels are nearest to the Fermi surface. Conversely, for the negative tunneling case, the supercurrent reaches its maximum when two split energy-levels are symmetric with respect of the Fermi surface. The sign and the amplitude of the Andreev tunneling depend distinctly on the energy-level spacing tuned by photon-assisted tunneling. In order to fully understand the transport characteristics, the current-carrying density of states are investigated, which clearly shows the enhancement, ...

International Nuclear Information System (INIS)

Using the electron energy-loss method in a merged electron-ion beams geometry absolute, cascade-free excitation cross sections have been measured for the resonance "2S#->#"2P transition in Zn"+. Measurements were carried out at electron energies of below threshold (threshold at 6.011 eV) to 40 eV. Results are in very good agreement with close-coupling calculations and, away from threshold, lie below absolute line-emission cross sections which include effects of cascade into the "2P state from higher levels.

International Nuclear Information System (INIS)

Cerium L_3 XANES (x-ray-absorption near-edge-structure) spectra were analyzed to separate Ce moment contributions and mixed valence (MV) in complex magnetic silicides CePd_2_-_xMn_xSi_2 (0#<=#x#<=#2). The Ce valence mixing does not vary linearly with x, but increases rapidly for x#>=#1.5. The associated moment collapse correlates with pronounced deviations of the unit-cell volume from Vegard law and the onset of structural instability. Reorientation of [001] Mn 3d antiferromagnetic order for x<2 appears to rapidly suppress the weak Ce valence mixing coexisting with antiferromagnetic order in CeMn_2Si_2.

International Nuclear Information System (INIS)

A formalism for the dynamical treatment of the molecular orbitals of valence nucleons in nucleus-nucleus collisions is developed with the use of the coupled-reaction-channel (CRC) method. The Coriolis coupling effects as well as the finite mass effects of the nucleon are taken into account in this model, of rotating molecular orbitals, RMO. First, the validity of the concept is examined from the viewpoint of the multi-step processes in a standard CRC calculation for systems containing two identical [core] nuclei. The calculations show strong CRC effects particularly in the case where the mixing of different l-parity orbitals - called hybridization in atomic physics - occurs. Then, the RMO representation for active nucleons is applied to the same systems and compared to the CRC results. Its validity is investigated with respect to the radial motion (adiabaticity) and the rotation of the molecular axis (radial and rotational coupling). Characteristic molecular ...

Energy Technology Data Exchange (ETDEWEB)

The potentiodynamic polarization measurement of 254SMO stainless steel (UNS 31254) was conducted in 3.5% NaCl solutions with pH ranging from 0.1 to 5. The results indicated that this stainless steel offered excellent pitting corrosion resistance in corrosive environments. Further, it also exhibited various features on the polarization curves in different pH solutions. The electrochemical constant-potential passivation treatment performed at different pH followed by XPS analysis revealed that the primary constituents of the outermost layer of the passive films formed in the weak (pH 5) and strong (pH 0.8) acid solutions are iron oxides and Cr{sub 2}O{sub 3} and Cr(OH){sub 3}, respectively. Molybdenum oxides, primarily in the six-valence state, existed in the outermost layer of the passive film. Only very weak signals corresponding to that of nickel oxides were detected in the film formed in the weak acid (pH 5) solution. The ICP-MS analyses ...

International Nuclear Information System (INIS)

For very low collision energies electron capture from excited hydrogen by multicharged ions is characterized by enormous cross sections, the predicted maximum being comparable to the geometric size of the Rydberg atom. The ion-atom merged-beams technique is being used to study these collisions for the variety of charge states and the wide range of energies (0.1 to 1000 eV/amu) accessible to the apparatus. A neutral D beam containing a Rydberg atom population proportional to 1/n"3 is produced by collisional electron detachment of 8 keV D"- in N_2 gas. An applied electric field results in the range (n=24--11) depending on the strength of the field applied. This beam is then merged with O"3"+ or O"5"+ ion beams at low relative collision velocities where the resultant beam-beam signal of D"+ due to electron loss is dominated by electron capture. From the sharp decrease in the observed ...

Energy Technology Data Exchange (ETDEWEB)

We have observed a threshold in the electron photodetachment cross section of {sup 88}Sr{sup {minus}} ions at a photon energy {ital h}{nu}=1.820 eV and assign it to a {ital p}-wave transition from the 5{ital s}{sup 2}5{ital p}{sup 2}{ital P} ground state in Sr{sup {minus}} to the 5{ital s}5{ital p}{sup 3}{ital P} state in neutral Sr. The measurement was made with a new technique combining the tunable laser photodetachment threshold method with accelerator mass spectrometry. We determine for the first time the electron affinity of Sr to be 48{plus_minus}6 meV, much smaller than predicted in recent calculations. The {sup 2}{ital P}{sub 1/2}-{sup 2}{ital P}{sub 3/2} fine splitting of the Sr{sup {minus}} ground state is estimated to be 26{plus_minus}8 meV.

International Nuclear Information System (INIS)

Hybrid density functionals, which replace a fraction of density functional theory (DFT) exchange with exact Hartree-Fock (HF) exchange, have been used to study the structural, magnetic, and electronic properties of #delta#-Pu. The fraction of exact Hartree-Fock exchange used were 25%, 40%, and 55%. Compared to the pure PBE functional, the lattice constants expanded with respect to the experimental value when the PBE-HF hybrid functionals were applied. For pure PBE and hybrid functionals with HF exchanges amounts of 25% and 40%, the ground state structure was anti-ferromagnetic, while for 55% HF contribution the ground state was non-magnetic. The 5f electrons tend to exhibit slight delocalization of itinerancy for the pure PBE functional and well-defined localization for the hybrid functionals, with the degree of 5f electron localization increasing with the amount of HF exchange. ...

Science.gov (United States)

Neutron resonance interactions with /sup 100/Mo were studied at a time-of-flight facility. The transmission of two oxide samples (97.4% /sup 100/Mo) was measured at a 78.20 m flight path and the neutron capture cross section was measured at 40.12 m. Resonance analyses yielded parameters of 124 resonances. Capture ..gamma..-ray spectra from 11 resolved resonances were measured with a Ge(Li) detector at a 10.45 m flight path. In contrast to neighboring nuclei, partial radiation widths of strong p-wave resonances are not in agreement with valence model predictions.

Energy Technology Data Exchange (ETDEWEB)

A method for detecting electrons emitted as secondary particles by photon incidence to a specimen, as well as a method of using the photons emitted by electron incidence as detecting particles are explained. Pd-Si(100)2{times}1 system is adopted for a case study of using photo-electron spectroscopy where synchrotron emitted light in soft X-ray region is used as the incident light. Pd atoms are deposited little by little on clean Si surface to investigate the electron structure of the surface, and the interface electron structure after bonded formation of Pd(thin film)-Si(substrate) is estimated. Radiation soft X-ray spectroscopy is employed to observe the real state of the bonded interface of Pd(thin film)-Si(substrate) prepared by depositing Pd film in a short period of time. In the case of radiation soft X-ray spectroscopy with electron ...

CERN Document Server

Using an exactly soluble one-dimensional atomic model we explore the idea that the recently observed high-order nonlinearity in optical filaments is due to virtual transitions involving the continuum states. We show that the model's behavior is qualitatively comparable with the experimentally observed cross-over from self-focusing to de-focusing at high intensities, and only occurs at intensities which result in significant ionization. Based on these observations, we conjecture that this continuum electron nonlinear refraction exhibits strong memory effects, and most importantly, the change of its sign is effectively masked by the de-focusing due to free electrons.

International Nuclear Information System (INIS)

A theoretical study of structural and electronic properties of GeC, SnC and GeSn is presented using the full potential linearized augmented plane wave method. In this approach, the generalized gradient approximation was used for the exchange-correlation potential. Results are given for lattice constant, bulk modulus and its pressure derivative in both zinc-blende and rocksalt structures. Band structure, density of states and band gap pressure coefficients in zinc-blende structure are also given. The results are compared with previous calculations and with experimental measurements.

International Nuclear Information System (INIS)

The electronic structure of the clusters [V_3Si_4]"1"2"-, [Nb_3Sn_4]"1"2"-[Mo_3Ge_4]"1"5"- in crystalline V_3Si, Nb_3Sn, Mo_3Ge compounds is calculated by the Extended Hueckel method. The influence of different types of radiation induced defects on the density of states at the Fermi level (the anti-site defects, the displacement of atoms in linear chains, the vacancy-interstitial type defects) is considered. (author).

Energy Technology Data Exchange (ETDEWEB)

In this paper, we review some of the work our group has done in the past few years to obtain the electron self-energy of high temperature superconductors by analysis of angle-resolved photoemission data. We focus on three examples which have revealed: (1) a d-wave superconducting gap, (2) a collective mode in the superconducting state, and (3) pairing correlations in the pseudogap phase. In each case, although a novel result is obtained which captures the essence of the data, the conventional physics used leads to an incomplete picture. This indicates that new physics needs to be developed to obtain a proper understanding of these materials.

International Nuclear Information System (INIS)

The applicability of auxiliary functions Qqns and Gq-ns in combined Hartree-Fock-Roothaan theory suggested by one of the authors is demonstrated by calculation of electronic structure of some molecules. As an example of application, the calculations have been performed for the ground states of BH, Bh2, BH3, CH, CH2 and CH3 using minimal basis sets of Slater type orbitals. The results of computer calculations for the orbital and total energies, linear combination coefficients of symmetrized and un symmetrized molecular orbitals, and virial ratios are presented.

International Nuclear Information System (INIS)

A crossed-electron-ion-beam experiment was used to measure the total ionization cross section for Ar"8"+ in the energy range from 50 to 600 eV. The present results are roughly in agreement with the previous measurements of Defrance et al. [Nucl. Instrum. Methods Phys. Res. B 23, 256 (1987)] above 450 eV. However, the present measurements show a significant contribution below the threshold for direct ionization. The present measurements agree with the distorted-wave calculations of Pindzola et al. [Phys. Rev. A 41, 1375 (1990)] when 3% of the incident ion beam is assumed to be in metastable states and excitation autoionization from metastable states is included.

Energy Technology Data Exchange (ETDEWEB)

Charge transport in disordered organic semiconductors is generally described as thermally activated hopping in a gaussian distribution of localized states. The presence of charge traps is critical to the performance of organic electronic devices, since trapped charge carriers do no longer contribute to the current flow. The trap distribution in the polymer poly(3-hexylthiophene) (P3HT) is investigated by applying the fractional thermally stimulated current technique. Thereby, a low temperatur double-peak distribution has been revealed. One of the peaks is believed to belong to the tail of the intrinsic density of states, whereas the other trap is strongly affected by exposure to oxygen. We discuss the influence of oxygen exposure time on the trap distribution.

International Nuclear Information System (INIS)

The energy levels, wavelengths, oscillator strengths, Auger rates and level-to-level dielectronic recombination rate coefficients describing dielectronic recombination into excited levels of Ne-like titanium from F-like low-lying states are calculated. Our calculations are based on Dr. R.D. Cowan's semi-relativistic mass-velocity and Darwin corrections are included in the Hamiltonian, and the distorted-wave model is used for the calculation of free electron wavefunctions. In order to set the recombination rate coefficients on a level by level basis, in a manner compatible with detailed level population kinetics modelling of highly-stripped ions in plasma, the dielectronic recombination rate coefficients as a function of free electron temperatures are given in an analytical form, which is not only very convenient in practice, but also hopefully accurate compared with the exactly calculated numerical results. (orig.).

Energy Technology Data Exchange (ETDEWEB)

Spiral orbit tribometry friction tests performed on Ni-rich Ni55Ti45 titanium ball bearings indicate that this alloy is a promising candidate for future aerospace bearing applications. Microstructural characterization of the bearing specimens was performed using transmission electron microscopy and energy dispersive spectroscopy, with NiTi, Ni4Ti3, Ni3Ti, and Ni2Ti4Ox phases identified within the microstructure of the alloy. Density functional theory was applied to predict the electronic structure of the NixTiy phases, including the band structure and site projected density of states. Ultraviolet photoemission spectroscopy was used to verify the density of states results from the density functional theory calculations, with good agreement observed between experiment and theory.

Science.gov (United States)

The visible absorption spectra of 1,4-(dihydroxy)-9,10-anthraquinone and of Co(II), Ni(II), Cu(II) and Zn(II) chelates have been studied in different organic solvents. This system provides a model for the anthracycline antibiotics and their metal chelates. The band structure of the spectrum has been determined using the second and fourth derivatives of the spectrum. The visible absorption band of the parent molecule can be assigned to a single electronic state with a reduced dipole moment in the excited state; structure in this band is ascribed to two overlapping vibrational progressions. In contrast, the dianion (hydroxy protons removed) shows a single electronic state with an increased dipole moment in the excited state; structure in this band can be assigned to a single vibrational progression. All of the metal chelates show spectra which are similar in ...

International Nuclear Information System (INIS)

Within about 10 years, microelectronic devices will be made with more than a billion (10"9) electronic components per chip. To implement such a sophisticated technology it will be essential to have a fundamental understanding of the solid state interaction between the different materials in thin film semiconductor structures. This is the main purpose of this research program. Characterization and analysis is carried out mainly by Rutherford backscattering spectrometry and channelling using accelerated nuclear particles from the Van de Graaff accelerator, while radioactive isotopes provide information about interaction mechanisms. 6 figs., 1 ref.

Science.gov (United States)

Tb3+-activated Sr3AlO4F phosphors were synthesized by a high-temperature solid-state reaction method. The investigation of photoluminescence and cathodoluminescence indicates that these phosphors can be effectively excited by ultraviolet light and low-voltage electron beam. The phosphors exhibit a tunable-green emission. The luminescence behaviors are explained by the site occupancy of Tb3+ ions in the host crystal and the cross-relaxation of 5D3 to 5D4 state.

Energy Technology Data Exchange (ETDEWEB)

The differential cross section for excitation of the 1/sup +/ state at Esub(x)=3.486 MeV in /sup 88/Sr by inealstic electron scattering has been measured for values of the momentum transfer q between 0.22 and 2.57 fm/sup -1/. Both nuclear core polarization and ..delta..-hole polarization seem to be necessary to describe the observed reduction of the B(M1) value and data at low q and the behaviour of the cross section at intermediate values of q. 42 references.

International Nuclear Information System (INIS)

The differential cross section for excitation of the 1"+ state at Esub(x)=3.486 MeV in "8"8Sr by inealstic electron scattering has been measured for values of the momentum transfer q between 0.22 and 2.57 fm"-"1. Both nuclear core polarization and #DELTA#-hole polarization seem to be necessary to describe the observed reduction of the B(M1) value and data at low q and the behaviour of the cross section at intermediate values of q. (orig.).

International Nuclear Information System (INIS)

The frequency dependence of the tunneling spectrum #alpha#"2F (#omega#) is analyzed in terms of electron pairing induced by exchange of acoustic plasmons in addition to the usual phonon-exchange mechanism. Analytic expressions are obtained for the electron self-energy, the tunneling function #alpha#"2F, and the electron pairing coupling lambda which determines the superconducting properties. The resulting theory is applied to recent tunneling data of Nb_3Sn in order to examine the anomalous discrepancies with the phonon density of states found by neutron scattering experiments. The results demonstrate how the high-temperature (T/sub c/ approx. 20 "0K) superconducting properties of A-15 compounds are enhanced by acoustic-plasmon contributions, and thus they reconcile these high transition temperatures with the relatively small values of the phonon part of lambda estimated from several independent ...

International Nuclear Information System (INIS)

We obtain x-ray absorption near-edge structures (XANES) by solving the equation of motion for the two-particle Green's function for the electron-hole pair, the Bethe-Salpeter equation (BSE), within the all-electron full-potential linearized augmented plane wave method (FPLAPW). The excited states are calculated for the Li K-edge in the insulating solids LiF, Li_2O and Li_2S, and absorption spectra are compared with independent particle results using the random phase approximation (RPA), as well as supercell calculations using the core-hole approximation within density functional theory (DFT). The binding energies of strongly bound excitations are determined in the materials, and core-exciton wavefunctions are demonstrated for LiF.

Energy Technology Data Exchange (ETDEWEB)

In looking to the future and the development of new approaches or strategies for managing hazardous waste, it is important to understand and appreciate the factors that have contributed to current successful approaches. In the United States, several events in the last two decades have had a significant impact in advancing remediation of hazardous waste, including environmental legislation, legislative reforms on licensing federally funded research, and electronic transfer of information. Similar activities also have occurred on a global level. While each of these areas is significant, the electronic exchange of information has no national boundaries and has become an active part of major hazardous waste research and management programs. It is important to realize that any group or society that is developing a comprehensive program in hazardous waste management should be able to take advantage of this advanced approach in ...

Energy Technology Data Exchange (ETDEWEB)

Organic/metal interface properties are of high interest for the application of molecular (sub)monolayers to modify surface properties. They are applied for, e.g., molecular electronics, chemical sensing, or the tuning of injection barriers in organic electronic devices. We present a joint theoretical and experimental study of F{sub 4}TCNQ adsorbed on Cu(111). The electronic and structural properties were determined by ultraviolet photoelectron spectroscopy (UPS) and X-ray standing wave (XSW) measurements. To better understand the complex process of binding, we modelled the system using density-functional theory. We find forward-donation from the lone pairs of the molecule into metallic states and back-donation from the metal into the LUMO of the molecule. The data on Cu(111) are compared to F4TCNQ on Au(111) and Ag(111) as well as to investigations of pyrenetetraone on various coinage metals.

Energy Technology Data Exchange (ETDEWEB)

By ab-initio calculation we show that the (Ga,Fe)N ground state may be changed from anti-ferromagnetic to ferromagnetic by acceptor defect like Ga vacancies. The electronic structures are calculated by using the Korringa-Kohn-Rostoker (KKR) method combined with coherent potential approximation (CPA). We show that we can increase the magnetic moment of Fe in p-type GaN by oxygen co-doping. Mechanism of exchange interactions between magnetic ions in p-type (Ga,Fe)N is also studied. The effect of external magnetic field on the electronic structure of (Ga, Fe)N and p-type (Ga, Fe)N is investigated.

Energy Technology Data Exchange (ETDEWEB)

Particle simulation studies of collisionless driven reconnection in an open system are presented. Collisionless reconnection evolves in two steps in accordance with the formation of two current layers, i.e., an ion current layer in the early ion phase and an electron current layer in the late electron phase. After the electron current layer is formed inside the ion current layer, the system relaxes gradually to a steady state when convergent plasma flow is driven by an external electric field with a narrow input window. On the other hand, when the convergent plasma flow is driven from the wide input window, magnetic reconnection takes place in an intermittent manner, due to the frequent formation of magnetic islands in the vicinity of neutral sheet. (author)

Energy Technology Data Exchange (ETDEWEB)

One of the main challenges for a high energy {gamma}{gamma} collider is the high repetition rate required for the laser-electron-beam collisions to convert into high energy gamma beams. State-of-the-art, high power lasers have a much lower repetition rate than that of the electron pulses. It is therefore highly desirable that the same laser pulse can be reused. As an example, for NLC where beams collide at 120 Hz, within each collision cycle there are 90 electron bunches separated by 1.4 ns between successive bunches. We show, by invoking a recently invented laser optical box, that the laser pulses can be reused for the entire train of bunches within each collision cycle. ((orig.)).

Energy Technology Data Exchange (ETDEWEB)

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 approx7 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 approxkT suggest that molecular structural misplacements of the sizes that are comparable with thermal molecular modes rather than impurity deep traps play a ...

International Nuclear Information System (INIS)

X-ray magnetic diffraction (XMD) technique was applied to an orbital ordering compound of ferromagnetic YTiO_3 for the first time. The orbital-magnetic form factor #mu# _L(k) and the spin-magnetic form factor #mu# _S(k) were independently measured by utilizing the LS separation ability of the XMD. The #mu# _L(k) was measured for ten reciprocal-lattice points. No significant values of the #mu# _L(k) were observed for most of the reciprocal-lattice points within the estimated statistical errors, which suggested quenching of the orbital moment. The #mu# _S(k) was measured for 22 reciprocal-lattice points. Fourier synthesis of the #mu# _S(k) gave the spin density distribution m _S(r) in the real space. The obtained m _S(r) map shows the characteristic feature of the electron distribution of 3d electron in the t_2_g state of a Ti atom coordinated by O"2"- ions, in which the electrons are distributed away ...

Energy Technology Data Exchange (ETDEWEB)

The universal depression of the superconducting transition temperature T/sub c/ in disordered A-15 compounds is examined. It is found that their anomalous behavior can be explained by a simple model for the density of states, which is enhanced by disorder in some cases. The dramatic drop in T/sub c/ in constant density-of-states A-15 compounds like Nb/sub 3/Ge or Nb/sub 3/Al at a critical value of the resistivity can be attributed to overdamping of acoustic plasmons, which decreases the electron pairing interaction despite relatively small changes in the density of states. Agreement for T/sub c/ and susceptibility chi with previous calculations is found of the position of the Fermi energy is near a peak. Possible experiments are proposed to check the above models.

International Nuclear Information System (INIS)

Time-differential magnetic moment measurements on the first-excited Isup(#pi#)=2"+ states in "2"0Ne and "2"4Mg with mean lives of 1.0 and 2.1 ps, respectively are described. The lifetime of the latter state was determined simultaneously. A special detection geometry was designed to improve the experimental #gamma#-ray anisotropy measured with finite-size detectors. For "2"0Ne also a time-integral measurement with charge-state separation was performed. The necessary electronics circuitry built to perform these complicated measurements and the plunger assembly with laser interferometer are also described. A magnetic moment measurement of "2"2Ne(2_1"+) with tau=5.0 ps and transient field measurements at low and high recoil velocities are reported. A discussion of possible extensions of the techniques are given. (Auth.).

Energy Technology Data Exchange (ETDEWEB)

The electronic structure of the C15, or cubic-Laves-phase material, UAl/sub 2/ has been calculated using the linearized relativistic augmented-plane-wave method. The anomalous behavior of the electrical resistivity, specific heat, and magnetic susceptibility can be explained by the fine structure of the density of states near the Fermi energy alone, without the necessity of the introduction of drastic spin fluctuations or many-body effects.

CERN Document Server

We provide an analytic study of the dynamics of semiconductor lasers with injection (pump) of spin-polarized electrons, previously considered in the steady-state regime. Using complementary approaches of quasi-static and small signal analyses, we elucidate how the spin modulation in semiconductor lasers can improve performance, as compared to the conventional (spin-unpolarized) counterparts. We reveal that the spin-polarized injection can lead to an enhanced bandwidth and desirable switching properties of spin-lasers.

Energy Technology Data Exchange (ETDEWEB)

Intrinsic crossluminescence (CRL) of CsBr, CsCl, and of BaF{sub 2} was investigated with electron-beam and synchrotron radiation excitation. From the CRL spectra, the excitation spectra and the reflectivity, energy level schemes were deduced. Extrinsic CRL was observed changing either the initial (CsCl:Br{sup -}) or the final (RbCl:Cs{sup +}; KCl:Cs{sup +}) state of CRL by doping. (author).

Energy Technology Data Exchange (ETDEWEB)

In scattering of channeled particles by point defects and in emission of gamma rays in the spontaneous-radiation spectral region conditions are attained where the momentum transferred to the defect is taken up by the crystal as a whole. This leads to coherent and interference effects in the radiation from the crystal defects. When the longitudinal momentum transferred is zero, an induced radiation effect appears in the transitions between the states of transverse motion.

International Nuclear Information System (INIS)

The research of the CELLO collaboration is reviewed. After a description of the CELLO detector tests of QCD and hadronic final states by determination of the strong coupling constant and studies of inclusive production of electrons and muons in multihadronic events in e"+e"- annihilation are described. Then studies of deep inelastic e#gamma# scattering with lepton pair production and the study of the structure function of the photon are briefly described. Finally studies on QED processes are described together with tau decays. (HSI).

International Nuclear Information System (INIS)

Solid state effects are taken into account in an internal conversion coefficients computation by using Wigner-Seitz boundary conditions. Both the bound and free electron wave functions are calculated from an atomic Dirac-Hartree-Fock-Slater self consistent potential. These internal conversion coefficients are compared with those obtained from the usual free atom boundary conditions. (orig.).

International Nuclear Information System (INIS)

The electronic structure of octahedral metal atom clusters Me_6 of 3d, 4d, and 5d transition metal atoms (V, Cr; Nb, Mo; Ta, W) has been calculated applying two different quantum-chemical approximation methods (Extended Hueckel (EH) method; SW-Xsub(alpha) method). Equilibrium structures, energy level schemes, Fermi energies and band widths as well as densities of states of clusters are discussed in detail.

Energy Technology Data Exchange (ETDEWEB)

The authors present design methodology and initial experimental results for a high power microwave switch. The switch is designed for application to the pulse compression system associated with the Next Linear Collider Test Accelerator (NLCTA). The switch is based on the excitation of a plasma layer within a silicon wafer by either a laser or an electron beam. They investigate problems associated with high power operation of such a switch. They explore solutions to the problems of thermal runaway, avalanche breakdown, photo-emission, and secondary emission.

Energy Technology Data Exchange (ETDEWEB)

The knowledge shown in this work of the relationships between the oxidation stage of chromium, molybdenum and tungsten and their catalytic activity in some hydrocarbon reactions was achieved by the combination of separate investigations of reduction properties and the catalytic activity of the catalysts concerned. To characterize the electronic state of the reduced surfaces, X-ray photo-electronic spectroscopy was mainly used, supplemented by electron spin resonance. The catalyst activity was measured in conventional apparatus (flow, pulse and gradient-free reactors). (orig.) [Deutsch] Die in dieser Arbeit dargestellten Erkenntnisse ueber die Zusammenhaenge zwischen der Oxidationsstufe von Chrom, Molybdaen und Wolfram und ihrer katalytischen Aktivitaet in einigen Kohlenwasserstoffreaktionen wurden durch die Kombination getrennter Untersuchungen ueber Reduktionseigenschaften und katalytische Aktivitaet ...

Energy Technology Data Exchange (ETDEWEB)

Electron interference in the presence of nonclassical microwaves with frequency {omega}{sub 1} and classical RF radiation with frequency {omega}{sub 2}, is studied. The relative phase factor between the two electron beams is a quantum-mechanical operator, whose expectation value with regard to the density matrix describing the nonclassical microwaves, determines the interference. It is shown that the visibility of the time-averaged intensity is a constant for all irrational values of {omega}{sub 1}/{omega}{sub 2}, and shows peaks (fractional Shapiro steps) at all rational values. These peaks can provide direct experimental evidence of the highly nonlinear processes of frequency conversion from {ital N} photons with frequency {omega}{sub 1}, to {ital M} photons with frequency {omega}{sub 2}. Results for various types of nonclassical microwaves (e.g., coherent states, squeezed states, number eigenstates, ...

International Nuclear Information System (INIS)

The relevance of Quantum Electrodynamics (Qed) in contemporary atomic structure theory is reviewed. Recent experimental advances allow both the production of heavy ions of high charge as well as the measurement of atomic properties with a precision never achieved before. The description of heavy atoms with few electrons via the successive incorporation of one, two, etcetera photons in a rigorous manner and within the bound state Furry representation of Qed is technically feasible. For many-electron atoms the many-body (correlation) effects are very important and it is practically impossible to evaluate all the relevant Feynman diagrams to the required accuracy. Thus, it is necessary to develop a theoretical scheme in which the radiative and nonradiative effects are taken into account in an effective way making emphasis in electronic correlation. Preserving gauge invariance, and avoiding both continuum ...

International Nuclear Information System (INIS)

Local-density-functional calculations of the energy bands, equilibrium lattice constant, bulk modulus, and cohesive energy have been performed using a newly developed self-consistent full-potential linearized augmented-plane-wave (LAPW) program. Scalar-relativistic effects are included for the band states, and the core-level states are treated fully relativistically in a central-field approximation. Excellent agreement is obtained with the experimental lattice constant and bulk modulus. Generally good agreement is obtained with the scalar-relativistic pseudopotential results of Bylander and Kleinman. In this context, the impact of various approximations used in including the core states is assessed, and these findings are related to the frozen-core and pseudopotential approximations, especially with regard to the treatment of the somewhat overlapping 5p semicore states and their effect on ...

International Nuclear Information System (INIS)

Data by Wiesmann et al. on the temperature coefficient of the upper critical field, dH/sub c/2(T)/dT, and the normal-state resistivity rho_0 near the superconducting transition temperature T/sub c/ are analyzed to estimate the bare density of states N (E/sub F/) as a function of structural disorder and T/sub c/ in various #alpha#-particle irradiated samples of A-15 Nb_3Ge and Nb_3Sn. By taking into account the change in the electron-phonon coupling strength with T/sub c/ and the effect of mass enhancement arising from the electron-phonon interaction, the results of the new analysis indicate that (i) the drop in N (E/sub F/) for Nb_3Ge is relatively small as T/sub c/ changes from approx. 21 to approx. 4 K, in agreement with a recent low-temperature specific-heat measurement; (ii) the value of N (E/sub F/) in Nb_3Sn decreases by a factor of approx. 4 as T/sub c/ varies from approx. 18 to approx. 3 K. The ...

Energy Technology Data Exchange (ETDEWEB)

In the framework of the search for a ceramic material usable in the radioactive waste storage, uranium and thorium phosphates have been investigated. Their experimental synthesis conditions have been entirely reviewed, they lead to the preparation of four new compounds: U(UO{sub 2})(PO{sub 4}){sub 2}, U{sub 2}O(PO{sub 4}){sub 2}, UCIPO{sub 4}, 4H{sub 2}O, and Th{sub 4}(PO{sub 4}){sub 4}P{sub 2}O{sub 7}. Experimental evidenced are advanced for non existent compounds such as: U{sub 3}(PO{sub 4}){sub 4}, U{sub 2}O{sub 3}P{sub 2}O{sub 7} and Th{sub 3} (PO{sub 4}){sub 4}. Characterization by several techniques (X-rays and neutron powder diffractions, UV-Visible and Infra-red spectroscopies, XPS,...) were performed. The ab initio structure determination of U(UO{sub 2})(PO{sub 4}){sub 2} has been achieved by X-rays and refined by neutron diffractions. Through its physico-chemical analysis, we found that this compound was a new mixed valence uranium phosphate in which ...

Energy Technology Data Exchange (ETDEWEB)

This thesis consists of five chapters, each of which is a self-contained unit. The first chapter overviews methods for electronic-structure calculations. Chapter 2 introduces a new method to generate a rapidly converging configuration expansion. The approach iteratively combines (1) a least-squares fitting of a configuration expansion to a many-body wave function with (2) a transfer-matrix method for projecting out the ground state. Results are shown to be equivalent to multiconfiguration Hartree-Fock. Results from test calculations are given for a simple finite difference model of the helium atom. In Chapter 3 the use of the finite-element method in electronic structure calculations is discussed. Chapters 4 and 5 discuss developments in Monte Carlo methods based on Hubbard-Stratonovich transformations. Chapter 4 introduces a canonical ensemble formulation of the method, which is more appropriate than the usual grand ...

International Nuclear Information System (INIS)

We present first-time measurements of the Fermi surface and low-energy electronic structure of intermetallic compounds Gd_2PdSi_3 and Tb_2PdSi_3 by means of angle-resolved photoelectron spectroscopy (ARPES). We show that the Fermi surface in both compounds consists of an electron barrel at the #GAMMA# point surrounded by spindle-shaped electron pockets originating from the same band, with the band bottom of both features lying at 0.5 eV below the Fermi level. From the experimentally measured band structure, we estimate the momentum-dependent RKKY coupling strength and demonstrate that it is peaked at the 1/2#GAMMA# K wave vector. Comparison with neutron diffraction data from the same crystals shows perfect agreement of this vector with the propagation vector of the low-temperature in-plane magnetic order, thereby demonstrating the decisive role of the Fermi surface geometry in explaining the complex magnetically ordered ...

Energy Technology Data Exchange (ETDEWEB)

A future e{sup -}-e{sup +} (electron-positron) linear collider can be configured with perhaps minimal modification to serve as an {gamma}-{gamma} (gamma-gamma) or a e{sup -}-{gamma} collider. This is accomplished by Compton-backscattering low energy photons (from a laser source) off of the high-energy electron beams prior to the crossing of the electron beams. However, to be competitive with the e{sup -}-e{sup +} configuration, the luminosity cannot be compromised in the process. This requires that the laser source deliver a sufficient number of photons per pulse with a pulse format and rate matching that of the electron beams. As it turns out, this requires an average optical power of 5-15 kW from the laser which is beyond the current state of the art. In this paper, we address how to generate the required pulse format and how the high average power requirement can be met with ...

Energy Technology Data Exchange (ETDEWEB)

Environmental regulations can have a significant impact on product use, disposal, and recycling. This report summarizes the basic aspects of current federal, state and international regulations which apply to end-of-life photovoltaic (PV) modules and PV manufacturing scrap destined for disposal or recycling. It also discusses proposed regulations for electronics that may set the ground of what is to be expected in this area in the near future. In the US, several states have started programs to support the recycling of electronic equipment, and materials destined for recycling often are excepted from solid waste regulations during the collection, transfer, storage and processing stages. California regulations are described separately because they are different from those of most other states. International agreements on the movement of waste between different countries may pose ...

International Nuclear Information System (INIS)

Neutron resonance interactions with "1"0"0Mo were studied at a time-of-flight facility. The transmission of two oxide samples (97.4% "1"0"0Mo) was measured at a 78.20 m flight path and the neutron capture cross section was measured at 40.12 m. Resonance analyses yielded parameters of 124 resonances. Capture #gamma#-ray spectra from 11 resolved resonances were measured with a Ge(Li) detector at a 10.45 m flight path. In contrast to neighboring nuclei, partial radiation widths of strong p-wave resonances are not in agreement with valence model predictions.

Energy Technology Data Exchange (ETDEWEB)

The potential use of uranium in the field of catalysis is presented in the first part of this paper. Numerous applications of uranium binary oxides, as well as mixed oxides, are reviewed with a special emphasis on the role of U-Sb-O catalysts in selective oxidation (and ammoxidation) processes. Attempts are made to correlate the electronic structure of uranium, and especially the role that 5f electrons play in bonding, with its promising catalytic properties. In the second part, new data are given for uranium-bismuth mixed oxides in the catalytic oxidation of CO by O/sub 2/. Kinetic tests performed in a flow microreactor allow a mechanism to be proposed that involves the direct participation of lattice oxygen of the catalyst in the chemical process (redox mechanism). The high activity can be related to the ability of uranium to change reversibly its oxidation state.

International Nuclear Information System (INIS)

Photocurrent and capacitance measurements of semiconductor passive films formed on metals and alloys can be used to study the electronic properties and reveal indirect information about structure and composition. The current work used these techniques to investigate the electronic properties of the passive films formed on three austenitic stainless steels, types 304L, 316L and 254SMO, in borate. Evidence was found for the existence of a large number of localised mid bandgap states, consistent with amorphous oxides. However, the flat-band potentials of the austenitic stainless steel passive films were found to be independent of both composition and measuring frequency. The most credible explanation for the bandgap values determined from photocurrent measurements is that the passive films are formed as dual layers, iron oxide outer layer and chromium oxide inner layer. This model does not need to evoke the potential dependent ...

International Nuclear Information System (INIS)

Measurements are made on the principal magnetic susceptibilities and anisotropies of praseodymium selenate octahydrate single crystals in the temperature range 90 to 300 K. Although the effective magnetic moment is close to the free ion value, the anisotropy is quite high at room temperature. A least sequares fit of the Curie-Weiss law to the observed average susceptibility yields -36.5 K as the paramagnetic Curie temperature. An analysis of the results with a crystal field (CF) of D_4 symmetry, explains the observed results quite well. The CF and the spin-orbit interaction matrix is block diagonalized in the complete 33 dimensional basis of the "3H term in order to obtain the Stark energies and their eigenstates. Intermediate coupling effects are also considered. The ground state being a singlet, the g-factors are absent. Some predictions on the electronic heat capacity and the electronic quadrupole splitting are made in ...

Science.gov (United States)

Useful bipolar transistor action over the temperature range from -195 to 550 /sup 0/C has been demonstrated for heterojunction bipolar transistors in the GaP/AlGaP chemical system. This represents the highest temperature at which useful bipolar solid-state transistor action has ever been demonstrated in any material. Improvements in the materials technology and in the understanding of device characteristics at high temperatures were essential to the successful fabrication of these devices. These results demonstrate that the GaP/AlGaP heterojunction system is an excellent technology for active electronic components operated at high temperatures.

International Nuclear Information System (INIS)

Isotropic Compton profiles of TaC and TaN have been measured for the first time, at an intermediate resolution, using 662 keV #gamma#-radiation. Energy bands, density of states and Fermi surface topology of TaC and TaN have been computed using linear combination of atomic orbitals with density functional theory and full potential linearised augmented plane wave method. Both band structure calculations predict the metallic character of TaC and TaN. The electron momentum densities calculated using various approaches of density functional theory are compared with the present measurements. On the basis of Mulliken's population, it is also seen that TaC has more covalent bonding than TaN. The optical properties computed using full potential linearised augmented plane wave method are explained in terms of intraband transitions.

International Nuclear Information System (INIS)

The intensity of superstructure reflections and associated diffuse scattering from In_0_._5Ga_0_._5P and In_0_._5Al_0_._5P epitaxic layers grown on (001) GaAs substrates was mapped in reciprocal space. The Warren-Cowley short-range-order parameters were obtained through the usual process for evaluating Fourier coefficients. Varying values for the correlation length in different directions indicate how group III atoms stack up in ordered states. The resultant structure with long-range order confirms the hypothesis made on the basis of electron diffraction and high-resolution transmission electron microscopy studies. (orig.).