WorldWideScience

Sample records for singlet electronic transitions

  1. The electroweak phase transition in models with gauge singlets

    International Nuclear Information System (INIS)

    Ahriche, A.

    2007-01-01

    A strong first order phase transition is needed for generating the baryon asymmetry; and also to save it during the electroweak phase transition (EWPT). However this condition is not fulfilled within the Standard Model (SM), but in its extensions. It is widely believed that the existence of singlet scalars in some Standard Model extensions can easily make the EWPT strongly first order. In this work, we will examine the strength of the EWPT in the simplest extension of the SM with a real gauge singlet using the sphaleron energy at the critical temperature. We find that the phase transition is stronger by adding a singlet; and also that the criterion for a strong phase transition Ω(T c )/T c >or similar 1, where Ω = (v 2 + (x - x 0 ) 2 ) ( 1)/(2) and x(x 0 ) is the singlet vacuum expectation value in the broken (symmetric) phase, is not valid for models containing singlets, even though often used in the literature. The usual condition v c /T c >or similar 1 is more meaningful, and it is satisfied for the major part of the parameter space for physically allowed Higgs masses. Then it is convenient to study the EWPT in models with singlets that couple only to the Higgs doublets, by replacing the singlets by their vevs. (orig.)

  2. The electroweak phase transition in models with gauge singlets

    Energy Technology Data Exchange (ETDEWEB)

    Ahriche, A.

    2007-04-18

    A strong first order phase transition is needed for generating the baryon asymmetry; and also to save it during the electroweak phase transition (EWPT). However this condition is not fulfilled within the Standard Model (SM), but in its extensions. It is widely believed that the existence of singlet scalars in some Standard Model extensions can easily make the EWPT strongly first order. In this work, we will examine the strength of the EWPT in the simplest extension of the SM with a real gauge singlet using the sphaleron energy at the critical temperature. We find that the phase transition is stronger by adding a singlet; and also that the criterion for a strong phase transition {omega}(T{sub c})/T{sub c} >or similar 1, where {omega} = (v{sup 2} + (x - x{sub 0}){sup 2}){sup (}1)/(2) and x(x{sub 0}) is the singlet vacuum expectation value in the broken (symmetric) phase, is not valid for models containing singlets, even though often used in the literature. The usual condition v{sub c}/T{sub c} >or similar 1 is more meaningful, and it is satisfied for the major part of the parameter space for physically allowed Higgs masses. Then it is convenient to study the EWPT in models with singlets that couple only to the Higgs doublets, by replacing the singlets by their vevs. (orig.)

  3. Singlet Higgs phenomenology and the electroweak phase transition

    International Nuclear Information System (INIS)

    Profumo, Stefano; Ramsey-Musolf, Michael J.; Shaughnessy, Gabe

    2007-01-01

    We study the phenomenology of gauge singlet extensions of the Standard Model scalar sector and their implications for the electroweak phase transition. We determine the conditions on the scalar potential parameters that lead to a strong first order phase transition as needed to produce the observed baryon asymmetry of the universe. We analyze the constraints on the potential parameters derived from Higgs boson searches at LEP and electroweak precision observables. For models that satisfy these constraints and that produce a strong first order phase transition, we discuss the prospective signatures in future Higgs studies at the Large Hadron Collider and a Linear Collider. We argue that such studies will provide powerful probes of phase transition dynamics in models with an extended scalar sector

  4. Magnetism of singlet - singlet ions interacting with an electron gas: application to PrAl2

    International Nuclear Information System (INIS)

    Palermo, L.

    1986-01-01

    Various magnetic quantities are investigated for a system consisting of singlet-singlet ions interacting with an electron gas. In obtaining the magnetic state equations, the molecular field approximation is used. At T=0, an onset magnetic order condition in function of crystal field and exchange parameters and eletronic density of states at Fermi level is derived. A parametric study of the model is performed numerically. Main results are shown on diagrams. From the experimental data existent in the literature for magnetisation, susceptibility and magnetic specific heat of the PrAl 2 , a fitting with the model predictions is obtained using the following parameters: exchange interaction: 611meV; crystal field parameters: 2,5 meV; band with: 10 eV (of a rectangular density of states with 0,8 el/atom). (author) [pt

  5. Statistical equilibrium in cometary C2. IV. A 10 level model including singlet-triplet transitions

    International Nuclear Information System (INIS)

    Krishna Swamy, K.S.; O'dell, C.R.; Rice Univ., Houston, TX)

    1987-01-01

    Resonance fluorescence theory was used to calculate the population distribution in the energy states of the C2 molecule in comets. Ten electronic states, each with 14 vibrational states, were used in the calculations. These new calculations differ from earlier work in terms of additional electronic levels and the role of singlet-triplet transitions between the b and X levels. Since transition moments are not known, calculations are made of observable flux ratios for an array of possible values. Comparison with existing observations indicates that the a-X transition is very important, and there is marginal indication that the b-X transition is present. Swan band sequence flux ratios at large heliocentric distance are needed, as are accurate Mulliken/Swan and Phillips/Ballik-Ramsay (1963) observations. 29 references

  6. Singlet oxygen in the low-temperature plasma of an electron-beam-sustained discharge

    International Nuclear Information System (INIS)

    Vagin, N. P.; Ionin, A. A.; Klimachev, Yu. M.; Kotkov, A. A.; Kochetov, I. V.; Napartovich, A. P.; Podmar'kov, Yu. P.; Rulev, O. A.; Seleznev, L. V.; Sinitsyn, D. V.; Frolov, M. P.; Yuryshev, N. N.

    2006-01-01

    Results are presented from experimental and theoretical studies of the production of singlet delta oxygen in a pulsed electron-beam-sustained discharge ignited in a large (∼18-1) volume at a total gas mixture pressure of up to 210 Torr. The measured yield of singlet oxygen reaches 10.5%. It is found that varying the reduced electric field from ∼2 to ∼11 kV/(cm atm) slightly affects singlet oxygen production. It is shown experimentally that an increase in the gas mixture pressure or the specific input energy reduces the duration of singlet oxygen luminescence. The calculated time evolution of the singlet oxygen concentration is compared with experimental results

  7. A rigorous nonorthogonal configuration interaction approach for the calculation of electronic couplings between diabatic states applied to singlet fission

    NARCIS (Netherlands)

    Wibowo, Meilani; Broer, Ria; Havenith, Remco W. A.

    2017-01-01

    For the design of efficient singlet fission chromophores, knowledge of the factors that govern the singlet fission rate is important. This rate is approximately proportional to the electronic coupling between the lowest (diabatic) spin singlet state that is populated following photoexcitation state

  8. Dynamics of Singlet Fission and Electron Injection in Self-Assembled Acene Monolayers on Titanium Dioxide

    Energy Technology Data Exchange (ETDEWEB)

    Johnson, Justin C [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Pace, Natalie A [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Arias, Dylan H [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Christensen, Steven T [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Granger, Devin B. [University of Kentucky; Anthony, John E. [University of Kentucky

    2018-02-26

    We employ a combination of linear spectroscopy, electrochemistry, and transient absorption spectroscopy to characterize the interplay between electron transfer and singlet fission dynamics in polyacene-based dyes attached to nanostructured TiO2. For triisopropyl silylethynyl (TIPS)-pentacene, we find that the singlet fission time constant increases to 6.5 ps on a nanostructured TiO2 surface relative to a thin film time constant of 150 fs, and that triplets do not dissociate after they are formed. In contrast, TIPS-tetracene singlets quickly dissociate in 2 ps at the molecule/TiO2 interface, and this dissociation outcompetes the relatively slow singlet fission process. The addition of an alumina layer slows down electron injection, allowing the formation of triplets from singlet fission in 40 ps. However, the triplets do not inject electrons, which is likely due to a lack of sufficient driving force for triplet dissociation. These results point to the critical balance required between efficient singlet fission and appropriate energetics for interfacial charge transfer.

  9. Explicit role of dynamical and nondynamical electron correlation on singlet-triplet splitting in carbenes

    International Nuclear Information System (INIS)

    Seal, Prasenjit; Chakrabarti, Swapan

    2007-01-01

    Density functional theoretical studies have been performed on carbene systems to determine the singlet-triplet splitting and also to explore the role of electron correlation. Using an approximate method of separation of dynamical and nondynamical correlation, it is found that dynamical and nondynamical electron correlation stabilizes the singlet state relative to the triplet for halo carbenes in both BLYP and B3LYP methods. Calculations performed on higher homologues of methylene suggest that beyond CH(CH 3 ), both the electron correlations have leveling effect in stabilizing the singlet state relative to the triplet. It has also been observed while dynamical electron correlation fails to provide any substantial degree of stabilization to the singlet states of higher homologues of methylene in B3LYP method, an opposite trend is observed for nondynamical counterpart. Among the larger systems studied (9-triptycyl)(α-naphthyl)-carbene has the highest stability of the triplet state whereas bis-imidazol-2-ylidenes has the most stable singlet state. Interestingly, the values of the dynamical electron correlation for each state of each system studied are different for the two methods used. The reason behind this apparent discrepancy lies in the fact that the coefficients of the LYP part in B3LYP and BLYP functionals are different

  10. Quantum Monte Carlo study of the singlet-triplet transition in ethylene

    International Nuclear Information System (INIS)

    El Akramine, Ouafae; Kollias, Alexander C.; Lester, William A. Jr.

    2003-01-01

    A theoretical study is reported of the transition between the ground state ( 1 A g ) and the lowest triplet state (1 3 B 1u ) of ethylene based on the diffusion Monte Carlo (DMC) variant of the quantum Monte Carlo method. Using DMC trial functions constructed from Hartree-Fock, complete active space self-consistent field and multi-configuration self-consistent field wave functions, we have computed the atomization energy and the heat of formation of both states, and adiabatic and vertical energy differences between these states using both all-electron and effective core potential DMC. The ground state atomization energy and heat of formation are found to agree with experiment to within the error bounds of the computation and experiment. Predictions by DMC of the triplet state atomization energy and heat of formation are presented. The adiabatic singlet-triplet energy difference is found to differ by 5 kcal/mol from the value obtained in a recent photodissociation experiment

  11. Cross sections for the vibrational excitation of the H2 X 1Σ+g(v) levels generated by electron collisional excitation of the higher singlet states

    International Nuclear Information System (INIS)

    Hiskes, J.R.

    1991-01-01

    The excitation cross sections, σ(v,v double-prime), for an H 2 molecule initially in any one of the 15 vibrational levels, v belonging to the ground electronic state and excited to a final vibrational level, v double-prime are evaluated for direct excitations via all members of the excited electronic singlet spectrum. Account is taken of predissociation, autoionization, and radiative decay of the excited electronic spectrum that leads to a final population distribution for the ground electronic state, X 1 Σ + g (v double-prime). For v=0, account is taken explicitly of transitions via the B, C, B', and D electronic states in evaluating the cross sections. The additional contribution of excitations via all Rydberg states lying above the D state enhances these cross sections by approximately 10%. For v>0, cross sections are evaluated taking explicit account of transitions through the B and C states; higher singlet excitations enhance these values by 25%. The choice of the reference total cross sections remains a subjective one, causing the values calculated here to have a possible uncertainty of +20% -30% . For excitations occurring within a hydrogen discharge, collisional excitation-ionization events among the intermediate singlet states will effectively quench the v, v double-prime excitation process for discharge densities in excess of the range 10 15 --10 16 electrons/cm -3

  12. Transition to electronic publishing

    Science.gov (United States)

    Bowning, Sam

    Previous communications have described some of the many changes that will occur in the next few months as AGU makes the transition to fully electronic publishing. With the advent of the new AGU electronic publishing system, manuscripts will be submitted, edited, reviewed, and published in electronic formats. This piece discusses how the electronic journals will differ from the print journals. Electronic publishing will require some adjustments to the ways we currently think about journals from our perspective of standard print versions. Visiting the Web site of AGU's Geochemistry, Geophysics, Geosystems (G-Cubed) is a great way to get familiar with the look and feel of electronic publishing. However, protocols, especially for citations of articles, are still evolving. Some of the biggest changes for users of AGU publications may be the lack of page numbers, the use of a unique identifier (DOI),and changes in citation style.

  13. Scope and limitations of the TEMPO/EPR method for singlet oxygen detection: the misleading role of electron transfer.

    Science.gov (United States)

    Nardi, Giacomo; Manet, Ilse; Monti, Sandra; Miranda, Miguel A; Lhiaubet-Vallet, Virginie

    2014-12-01

    For many biological and biomedical studies, it is essential to detect the production of (1)O2 and quantify its production yield. Among the available methods, detection of the characteristic 1270-nm phosphorescence of singlet oxygen by time-resolved near-infrared (TRNIR) emission constitutes the most direct and unambiguous approach. An alternative indirect method is electron paramagnetic resonance (EPR) in combination with a singlet oxygen probe. This is based on the detection of the TEMPO free radical formed after oxidation of TEMP (2,2,6,6-tetramethylpiperidine) by singlet oxygen. Although the TEMPO/EPR method has been widely employed, it can produce misleading data. This is demonstrated by the present study, in which the quantum yields of singlet oxygen formation obtained by TRNIR emission and by the TEMPO/EPR method are compared for a set of well-known photosensitizers. The results reveal that the TEMPO/EPR method leads to significant overestimation of singlet oxygen yield when the singlet or triplet excited state of the photosensitizer is efficiently quenched by TEMP, acting as electron donor. In such case, generation of the TEMP(+) radical cation, followed by deprotonation and reaction with molecular oxygen, gives rise to an EPR-detectable TEMPO signal that is not associated with singlet oxygen production. This knowledge is essential for an appropriate and error-free application of the TEMPO/EPR method in chemical, biological, and medical studies. Copyright © 2014 Elsevier Inc. All rights reserved.

  14. Electronic phase transitions

    CERN Document Server

    Kopaev, YuV

    1992-01-01

    Electronic Phase Transitions deals with topics, which are presently at the forefront of scientific research in modern solid-state theory. Anderson localization, which has fundamental implications in many areas of solid-state physics as well as spin glasses, with its influence on quite different research activities such as neural networks, are two examples that are reviewed in this book. The ab initio statistical mechanics of structural phase transitions is another prime example, where the interplay and connection of two unrelated disciplines of solid-state theory - first principle ele

  15. Exact exchange-correlation potentials of singlet two-electron systems

    Science.gov (United States)

    Ryabinkin, Ilya G.; Ospadov, Egor; Staroverov, Viktor N.

    2017-10-01

    We suggest a non-iterative analytic method for constructing the exchange-correlation potential, v XC ( r ) , of any singlet ground-state two-electron system. The method is based on a convenient formula for v XC ( r ) in terms of quantities determined only by the system's electronic wave function, exact or approximate, and is essentially different from the Kohn-Sham inversion technique. When applied to Gaussian-basis-set wave functions, the method yields finite-basis-set approximations to the corresponding basis-set-limit v XC ( r ) , whereas the Kohn-Sham inversion produces physically inappropriate (oscillatory and divergent) potentials. The effectiveness of the procedure is demonstrated by computing accurate exchange-correlation potentials of several two-electron systems (helium isoelectronic series, H2, H3 + ) using common ab initio methods and Gaussian basis sets.

  16. Gravitational waves from the first order electroweak phase transition in the Z3 symmetric singlet scalar model*

    Directory of Open Access Journals (Sweden)

    Matsui Toshinori

    2018-01-01

    Full Text Available Among various scenarios of baryon asymmetry of the Universe, electroweak baryogenesis is directly connected with physics of the Higgs sector. We discuss spectra of gravitational waves which are originated by the strongly first order phase transition at the electroweak symmetry breaking, which is required for a successful scenario of electroweak baryogenesis. In the Z3 symmetric singlet scalar model, the significant gravitational waves are caused by the multi-step phase transition. We show that the model can be tested by measuring the characteristic spectra of the gravitational waves at future interferometers such as LISA and DECIGO.

  17. Transition densities with electron scattering

    International Nuclear Information System (INIS)

    Heisenberg, J.

    1985-01-01

    This paper reviews the ground state and transition charge densities in nuclei via electron scattering. Using electrons as a spectroscopic tool in nuclear physics, these transition densities can be determined with high precision, also in the nuclear interior. These densities generally ask for a microscopic interpretation in terms of contributions from individual nucleons. The results for single particle transitions confirm the picture of particle-phonon coupling. (Auth.)

  18. The low-lying electronic states of pentacene and their roles in singlet fission.

    Science.gov (United States)

    Zeng, Tao; Hoffmann, Roald; Ananth, Nandini

    2014-04-16

    We present a detailed study of pentacene monomer and dimer that serves to reconcile extant views of its singlet fission. We obtain the correct ordering of singlet excited-state energy levels in a pentacene molecule (E (S1) pentacene, we use a well-developed diabatization scheme to characterize the six low-lying singlet states of a pentacene dimer that approximates the unit cell structure of crystalline pentacene. The local, single-excitonic diabats are not directly coupled with the important multiexcitonic state but rather mix through their mutual couplings with one of the charge-transfer configurations. We analyze the mixing of diabats as a function of monomer separation and pentacene rotation. By defining an oscillator strength measure of the coherent population of the multiexcitonic diabat, essential to singlet fission, we find this population can, in principle, be increased by small compression along a specific crystal direction.

  19. Slow light enhanced singlet exciton fission solar cells with a 126% yield of electrons per photon

    International Nuclear Information System (INIS)

    Thompson, Nicholas J.; Congreve, Daniel N.; Baldo, Marc A.; Goldberg, David; Menon, Vinod M.

    2013-01-01

    Singlet exciton fission generates two triplet excitons per absorbed photon. It promises to increase the power extracted from sunlight without increasing the number of photovoltaic junctions in a solar cell. We demonstrate solar cells with an external quantum efficiency of 126% by enhancing absorption in thin films of the singlet exciton fission material pentacene. The device structure exploits the long photon dwell time at the band edge of a distributed Bragg reflector to achieve enhancement over a broad range of angles. Measuring the reflected light from the solar cell establishes a lower bound of 137% for the internal quantum efficiency

  20. Slow light enhanced singlet exciton fission solar cells with a 126% yield of electrons per photon

    Energy Technology Data Exchange (ETDEWEB)

    Thompson, Nicholas J.; Congreve, Daniel N.; Baldo, Marc A., E-mail: vmenon@qc.cuny.edu, E-mail: baldo@mit.edu [Energy Frontier Research Center for Excitonics, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139 (United States); Goldberg, David; Menon, Vinod M., E-mail: vmenon@qc.cuny.edu, E-mail: baldo@mit.edu [Department of Physics, Queens College and Graduate Center, The City University of New York, Flushing, New York 11367 (United States)

    2013-12-23

    Singlet exciton fission generates two triplet excitons per absorbed photon. It promises to increase the power extracted from sunlight without increasing the number of photovoltaic junctions in a solar cell. We demonstrate solar cells with an external quantum efficiency of 126% by enhancing absorption in thin films of the singlet exciton fission material pentacene. The device structure exploits the long photon dwell time at the band edge of a distributed Bragg reflector to achieve enhancement over a broad range of angles. Measuring the reflected light from the solar cell establishes a lower bound of 137% for the internal quantum efficiency.

  1. Laser Assisted Free-Free Transition in Electron - Atom Collision

    Science.gov (United States)

    Sinha, C.; Bhatia, A. K.

    2011-01-01

    Free-free transition is studied for electron-Hydrogen atom system in ground state at very low incident energies in presence of an external homogeneous, monochromatic and linearly polarized laser field. The incident electron is considered to be dressed by the laser in a non perturbative manner by choosing the Volkov solutions in both the channels. The space part of the scattering wave function for the electron is solved numerically by taking into account the effect of electron exchange, short range as well as of the long range interactions. Laser assisted differential as well as elastic total cross sections are calculated for single photon absorption/emission in the soft photon limit, the laser intensity being much less than the atomic field intensity. A strong suppression is noted in the laser assisted cross sections as compared to the field free situations. Significant difference is noted in the singlet and the triplet cross sections.

  2. Gravitational waves and Higgs boson couplings for exploring first order phase transition in the model with a singlet scalar field

    Energy Technology Data Exchange (ETDEWEB)

    Hashino, Katsuya, E-mail: hashino@jodo.sci.u-toyama.ac.jp [Department of Physics, University of Toyama, 3190 Gofuku, Toyama 930-8555 (Japan); Kakizaki, Mitsuru, E-mail: kakizaki@sci.u-toyama.ac.jp [Department of Physics, University of Toyama, 3190 Gofuku, Toyama 930-8555 (Japan); Kanemura, Shinya, E-mail: kanemu@sci.u-toyama.ac.jp [Department of Physics, University of Toyama, 3190 Gofuku, Toyama 930-8555 (Japan); Ko, Pyungwon, E-mail: pko@kias.re.kr [School of Physics, KIAS, Seoul 02455 (Korea, Republic of); Matsui, Toshinori, E-mail: matsui@kias.re.kr [School of Physics, KIAS, Seoul 02455 (Korea, Republic of)

    2017-03-10

    We calculate the spectrum of gravitational waves originated from strongly first order electroweak phase transition in the extended Higgs model with a real singlet scalar field. In order to calculate the bubble nucleation rate, we perform a two-field analysis and evaluate bounce solutions connecting the true and the false vacua using the one-loop effective potential at finite temperatures. Imposing the Sakharov condition of the departure from thermal equilibrium for baryogenesis, we survey allowed regions of parameters of the model. We then investigate the gravitational waves produced at electroweak bubble collisions in the early Universe, such as the sound wave, the bubble wall collision and the plasma turbulence. We find that the strength at the peak frequency can be large enough to be detected at future space-based gravitational interferometers such as eLISA, DECIGO and BBO. Predicted deviations in the various Higgs boson couplings are also evaluated at the zero temperature, and are shown to be large enough too. Therefore, in this model strongly first order electroweak phase transition can be tested by the combination of the precision study of various Higgs boson couplings at the LHC, the measurement of the triple Higgs boson coupling at future lepton colliders and the shape of the spectrum of gravitational wave detectable at future gravitational interferometers.

  3. Gravitational waves and Higgs boson couplings for exploring first order phase transition in the model with a singlet scalar field

    Directory of Open Access Journals (Sweden)

    Katsuya Hashino

    2017-03-01

    Full Text Available We calculate the spectrum of gravitational waves originated from strongly first order electroweak phase transition in the extended Higgs model with a real singlet scalar field. In order to calculate the bubble nucleation rate, we perform a two-field analysis and evaluate bounce solutions connecting the true and the false vacua using the one-loop effective potential at finite temperatures. Imposing the Sakharov condition of the departure from thermal equilibrium for baryogenesis, we survey allowed regions of parameters of the model. We then investigate the gravitational waves produced at electroweak bubble collisions in the early Universe, such as the sound wave, the bubble wall collision and the plasma turbulence. We find that the strength at the peak frequency can be large enough to be detected at future space-based gravitational interferometers such as eLISA, DECIGO and BBO. Predicted deviations in the various Higgs boson couplings are also evaluated at the zero temperature, and are shown to be large enough too. Therefore, in this model strongly first order electroweak phase transition can be tested by the combination of the precision study of various Higgs boson couplings at the LHC, the measurement of the triple Higgs boson coupling at future lepton colliders and the shape of the spectrum of gravitational wave detectable at future gravitational interferometers.

  4. Pulsed electron-beam-sustained discharge in oxygen-containing gas mixtures: electrical characteristics, spectroscopy,and singlet oxygen yield

    International Nuclear Information System (INIS)

    Vagin, Nikolai P; Ionin, Andrei A; Klimachev, Yu M; Kotkov, A A; Podmar'kov, Yu P; Seleznev, L V; Sinitsyn, D V; Frolov, M P; Yuryshev, Nikolai N; Kochetov, Igor' V; Napartovich, A P; Hager, G D

    2004-01-01

    The electrical and spectroscopic characteristics of electron-beam-sustained discharge (EBSD) in oxygen and oxygen-containing gas mixtures are studied experimentally under gas pressures up to 100 Torr in a large excitation volume (∼18 L). It is shown that the EBSD in pure oxygen and its mixtures with inert gases is unstable and is characterised by a small specific energy contribution. The addition of small amounts (∼1%-10%) of carbon monoxide or hydrogen to oxygen or its mixtures with inert gases considerably improves the stability of the discharge, while the specific energy contribution W increases by more then an order of magnitude, achieving ∼6.5 kJ L -1 atm -1 per molecular component of the gas mixture. A part of the energy supplied to the EBSD is spent to excite vibrational levels of molecular additives. This was demonstrated experimentally by the initiation of a CO laser based on the O 2 : Ar : CO = 1 : 1 : 0.1 mixture. Experimental results on spectroscopy of the excited electronic states O 2 (a 1 Δ g ) and O 2 (b 1 Σ g + ), of oxygen formed in the EBSD are presented. A technique was worked out for measuring the concentration of singlet oxygen in the O 2 (a 1 Δ g ) state in the afterglow of the pulsed EBSD by comparing with the radiation intensity of singlet oxygen of a given concentration produced in a chemical generator. Preliminary measurements of the singlet-oxygen yield in the EBSD show that its value ∼3% for W ∼ 1.0 kJ L -1 atm -1 is in agreement with the theoretical estimate. Theoretical calculations performed for W ∼ 6.5 kJ L -1 atm -1 at a fixed temperature show that the singlet-oxygen yield may be ∼20%, which is higher than the value required to achieve the lasing threshold in an oxygen-iodine laser at room temperature. (laser applications and other topics in quantum electronics)

  5. Electronic transitions and intermolecular forces

    International Nuclear Information System (INIS)

    Hemert, M.C. van.

    1981-01-01

    This thesis describes two different subjects - electronic transitions and intermolecular forces - that are related mainly by the following observation: The wavenumber at which an electronic transition in an atom or molecule occurs, depends on the environment of that atom or molecule. This implies, for instance, that when a molecule becomes solvated its absorption spectrum may be shifted either to the blue or to the red side of the original gasphase spectrum. In part I attention is paid to the experimental aspects of VUV spectroscopy, both in the gasphase and in the condensed phase. In part II a series of papers are presented, dealing with the calculation of intermolecular forces (and some related topics) both for the ground state and for the excited state interactions, using different non-empirical methods. The calculations provide, among other results, a semiquantitative interpretation of the spectral blue shifts encountered in our experiments. (Auth.)

  6. Detection of forbidden Singlet-Triplet Transitions of 12C16O

    CSIR Research Space (South Africa)

    Steenkamp, CM

    2010-09-01

    Full Text Available Twenty rovibronic transitions of the e(v'=5)-X(v''=0) band of the 12C16O which experimental wavelengths were previously unavailable were recently detected by vr induced fluorescence excitation spectroscopy. The data is important in astrophysical...

  7. Electronic Transitions of Tungsten Monosulfide

    Science.gov (United States)

    Tsang, L. F.; Chan, Man-Chor; Zou, Wenli; Cheung, Allan S. C.

    2017-06-01

    Electronic transition spectrum of the tungsten monosulfide (WS) molecule in the near infrared region between 725 nm and 885 nm has been recorded using laser ablation/reaction free-jet expansion and laser induced fluorescence spectroscopy. The WS molecule was produced by reacting laser - ablated tungsten atoms with 1% CS_{2} seeded in argon. Fifteen vibrational bands with resolved rotational structure have been recorded and analyzed, which were organized into seven electronic transition systems. The ground state has been identified to be the X^{3}Σ^{-}(0^{+}) state, and the determined vibrational frequency, ΔG_{1/2} and bond length, r_{0}, are respectively 556.7 cm^{-1} and 2.0676 Å. In addition, vibrational bands belong to another transition system involving lower state with Ω = 1 component have also been analyzed. Least-squares fit of the measured line positions yielded molecular constants for the electronic states involved. The low-lying Λ-S states and Ω sub-states of WS have been calculated using state-averaged complete active space self-consistent field (SA-CASSCF) and followed by MRCISD+Q (internally contracted multi-reference configuration interaction with singles and doubles plus Davidson's cluster correction). The active space consists of 10 electrons in 9 orbitals corresponding to the W 5d6s and S 3p shells. The lower molecular orbitals from W 5s5p and S 3s are inactive but are also correlated, and relativistic effective core potential (RECPs) are adopted to replace the core orbitals with 60 (W) and 10 (S) core electrons, respectively. Spin-orbit coupling (SOC) is calculated via the state-interaction (SI) approach with RECP spin-orbit operators using SA-CASSCF wavefunctions, where the diagonal elements in the SOC matrix are replaced by the corresponding MRCISD+Q energies calculated above. Spectroscopic constants and potential energy curves of the ground and many low-lying Λ-S states and Ω sub-states of the WS molecule are obtained. The calculated

  8. Investigation of the generation of singlet oxygen in ensembles of photoexcited silicon nanocrystals by electron paramagnetic resonance spectroscopy

    International Nuclear Information System (INIS)

    Konstantinova, E. A.; Demin, V. A.; Timoshenko, V. Yu.

    2008-01-01

    The generation of singlet oxygen is investigated and its concentration upon photoexcitation of silicon nanocrystals in porous silicon layers is determined using electron paramagnetic resonance spectroscopy. The relaxation times of spin centers, i.e., silicon dangling bonds, in vacuum and in an oxygen atmosphere in the dark and under illumination of the samples are measured for the first time. It is revealed that the spin-lattice relaxation in porous silicon is retarded as compared to that in a single-crystal substrate. From analyzing experimental data, a microscopic model is proposed for interaction of oxygen molecules in the triplet state and spin centers at the surface of silicon nanocrystals. The results obtained have demonstrated that porous silicon holds promise for the use as a photosensitizer of molecular oxygen in biomedical applications

  9. Electron Transfer from Triplet State of TIPS-Pentacene Generated by Singlet Fission Processes to CH3NH3PbI3 Perovskite.

    Science.gov (United States)

    Lee, Sangsu; Hwang, Daesub; Jung, Seok Il; Kim, Dongho

    2017-02-16

    To reveal the applicability of singlet fission processes in perovskite solar cell, we investigated electron transfer from TIPS-pentacene to CH 3 NH 3 PbI 3 (MAPbI 3 ) perovskite in film phase. Through the observation of the shorter fluorescence lifetime in TIPS-pentacene/MAPbI 3 perovskite bilayer film (5 ns) compared with pristine MAPbI 3 perovskite film (20 ns), we verified electron-transfer processes between TIPS-pentacene and MAPbI 3 perovskite. Furthermore, the observation of singlet fission processes, a faster decay rate, TIPS-pentacene cations, and the analysis of kinetic profiles of the intensity ratio between 500 and 525 nm in the TA spectra of the TIPS-pentacene/MAPbI 3 perovskite bilayer film indicate that electron transfer occurs from triplet state of TIPS-pentacene generated by singlet fission processes to MAPbI 3 perovskite conduction band. We believe that our results can provide useful information on the design of solar cells sensitized by singlet fission processes and pave the way for new types of perovskite solar cells.

  10. Topological quantum phase transitions in the spin–singlet superconductor with Rashba and Dresselhaus (110) spin–orbit couplings

    Energy Technology Data Exchange (ETDEWEB)

    You, Jia-Bin, E-mail: jiabinyou@gmail.com [Centre for Quantum Technologies, National University of Singapore, 117543 (Singapore); Chan, A.H. [Department of Physics, National University of Singapore, 117542 (Singapore); Oh, C.H., E-mail: phyohch@nus.edu.sg [Centre for Quantum Technologies, National University of Singapore, 117543 (Singapore); Department of Physics, National University of Singapore, 117542 (Singapore); Vedral, Vlatko [Centre for Quantum Technologies, National University of Singapore, 117543 (Singapore); Department of Physics, National University of Singapore, 117542 (Singapore); Department of Physics, University of Oxford, Clarendon Laboratory, Oxford, OX1 3PU (United Kingdom)

    2014-10-15

    We examine the topological properties of a spin–singlet superconductor with Rashba and Dresselhaus (110) spin–orbit couplings. We demonstrate that there are several topological invariants in the Bogoliubov–de Gennes (BdG) Hamiltonian by symmetry analysis. In particular, the Pfaffian invariant P for the particle–hole symmetry can be used to demonstrate all the possible phase diagrams of the BdG Hamiltonian. We find that the edge spectrum is either Dirac cone or flat band which supports the emergence of the Majorana fermion in this system. For the Majorana flat bands, an edge index, namely the Pfaffian invariant P(k{sub y}) or the winding number W(k{sub y}), is needed to make them topologically stable. These edge indices can also be used in determining the location of the Majorana flat bands. - Highlights: • Majorana fermion can emerge in the spin–orbit coupled singlet superconductor. • Pfaffian invariant and 1D winding number can be used to identify the nontrivial topological phase where Majorana flat band exists. • All the possible phase diagrams in the spin–orbit coupled singlet superconductor are demonstrated. • Majorana flat band only exists in the y direction in our model. • Majorana flat band has a significant experimental signature in the tunneling conductance measurement.

  11. A spin exchange model for singlet fission

    Science.gov (United States)

    Yago, Tomoaki; Wakasa, Masanobu

    2018-03-01

    Singlet fission has been analyzed with the Dexter model in which electron exchange occurs between chromophores, conserving the spin for each electron. In the present study, we propose a spin exchange model for singlet fission. In the spin exchange model, spins are exchanged by the exchange interaction between two electrons. Our analysis with simple spin functions demonstrates that singlet fission is possible by spin exchange. A necessary condition for spin exchange is a variation in exchange interactions. We also adapt the spin exchange model to triplet fusion and triplet energy transfer, which often occur after singlet fission in organic solids.

  12. Singlet and doublet states UV-vis spectrum and electronic properties of 3-methylchrysene and 4-methylchrysene in glass matrix.

    Science.gov (United States)

    Husain, Mudassir M; Tandon, H C; Varadwaj, Pradeep R

    2008-03-01

    The ultraviolet-visual spectrum of 3-methylchrysene, 4-methylchrysene and their radical cations formed by ultraviolet radiations, were measured in glass matrix at the room temperature. In the measured singlet state spectrum we were able to identify the alpha, p, beta, beta' (Clar's) or (1)L(b), (1)L(a)(1)B(b), (1)B(a) (Platt's notation) bands. The presence of alpha, beta or (1)L(b), (1)B(b) was confirmed by calculating their wavelength ratio lambda(alpha)/lambda(beta). Since matrix induces perturbation in the measured spectrum; it becomes necessary to take into account the perturbation while computing the spectrum. An effort has been made in this work to simulate the electronic spectrum in the same environment as is measured. This study presents the first calculated spectrum of these systems and their cations in glass matrix by semi empirical methods. To observe the magnitude of perturbation and hence to see the spectral shift in glass matrix, the spectrum was calculated in the free state as well. Spectral properties such as frontier orbitals gap, dipole moment, mean polarizabilities and its tensors were also computed both in glass matrix and free state using semiemperical method. The measured bands of 3-methylchrysene cation at wavelength 416.50 and 473.85 nm closely match with the available diffuse intersteallar bands (DIBs) at 417.55 and 472.64 nm, respectively. Also the observed 474.85 nm band of 4-methylchrysene cation matches the DIB at 476.00 nm.

  13. Relaxation dynamics following transition of solvated electrons

    International Nuclear Information System (INIS)

    Barnett, R.B.; Landman, U.; Nitzan, A.

    1989-01-01

    Relaxation dynamics following an electronic transition of an excess solvated electron in clusters and in bulk water is studied using an adiabatic simulation method. In this method the solvent evolves classically and the electron is constrained to a specified state. The coupling between the solvent and the excess electron is evaluated via the quantum expectation value of the electron--water molecule interaction potential. The relaxation following excitation (or deexcitation) is characterized by two time scales: (i) a very fast (/similar to/20--30 fs) one associated with molecular rotations in the first solvation shell about the electron, and (ii) a slower stage (/similar to/200 fs), which is of the order of the longitudinal dielectric relaxation time. The fast relaxation stage exhibits an isotope effect. The spectroscopical consequences of the relaxation dynamics are discussed

  14. Electronic topological transitions in Zn under compression

    Science.gov (United States)

    Kechin, Vladimir V.

    2001-01-01

    The electronic structure of hcp Zn under pressure up to 10 GPa has been calculated self-consistently by means of the scalar relativistic tight-binding linear muffin-tin orbital method. The calculations show that three electronic topological transitions (ETT's) occur in Zn when the c/a axial ratio diminishes under compression. One transition occurs at c/a~=1.82 when the ``needles'' appear around the symmetry point K of the Brillouin zone. The other two transitions occur at c/a~=3, when the ``butterfly'' and ``cigar'' appear simultaneously both around the L point. It has been shown that these ETT's are responsible for a number of anomalies observed in Zn at compression.

  15. First-Principle Characterization for Singlet Fission Couplings.

    Science.gov (United States)

    Yang, Chou-Hsun; Hsu, Chao-Ping

    2015-05-21

    The electronic coupling for singlet fission, an important parameter for determining the rate, has been found to be too small unless charge-transfer (CT) components were introduced in the diabatic states, mostly through perturbation or a model Hamiltonian. In the present work, the fragment spin difference (FSD) scheme was generalized to calculate the singlet fission coupling. The largest coupling strength obtained was 14.8 meV for two pentacenes in a crystal structure, or 33.7 meV for a transition-state structure, which yielded a singlet fission lifetime of 239 or 37 fs, generally consistent with experimental results (80 fs). Test results with other polyacene molecules are similar. We found that the charge on one fragment in the S1 diabatic state correlates well with FSD coupling, indicating the importance of the CT component. The FSD approach is a useful first-principle method for singlet fission coupling, without the need to include the CT component explicitly.

  16. Electron spectroscopic investigation of metal–insulator transition in ...

    Indian Academy of Sciences (India)

    Unknown

    Electronic structure of transition metal (TM) oxides has been under detailed investi- ..... Scientific and Industrial Research, New Delhi for a fellowship. ... Maiti K 1998 Novel electronic structures in transition metal oxides, Ph D thesis, Solid.

  17. Generation of Triplet Excited States via Photoinduced Electron Transfer in meso-anthra-BODIPY: Fluorogenic Response toward Singlet Oxygen in Solution and in Vitro

    KAUST Repository

    Filatov, Mikhail A.; Karuthedath, Safakath; Polestshuk, Pavel M.; Savoie, Huguette; Flanagan, Keith J.; Sy, Cindy; Sitte, Elisabeth; Telitchko, Maxime; Laquai, Fré dé ric; Boyle, Ross W.; Senge, Mathias O.

    2017-01-01

    Heavy atom-free BODIPY-anthracene dyads (BADs) generate locally excited triplet states by way of photoinduced electron transfer (PeT), followed by recombination of the resulting charge-separated states (CSS). Subsequent quenching of the triplet states by molecular oxygen produces singlet oxygen (1O2), which reacts with the anthracene moiety yielding highly fluorescent species. The steric demand of the alkyl substituents in the BODIPY subunit defines the site of 1O2 addition. Novel bis- and tetraepoxides and bicyclic acetal products, arising from rearrangements of anthracene endoperoxides were isolated and characterized. 1O2 generation by BADs in living cells enables visualization of the dyads distribution, promising new imaging applications.

  18. Generation of Triplet Excited States via Photoinduced Electron Transfer in meso-anthra-BODIPY: Fluorogenic Response toward Singlet Oxygen in Solution and in Vitro

    KAUST Repository

    Filatov, Mikhail A.

    2017-04-14

    Heavy atom-free BODIPY-anthracene dyads (BADs) generate locally excited triplet states by way of photoinduced electron transfer (PeT), followed by recombination of the resulting charge-separated states (CSS). Subsequent quenching of the triplet states by molecular oxygen produces singlet oxygen (1O2), which reacts with the anthracene moiety yielding highly fluorescent species. The steric demand of the alkyl substituents in the BODIPY subunit defines the site of 1O2 addition. Novel bis- and tetraepoxides and bicyclic acetal products, arising from rearrangements of anthracene endoperoxides were isolated and characterized. 1O2 generation by BADs in living cells enables visualization of the dyads distribution, promising new imaging applications.

  19. Confinement sensitivity in quantum dot singlet-triplet relaxation

    Science.gov (United States)

    Wesslén, C. J.; Lindroth, E.

    2017-11-01

    Spin-orbit mediated phonon relaxation in a two-dimensional quantum dot is investigated using different confining potentials. Elliptical harmonic oscillator and cylindrical well results are compared to each other in the case of a two-electron GaAs quantum dot subjected to a tilted magnetic field. The lowest energy set of two-body singlet and triplet states are calculated including spin-orbit and magnetic effects. These are used to calculate the phonon induced transition rate from the excited triplet to the ground state singlet for magnetic fields up to where the states cross. The roll of the cubic Dresselhaus effect, which is found to be much more important than previously assumed, and the positioning of ‘spin hot-spots’ are discussed and relaxation rates for a few different systems are exhibited.

  20. Electron paramagnetic resonance of transition ions

    CERN Document Server

    Abragam, Anatole

    1970-01-01

    This book is a reissue of a classic Oxford text, and provides a comprehensive treatment of electron paramagnetic resonance of ions of the transition groups. The emphasis is on basic principles, with numerous references to publications containing further experimental results and more detailed developments of the theory. An introductory survey gives a general understanding, and a general survey presents such topics as the classical and quantum resonance equations, thespin-Hamiltonian, Endor, spin-spin and spin-lattice interactions, together with an outline of the known behaviour of ions of each

  1. Calculation of nuclear excitation in an electron transition

    Energy Technology Data Exchange (ETDEWEB)

    Pisk, K. (Institut Rudjer Boskovic, Zagreb (Yugoslavia)); Kaliman, Z. (Rijeka Univ. (Yugoslavia). Faculty of Pedagogics); Logan, B.A. (Ottawa Univ., ON (Canada). Ottawa-Carleton Centre for Physics)

    1989-11-06

    We have made a theoretical investigation of nuclear excitation during an electron transition (NEET). Our approach allows us to express the NEET probabilities in terms of the excited nuclear level width, the energy difference between the nuclear and electron transition, the Coulomb interaction between the initial electron states, and the electron level width. A comparison is made with the available experimental results. (orig.).

  2. c -Axis Dimer and Its Electronic Breakup: The Insulator-to-Metal Transition in Ti2 O3

    Science.gov (United States)

    Chang, C. F.; Koethe, T. C.; Hu, Z.; Weinen, J.; Agrestini, S.; Zhao, L.; Gegner, J.; Ott, H.; Panaccione, G.; Wu, Hua; Haverkort, M. W.; Roth, H.; Komarek, A. C.; Offi, F.; Monaco, G.; Liao, Y.-F.; Tsuei, K.-D.; Lin, H.-J.; Chen, C. T.; Tanaka, A.; Tjeng, L. H.

    2018-04-01

    We report on our investigation of the electronic structure of Ti2 O3 using (hard) x-ray photoelectron and soft x-ray absorption spectroscopy. From the distinct satellite structures in the spectra, we have been able to establish unambiguously that the Ti-Ti c -axis dimer in the corundum crystal structure is electronically present and forms an a1 ga1 g molecular singlet in the low-temperature insulating phase. Upon heating, we observe a considerable spectral weight transfer to lower energies with orbital reconstruction. The insulator-metal transition may be viewed as a transition from a solid of isolated Ti-Ti molecules into a solid of electronically partially broken dimers, where the Ti ions acquire additional hopping in the a -b plane via the egπ channel, the opening of which requires consideration of the multiplet structure of the on-site Coulomb interaction.

  3. Electronic traffic signs: Reflecting upon its transition

    Energy Technology Data Exchange (ETDEWEB)

    Arbaiza Martin, A.E.; Alba, A.L.; Hernando Mazon, A.; Blanch Mico, M.T.

    2016-07-01

    In our days we face a fundamental issue concerning road signs. We may display contents in vertical and horizontal format (static signs, variable message signs, road markings), either on a post, a gantry or a dashboard. And we foresee a coming age where the excellent matrix resolution of painted signs will be truly approached by the resolution of full matrix displays. But we also risk a babel context threatening the universal approach encouraged by international catalogues as the 1968 Convention (ECE/TRANS/196, 2007). And the fundamental risk comes from our decisions regarding how the transition from the contents and formats displayed on static message signs to the ones displayed on electronic signs (in gantries or dashboards) should be. Our work explores this issue specifically, considering the transition from Advance Direction Signs (static message signs, class G, 1 in the 1968 Convention) to what could be termed Advance Location Signs (signs concerning the location of variable events with regards to certain landmarks) developed as an adaptation of the G, 1 class to electronic traffic signs.(Author)

  4. Spin nematics next to spin singlets

    Science.gov (United States)

    Yokoyama, Yuto; Hotta, Chisa

    2018-05-01

    We provide a route to generate nematic order in a spin-1/2 system. Unlike the well-known magnon-binding mechanism, our spin nematics requires neither the frustration effect nor spin polarization in a high field or in the vicinity of a ferromagnet, but instead appears next to the spin singlet phase. We start from a state consisting of a quantum spin-1/2 singlet dimer placed on each site of a triangular lattice, and show that interdimer ring exchange interactions efficiently dope the SU(2) triplets that itinerate and interact, easily driving a stable singlet state to either Bose-Einstein condensates or a triplet crystal, some hosting a spin nematic order. A variety of roles the ring exchange serves includes the generation of a bilinear-biquadratic interaction between nearby triplets, which is responsible for the emergent nematic order separated from the singlet phase by a first-order transition.

  5. Study of photo-activated electron transfer reactions in the first excited singlet state by picosecond and nanosecond laser spectroscopy

    International Nuclear Information System (INIS)

    Doizi, Denis

    1983-01-01

    Picosecond laser spectroscopy has been used to study two photo-activated electron transfer reactions: - a bimolecular electron transfer reaction between a sensitizer, DODCI, and an electron acceptor, methylviologen. The two radical ions created with an electron transfer efficiency γ ≅ 0.07 have been identified in picosecond and nanosecond laser absorption spectroscopy by adding selective solutes such as para-benzoquinone (an electron acceptor) or L(+) ascorbic acid (an electron donor). - an intramolecular electron transfer reaction in a triad molecule consisting of a tetra-aryl-porphyrin covalently linked to both a carotenoid and a quinone. The photoinduced charge separation occurs within 30 ps and leads, with a yield of 25 pc, to the formation of a zwitterion whose half-life is 2.5 μs. The experimental results obtained in these two studies show an effective decrease in the recombination rate of the two radical ions created in the encounter pair. (author) [fr

  6. Theory of singlet-ground-state magnetism. Application to field-induced transitions in CsFeCl3 and CsFeBr3

    DEFF Research Database (Denmark)

    Lindgård, P.-A.; Schmid, B.

    1993-01-01

    In the singlet ground-state systems CsFeCl3 and CsFeBr3 a large single-ion anisotropy causes a singlet ground state and a doubly degenerate doublet as the first excited states of the Fe2+ ion. In addition the magneteic interaction is anisotropic being much larger along the z axis than perpendicular...... to it. Therefore, these quasi-one-dimensional magnetic model systems are ideal to demonstrate unique correlation effects. Within the framework of the correlation theory we derive the expressions for the excitation spectrum. When a magnetic field is applied parallel to the z axis both substances have...

  7. Electronic structure of hcp transition metals

    DEFF Research Database (Denmark)

    Jepsen, O.; Andersen, O. Krogh; Mackintosh, A. R.

    1975-01-01

    Using the linear muffin-tin-orbital method described in the previous paper, we have calculated the electronic structures of the hcp transition metals, Zr, Hf, Ru, and Os. We show how the band structures of these metals may be synthesized from the sp and d bands, and illustrate the effects...... of hybridization, relativistic band shifts, and spin-orbit coupling by the example of Os. By making use of parameters derived from the muffin-tin potential, we discuss trends in the positions and widths of the energy bands, especially the d bands, as a function of the location in the periodic table. The densities...... of states of the four metals are presented, and the calculated heat capacities compared with experiment. The Fermi surfaces of both Ru and Os are found to be in excellent quantitative agreement with de Haas-van Alphen measurements, indicating that the calculated d-band position is misplaced by less than 10...

  8. Electronic specific heat of transition metal carbides

    International Nuclear Information System (INIS)

    Conte, R.

    1964-07-01

    The experimental results that make it possible to define the band structure of transition metal carbides having an NaCI structure are still very few. We have measured the electronic specific heat of some of these carbides of varying electronic concentration (TiC, either stoichiometric or non-stoichiometric, TaC and mixed (Ti, Ta) - C). We give the main characteristics (metallography, resistivity, X-rays) of our samples and we describe the low temperature specific heat apparatus which has been built. In one of these we use helium as the exchange gas. The other is set up with a mechanical contact. The two use a germanium probe for thermometer. The measurement of the temperature using this probe is described, as well as the various measurement devices. The results are presented in the form of a rigid band model and show that the density of the states at the Fermi level has a minimum in the neighbourhood of the group IV carbides. (author) [fr

  9. Transition radiation electron beam diagnostic study at ATF

    International Nuclear Information System (INIS)

    Qiu, X.Z.; Wang, X.J.; Batchelor, K.; Ben-Zvi, I.

    1995-01-01

    Recently we have started a program to develop transition radiation based electron beam diagnostics at the Accelerator Test Facility at Brookhaven National Laboratory. In this paper, we will discuss a technique to estimate the lower limit in electron beam divergence measurement with single foil transition radiation and two-foil transition radiation interferometer. Preliminary experimental data from 4.5 MeV electron beam will be presented

  10. Stability of singlet and triplet trions in carbon nanotubes

    International Nuclear Information System (INIS)

    Ronnow, Troels F.; Pedersen, Thomas G.; Cornean, Horia D.

    2009-01-01

    We investigate singlet and triplet trion states in semiconducting carbon nanotubes using a one-dimensional model. It is concluded that singlet trion states in bind up to 13.6% stronger than exciton states, and that they lower the optical transition energy with up to 50% of the tight binding band gap energy.

  11. Stability of singlet and triplet trions in carbon nanotubes

    DEFF Research Database (Denmark)

    Rønnow, Troels Frimodt; Pedersen, Thomas Garm; Cornean, Horia

    2009-01-01

    We investigate singlet and triplet trion states in semiconducting carbon nanotubes using a one-dimensional model. It is concluded that singlet trion states in bind up to 13.5% stronger than exciton states, and that they lower the optical transition energy with up to 50% of the tight binding band...

  12. Electronic transitions of fluorene, dibenzofuran, carbazole, and dibenzothiophene

    DEFF Research Database (Denmark)

    Nguyen, Duy Duc; Trunk, John; Nakhimovsky, Lina

    2010-01-01

    A comparative study of the electronic transitions of fluorene and its hetero-analogues dibenzofuran, carbazole, and dibenzothiophene was performed in a wide energy range. Gas phase, crystal phase, and linear dichroism electronic transmittance spectra were measured with synchrotron radiation...

  13. Theory of coherent transition radiation generated by ellipsoidal electron bunches

    NARCIS (Netherlands)

    Root, op 't W.P.E.M.; Smorenburg, P.W.; Oudheusden, van T.; Wiel, van der M.J.; Luiten, O.J.

    2007-01-01

    We present the theory of coherent transition radiation (CTR) generated by ellipsoidal electron bunches. We calculate analytical expressions for the electric field spectrum, the power spectrum, and the temporal electric field of CTR, generated by cylindrically symmetric ellipsoidal electron bunches

  14. Molecular and Cell Mechanisms of Singlet Oxygen Effect on Biosystems

    OpenAIRE

    Martusevich А.А.; Peretyagin S.P.; Martusevich А.К.

    2012-01-01

    There has been considered a poorly studied form of activated oxygen — singlet oxygen. Its physicochemical properties (electron configuration of a molecule, reactive capacity, features) are analyzed, and enzymic and nonenzymic ways of singlet oxygen generation in body are specified. There are shown in detail biological effects of the compound as a regulator of cell activity including that determining the mechanism of apoptosis initiation. The relation of singlet oxygen and photodynamic effect ...

  15. Glow discharge in singlet oxygen

    International Nuclear Information System (INIS)

    Vagin, N.P.; Ionin, A.A.; Klimachev, Yu.M.; Sinitsyn, D.V.; Yuryshev, N.N.; Kochetov, I.V.; Napartovich, A.P.

    2003-01-01

    Currently, there is no experimental data on the plasma balance in gas mixtures with a high content of singlet delta oxygen O 2 ( 1 Δ g ). These data can be obtained by studying the parameters of an electric discharge in singlet oxygen produced by a chemical generator. The O 2 ( 1 Δ g ) molecules significantly change the kinetics of electrons and negative ions in plasma. Hence, the discharge conditions at low and high O 2 ( 1 Δ g ) concentrations are very different. Here, the parameters of the positive column of a glow discharge in a gas flow from a chemical singlet-oxygen generator are studied. It is experimentally shown that, at an O 2 ( 1 Δ g ) concentration of 50% and at pressures of 1.5 and 2 torr, the electric field required to sustain the discharge is considerably lower than in the case when all of the oxygen molecules are in the ground state. A theoretical model of the glow discharge is proposed whose predictions are in good agreement with the experimental data

  16. Shake-off processes at the electron transitions in atoms

    International Nuclear Information System (INIS)

    Matveev, V.I.; Parilis, Eh.S.

    1982-01-01

    Elementary processes in multielectron atoms - radiative and Auger transitions, photoionization and ionization by an electron impact etc. are usually followed by the relaxation of electron shells. The conditions under which such multielectron problem could be solved in the shake-off approximation are considered. The shake-off processes occurring. as a result of the electron transitions are described from the general point of view. The common characteristics and peculiar features of this type of excitation in comparison with the electron shake-off under nuclear transformations are pointed out. Several electron shake-off processes are considered, namely: radiative Auger effect, the transition ''two electrons-one photon'', dipole ionization, spectral line broadening, post collision interaction, Auger decay stimulated by collision with fast electrons, three-electron Auger transitions: double and half Auger effect. Their classification is given according to the type of the electron transition causing the shake-off process. The experimental data are presented and the methods of theoretical description are reviewed. Other similar effects, which could follow the transitions in electron shells are pointed out. The deduction of shake-off approximation is presented, and it is pointed out that this approach is analogous to the distorted waves approximation in the theory of scattering. It was shown that in atoms the shake-off approximation is a very effective method, which allows to obtain the probability of different electronic effects

  17. Femtosecond stimulated Raman evidence for charge-transfer character in pentacene singlet fission† †Electronic supplementary information (ESI) available: Actinic pump spectrum, discussion on ground state addition process, peak fitting procedure, transient absorption data, power dependence measurements, etalon pulse shaping, TIPS-pentacene FSRS data, and optimized geometry and frequency calculation results. See DOI: 10.1039/c7sc03496b

    Science.gov (United States)

    Hart, Stephanie M.; Silva, W. Ruchira

    2017-01-01

    Singlet fission is a spin-allowed process in which an excited singlet state evolves into two triplet states. We use femtosecond stimulated Raman spectroscopy, an ultrafast vibrational technique, to follow the molecular structural evolution during singlet fission in order to determine the mechanism of this process. In crystalline pentacene, we observe the formation of an intermediate characterized by pairs of excited state peaks that are red- and blue-shifted relative to the ground state features. We hypothesize that these features arise from the formation of cationic and anionic species due to partial transfer of electron density from one pentacene molecule to a neighboring molecule. These observations provide experimental evidence for the role of states with significant charge-transfer character which facilitate the singlet fission process in pentacene. Our work both provides new insight into the singlet fission mechanism in pentacene and demonstrates the utility of structurally-sensitive time-resolved spectroscopic techniques in monitoring ultrafast processes. PMID:29675170

  18. A study of the low-lying singlet and triplet electronic states of chlorophyll A and B

    Directory of Open Access Journals (Sweden)

    Etinski Mihajlo

    2013-01-01

    Full Text Available Chlorophylls have been extensively investigated both experimentally and theoretically owing to the fact that they are essential for photosynthesis. We have studied two forms of chlorophyll, chlorophyll a and chlorophyll b, by means of density functional theory. Optimization of S0, S1 and T1 states was performed with the B3-LYP functional. The computed fluorescence lifetimes show good agreement with the available experimental data. The electronic adiabatic energies of S1 and T1 states are 2.09/2.12 and 1.19/1.29 eV for chlorophyll a and chlorophyll b respectively. We discussed the implications of this results on the triplet formation. Also, the calculated vertical ionization potentials shows good agreement with the experimental results. [Projekat Ministarstva nauke Reoublike Srbije, br. 172040

  19. Electronic structure of the alkyne-bridged dicobalt hexacarbonyl complex Co(2) micro-C(2)H(2) (CO)(6): evidence for singlet diradical character and implications for metal-metal bonding.

    Science.gov (United States)

    Platts, James A; Evans, Gareth J S; Coogan, Michael P; Overgaard, Jacob

    2007-08-06

    A series of ab initio calculations are presented on the alkyne-bridged dicobalt hexacarbonyl cluster Co2 micro-C2H2 (CO)6, indicating that this compound has substantial multireference character, which we interpret as evidence of singlet diradical behavior. As a result, standard theoretical methods such as restricted Hartree-Fock (RHF) or Kohn-Sham (RKS) density functional theory cannot properly describe this compound. We have therefore used complete active space (CAS) methods to explore the bonding in and spectroscopic properties of Co2 micro-C2H2 (CO)6. CAS methods identify significant population of a Co-Co antibonding orbital, along with Co-pi* back-bonding, and a relatively large singlet-triplet energy splitting. Analysis of the electron density and related quantities, such as energy densities and atomic overlaps, indicates a small but significant amount of covalent bonding between cobalt centers.

  20. Understanding electron magnetic circular dichroism in a transition potential approach

    Science.gov (United States)

    Barthel, J.; Mayer, J.; Rusz, J.; Ho, P.-L.; Zhong, X. Y.; Lentzen, M.; Dunin-Borkowski, R. E.; Urban, K. W.; Brown, H. G.; Findlay, S. D.; Allen, L. J.

    2018-04-01

    This paper introduces an approach based on transition potentials for inelastic scattering to understand the underlying physics of electron magnetic circular dichroism (EMCD). The transition potentials are sufficiently localized to permit atomic-scale EMCD. Two-beam and three-beam systematic row cases are discussed in detail in terms of transition potentials for conventional transmission electron microscopy, and the basic symmetries which arise in the three-beam case are confirmed experimentally. Atomic-scale EMCD in scanning transmission electron microscopy (STEM), using both a standard STEM probe and vortex beams, is discussed.

  1. Quantum phase transitions of strongly correlated electron systems

    International Nuclear Information System (INIS)

    Imada, Masatoshi

    1998-01-01

    Interacting electrons in solids undergo various quantum phase transitions driven by quantum fluctuations. The quantum transitions take place at zero temperature by changing a parameter to control quantum fluctuations rather than thermal fluctuations. In contrast to classical phase transitions driven by thermal fluctuations, the quantum transitions have many different features where quantum dynamics introduces a source of intrinsic fluctuations tightly connected with spatial correlations and they have been a subject of recent intensive studies as we see below. Interacting electron systems cannot be fully understood without deep analyses of the quantum phase transitions themselves, because they are widely seen and play essential roles in many phenomena. Typical and important examples of the quantum phase transitions include metal-insulator transitions, (2, 3, 4, 5, 6, 7, 8, 9) metal-superconductor transitions, superconductor-insulator transitions, magnetic transitions to antiferromagnetic or ferromagnetic phases in metals as well as in Mott insulators, and charge ordering transitions. Here, we focus on three different types of transitions

  2. Electron impact excitation of the n = 2 to n = 3 transition in atomic hydrogen near threshold

    Science.gov (United States)

    Hata, J.; Morgan, L. A.; McDowell, M. R. C.

    1980-06-01

    Close-coupling calculations of electron impact excitation of the n = 2 to n = 3 transition of atomic hydrogen at energies below the n = 4 threshold are presented. The algebraic variational close-coupling code of Morgan (1980) with an eighteen-state basis was used to obtain cross sections at eight impact energies from 2.04 to 2.45 eV, and calculations in a six-state close-coupling model were compared with the six-state calculations of Burke et al. (1967). The six-state values are found to be in satisfactory agreement with the exception of the singlet contribution to the 2s-3s transition. Near the n = 3 threshold the cross section obtained in the full calculation is found to be almost a factor of 2 lower than that predicted by Johnson (1972), thus explaining in part the discrepancy between Johnson's results and experiments on hydrogen plasmas. Estimates of rate coefficients based on the cross sections and assuming a Maxwellian velocity distribution, however, are shown to remain in disagreement with experiment.

  3. Baryogenesis in the two doublet and inert singlet extension of the Standard Model

    Energy Technology Data Exchange (ETDEWEB)

    Alanne, Tommi [CP" 3-Origins, University of Southern Denmark,Campusvej 55, DK-5230 Odense M (Denmark); Kainulainen, Kimmo [Department of Physics, University of Jyväskylä,P.O. Box 35 (YFL), FI-40014 Jyväskylä (Finland); Helsinki Institute of Physics, University of Helsinki,P.O. Box 64, FI-00014 Helsinki (Finland); Tuominen, Kimmo [Department of Physics, University of Helsinki,P.O. Box 64, FI-00014 Helsinki (Finland); Helsinki Institute of Physics, University of Helsinki,P.O. Box 64, FI-00014 Helsinki (Finland); Vaskonen, Ville [Department of Physics, University of Jyväskylä,P.O. Box 35 (YFL), FI-40014 Jyväskylä (Finland); Helsinki Institute of Physics, University of Helsinki,P.O. Box 64, FI-00014 Helsinki (Finland)

    2016-08-25

    We investigate an extension of the Standard Model containing two Higgs doublets and a singlet scalar field (2HDSM). We show that the model can have a strongly first-order phase transition and give rise to the observed baryon asymmetry of the Universe, consistent with all experimental constraints. In particular, the constraints from the electron and neutron electric dipole moments are less constraining here than in pure two-Higgs-doublet model (2HDM). The two-step, first-order transition in 2HDSM, induced by the singlet field, may lead to strong supercooling and low nucleation temperatures in comparison with the critical temperature, T{sub n}≪T{sub c}, which can significantly alter the usual phase-transition pattern in 2HD models with T{sub n}≈T{sub c}. Furthermore, the singlet field can be the dark matter particle. However, in models with a strong first-order transition its abundance is typically but a thousandth of the observed dark matter abundance.

  4. Strongly Coupled Magnetic and Electronic Transitions in Multivalent Strontium Cobaltites.

    Science.gov (United States)

    Lee, J H; Choi, Woo Seok; Jeen, H; Lee, H-J; Seo, J H; Nam, J; Yeom, M S; Lee, H N

    2017-11-22

    The topotactic phase transition in SrCoO x (x = 2.5-3.0) makes it possible to reversibly transit between the two distinct phases, i.e. the brownmillerite SrCoO 2.5 that is a room-temperature antiferromagnetic insulator (AFM-I) and the perovskite SrCoO 3 that is a ferromagnetic metal (FM-M), owing to their multiple valence states. For the intermediate x values, the two distinct phases are expected to strongly compete with each other. With oxidation of SrCoO 2.5 , however, it has been conjectured that the magnetic transition is decoupled to the electronic phase transition, i.e., the AFM-to-FM transition occurs before the insulator-to-metal transition (IMT), which is still controversial. Here, we bridge the gap between the two-phase transitions by density-functional theory calculations combined with optical spectroscopy. We confirm that the IMT actually occurs concomitantly with the FM transition near the oxygen content x = 2.75. Strong charge-spin coupling drives the concurrent IMT and AFM-to-FM transition, which fosters the near room-T magnetic transition characteristic. Ultimately, our study demonstrates that SrCoO x is an intriguingly rare candidate for inducing coupled magnetic and electronic transition via fast and reversible redox reactions.

  5. Longitudinal Electron Bunch Diagnostics Using Coherent Transition Radiation

    CERN Document Server

    Mihalcea, Daniel; Happek, Uwe; Regis-Guy Piot, Philippe

    2005-01-01

    The longitudinal charge distribution of electron bunches in the Fermilab A0 photo-injector was determined by using the coherent transition radiation produced by electrons passing through a thin metallic foil. The auto-correlation of the transition radiation signal was measured with a Michelson type interferometer. The response function of the interferometer was determined from measured and simulated power spectra for low electron bunch charge and maximum longitudinal compression. Kramers-Kroning technique was used to determine longitudinal charge distribution. Measurements were performed for electron bunch lengths in the range from 0.3 to 2 ps (rms).

  6. Singlet Ground State Magnetism:

    DEFF Research Database (Denmark)

    Loidl, A.; Knorr, K.; Kjems, Jørgen

    1979-01-01

    The magneticGamma 1 –Gamma 4 exciton of the singlet ground state system TbP has been studied by inelastic neutron scattering above the antiferromagnetic ordering temperature. Considerable dispersion and a pronounced splitting was found in the [100] and [110] directions. Both the band width...

  7. Transition to H-mode by energetic electrons

    International Nuclear Information System (INIS)

    Itoh, Kimitaka; Itoh, Sanae.

    1992-07-01

    Effect of the electron loss due to the toroidal ripple on an H-mode transition is studied. When energetic electrons exist in tokamaks, e.g., in the case of the current drive by lower hybrid (LH) waves, the edge electric field can show the bifurcation to the more positive value. In this state, both the electron loss and ion loss (such as loss cone loss) are reduced. The criterion for the transition is derived. Comparison with H-mode in JT-60 LH plasma shows a qualitative agreement. (author)

  8. Communication: Electronic flux induced by crossing the transition state

    Science.gov (United States)

    Jia, Dongming; Manz, Jörn; Yang, Yonggang

    2018-01-01

    We present a new effect of chemical reactions, e.g., isomerizations, that occurs when the reactants pass along the transition state, on the way to products. It is based on the well-known fact that at the transition state, the electronic structure of one isomer changes to the other. We discover that this switch of electronic structure causes a strong electronic flux that is well distinguishable from the usual flux of electrons that travel with the nuclei. As a simple but clear example, the effect is demonstrated here for bond length isomerization of Na2 (21Σu+), with adiabatic crossing the barrier between the inner and outer wells of the double minimum potential that support different "Rydberg" and "ionic" type electronic structures, respectively.

  9. From quantum transitions to electronic motions

    Science.gov (United States)

    Krausz, Ferenc

    2017-01-01

    Laser spectroscopy and chromoscopy permit precision measurement of quantum transitions and captures atomic-scale dynamics, respectively. Frequency- and time-domain metrology ranks among the supreme laser disciplines in fundamental science. For decades, these fields evolved independently, without interaction and synergy between them. This has changed profoundly with controlling the position of the equidistant frequency spikes of a mode-locked laser oscillator. By the self-referencing technique invented by Theodor Hänsch, the comb can be coherently linked to microwaves and used for precision measurements of energy differences between quantum states. The resultant optical frequency synthesis has revolutionized precision spectroscopy. Locking the comb lines to the resonator round-trip frequency by the same approach has given rise to laser pulses with controlled field oscillations. This article reviews, from a personal perspective, how the bridge between frequency- and time-resolved metrology emerged on the turn of the millennium and how synthesized several-cycle laser fields have been instrumental in establishing the basic tools and techniques for attosecond science.

  10. Electronic and thermodynamic properties of transition metal elements and compounds

    International Nuclear Information System (INIS)

    Haeglund, J.

    1993-01-01

    This thesis focuses on the use of band-structure calculations for studying thermodynamic properties of solids. We discuss 3d-, 4d- and 5d-transition metal carbides and nitrides. Through a detailed comparison between theoretical and experimental results, we draw conclusions on the character of the atomic bonds in these materials. We show how electronic structure calculations can be used to give accurate predictions for bonding energies. Part of the thesis is devoted to the application of the generalized gradient approximation in electronic structure calculations on transition metals. For structures with vibrational disorder, we present a method for calculating averaged phonon frequencies without using empirical information. For magnetic excitations, we show how a combined use of theoretical results and experimental data can yield information on magnetic fluctuations at high temperatures. The main results in the thesis are: Apart for an almost constant shift, theoretically calculated bonding energies for transition metal carbides and nitrides agree with experimental data or with values from analysis of thermochemical information. The electronic spectrum of transition metal carbides and nitrides can be separated into bonding, antibonding and nonbonding electronic states. The lowest enthalpy of formation for substoichiometric vanadium carbide VC 1-X at zero temperature and pressure occurs for a structure containing vacancies (x not equal to 0). The generalized gradient approximation improves theoretical calculated cohesive energies for 3d-transition metals. Magnetic phase transitions are sensitive to the description of exchange-correlation effects in electronic structure calculations. Trends in Debye temperatures can be successfully analysed in electronic structure calculations on disordered lattices. For the elements, there is a clear dependence on the crystal structure (e.g., bcc, fcc or hcp). Chromium has fluctuating local magnetic moments at temperatures well above

  11. Correlated electron pseudopotentials for 3d-transition metals

    International Nuclear Information System (INIS)

    Trail, J. R.; Needs, R. J.

    2015-01-01

    A recently published correlated electron pseudopotentials (CEPPs) method has been adapted for application to the 3d-transition metals, and to include relativistic effects. New CEPPs are reported for the atoms Sc − Fe, constructed from atomic quantum chemical calculations that include an accurate description of correlated electrons. Dissociation energies, molecular geometries, and zero-point vibrational energies of small molecules are compared with all electron results, with all quantities evaluated using coupled cluster singles doubles and triples calculations. The CEPPs give better results in the correlated-electron calculations than Hartree-Fock-based pseudopotentials available in the literature

  12. Sheath structure transition controlled by secondary electron emission

    Science.gov (United States)

    Schweigert, I. V.; Langendorf, S. J.; Walker, M. L. R.; Keidar, M.

    2015-04-01

    In particle-in-cell Monte Carlo collision (PIC MCC) simulations and in an experiment we study sheath formation over an emissive floating Al2O3 plate in a direct current discharge plasma at argon gas pressure 10-4 Torr. The discharge glow is maintained by the beam electrons emitted from a negatively biased hot cathode. We observe three types of sheaths near the floating emissive plate and the transition between them is driven by changing the negative bias. The Debye sheath appears at lower voltages, when secondary electron emission is negligible. With increasing applied voltage, secondary electron emission switches on and a first transition to a new sheath type, beam electron emission (BEE), takes place. For the first time we find this specific regime of sheath operation near the floating emissive surface. In this regime, the potential drop over the plate sheath is about four times larger than the temperature of plasma electrons. The virtual cathode appears near the emissive plate and its modification helps to maintain the BEE regime within some voltage range. Further increase of the applied voltage U initiates the second smooth transition to the plasma electron emission sheath regime and the ratio Δφs/Te tends to unity with increasing U. The oscillatory behavior of the emissive sheath is analyzed in PIC MCC simulations. A plasmoid of slow electrons is formed near the plate and transported to the bulk plasma periodically with a frequency of about 25 kHz.

  13. Effect of electron-electron collisions on the phase transition and kinetics of nonequilibrium superconductors

    International Nuclear Information System (INIS)

    Elesin, V.F.; Kashurnikov, V.A.; Kondrashov, V.E.; Shamraev, B.N.

    1983-01-01

    An explicit expression is obtained for the distribution function of excess quasiparticles, taking into account electron-electron collisions in nonequilibrium superconductors. It is shown that the character of the phase transition may change at a definite ratio of the electron-electron and electron-phonon interaction constants: the dependence of the order parameter on the power of the source becomes single-valued. In addition, diffusion instability and paramagnetism of the superconductors arise. The multiplication factor of the excess quasiparticles due to electron-electron collisions and to reabsorption of phonons is calculated

  14. Optical detection of singlet oxygen from single cells

    DEFF Research Database (Denmark)

    Snyder, John; Skovsen, Esben; Lambert, John D. C.

    2006-01-01

    The lowest excited electronic state of molecular oxygen, singlet molecular oxygen, O2(a 1g), is a reactive species involved in many chemical and biological processes. To better understand the roles played by singlet oxygen in biological systems, particularly at the sub-cellular level, optical tools...... including across the cell membrane into the extracellular environment. On one hand, these results demonstrate that the behavior of singlet oxygen in an intact cell can be significantly different from that inferred from model bulk studies. More generally, these results provide a new perspective...

  15. 77 FR 47692 - Notice of Transportation Services' Transition From Paper to Electronic Fare Media Comments...

    Science.gov (United States)

    2012-08-09

    ... and effective electronic fare media transition to its participating transit benefit agencies... New Program Distribution Methodology for Transit Benefits This section presents a summary of the..., 2012 on TRANServe's adoption of a new program distribution methodology for transit benefits and...

  16. Spin delocalization phase transition in a correlated electrons model

    International Nuclear Information System (INIS)

    Huerta, L.

    1990-11-01

    In a simplified one-site model for correlated electrons systems we show the existence of a phase transition corresponding to spin delocalization. The system becomes a solvable model and zero-dimensional functional techniques are used. (author). 7 refs, 3 figs

  17. Ultrafast Hot Electron Induced Phase Transitions in Vanadium Dioxide

    Directory of Open Access Journals (Sweden)

    Haglund R. F.

    2013-03-01

    Full Text Available The Au/Cr/VO2/Si system was investigated in pump–probe experiments. Hot-electrons generated in the Au were found to penetrate into the underlying VO2 and couple with its lattice inducing a semiconductor-to-metal phase transition in ~2 picoseconds.

  18. Singlets of fermionic gauge symmetries

    NARCIS (Netherlands)

    Bergshoeff, E.A.; Kallosh, R.E.; Rahmanov, M.A.

    1989-01-01

    We investigate under which conditions singlets of fermionic gauge symmetries which are "square roots of gravity" can exist. Their existence is non-trivial because there are no fields neutral in gravity. We tabulate several examples of singlets of global and local supersymmetry and κ-symmetry and

  19. Electron scattering by nuclei and transition charge densities

    International Nuclear Information System (INIS)

    Gul'karov, I.S.

    1988-01-01

    Transition charge densities for states of electric type, for nuclei with A≤40--50 as obtained from data on inelastic electron scattering, are studied. The formalism of electroexcitation of nuclei is considered, together with various models (macroscopic and microscopic) used to calculate form factors, transition charge densities, and the moments of these densities: B(Eλ) and R/sub λ/ . The macroscopic models are derived microscopically, and it is shown that the model-independent sum rules lead to the same transition densities as calculations based on various hydrodynamic models. The sum rules with and without allowance for the Skyrme exchange interaction are discussed. The results of the calculations are compared with the experimental form factors of electron scattering by nuclei from 12 C to 48 Ca with excitation in them of normal-parity states with I/sup π/ = 0 + , 1 - , 2 + , 3 - , 4 + , 5 - and T = 0. The model-independent transition charge densities for the weakly collectivized excitations differ strongly from the model-dependent densities. The influence of neutrons on the transition charge densities of the nuclear isotopes 16 /sup ,/ 18 O, 32 /sup ,/ 34 S, and 40 /sup ,/ 48 Ca is considered

  20. Electronic properties and phase transitions in low-dimensional semiconductors

    International Nuclear Information System (INIS)

    Panich, A M

    2008-01-01

    We present the first review of the current state of the literature on electronic properties and phase transitions in TlX and TlMX 2 (M = Ga, In; X = Se, S, Te) compounds. These chalcogenides belong to a family of the low-dimensional semiconductors possessing chain or layered structure. They are of significant interest because of their highly anisotropic properties, semi- and photoconductivity, nonlinear effects in their I-V characteristics (including a region of negative differential resistance), switching and memory effects, second harmonic optical generation, relaxor behavior and potential applications for optoelectronic devices. We review the crystal structure of TlX and TlMX 2 compounds, their transport properties under ambient conditions, experimental and theoretical studies of the electronic structure, transport properties and semiconductor-metal phase transitions under high pressure, and sequences of temperature-induced structural phase transitions with intermediate incommensurate states. The electronic nature of the ferroelectric phase transitions in the above-mentioned compounds, as well as relaxor behavior, nanodomains and possible occurrence of quantum dots in doped and irradiated crystals is discussed. (topical review)

  1. Mechanical and electronic properties of Janus monolayer transition metal dichalcogenides

    Science.gov (United States)

    Shi, Wenwu; Wang, Zhiguo

    2018-05-01

    The mechanical and electronic properties of Janus monolayer transition metal dichalcogenides MXY (M  =  Ti, Zr, Hf, V, Nb, Ta, Cr, Mo, W; X/Y  =  S, Se, Te) were investigated using density functional theory. Results show that breaking the out-of-plane structural symmetry can be used to tune the electronic and mechanical behavior of monolayer transition metal dichalcogenides. The band gaps of monolayer WXY and MoXY are in the ranges of 0.16–1.91 and 0.94–1.69 eV, respectively. A semiconductor to metallic phase transition occurred in Janus monolayer MXY (M  =  Ti, Zr and Hf). The monolayers MXY (M  =  V, Nb, Ta and Cr) show metallic characteristics, which show no dependence on the structural symmetry breaking. The mechanical properties of MXY depended on the composition. Monolayer MXY (M  =  Mo, Ti, Zr, Hf and W) showed brittle characteristic, whereas monolayer CrXY and VXY are with ductile characteristic. The in-plane stiffness of pristine and Janus monolayer MXY are in the range between 22 and 158 N m‑1. The tunable electronic and mechanical properties of these 2D materials would advance the development of ultra-sensitive detectors, nanogenerators, low-power electronics, and energy harvesting and electromechanical systems.

  2. Gaugino mass without singlets

    International Nuclear Information System (INIS)

    Giudice, Gian F.; Luty, Markus A.; Murayama, Hitoshi; Rattazzi, Riccardo

    1998-01-01

    In models with dynamical supersymmetry breaking in the hidden sector, the gaugino masses in the observable sector have been believed to be extremely suppressed (below 1 keV), unless there is a gauge singlet in the hidden sector with specific couplings to the observable sector gauge multiplets. We point out that there is a pure supergravity contribution to gaugino masses at the quantum level arising from the superconformal anomaly. Our results are valid to all orders in perturbation theory and are related to the ''exact'' beta functions for soft terms. There is also an anomaly contribution to the A terms proportional to the beta function of the corresponding Yukawa coupling. The gaugino masses are proportional to the corresponding gauge beta functions, and so do not satisfy the usual GUT relations

  3. Microscopic theory of singlet exciton fission. III. Crystalline pentacene

    International Nuclear Information System (INIS)

    Berkelbach, Timothy C.; Reichman, David R.; Hybertsen, Mark S.

    2014-01-01

    We extend our previous work on singlet exciton fission in isolated dimers to the case of crystalline materials, focusing on pentacene as a canonical and concrete example. We discuss the proper interpretation of the character of low-lying excited states of relevance to singlet fission. In particular, we consider a variety of metrics for measuring charge-transfer character, conclusively demonstrating significant charge-transfer character in the low-lying excited states. The impact of this electronic structure on the subsequent singlet fission dynamics is assessed by performing real-time master-equation calculations involving hundreds of quantum states. We make direct comparisons with experimental absorption spectra and singlet fission rates, finding good quantitative agreement in both cases, and we discuss the mechanistic distinctions that exist between small isolated aggregates and bulk systems

  4. Microscopic theory of singlet exciton fission. III. Crystalline pentacene

    Energy Technology Data Exchange (ETDEWEB)

    Berkelbach, Timothy C., E-mail: tcb2112@columbia.edu; Reichman, David R., E-mail: drr2103@columbia.edu [Department of Chemistry, Columbia University, 3000 Broadway, New York, New York 10027 (United States); Hybertsen, Mark S., E-mail: mhyberts@bnl.gov [Center for Functional Nanomaterials, Brookhaven National Laboratory, Upton, New York 11973-5000 (United States)

    2014-08-21

    We extend our previous work on singlet exciton fission in isolated dimers to the case of crystalline materials, focusing on pentacene as a canonical and concrete example. We discuss the proper interpretation of the character of low-lying excited states of relevance to singlet fission. In particular, we consider a variety of metrics for measuring charge-transfer character, conclusively demonstrating significant charge-transfer character in the low-lying excited states. The impact of this electronic structure on the subsequent singlet fission dynamics is assessed by performing real-time master-equation calculations involving hundreds of quantum states. We make direct comparisons with experimental absorption spectra and singlet fission rates, finding good quantitative agreement in both cases, and we discuss the mechanistic distinctions that exist between small isolated aggregates and bulk systems.

  5. Electron-doping by hydrogen in transition-metal dichalcogenides

    Science.gov (United States)

    Oh, Sehoon; Im, Seongil; Choi, Hyoung Joon

    Using first-principles calculations, we investigate the atomic and electronic structures of 2H-phase transition-metal dichalcogenides (TMDC), 2H-MX2, with and without defects, where M is Mo or W and X is S, Se or Te. We find that doping of atomic hydrogen on 2H-MX2 induces electron doping in the conduction band. To understand the mechanism of this electron doping, we analyze the electronic structures with and without impurities. We also calculate the diffusion energy barrier to discuss the spatial stability of the doping. Based on these results, we suggest a possible way to fabricate elaborately-patterned circuits by modulating the carrier type of 2H-MoTe2. We also discuss possible applications of this doping in designing nano-devices. This work was supported by NRF of Korea (Grant No. 2011-0018306) and KISTI supercomputing center (Project No. KSC-2016-C3-0052).

  6. Transition and Electron Impact Excitation Collision Rates for O III

    Science.gov (United States)

    Tayal, S. S.; Zatsarinny, O.

    2017-12-01

    Transition probabilities, electron excitation collision strengths, and rate coefficients for a large number of O III lines over a broad wavelength range, from the infrared to ultraviolet, have been reported. The collision strengths have been calculated in the close-coupling approximation using the B-spline Breit-Pauli R-matrix method. The multiconfiguration Hartree-Fock method in combination with B-spline expansions is employed for an accurate representation of the target wave functions. The close-coupling expansion contains 202 O2+ fine-structure levels of the 2{s}22{p}2,2s2{p}3, 2{p}4,2{s}22p3s,3p,3d, 4s,4p,4d,4f,5s, and 2s2{p}33s,3p,3d configurations. The effective collision strengths are obtained by averaging electron excitation collision strengths over a Maxwellian distribution of velocities at electron temperatures ranging from 100 to 100,000 K. The calculated effective collision strengths have been reported for the 20,302 transitions between all 202 fine-structure levels. There is an overall good agreement with the recent R-matrix calculations by Storey et al. for the transitions between all levels of the ground 2{s}22{p}2 configuration, but significant discrepancies have been found with Palay et al. for transitions to the 2{s}22{p}2 1 S 0 level. Line intensity ratios between the optical lines arising from the 2{s}22{p}2{}3{P}{0,1,2} - 1 D 2 transitions have been compared with other calculations and observations from the photoionized gaseous nebulae, and good agreement is found. The present calculations provide the most complete and accurate data sets, which should allow a more detailed treatment of the available measured spectra from different ground and space observatories.

  7. Triggering of 178Hfm2 by photoinduced electron transition

    Directory of Open Access Journals (Sweden)

    A. Ya. Dzyublik

    2013-03-01

    Full Text Available We considered the NEET (nuclear excitation by electron transition as a possible triggering mechanism of the isomer 178Hfm2 during ionization of the L3 atomic shell by x-rays. This isomer is assumed to be excited into an intermediate state by E1 electronic transition between M5 and L3 shells. Simple nonrelativistic formulas are derived for the NEET probability. The estimations show the probability to be less than the experimental data of [1] by one order of magnitude. The intermediate level is found to decay bypassing the isomeric level 16+, if the nucleus attributes a triaxial shape in the state and, besides, there exists a level 13- shifted with respect to 15- by 400 keV. We have shown also that the NEET cross section as a function of the energy of x-ray photons , has to accept constant value above the L photoionization threshold in contrast to narrow peak observed by [1].

  8. Matrix elements of the relativistic electron-transition operators

    International Nuclear Information System (INIS)

    Rudzikas, Z.B.; Slepcov, A.A.; Kickin, I.S.

    1976-01-01

    The formulas, which enable us to calculate the electric and magnetic multipole transition probabilities in relativistic approximation under various gauge conditions of the electromagnetic potential, are presented. The numerical values of the coefficients of the one-electron reduced matrix elements of the relativistic operators of the electric and magnetic dipole transitions between the configurations K 0 n 2 l 2 j 2 α 0 J 0 j 2 J--K 0 n 1 l 1 j 1 α 0 'J 0 'j 1 J', where K 0 represents any electronic configuration, having the quantum number of the total angular momentum 0 less than or equal to J 0 less than or equal to 8 (the step is 1 / 2 ), and 1 / 2 less than or equal to j 2 , j 1 less than or equal to 7 / 2 , are given

  9. Systematic design of active spaces for multi-reference calculations of singlet-triplet gaps of organic diradicals, with benchmarks against doubly electron-attached coupled-cluster data

    Science.gov (United States)

    Stoneburner, Samuel J.; Shen, Jun; Ajala, Adeayo O.; Piecuch, Piotr; Truhlar, Donald G.; Gagliardi, Laura

    2017-10-01

    Singlet-triplet gaps in diradical organic π-systems are of interest in many applications. In this study, we calculate them in a series of molecules, including cyclobutadiene and its derivatives and cyclopentadienyl cation, by using correlated participating orbitals within the complete active space (CAS) and restricted active space (RAS) self-consistent field frameworks, followed by second-order perturbation theory (CASPT2 and RASPT2). These calculations are evaluated by comparison with the results of doubly electron-attached (DEA) equation-of-motion (EOM) coupled-cluster (CC) calculations with up to 4-particle-2-hole (4p-2h) excitations. We find active spaces that can accurately reproduce the DEA-EOMCC(4p-2h) data while being small enough to be applicable to larger organic diradicals.

  10. Transition and synchrotron radiation produced by electrons and particle discrimination

    International Nuclear Information System (INIS)

    Merkel, B.; Repellin, J.-P.; Sauvage, G.; Chollet, J.C.; Dialinas, M.; Gaillard, J.-M.; Hrisoho, A.; Jean, P.

    1976-01-01

    Transition radiation from a radiator of 650 lithium foils has been studied in a multiwire proportional chamber filled with a Xenon-CO 2 mixture for two experimental configurations. With the chamber immediately after the radiator, particle discrimination comparable to those reported in the litterature (90% efficiency for electrons, 10% for hadrons) have been observed. With magnetic bending between the radiator and the xenon chamber typical efficiencies of 87% for electrons and less than 0.4% for hadrons have been measured. The discrimination obtained is at least a factor 20 better than for the more conventional configuration. In the latter case, synchrotron radiation has also been observed

  11. Recombinational laser employing electron transitions of diatomic molecules

    Energy Technology Data Exchange (ETDEWEB)

    Biriukov, A S; Prokhorov, A M; Shelepin, L A; Shirokov, N N

    1974-12-01

    Conditions are established for obtaining laser action in the visible and uv regions of the spectrum, using transitions between electronic states of diatomic molecules during recombination of a dissociated gas. The mechanism of population inversion was studied for the oxygen molecule, and gain estimates were obtained for laser action at a wavelength of 4881 A. The feasibility of laser action at other wavelengths was examined.

  12. Singlet Fission in Rubrene Derivatives: Impact of Molecular Packing

    KAUST Repository

    Sutton, Christopher

    2017-03-13

    We examine the properties of six recently synthesized rubrene derivatives (with substitutions on the side phenyl rings) that show vastly different crystal structures. In order to understand how packing in the solid state affects the excited states and couplings relevant for singlet fission, the lowest excited singlet (S), triplet (T), multiexciton (TT), and charge-transfer (CT) states of the rubrene derivatives are compared to known singlet fission materials [tetracene, pentacene, 5,12-diphenyltetracene (DPT), and rubrene itself]. While a small difference of less than 0.2 eV is calculated for the S and TT energies, a range of 0.50 to 1.2 eV in the CT energies and nearly 3 orders of magnitude in the electronic couplings are computed for the rubrene derivatives in their crystalline packings, which strongly affects the role of the CT state in facilitating SF. To rationalize experimental observations of singlet fission occurring in amorphous phases of rubrene, DPT, and tetracene, we use molecular dynamics (MD) simulations to assess the impact of molecular packing and orientations and to gain a better understanding of the parameters that control singlet fission in amorphous films compared to crystalline packings. The MD simulations point to a crystalline-like packing for thin films of tetracene; on the other hand, DPT, rubrene, and the rubrene derivatives all show various degrees of disorder with a number of sites that have larger electronic couplings than in the crystal, which can facilitate singlet fission in such thin films. Our analysis underlines the potential of these materials as promising candidates for singlet fission and helps understand how various structural motifs affect the critical parameters that control the ability of a system to undergo singlet fission.

  13. Search for Singlet Fission Chromophores

    Energy Technology Data Exchange (ETDEWEB)

    Havlas, Z.; Akdag, A.; Smith, M. B.; Dron, P.; Johnson, J. C.; Nozik, A. J.; Michl, J.

    2012-01-01

    Singlet fission, in which a singlet excited chromophore shares its energy with a ground-state neighbor and both end up in their triplet states, is of potential interest for solar cells. Only a handful of compounds, mostly alternant hydrocarbons, are known to perform efficiently. In view of the large number of conditions that a successful candidate for a practical cell has to meet, it appears desirable to extend the present list of high performers to additional classes of compounds. We have (i) identified design rules for new singlet fission chromophores and for their coupling to covalent dimers, (ii) synthesized them, and (iii) evaluated their performance as neat solids or covalent dimers.

  14. Electron transfer by excited benzoquinone anions: slow rates for two-electron transitions.

    Science.gov (United States)

    Zamadar, Matibur; Cook, Andrew R; Lewandowska-Andralojc, Anna; Holroyd, Richard; Jiang, Yan; Bikalis, Jin; Miller, John R

    2013-09-05

    Electron transfer (ET) rate constants from the lowest excited state of the radical anion of benzoquinone, BQ(-•)*, were measured in THF solution. Rate constants for bimolecular electron transfer reactions typically reach the diffusion-controlled limit when the free-energy change, ΔG°, reaches -0.3 eV. The rate constants for ET from BQ(-•)* are one-to-two decades smaller at this energy and do not reach the diffusion-controlled limit until -ΔG° is 1.5-2.0 eV. The rates are so slow probably because a second electron must also undergo a transition to make use of the energy of the excited state. Similarly, ET, from solvated electrons to neutral BQ to form the lowest excited state, is slow, while fast ET is observed at a higher excited state, which can be populated in a transition involving only one electron. A simple picture based on perturbation theory can roughly account for the control of electron transfer by the need for transition of a second electron. The picture also explains how extra driving force (-ΔG°) can restore fast rates of electron transfer.

  15. Electron-vibrational transitions under molecular ions collisions with slow electrons

    International Nuclear Information System (INIS)

    Andreev, E.A.

    1993-01-01

    A concept of a multichannel quantum defect is considered and basic theoretic ratios of inelastic collisional processes with the participation of molecular positive ions and slow electrons playing an important role both in atmospheric and laboratory plasma, are presented. The problem of scattering channel number limitation with the provision of S-matrix unique character is considered. Different models of electron rotation-vibrational connection under collision of two-atom molecular ions with slow electrons are analysed. Taking N 2 + as an example, a high efficiency of transitions between different electron states of a molecular ion is shown. 73 refs., 9 figs., 1 tab

  16. Intramolecular singlet-singlet energy transfer in antenna-substituted azoalkanes.

    Science.gov (United States)

    Pischel, Uwe; Huang, Fang; Nau, Werner M

    2004-03-01

    Two novel azoalkane bichromophores and related model compounds have been synthesised and photophysically characterised. Dimethylphenylsiloxy (DPSO) or dimethylnaphthylsiloxy (DNSO) serve as aromatic donor groups (antenna) and the azoalkane 2,3-diazabicyclo[2.2.2]oct-2-ene (DBO) as the acceptor. The UV spectral window of DBO (250-300 nm) allows selective excitation of the donor. Intramolecular singlet-singlet energy transfer to DBO is highly efficient and proceeds with quantum yields of 0.76 with DPSO and 0.99 with DNSO. The photophysical and spectral properties of the bichromophoric systems suggest that energy transfer occurs through diffusional approach of the donor and acceptor within a van der Waals contact at which the exchange mechanism is presumed to dominate. Furthermore, akin to the behaviour of electron-transfer systems in the Marcus inverted region, a rate of energy transfer 2.5 times slower was observed for the system with the more favourable energetics, i.e. singlet-singlet energy transfer from DPSO proceeded slower than from DNSO, although the process is more exergonic for DPSO (-142 kJ mol(-1) for DPSO versus-67 kJ mol(-1) for DNSO).

  17. Investigation of electronic transport properties of some liquid transition metals

    Science.gov (United States)

    Patel, H. P.; Sonvane, Y. A.; Thakor, P. B.

    2018-04-01

    We investigated electronic transport properties of some liquid transition metals (V, Cr, Mn, Fe, Co and Pt) using Ziman formalism. Our parameter free model potential which is realized on ionic and atomic radius has been incorporated with the Hard Sphere Yukawa (HSY) reference system to study the electronic transport properties like electrical resistivity (ρ), thermal conductivity (σ) and thermo electrical power (Q). The screening effect on aforesaid properties has been studied by using different screening functions. The correlations of our results and others data with in addition experimental values are profoundly promising to the researchers working in this field. Also, we conclude that our newly constructed parameter free model potential is capable to explain the aforesaid electronic transport properties.

  18. Phase stability and electronic structure of transition-metal aluminides

    International Nuclear Information System (INIS)

    Carlsson, A.E.

    1992-01-01

    This paper will describe the interplay between die electronic structure and structural energetics in simple, complex, and quasicrystalline Al-transition metal (T) intermetallics. The first example is the Ll 2 -DO 22 competition in Al 3 T compounds. Ab-initio electronic total-energy calculations reveal surprisingly large structural-energy differences, and show that the phase stability of both stoichiometric and ternary-substituted compounds correlates closely with a quasigap in the electronic density of states (DOS). Secondly, ab-initio calculations for the structural stability of the icosahedrally based Al 12 W structure reveal similar quasigap effects, and provide a simple physical explanation for the stability of the complex aluminide structures. Finally, parametrized tight-binding model calculations for the Al-Mn quasicrystal reveal a large spread in the local Mn DOS behavior, and support a two-site model for the quasicrystal's magnetic behavior

  19. Instantaneous nonvertical electronic transitions with shaped femtosecond laser pulses: Is it possible?

    DEFF Research Database (Denmark)

    Henriksen, Niels Engholm; Møller, Klaus Braagaard

    2003-01-01

    In molecular electronic transitions, a vertical transition can be induced by an ultrashort laser pulse. That is, a replica of the initial nuclear state-times the transition dipole moment of the electronic transition-can be created instantaneously (on the time scale of nuclear motion) in the excited...

  20. Lifetime measurements in transitional nuclei by fast electronic scintillation timing

    Science.gov (United States)

    Caprio, M. A.; Zamfir, N. V.; Casten, R. F.; Amro, H.; Barton, C. J.; Beausang, C. W.; Cooper, J. R.; Gürdal, G.; Hecht, A. A.; Hutter, C.; Krücken, R.; McCutchan, E. A.; Meyer, D. A.; Novak, J. R.; Pietralla, N.; Ressler, J. J.; Berant, Z.; Brenner, D. S.; Gill, R. L.; Regan, P. H.

    2002-10-01

    A new generation of experiments studying nuclei in spherical-deformed transition regions has been motivated by the introduction of innovative theoretical approaches to the treatment of these nuclei. The important structural signatures in the transition regions, beyond the basic yrast level properties, involve γ-ray transitions between low-spin, non-yrast levels, and so information on γ-ray branching ratios and absolute matrix elements (or level lifetimes) for these transitions is crucial. A fast electronic scintillation timing (FEST) system [H. Mach, R. L. Gill, and M. Moszyński, Nucl. Instrum. Methods A 280, 49 (1989)], making use of BaF2 and plastic scintillation detectors, has been implemented at the Yale Moving Tape Collector for the measurement of lifetimes of states populated in β^ decay. Experiments in the A100 (Pd, Ru) and A150 (Dy, Yb) regions have been carried out, and a few examples will be presented. Supported by the US DOE under grants and contracts DE-FG02-91ER-40609, DE-FG02-88ER-40417, and DE-AC02-98CH10886 and by the German DFG under grant Pi 393/1.

  1. Electron correlation influenced magnetic phase transitions in f-electron systems

    International Nuclear Information System (INIS)

    Frauenheim, T.; Ropke, G.

    1980-01-01

    The temperature-induced phase transition (on lowering the temperature) antiferromagnet-ferromagnet in the heavy rare earth and some of actinide compounds is qualitatively explained in the scope of a two-band Hubbard model and the more complex RKKY model as the result of electron correlation effects in the conduction bands. (orig.)

  2. 5th International Workshop on Desorption Induced by Electronic Transitions

    CERN Document Server

    Jennison, Dwight R; Stechel, Ellen B; DIET V; Desorption induced by electronic transitions

    1993-01-01

    This volume in the Springer Series on Surface Sciences presents a recent account of advances in the ever-broadening field of electron-and photon-stimulated sur­ face processes. As in previous volumes, these advances are presented as the proceedings of the International Workshop on Desorption Induced by Electronic Transitions; the fifth workshop (DIET V) was held in Taos, New Mexico, April 1-4, 1992. It will be abundantly clear to the reader that "DIET" is not restricted to desorption, but has for several years included photochemistry, non-thermal surface modification, exciton self-trapping, and many other phenomena that are induced by electron or photon bombardment. However, most stimulated surface processes do share a common physics: initial electronic excitation, localization of the excitation, and conversion of electronic energy into nuclear kinetic energy. It is the rich variation of this theme which makes the field so interesting and fruitful. We have divided the book into eleven parts in orde...

  3. New strategies to produce and detect singlet oxygen in a cell

    DEFF Research Database (Denmark)

    Gollmer, Anita

    2012-01-01

    of the general methodology to generate and detect singlet oxygen is currently of great importance in order to better understand the roles played by singlet oxygen in photo-induced cell death. From a mechanistic perspective, experiments performed at the level of a single cell provide unique insight......Singlet oxygen, the first excited electronic state of molecular oxygen, plays a major role in oxygen-dependent photo-induced cell death. In such systems, singlet oxygen is generally produced in a photosensitized process wherein light is absorbed by a molecule (the so-called sensitizer) which......, and that is the perspective of this study. Although the direct optical detection of singlet oxygen by its near IR phosphorescence is the ideal way to monitor this species, it suffers from the problem of weak signal intensity. Fluorescent probes can be a more sensitive way to detect singlet oxygen. The photochemical behavior...

  4. Singlet and triplet polaron relaxation in doubly charged self-assembled quantum dots

    International Nuclear Information System (INIS)

    Grange, T; Zibik, E A; Ferreira, R; Bastard, G; Carpenter, B A; Phillips, P J; Stehr, D; Winnerl, S; Helm, M; Steer, M J; Hopkinson, M; Cockburn, J W; Skolnick, M S; Wilson, L R

    2007-01-01

    Polaron relaxation in self-assembled InAs/GaAs quantum dot samples containing 2 electrons per dot is studied using far-infrared, time-resolved pump-probe measurements for transitions between the s-like ground and p-like first excited conduction band states. Spin-flip transitions between singlet and triplet states are observed experimentally in the decay of the absorption bleaching, which shows a clear biexponential dependence. The initial fast decay (∼30 ps) is associated with the singlet polaron decay, while the decay component with the longer time constant (∼5 ns) corresponds to the excited state triplet lifetime. The results are explained by considering the intrinsic Dresselhaus spin-orbit interaction, which induces spin-flip transitions by acoustic phonon emission or phonon anharmonicity. We have calculated the spin-flip decay times, and good agreement is obtained between the experiment and the simulation of the pump-probe signal. Our results demonstrate the importance of spin-mixing effects for intraband energy relaxation in InAs/GaAs quantum dots

  5. Ion transition heights from topside electron density profiles

    International Nuclear Information System (INIS)

    Titheridge, J.E.

    1976-01-01

    Theoretical electron density profiles are calculated for the topside ionosphere to determine the major factors controlling the profile shape. Only the mean temperature, the vertical temperature gradient and the O + /H + ion transition height are important. Vertical proton fluxes alter the ion transition height but have no other effect on the profile shape. Diffusive equilibrium profiles including only these three effects fit observed profiles, at all latitudes, to within experimental accuracy. Values of plasma temperature, temperature gradient and ion transition height hsub(T) were determined by fitting theoretical models to 60,000 experimental profiles obtained from Alouette 1 ionograms, at latitudes of 75 0 S to 85 0 N near solar minimum. Inside the plasmasphere hsub(T) varies from about 500 km on winter nights to 850 km on summer days. Diurnal variations are caused primarily by the production and loss of O + in the ionosphere. The approximately constant winter night value of hsub(T) is close to the level for chemical equilibrium. In summer hsub(T) is always above the equilibrium level, giving a continual production of protons which travel along lines of force to aid in maintaining the conjugate winter night ionosphere. Outside the plasmasphere hsub(T) is 300 to 600 km above the equilibrium level at all times. This implies a continual near-limiting upwards flux of protons which persists down to latitudes of about 60 0 at night and 50 0 during the day. (author)

  6. Structural phase transition and electronic properties in samarium chalcogenides

    Energy Technology Data Exchange (ETDEWEB)

    Panwar, Y. S., E-mail: yspanwar2011@gmail.com [Department of Physics, Govt. New Science College Dewas-455001 (India); Aynyas, Mahendra [Department of Physics, C.S.A. Govt. P.G. College, Sehore, 466001 (India); Pataiya, J.; Sanyal, Sankar P. [Department of Physics, Barkatullah University, Bhopal, 462026 (India)

    2016-05-06

    The electronic structure and high pressure properties of samarium monochalcogenides SmS, SmSe and SmTe have been reported by using tight binding linear muffin-tin-orbital (TB-LMTO) method within the local density approximation (LDA). The total energy as a function of volume is evaluated. It is found that these monochalcogenides are stable in NaCl-type structure under ambient pressure. We predict a structural phase transition from NaCl-type (B{sub 1}-phase) structure to CsCl-type (B{sub 2}-type) structure for these compounds. Phase transition pressures were found to be 1.7, 4.4 and 6.6 GPa, for SmS, SmSe and SmTe respectively. Apart from this, the lattice parameter (a{sub 0}), bulk modulus (B{sub 0}), band structure (BS) and density of states (DOS) are calculated. From energy band diagram we observed that these compounds exhibit metallic character. The calculated values of equilibrium lattice parameter and phase transition pressure are in general good agreement with available data.

  7. Electronic self-organization in layered transition metal dichalcogenides

    Energy Technology Data Exchange (ETDEWEB)

    Ritschel, Tobias

    2015-10-30

    The interplay between different self-organized electronically ordered states and their relation to unconventional electronic properties like superconductivity constitutes one of the most exciting challenges of modern condensed matter physics. In the present thesis this issue is thoroughly investigated for the prototypical layered material 1T-TaS{sub 2} both experimentally and theoretically. At first the static charge density wave order in 1T-TaS{sub 2} is investigated as a function of pressure and temperature by means of X-ray diffraction. These data indeed reveal that the superconductivity in this material coexists with an inhomogeneous charge density wave on a macroscopic scale in real space. This result is fundamentally different from a previously proposed separation of superconducting and insulating regions in real space. Furthermore, the X-ray diffraction data uncover the important role of interlayer correlations in 1T-TaS{sub 2}. Based on the detailed insights into the charge density wave structure obtained by the X-ray diffraction experiments, density functional theory models are deduced in order to describe the electronic structure of 1T-TaS{sub 2} in the second part of this thesis. As opposed to most previous studies, these calculations take the three-dimensional character of the charge density wave into account. Indeed the electronic structure calculations uncover complex orbital textures, which are interwoven with the charge density wave order and cause dramatic differences in the electronic structure depending on the alignment of the orbitals between neighboring layers. Furthermore, it is demonstrated that these orbital-mediated effects provide a route to drive semiconductor-to-metal transitions with technologically pertinent gaps and on ultrafast timescales. These results are particularly relevant for the ongoing development of novel, miniaturized and ultrafast devices based on layered transition metal dichalcogenides. The discovery of orbital textures

  8. High-pressure electron-resonance studies of electronic, magnetic, and structural phase transitions. Progress report

    International Nuclear Information System (INIS)

    Pifer, J.H.; Croft, M.C.

    1983-01-01

    Research is described in development of a high-pressure electron-resonance probe capable of operating down to 1.5 0 K temperatures. The apparatus has been used to measure the EPR of a sample of DPPH at room temperature and zero pressure. EPR has been used to measure valence field instabilities in alloy systems. Studies have been done on metal-insulator transitions at high pressure, and are briefly described

  9. Singlet Oxygen at the Laundromat

    Science.gov (United States)

    Keeports, David

    1995-09-01

    Singlet molecular oxygen is an interesting molecule both visually and theoretically, since its red chemiluminescence can be analyzed by the application of simple molecular orbital theory. It can be produced from the reaction of hydrogen peroxide from either chlorine gas or hypochlorite ion from household bleach. Here we demostrate how to produce it using simple laundry cleansers.

  10. Astrophysical constraints on singlet scalars at LHC

    Science.gov (United States)

    Hertzberg, Mark P.; Masoumi, Ali

    2017-04-01

    We consider the viability of new heavy gauge singlet scalar particles at colliders such as the LHC . Our original motivation for this study came from the possibility of a new heavy particle of mass ~ TeV decaying significantly into two photons at colliders, such as LHC, but our analysis applies more broadly. We show that there are significant constraints from astrophysics and cosmology on the simplest UV complete models that incorporate such new particles and its associated collider signal. The simplest and most obvious UV complete model that incorporates such signals is that it arises from a new singlet scalar (or pseudo-scalar) coupled to a new electrically charged and colored heavy fermion. Here we show that these new fermions (and anti-fermions) would be produced in the early universe, then form new color singlet heavy mesons with light quarks, obtain a non-negligible freeze-out abundance, and remain in kinetic equilibrium until decoupling. These heavy mesons possess interesting phenomenology, dependent on their charge, including forming new bound states with electrons and protons. We show that a significant number of these heavy states would survive for the age of the universe and an appreciable number would eventually be contained within the earth and solar system. We show that this leads to detectable consequences, including the production of highly energetic events from annihilations on earth, new spectral lines, and, spectacularly, the destabilization of stars. The lack of detection of these consequences rules out such simple UV completions, putting pressure on the viability of such new particles at LHC . To incorporate such a scalar would require either much more complicated UV completions or even further new physics that provides a decay channel for the associated fermion.

  11. Astrophysical constraints on singlet scalars at LHC

    Energy Technology Data Exchange (ETDEWEB)

    Hertzberg, Mark P.; Masoumi, Ali, E-mail: mark.hertzberg@tufts.edu, E-mail: ali@cosmos.phy.tufts.edu [Institute of Cosmology, Department of Physics and Astronomy, Tufts University, Medford, MA 02155 (United States)

    2017-04-01

    We consider the viability of new heavy gauge singlet scalar particles at colliders such as the LHC . Our original motivation for this study came from the possibility of a new heavy particle of mass ∼ TeV decaying significantly into two photons at colliders, such as LHC, but our analysis applies more broadly. We show that there are significant constraints from astrophysics and cosmology on the simplest UV complete models that incorporate such new particles and its associated collider signal. The simplest and most obvious UV complete model that incorporates such signals is that it arises from a new singlet scalar (or pseudo-scalar) coupled to a new electrically charged and colored heavy fermion. Here we show that these new fermions (and anti-fermions) would be produced in the early universe, then form new color singlet heavy mesons with light quarks, obtain a non-negligible freeze-out abundance, and remain in kinetic equilibrium until decoupling. These heavy mesons possess interesting phenomenology, dependent on their charge, including forming new bound states with electrons and protons. We show that a significant number of these heavy states would survive for the age of the universe and an appreciable number would eventually be contained within the earth and solar system. We show that this leads to detectable consequences, including the production of highly energetic events from annihilations on earth, new spectral lines, and, spectacularly, the destabilization of stars. The lack of detection of these consequences rules out such simple UV completions, putting pressure on the viability of such new particles at LHC . To incorporate such a scalar would require either much more complicated UV completions or even further new physics that provides a decay channel for the associated fermion.

  12. Quantum and Statistical Mechanics Applied to Singlet Carbenes, Pericyclic Reactions, and Condensed Phase Phenomena

    Science.gov (United States)

    Evanseck, Jeffrey Donald

    The completed research covers a broad range of theoretical applications in organic chemistry. It is divided into three chapters which covers the chemistry of singlet carbenes (Chapter 1), substituent effects in pericyclic rearrangements (Chapter 2), and the effects of solvent on the reactivity of organic reactions (Chapter 3). The selectivity between 1,2- and 1,4-intramolecular additions to restricted diene systems has been investigated. A decrease in activation energy for the intramolecular cycloaddition is noted for systems which approach the idealized geometry found with intermolecular addition of carbenes to olefins. Direct substitution at the carbene site dramatically effects the predicted activation barriers for 1,2-hydrogen shifts. An excellent correlation between the activation energy and a substituents sigma_sp {rm R}{rm o} parameters has been demonstrated. The long standing problem of orbital alignment influences on the selectivity of 1,2-hydrogen arrangements shows significant geometric distortions, yet has little influence on the rates of singlet alkylcarbene rearrangements. The exo-selectivities observed for 1,2-shifts in rigid systems are explained by torsional and steric interactions which develop in the transition structures. Substituent effects on pericyclic reactions have been computed for several conrotatory and disrotatory electrocyclizations. The six-electron disrotatory electrocyclization of 1-substituted hexatrienes displays a strong electronic component in determining stereoselectivity, despite incredible steric interference. The eight-electron conrotatory electrocyclization transition structure of 1-substituted octatetraene has an unusual helical transition structure which does not differentiate between substituent position. The effects of solvents on the acidity differences between E and Z esters has supplemented earlier ab initio quantum mechanical results on the enhanced acidity of Meldrum's acid. Monte Carlo simulations predict a

  13. Hydrogen collisions with transition metal surfaces: Universal electronically nonadiabatic adsorption

    Science.gov (United States)

    Dorenkamp, Yvonne; Jiang, Hongyan; Köckert, Hansjochen; Hertl, Nils; Kammler, Marvin; Janke, Svenja M.; Kandratsenka, Alexander; Wodtke, Alec M.; Bünermann, Oliver

    2018-01-01

    Inelastic scattering of H and D atoms from the (111) surfaces of six fcc transition metals (Au, Pt, Ag, Pd, Cu, and Ni) was investigated, and in each case, excitation of electron-hole pairs dominates the inelasticity. The results are very similar for all six metals. Differences in the average kinetic energy losses between metals can mainly be attributed to different efficiencies in the coupling to phonons due to the different masses of the metal atoms. The experimental observations can be reproduced by molecular dynamics simulations based on full-dimensional potential energy surfaces and including electronic excitations by using electronic friction in the local density friction approximation. The determining factors for the energy loss are the electron density at the surface, which is similar for all six metals, and the mass ratio between the impinging atoms and the surface atoms. Details of the electronic structure of the metal do not play a significant role. The experimentally validated simulations are used to explore sticking over a wide range of incidence conditions. We find that the sticking probability increases for H and D collisions near normal incidence—consistent with a previously reported penetration-resurfacing mechanism. The sticking probability for H or D on any of these metals may be represented as a simple function of the incidence energy, Ein, metal atom mass, M, and incidence angle, 𝜗i n. S =(S0+a ṡEi n+b ṡM ) *(1 -h (𝜗i n-c ) (1 -cos(𝜗 i n-c ) d ṡh (Ei n-e ) (Ei n-e ) ) ) , where h is the Heaviside step function and for H, S0 = 1.081, a = -0.125 eV-1, b =-8.40 ṡ1 0-4 u-1, c = 28.88°, d = 1.166 eV-1, and e = 0.442 eV; whereas for D, S0 = 1.120, a = -0.124 eV-1, b =-1.20 ṡ1 0-3 u-1, c = 28.62°, d = 1.196 eV-1, and e = 0.474 eV.

  14. Free-Free Transitions of the e-H System Inside a Dense Plasma Irradiated by a Laser Field at Very Low Incident-Electron Energies

    Science.gov (United States)

    Bhatia, A. K.; Sinha, C.

    2012-01-01

    The free-free transition is studied for an electron-hydrogen atom in ground state when a low-energy electron (external) is injected into hydrogenic plasma in the presence of an external homogenous, monochromatic, and linearly polarized laser field. The effect of plasma screening is considered in the Debye-Huckel approximation. The calculations are performed in the soft photon limit. The incident electron is considered to be dressed by the laser field in a nonperturbative manner by choosing the Volkov solutions in both the initial and final channels. The space part of the scattering wave function for the electron is solved numerically by taking into account the electron exchange. The laser-assisted differential and total cross sections are calculated for single-photon absorption or emission and no-photon exchange in the soft photon limit, the laser intensity being much less than the atomic field intensity. The calculations have been carried out for various values of Debye parameter, ranging from 0.005 to 0.12. A strong suppression is noted in the laser-assisted cross sections as compared to the field-free situation. A significant difference is noted for the singlet and triplet cross sections. The suppression is much more in the triplet states.

  15. Complex singlet extension of the standard model

    International Nuclear Information System (INIS)

    Barger, Vernon; McCaskey, Mathew; Langacker, Paul; Ramsey-Musolf, Michael; Shaughnessy, Gabe

    2009-01-01

    We analyze a simple extension of the standard model (SM) obtained by adding a complex singlet to the scalar sector (cxSM). We show that the cxSM can contain one or two viable cold dark matter candidates and analyze the conditions on the parameters of the scalar potential that yield the observed relic density. When the cxSM potential contains a global U(1) symmetry that is both softly and spontaneously broken, it contains both a viable dark matter candidate and the ingredients necessary for a strong first order electroweak phase transition as needed for electroweak baryogenesis. We also study the implications of the model for discovery of a Higgs boson at the Large Hadron Collider.

  16. Electronic specific heat of transition metal carbides; Chaleur specifique electronique de carbures de metaux de transition

    Energy Technology Data Exchange (ETDEWEB)

    Conte, R [Commissariat a l' Energie Atomique, Fontenay-aux-Roses (France). Centre d' Etudes Nucleaires

    1964-07-15

    The experimental results that make it possible to define the band structure of transition metal carbides having an NaCI structure are still very few. We have measured the electronic specific heat of some of these carbides of varying electronic concentration (TiC, either stoichiometric or non-stoichiometric, TaC and mixed (Ti, Ta) - C). We give the main characteristics (metallography, resistivity, X-rays) of our samples and we describe the low temperature specific heat apparatus which has been built. In one of these we use helium as the exchange gas. The other is set up with a mechanical contact. The two use a germanium probe for thermometer. The measurement of the temperature using this probe is described, as well as the various measurement devices. The results are presented in the form of a rigid band model and show that the density of the states at the Fermi level has a minimum in the neighbourhood of the group IV carbides. (author) [French] Les donnees experimentales permettant de preciser la structure de bandes des carbures de metaux de transition de structure NaCI sont encore peu.nombreuses. Nous avons mesure la chaleur specifique electronique de certains de ces carbures, de differentes concentrations electroniques (TiC stoechiometrique ou non, TaC et mixtes (Ti, Ta) - C). Nous donnons les principales caracteristiques (metallographie, resistivite, rayon X), de nos echantillons, et nous decrivons l'appareillage de chaleur specifique a basse temperature realise. Dans l'un nous utilisons l'helium comme gaz d'echange. L'autre est monte avec un contact mecanique. Les deux utilisent une sonde au germanium comme thermometre. La mesure de la resistance de cette sonde est decrite, ainsi que les differents montages de mesure. Les resultats, presentes dans un modele de bande rigide, font apparaitre que la densite des etats au niveau de Fermi presente un minimum au voisinage des carbures du groupe IV. (auteur)

  17. Modeling temperature dependent singlet exciton dynamics in multilayered organic nanofibers

    Science.gov (United States)

    de Sousa, Leonardo Evaristo; de Oliveira Neto, Pedro Henrique; Kjelstrup-Hansen, Jakob; da Silva Filho, Demétrio Antônio

    2018-05-01

    Organic nanofibers have shown potential for application in optoelectronic devices because of the tunability of their optical properties. These properties are influenced by the electronic structure of the molecules that compose the nanofibers and also by the behavior of the excitons generated in the material. Exciton diffusion by means of Förster resonance energy transfer is responsible, for instance, for the change with temperature of colors in the light emitted by systems composed of different types of nanofibers. To study in detail this mechanism, we model temperature dependent singlet exciton dynamics in multilayered organic nanofibers. By simulating absorption and emission spectra, the possible Förster transitions are identified. Then, a kinetic Monte Carlo model is employed in combination with a genetic algorithm to theoretically reproduce time-resolved photoluminescence measurements for several temperatures. This procedure allows for the obtainment of different information regarding exciton diffusion in such a system, including temperature effects on the Förster transfer efficiency and the activation energy of the Förster mechanism. The method is general and may be employed for different systems where exciton diffusion plays a role.

  18. Unified model for singlet fission within a non-conjugated covalent pentacene dimer

    Science.gov (United States)

    Basel, Bettina S.; Zirzlmeier, Johannes; Hetzer, Constantin; Phelan, Brian T.; Krzyaniak, Matthew D.; Reddy, S. Rajagopala; Coto, Pedro B.; Horwitz, Noah E.; Young, Ryan M.; White, Fraser J.; Hampel, Frank; Clark, Timothy; Thoss, Michael; Tykwinski, Rik R.; Wasielewski, Michael R.; Guldi, Dirk M.

    2017-01-01

    When molecular dimers, crystalline films or molecular aggregates absorb a photon to produce a singlet exciton, spin-allowed singlet fission may produce two triplet excitons that can be used to generate two electron–hole pairs, leading to a predicted ∼50% enhancement in maximum solar cell performance. The singlet fission mechanism is still not well understood. Here we report on the use of time-resolved optical and electron paramagnetic resonance spectroscopy to probe singlet fission in a pentacene dimer linked by a non-conjugated spacer. We observe the key intermediates in the singlet fission process, including the formation and decay of a quintet state that precedes formation of the pentacene triplet excitons. Using these combined data, we develop a single kinetic model that describes the data over seven temporal orders of magnitude both at room and cryogenic temperatures. PMID:28516916

  19. Femtosecond stimulated Raman evidence for charge-transfer character in pentacene singlet fission.

    Science.gov (United States)

    Hart, Stephanie M; Silva, W Ruchira; Frontiera, Renee R

    2018-02-07

    Singlet fission is a spin-allowed process in which an excited singlet state evolves into two triplet states. We use femtosecond stimulated Raman spectroscopy, an ultrafast vibrational technique, to follow the molecular structural evolution during singlet fission in order to determine the mechanism of this process. In crystalline pentacene, we observe the formation of an intermediate characterized by pairs of excited state peaks that are red- and blue-shifted relative to the ground state features. We hypothesize that these features arise from the formation of cationic and anionic species due to partial transfer of electron density from one pentacene molecule to a neighboring molecule. These observations provide experimental evidence for the role of states with significant charge-transfer character which facilitate the singlet fission process in pentacene. Our work both provides new insight into the singlet fission mechanism in pentacene and demonstrates the utility of structurally-sensitive time-resolved spectroscopic techniques in monitoring ultrafast processes.

  20. Pressure induced phase transition behaviour in -electron based ...

    Indian Academy of Sciences (India)

    The present review on the high pressure phase transition behaviour of ... For instance, closing of energy gaps lead to metal–insulator transitions [4], shift in energy ... systematic study of the pressure induced structural sequences has become ...

  1. (Electronic structure and reactivities of transition metal clusters)

    Energy Technology Data Exchange (ETDEWEB)

    1992-01-01

    The following are reported: theoretical calculations (configuration interaction, relativistic effective core potentials, polyatomics, CASSCF); proposed theoretical studies (clusters of Cu, Ag, Au, Ni, Pt, Pd, Rh, Ir, Os, Ru; transition metal cluster ions; transition metal carbide clusters; bimetallic mixed transition metal clusters); reactivity studies on transition metal clusters (reactivity with H{sub 2}, C{sub 2}H{sub 4}, hydrocarbons; NO and CO chemisorption on surfaces). Computer facilities and codes to be used, are described. 192 refs, 13 figs.

  2. 3rd International Workshop on Desorption Induced by Electronic Transitions

    CERN Document Server

    Knotek, Michael

    1988-01-01

    These proceedings are the result of the third international workshop on Desorption Induced by Electronic Transitions, DIET III, which took place on Shelter Island, NY, May. 20-22, 1987. The work contained in this volume is an excellent summary of the current status of the field and should be a valuable reference text for both "seasoned" researchers and newcomers in the field of DIET. Based on the success of the meeting it seems clear that interest and enthusiasm in the field is strong. It is also apparent, from the many lively discussions during the meeting, that many unanswered questions (and controversies) remain to be solved. It was particularly pleasing to see many new participants from new and rapidly advancing fields, ranging from gas phase dynamics to semiconductor processing. The resulting cross-fertilization from these separate but related fields is playing an important role in helping us understand desorption processes at solid surfaces. In general, the topics covered during the course of the worksh...

  3. 2nd International Workshop on Desorption Induced by Electronic Transitions

    CERN Document Server

    Menzel, Dietrich

    1985-01-01

    The second workshop on Desorption Induced by Electronic Transitions (DIET II) took place October 15-17, 1984, in SchloB Elmau, Bavaria. DIET II, fol­ lowing the great success of DIET I (edited by N. H. Tolk, M. M. Traum, J. C. Tully, T. E. Madey and published in Springer Ser. Chem. Phys. , Vol. 24), again brought together over 60 workers in this exciting field. The "hard co­ re of experts" was essentially the same as in DIET I but the general overlap of participants between the two meetings was small. While DIET I had the function of an exposition of the status of the field DIET II focussed more on new developments. The main emphasis was again on the microscopic under­ standing of DIET but a number of side aspects and the application of DIET ideas to other fields such as sputtering, laser-induced desorption, fractu­ re, erosion, etc. were considered, too. New mechanisms and new refined expe­ rimental techniques were proposed and discussed at the meeting critically but with great enthusiasm. In addition t...

  4. Nuclear fission fragment excitation of electronic transition laser media

    International Nuclear Information System (INIS)

    Lorents, D.C.; McCusker, M.V.; Rhodes, C.K.

    1976-01-01

    The properties of high energy electronic transition lasers excited by fission fragments are expanded. Specific characteristics of the media including density, excitation rates, wavelength, kinetics, fissile material, scale size, and medium uniformity are assessed. The use of epithermal neutrons, homogeneously mixed fissile material, and special high cross section nuclear isotopes to optimize coupling of the energy to the medium are shown to be important considerations maximizing the scale size, energy deposition, and medium uniformity. A performance limit point of approximately 1000 J/l in approximately 100 μs pulses is established for a large class of systems operating in the near ultraviolet and visible spectral regions. It is demonstrated that e-beam excitation can be used to simulate nuclear pumping conditions to facilitate the search for candidate media. Experimental data for the kinetics of a XeF* laser operating in Ar/Xe/F 2 /UF 6 mixtures are given. These reactor-pumped systems are suitable for scaling to volumes on the order of (meters) 3

  5. Blinking fluorescence of single donor-acceptor pairs: important role of "dark'' states in resonance energy transfer via singlet levels.

    Science.gov (United States)

    Osad'ko, I S; Shchukina, A L

    2012-06-01

    The influence of triplet levels on Förster resonance energy transfer via singlet levels in donor-acceptor (D-A) pairs is studied. Four types of D-A pair are considered: (i) two-level donor and two-level acceptor, (ii) three-level donor and two-level acceptor, (iii) two-level donor and three-level acceptor, and (iv) three-level donor and three-level acceptor. If singlet-triplet transitions in a three-level acceptor molecule are ineffective, the energy transfer efficiency E=I_{A}/(I_{A}+I_{D}), where I_{D} and I_{A} are the average intensities of donor and acceptor fluorescence, can be described by the simple theoretical equation E(F)=FT_{D}/(1+FT_{D}). Here F is the rate of energy transfer, and T_{D} is the donor fluorescence lifetime. In accordance with the last equation, 100% of the donor electronic energy can be transferred to an acceptor molecule at FT_{D}≫1. However, if singlet-triplet transitions in a three-level acceptor molecule are effective, the energy transfer efficiency is described by another theoretical equation, E(F)=F[over ¯](F)T_{D}/[1+F[over ¯](F)T_{D}]. Here F[over ¯](F) is a function of F depending on singlet-triplet transitions in both donor and acceptor molecules. Expressions for the functions F[over ¯](F) are derived. In this case the energy transfer efficiency will be far from 100% even at FT_{D}≫1. The character of the intensity fluctuations of donor and acceptor fluorescence indicates which of the two equations for E(F) should be used to find the value of the rate F. Therefore, random time instants of photon emission in both donor and acceptor fluorescence are calculated by the Monte Carlo method for all four types of D-A pair. Theoretical expressions for start-stop correlators (waiting time distributions) in donor and acceptor fluorescence are derived. The probabilities w_{N}^{D}(t) and w_{N}^{A}(t) of finding N photons of donor and acceptor fluorescence in the time interval t are calculated for various values of the energy

  6. Free-Free Transitions of e-H System Inside a Dense Plasma Irradiated by a Laser Field at Very Low Incident Electron Energies

    Science.gov (United States)

    Bhatia, A. K.; Sinha, C.

    2012-01-01

    The free-free transition is studied for an electron-hydrogen in the ground state at low incident energies in the presence of an external homogenous, monochromatic, and linearly polarized laser-field inside a hot dense plasma.The effect of plasma screening is considered in the Debye-Huckel approximation. The calculations are performed in the soft photon limit, assuming that the plasma frequency is much higher than the laser frequency. The incident electron is considered to be dressed by the laser field in a nonperturbative manner by choosing the Volkov solutions in both the initial and final channels. The space part of the scattering wave function for the electron is solved numerically by taking into account the electron exchange. The laser-assisted differential and total cross sections are calculated for single-photon absorption /emission and no photon exchange in the soft photon limit, the laser intensity being much less than the atomic field intensity. The calculations have been carried out for various values of Debye parameter, ranging from 0.005 to 0.12. A strong suppression is noted in the laser-assisted cross sections as compared to the field-free situation. A significant difference is noted for the singlet and triplet cross sections. The suppression is much more in the triplet states.

  7. Changing electronic density in sites of crystalline lattice under superconducting of phase transition

    International Nuclear Information System (INIS)

    Turaev, N.Yu.; Turaev, E.Yu.; Khuzhakulov, E.S.; Seregin, P.P.

    2006-01-01

    Results of electron density change calculations for sites of the one-dimensional Kronig-Penny lattice at the superconducting phase transition have been presented. The transition from normal state to super conducting one is accompanied by the rise of the electron density at the unit cell centre. It is agreement with Moessbauer spectroscopy data. (author)

  8. Transitions to improved core electron heat confinement in JT-II plasmas

    International Nuclear Information System (INIS)

    Estrada, T.; Medina, F.; Ascasibar, E.; Balbin, R.; Castejon, F.; Hidalgo, C.; Lopez-Bruna, D.; Petrov, S.

    2008-01-01

    Transitions to improved core electron heat confinement are triggered by low order rational magnetic surfaces in TJ-II ECH plasmas. Transitions triggered by the rational surface n=4/m=2 show an increase in the ion temperature synchronized with the increase in the electron temperature. SXR measurements demonstrate that, under certain circumstances, the rational surface positioned inside the plasma core region precedes and provides a trigger for the transition. (author)

  9. Observation of strongly forbidden solid effect dynamic nuclear polarization transitions via electron-electron double resonance detected NMR

    Energy Technology Data Exchange (ETDEWEB)

    Smith, Albert A.; Corzilius, Björn; Haze, Olesya; Swager, Timothy M.; Griffin, Robert G., E-mail: rgg@mit.edu [Department of Chemistry and Francis Bitter Magnet Laboratory, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139 (United States)

    2013-12-07

    We present electron paramagnetic resonance experiments for which solid effect dynamic nuclear polarization transitions were observed indirectly via polarization loss on the electron. This use of indirect observation allows characterization of the dynamic nuclear polarization (DNP) process close to the electron. Frequency profiles of the electron-detected solid effect obtained using trityl radical showed intense saturation of the electron at the usual solid effect condition, which involves a single electron and nucleus. However, higher order solid effect transitions involving two, three, or four nuclei were also observed with surprising intensity, although these transitions did not lead to bulk nuclear polarization—suggesting that higher order transitions are important primarily in the transfer of polarization to nuclei nearby the electron. Similar results were obtained for the SA-BDPA radical where strong electron-nuclear couplings produced splittings in the spectrum of the indirectly observed solid effect conditions. Observation of high order solid effect transitions supports recent studies of the solid effect, and suggests that a multi-spin solid effect mechanism may play a major role in polarization transfer via DNP.

  10. Nuclear Excitation by Electronic Transition of U-235

    Energy Technology Data Exchange (ETDEWEB)

    Chodash, Perry Adam [Univ. of California, Berkeley, CA (United States)

    2015-07-14

    Nuclear excitation by electronic transition (NEET) is a rare nuclear excitation that is theorized to occur in numerous isotopes. One isotope in particular, 235U, has been studied several times over the past 40 years and NEET of 235U has never been conclusively observed. These past experiments generated con icting results with some experiments claiming to observe NEET of 235U and others setting limits for the NEET rate. This dissertation discusses the latest attempt to measure NEET of 235U. If NEET of 235U were to occur, 235mU would be created. 235mU decays by internal conversion with a decay energy of 76 eV and a half-life of 26 minutes. A pulsed Nd:YAG laser operating at 1064 nm with a pulse energy of 789 mJ and a pulse width of 9 ns was used to generate a uranium plasma. The plasma was captured on a catcher plate and electrons emitted from the catcher plate were accelerated and focused onto a microchannel plate detector. A decay of 26 minutes would suggest the creation of 235mU and the possibility that NEET occurred. However, measurements performed using a variety of uranium targets spanning depleted uranium up to 99.4% enriched uranium did not observe a 26 minute decay. Numerous other decays were observed with half-lives ranging from minutes up to hundreds of minutes. While NEET of 235U was not observed during this experiment, an upper limit for the NEET rate of 235U was determined. In addition, explanations for the con icting results from previous experiments are given. Based on the results of this experiment and the previous experiments looking for NEET of 235U, it is likely that NEET of 235U has never been observed.

  11. Strongly correlated electron systems and neutron scattering. Magnetism, superconductivity, structural phase transition

    Energy Technology Data Exchange (ETDEWEB)

    Katano, Susumu [Japan Atomic Energy Research Inst., Tokai, Ibaraki (Japan). Tokai Research Establishment

    1998-03-01

    Neutron scattering experiments in our group on strongly correlated electron systems are reviewed Metal-insulator transitions caused by structural phase transitions in (La{sub 1-x}Sr{sub x}) MnO{sub 3}, a novel magnetic transition in the CeP compound, correlations between antiferromagnetism and superconductivity in UPd{sub 2}Al{sub 3} and so forth are discussed. Here, in this note, the phase transition of Mn-oxides was mainly described. (author)

  12. Electron temperature measurements in lowdensity plasmas by helium spectroscopy

    International Nuclear Information System (INIS)

    Brenning, N.

    1977-09-01

    This method to use relative intensities of singlet and triplet lines of neutral helium to measure electron temperature in low-density plasmas is examined. Calculations from measured and theoretical data about transitions in neutral helium are carried out and compared to experimental results. It is found that relative intensities of singlet and triplet lines from neutral helium only can be used for TE determination in low-density, short-duration plasmas. The most important limiting processes are excitation from the metastable 2 3 S level and excitation transfer in collisions between electrons and excited helium atoms. An evaluation method is suggested, which minimizes the effect of these processes. (author)

  13. On the electron density localization in elemental cubic ceramic and FCC transition metals by means of a localized electrons detector.

    Science.gov (United States)

    Aray, Yosslen; Paredes, Ricardo; Álvarez, Luis Javier; Martiz, Alejandro

    2017-06-14

    The electron density localization in insulator and semiconductor elemental cubic materials with diamond structure, carbon, silicon, germanium, and tin, and good metallic conductors with face centered cubic structure such as α-Co, Ni, Cu, Rh, Pd, Ag, Ir, Pt, and Au, was studied using a localized electrons detector defined in the local moment representation. Our results clearly show an opposite pattern of the electron density localization for the cubic ceramic and transition metal materials. It was found that, for the elemental ceramic materials, the zone of low electron localization is very small and is mainly localized on the atomic basin edges. On the contrary, for the transition metals, there are low-valued localized electrons detector isocontours defining a zone of highly delocalized electrons that extends throughout the material. We have found that the best conductors are those in which the electron density at this low-value zone is the lowest.

  14. Baryogenesis in the two doublet and inert singlet extension of the Standard Model

    DEFF Research Database (Denmark)

    Alanne, Tommi; Kainulainen, Kimmo; Tuominen, Kimmo

    2016-01-01

    We investigate an extension of the Standard Model containing two Higgs doublets and a singlet scalar field (2HDSM). We show that the model can have a strongly first-order phase transition and give rise to the observed baryon asymmetry of the Universe, consistent with all experimental constraints...... with the critical temperature, Tn Tc, which can significantly alter the usual phase-transition pattern in 2HD models with Tn ≈ Tc. Furthermore, the singlet field can be the dark matter particle. However, in models with a strong first-order transition its abundance is typically but a thousandth of the observed dark...... matter abundance....

  15. Singlet oxygen reactions with flavonoids. A theoretical-experimental study.

    Science.gov (United States)

    Morales, Javier; Günther, Germán; Zanocco, Antonio L; Lemp, Else

    2012-01-01

    Detection of singlet oxygen emission, λ(max) = 1270 nm, following laser excitation and steady-state methods were employed to measure the total reaction rate constant, k(T), and the reactive reaction rate constant, k(r), for the reaction between singlet oxygen and several flavonoids. Values of k(T) determined in deuterated water, ranging from 2.4×10(7) M(-1) s(-1) to 13.4×10(7) M(-1) s(-1), for rutin and morin, respectively, and the values measured for k(r), ranging from 2.8×10(5) M(-1) s(-1) to 65.7×10(5) M(-1) s(-1) for kaempferol and morin, respectively, being epicatechin and catechin chemically unreactive. These results indicate that all the studied flavonoids are good quenchers of singlet oxygen and could be valuable antioxidants in systems under oxidative stress, in particular if a flavonoid-rich diet was previously consumed. Analysis of the dependence of rate constant values with molecular structure in terms of global descriptors and condensed Fukui functions, resulting from electronic structure calculations, supports the formation of a charge transfer exciplex in all studied reactions. The fraction of exciplex giving reaction products evolves through a hydroperoxide and/or an endoperoxide intermediate produced by singlet oxygen attack on the double bond of the ring C of the flavonoid.

  16. Singlet Oxygen Reactions with Flavonoids. A Theoretical – Experimental Study

    Science.gov (United States)

    Morales, Javier; Günther, Germán; Zanocco, Antonio L.; Lemp, Else

    2012-01-01

    Detection of singlet oxygen emission, λmax = 1270 nm, following laser excitation and steady-state methods were employed to measure the total reaction rate constant, kT, and the reactive reaction rate constant, kr, for the reaction between singlet oxygen and several flavonoids. Values of kT determined in deuterated water, ranging from 2.4×107 M−1s−1 to 13.4×107 M−1s−1, for rutin and morin, respectively, and the values measured for kr, ranging from 2.8×105 M−1s−1 to 65.7×105 M−1s−1 for kaempferol and morin, respectively, being epicatechin and catechin chemically unreactive. These results indicate that all the studied flavonoids are good quenchers of singlet oxygen and could be valuable antioxidants in systems under oxidative stress, in particular if a flavonoid-rich diet was previously consumed. Analysis of the dependence of rate constant values with molecular structure in terms of global descriptors and condensed Fukui functions, resulting from electronic structure calculations, supports the formation of a charge transfer exciplex in all studied reactions. The fraction of exciplex giving reaction products evolves through a hydroperoxide and/or an endoperoxide intermediate produced by singlet oxygen attack on the double bond of the ring C of the flavonoid. PMID:22802966

  17. Singlet oxygen reactions with flavonoids. A theoretical-experimental study.

    Directory of Open Access Journals (Sweden)

    Javier Morales

    Full Text Available Detection of singlet oxygen emission, λ(max = 1270 nm, following laser excitation and steady-state methods were employed to measure the total reaction rate constant, k(T, and the reactive reaction rate constant, k(r, for the reaction between singlet oxygen and several flavonoids. Values of k(T determined in deuterated water, ranging from 2.4×10(7 M(-1 s(-1 to 13.4×10(7 M(-1 s(-1, for rutin and morin, respectively, and the values measured for k(r, ranging from 2.8×10(5 M(-1 s(-1 to 65.7×10(5 M(-1 s(-1 for kaempferol and morin, respectively, being epicatechin and catechin chemically unreactive. These results indicate that all the studied flavonoids are good quenchers of singlet oxygen and could be valuable antioxidants in systems under oxidative stress, in particular if a flavonoid-rich diet was previously consumed. Analysis of the dependence of rate constant values with molecular structure in terms of global descriptors and condensed Fukui functions, resulting from electronic structure calculations, supports the formation of a charge transfer exciplex in all studied reactions. The fraction of exciplex giving reaction products evolves through a hydroperoxide and/or an endoperoxide intermediate produced by singlet oxygen attack on the double bond of the ring C of the flavonoid.

  18. Hot Electron Photoemission from Plasmonic Nanostructures: The Role of Surface Photoemission and Transition Absorption

    DEFF Research Database (Denmark)

    Babicheva, Viktoriia; Zhukovsky, Sergei; Ikhsanov, Renat Sh

    2015-01-01

    We study mechanisms of photoemission of hot electrons from plasmonic nanoparticles. We analyze the contribution of "transition absorption", i.e., loss of energy of electrons passing through the boundary between different materials, to the surface mechanism of photoemission. We calculate photoemis......We study mechanisms of photoemission of hot electrons from plasmonic nanoparticles. We analyze the contribution of "transition absorption", i.e., loss of energy of electrons passing through the boundary between different materials, to the surface mechanism of photoemission. We calculate...... photoemission rate and transition absorption for nanoparticles surrounded by various media with a broad range of permittivities and show that photoemission rate and transition absorption follow the same dependence on the permittivity. Thus, we conclude that transition absorption is responsible...

  19. Electronic computer prediction of properties of binary refractory transition metal compounds on the base of their simplificated electronic structure

    International Nuclear Information System (INIS)

    Kutolin, S.A.; Kotyukov, V.I.

    1979-01-01

    An attempt is made to obtain calculation equations of macroscopic physico-chemical properties of transition metal refractory compounds (density, melting temperature, Debye characteristic temperature, microhardness, standard formation enthalpy, thermo-emf) using the method of the regression analysis. Apart from the compound composition the argument of the regression equation is the distribution of electron bands of d-transition metals, created by the energy electron distribution in the simplified zone structure of transition metals and approximated by Chebishev polynoms, by the position of Fermi energy on the map of distribution of electron band energy depending upon the value of quasi-impulse, multiple to the first, second and third Brillouin zone for transition metals. The maximum relative error of the regressions obtained as compared with the literary data is 15-20 rel.%

  20. Electron-nuclear. gamma. transition spectrum of a nucleus in a multicharged atomic ion

    Energy Technology Data Exchange (ETDEWEB)

    Ivanov, L N; Letokhov, V S

    1987-08-01

    The nuclear emission of absorption spectrum of an atom possesses a set of electron satelites which are due to an alternation of the state of the electron shell. It is shown that the mechanism of formation of the satellites might be different for neutral atoms and high-charge ions. In the first case (loose electron shell) a ''shaking'' of the shell resulting from the interaction between the nucleus and ..gamma.. quantum is predominant. In the second case (rigid electron shell) the mechanism involves a direct interaction between the ..gamma.. quantum and electrons. The second mechanism is important in the case of dipole nuclear transitions and dominates at ..gamma.. quantum energies electron transition multiplicity do not pertain to the second mechanism. Consequently, the satellite spectrum is much enriched and transitions between the fine and hyperfine structure components, transitions and transitions which do not involve a change in the electron configuration can be considered. The relative intensities of the satellites are determined by the smallest parameter ..mu../sub p//sup 2lambda/ (lambda is the nuclear transition multipole order, ..mu../sub p/ approx. 12 ..pi.. is the relative proton mass and z the core mass). In the spectrum of the plasma source the electron satellites corresponding to the ..gamma.. quantum emission and absorption lines are not overlapped by the Doppler contour of the ..gamma.. line.

  1. Role of Sn impurity on electronic topological transitions in 122 Fe-based superconductors

    Energy Technology Data Exchange (ETDEWEB)

    Ghosh, Haranath, E-mail: hng@rrcat.gov.in [Homi Bhabha National Institute, Anushaktinagar, Mumbai 400 094 (India); Indus Synchrotrons Utilization Division, Raja Ramanna Centre for Advanced Technology, Indore 452013 (India); Sen, Smritijit [Homi Bhabha National Institute, Anushaktinagar, Mumbai 400 094 (India); Indus Synchrotrons Utilization Division, Raja Ramanna Centre for Advanced Technology, Indore 452013 (India)

    2016-08-25

    We show that only a few percentage of Sn doping at the Ba site on BaFe{sub 2}As{sub 2}, can cause electronic topological transition, namely, the Lifshitz transition. A hole like d{sub xy} band of Fe undergoes electron like transition due to 4% Sn doping. Lifshitz transition is found in BaFe{sub 2}As{sub 2} system around all the high symmetry points. Our detailed first principles simulation predicts absence of any Lifshitz transition in other 122 family compounds like SrFe{sub 2}As{sub 2}, CaFe{sub 2}As{sub 2} in agreement with experimental observations. This work bears practical significance due to the facts that a few percentage of Sn impurity is in-built in tin-flux grown single crystals method of synthesizing 122 materials and inter-relationship among the Lifshitz transition, magnetism and superconductivity. - Highlights: • Electronic topological transition due to Sn contamination in BaFe{sub 2}As{sub 2}. • Hole like Fe-d{sub xy} band converts into electron like in 3% Sn contaminated BaFe{sub 2}As{sub 2}. • Electron like Fe-d{sub xz}, d{sub yz} bands moves above Fermi Level at X,Y points. • No Lifshitz transition found in Sn-contaminated Sr-122, Ca-122 systems.

  2. Singlet exciton fission in polycrystalline pentacene: from photophysics toward devices.

    Science.gov (United States)

    Wilson, Mark W B; Rao, Akshay; Ehrler, Bruno; Friend, Richard H

    2013-06-18

    generated via singlet fission in pentacene can be dissociated at an interface with a suitable electron acceptor, such as fullerenes and infrared-absorbing inorganic semiconducting quantum dots. We highlight our recent reports of a pentacene/PbSe hybrid solar cell with a power conversion efficiency of 4.7% and of a pentacene/PbSe/amorphous silicon photovoltaic device. Although substantive challenges remain, both to better our understanding of the mechanism of singlet exciton fission and to optimize device performance, this realization of a solar cell where photocurrent is simultaneously contributed from a blue-absorbing fission-capable material and an infrared-absorbing conventional cell is an important step towards a dual-bandgap, single-junction, fission-enhanced photovoltaic device, which could one day surpass the Shockley-Queisser limit.

  3. Treatment of Electronic Energy Level Transition and Ionization Following the Particle-Based Chemistry Model

    Science.gov (United States)

    Liechty, Derek S.; Lewis, Mark

    2010-01-01

    A new method of treating electronic energy level transitions as well as linking ionization to electronic energy levels is proposed following the particle-based chemistry model of Bird. Although the use of electronic energy levels and ionization reactions in DSMC are not new ideas, the current method of selecting what level to transition to, how to reproduce transition rates, and the linking of the electronic energy levels to ionization are, to the author s knowledge, novel concepts. The resulting equilibrium temperatures are shown to remain constant, and the electronic energy level distributions are shown to reproduce the Boltzmann distribution. The electronic energy level transition rates and ionization rates due to electron impacts are shown to reproduce theoretical and measured rates. The rates due to heavy particle impacts, while not as favorable as the electron impact rates, compare favorably to values from the literature. Thus, these new extensions to the particle-based chemistry model of Bird provide an accurate method for predicting electronic energy level transition and ionization rates in gases.

  4. Photo-excitation of carotenoids causes cytotoxicity via singlet oxygen production

    International Nuclear Information System (INIS)

    Yoshii, Hiroshi; Yoshii, Yukie; Asai, Tatsuya; Furukawa, Takako; Takaichi, Shinichi; Fujibayashi, Yasuhisa

    2012-01-01

    Highlights: ► Some photo-excited carotenoids have photosensitizing ability. ► They are able to produce ROS. ► Photo-excited fucoxanthin can produce singlet oxygen through energy transfer. -- Abstract: Carotenoids, natural pigments widely distributed in algae and plants, have a conjugated double bond system. Their excitation energies are correlated with conjugation length. We hypothesized that carotenoids whose energy states are above the singlet excited state of oxygen (singlet oxygen) would possess photosensitizing properties. Here, we demonstrated that human skin melanoma (A375) cells are damaged through the photo-excitation of several carotenoids (neoxanthin, fucoxanthin and siphonaxanthin). In contrast, photo-excitation of carotenoids that possess energy states below that of singlet oxygen, such as β-carotene, lutein, loroxanthin and violaxanthin, did not enhance cell death. Production of reactive oxygen species (ROS) by photo-excited fucoxanthin or neoxanthin was confirmed using a reporter assay for ROS production with HeLa Hyper cells, which express a fluorescent indicator protein for intracellular ROS. Fucoxanthin and neoxanthin also showed high cellular penetration and retention. Electron spin resonance spectra using 2,2,6,6-tetramethil-4-piperidone as a singlet oxygen trapping agent demonstrated that singlet oxygen was produced via energy transfer from photo-excited fucoxanthin to oxygen molecules. These results suggest that carotenoids such as fucoxanthin, which are capable of singlet oxygen production through photo-excitation and show good penetration and retention in target cells, are useful as photosensitizers in photodynamic therapy for skin disease.

  5. Efficient spin transitions in inelastic electron tunneling spectroscopy.

    Science.gov (United States)

    Lorente, Nicolás; Gauyacq, Jean-Pierre

    2009-10-23

    The excitation of the spin degrees of freedom of an adsorbed atom by tunneling electrons is computed using strong coupling theory. Recent measurements [Heinrich, Science 306, 466 (2004)] reveal that electron currents in a magnetic system efficiently excite its magnetic moments. Our theory shows that the incoming electron spin strongly couples with that of the adsorbate so that memory of the initial spin state is lost, leading to large excitation efficiencies. First-principles transmissions are evaluated in quantitative agreement with the experiment.

  6. Effects of Intermolecular Coupling on Excimer Formation and Singlet Fission

    Science.gov (United States)

    Mauck, Catherine McKay

    The development of organic photovoltaic devices benefits from understanding the fundamental processes underlying charge generation in thin films of organic semiconductors. This dissertation exploits model systems of pi-stacked chromophores such as perylene-3,4:9,10-bis(dicarboximide) (PDI) and 3,6-bis(aryl)diketopyrrolopyrrole (DPP) to study these processes using ultrafast electronic and vibrational spectroscopy. In particular, the characterization of covalent molecular dimers, thin films, and solution aggregates can reveal how supramolecular order affects photophysical properties. PDI and DPP are organic semiconductors that have been widely studied in organic photovoltaics, due to their strong visible absorption and excellent chemical stability. As solution-phase monomers, they are highly fluorescent, but in the thin film environment of photovoltaic devices these planar aromatic molecules couple to one another, stacking largely through pi-pi interactions. In self-assembled stacks of PDI, strong interchromophore coupling may disrupt charge separation through the formation of excimer states, preventing the generation of free carriers. By studying molecular dimers of PDI with different pi-stacked geometry, femtosecond visible pump mid-infrared probe spectroscopy allows direct observation of the structural dynamics associated with excimer state relaxation, showing that this low-energy state is primarily coupled to the core modes that shift as planarization and rotation lead to the most stable excimer geometry. PDI is also able to undergo singlet fission in thin films and aggregates. Singlet fission is the process in which a singlet excited state is downconverted into two triplet excitons, when the energy of its first singlet excited state is at least twice the energy of the lowest triplet state in an appropriately coupled molecular system. This spin-allowed, ultrafast process enables a theoretical yield of two charge carriers per incident photon, making it a

  7. Structural and electronic phase transitions of ThS2 from first-principles calculations

    International Nuclear Information System (INIS)

    Guo, Yongliang; Wang, Changying; Qiu, Wujie; Ke, Xuezhi

    2016-01-01

    Performed a systematic study using first-principles methods of the pressure-induced structural and electronic phase transitions in ThS_2, which may play an important role in the next generation nuclear energy fuel technology.

  8. On the gyro resonance electron-whistler interaction in transition layers of near-earth plasma

    International Nuclear Information System (INIS)

    Erokhin, N.S.; Zol'nikova, N.N.; Mikhajlovskaya, L.A.

    1996-01-01

    Gyro resonance interaction of electrons with low amplitude triggered whistler in the transition layers of the ionospheric and magnetospheric plasma that correspond to the blurred jumps of the magnetic field and plasma concentration was studied

  9. Strongly Coupled Magnetic and Electronic Transitions in Multivalent Strontium Cobaltites

    OpenAIRE

    Lee, J. H.; Choi, Woo Seok; Jeen, H.; Lee, H.-J.; Seo, J. H.; Nam, J.; Yeom, M. S.; Lee, H. N.

    2017-01-01

    The topotactic phase transition in SrCoO x (x = 2.5–3.0) makes it possible to reversibly transit between the two distinct phases, i.e. the brownmillerite SrCoO2.5 that is a room-temperature antiferromagnetic insulator (AFM-I) and the perovskite SrCoO3 that is a ferromagnetic metal (FM-M), owing to their multiple valence states. For the intermediate x values, the two distinct phases are expected to strongly compete with each other. With oxidation of SrCoO2.5, however, it has been conjectured t...

  10. Quantum spin-glass transition in the two-dimensional electron gas

    Indian Academy of Sciences (India)

    Home; Journals; Pramana – Journal of Physics; Volume 58; Issue 2 ... Spin glasses; quantum phase transition; ferromagnetism; electron gas. ... We argue that a quantum transition involving the destruction of the spin-glass order in an applied in-plane magnetic field offers a natural explanation of some features of recent ...

  11. Effects of electron transitions on the susceptibility of Cd3Mg

    International Nuclear Information System (INIS)

    Sereda, Yu.P.

    1988-01-01

    The monotone susceptibility component has been examined at 4.2-420 K for Cd 1-x Mg x ordering single crystals for 0.18 < x < 0.33. The temperature and concentration curves for the susceptibility components show features related to structural and electronic topological transitions. The susceptibility anomalies at the electron-transition points are correlated with the boundaries to the existence of the allotropic forms

  12. Transition of radial electric field by electron cyclotron heating in stellarator plasmas

    International Nuclear Information System (INIS)

    Idei, H.; Ida, K.; Sanuki, H.

    1993-06-01

    The transition of a radial electric field from a negative to a positive value is observed in Compact Helical System when the electron loss is sufficiently enhanced by the superposition of the off-axis second harmonic electron cyclotron heating on the neutral beam heated plasmas. The observed threshold for the enhanced particle flux required to cause the transition is compared with a theoretical prediction. (author)

  13. Colour singlets in perturbative QCD

    International Nuclear Information System (INIS)

    Bassetto, A.

    1979-01-01

    In the axial gauge and at the leading log level, a definite and consistent picture seems to emerge of a parton decay into states in which many partons are found just before confinement should take place. They are grouped into colourless clusters in a number sufficient to exhaust the ''final'' state, still possessing a finite average mass. This result is peculiar of QCD, in particular of its non-abelian nature. Large transverse momenta or more generally average invariant quantities of partons are mainly due to the multiplicities involved in the branching processes. If eventually confinement would convert these clusters into hadrons (and this is of course the main issue which has still to be proven) without a large rearrangement of the colour lines, the picture we have found for colour singlets could apply to the real hadronic world. (author)

  14. Singlet fission in pentacene dimers

    Science.gov (United States)

    Zirzlmeier, Johannes; Lehnherr, Dan; Coto, Pedro B.; Chernick, Erin T.; Casillas, Rubén; Basel, Bettina S.; Thoss, Michael; Tykwinski, Rik R.; Guldi, Dirk M.

    2015-01-01

    Singlet fission (SF) has the potential to supersede the traditional solar energy conversion scheme by means of boosting the photon-to-current conversion efficiencies beyond the 30% Shockley–Queisser limit. Here, we show unambiguous and compelling evidence for unprecedented intramolecular SF within regioisomeric pentacene dimers in room-temperature solutions, with observed triplet quantum yields reaching as high as 156 ± 5%. Whereas previous studies have shown that the collision of a photoexcited chromophore with a ground-state chromophore can give rise to SF, here we demonstrate that the proximity and sufficient coupling through bond or space in pentacene dimers is enough to induce intramolecular SF where two triplets are generated on one molecule. PMID:25858954

  15. Dimensional reduction of the Standard Model coupled to a new singlet scalar field

    Energy Technology Data Exchange (ETDEWEB)

    Brauner, Tomáš [Faculty of Science and Technology, University of Stavanger,N-4036 Stavanger (Norway); Tenkanen, Tuomas V.I. [Department of Physics and Helsinki Institute of Physics,P.O. Box 64, FI-00014 University of Helsinki (Finland); Tranberg, Anders [Faculty of Science and Technology, University of Stavanger,N-4036 Stavanger (Norway); Vuorinen, Aleksi [Department of Physics and Helsinki Institute of Physics,P.O. Box 64, FI-00014 University of Helsinki (Finland); Weir, David J. [Faculty of Science and Technology, University of Stavanger,N-4036 Stavanger (Norway); Department of Physics and Helsinki Institute of Physics,P.O. Box 64, FI-00014 University of Helsinki (Finland)

    2017-03-01

    We derive an effective dimensionally reduced theory for the Standard Model augmented by a real singlet scalar. We treat the singlet as a superheavy field and integrate it out, leaving an effective theory involving only the Higgs and SU(2){sub L}×U(1){sub Y} gauge fields, identical to the one studied previously for the Standard Model. This opens up the possibility of efficiently computing the order and strength of the electroweak phase transition, numerically and nonperturbatively, in this extension of the Standard Model. Understanding the phase diagram is crucial for models of electroweak baryogenesis and for studying the production of gravitational waves at thermal phase transitions.

  16. Transition radiation and coherent electron-photon scattering

    International Nuclear Information System (INIS)

    Moran, M.J.

    1985-04-01

    Relativistic electron irradiation of thin solid targets is known to generate collimated beams of x-ray photons in the forward direction by a number of different processes. A variety of mechanisms are discussed that share common characteristics in the angular and spectral distributions of the generated photon beams. Some simple physical explanations are offered for the characteristics shared by these processes. Some examples are then given based on experimental results attained at the LLNL electron-positron accelerator

  17. Variation of kinetic energy release with temperature and electron energy for unimolecular ionic transitions

    International Nuclear Information System (INIS)

    Rabia, M.A.; Fahmy, M.A.

    1992-01-01

    The kinetic energy released during seven unimolecular ionic transitions, generated from benzyl alcohol and benzyl amine have been studied as a function of ion source temperature and ionizing electron energy. Only, the kinetic energy released during H CN elimination from fragment [C 7 H 8 N]+ ion of benzyl amine displays a temperature dependence. For only two transitions, generated from benzyl alcohol, the kinetic energy released show a significant ionizing electron energy dependence. These results may reveal the role of the internal energy of reacting ions in producing the kinetic energy released some transitions produced from benzyl alcohol

  18. Studies of electron transitions using solid He pressure techniques

    International Nuclear Information System (INIS)

    Schirber, J.E.

    1977-01-01

    Changes in the topology of the Fermi surfaces of metals occur with variation of temperature or stoichiometry in a number of metallic systems of current interest. Pressure generated by a variety of techniques has proven to be the most useful experimental variable in the study of these transitions, but in most cases only solid He techniques yield sufficiently hydrostatic conditions to permit direct measurements of the Fermi surface as a function of pressure

  19. Measurement of peripheral electron temperature by electron cyclotron emission during the H-mode transition in JFT-2M tokamak

    International Nuclear Information System (INIS)

    Hoshino, Katsumichi; Yamamoto, Takumi; Kawashima, Hisato

    1987-01-01

    Time evolution and profile of peripheral electron temperature during the H-mode like transition in a tokamak plasma is measured using the second and third harmonic of electron cyclotron emission (ECE). The so called ''H-mode'' state which has good particle/energy confinement is characterized by sudden decrease in the spectral line intensity of deuterium molecule. Such a sudden decrease in the line intensity of D α with good energy confinement is found not only in divertor discharges, but also in limiter dischargs in JFT-2M tokamak. It is found by the measurement of ECE that the peripheral electron temperature suddenly increases in both of such phases. The relation between H-transition and the peripheral electron temperature or its profile is investigated. (author)

  20. Optical transition probabilities in electron-vibration-rotation spectra of diatomic molecules

    International Nuclear Information System (INIS)

    Kuznetsova, L.A.; Kuz'menko, N.E.; Kuzyakov, Yu.Ya.; Plastinin, Yu.A.

    1974-01-01

    The present review systematizes the data on the absolute probabilities of electron transitions in diatomic molecules, which have been published since the beginning of 1961 and up to the end of 1973, and those on the relative transition probabilities, which have been published since the beginning of 1966 till the end of 1973. The review discussed the theoretical relationships underlying the experimental techniques of determining the absolute transition probabilities. Modifications of the techniques under discussion are not specially examined; the details of interest can be found, however, in the references cited. The factual material-, such as the values of the absolute probabilities of electron transitions, the dependences of the electron transition moments on the internuclear distance and the values of the Franck-Condon factors,- is presented in tables 1, 2 and 4, respectively, embracing all the relevant works known to the present authors. Along with a complete systematization of the transition probability data, the authors have attempted a critical analysis of the available data in order to select the most reliable results. The recommended values of the squared matrix elements of the electron transition dipole moments are given in table 3. The last chaper of the work compares the results of calculations of the Franck-Condon factors obtained with the different milecular potentials [ru

  1. Electronic and thermodynamic properties of the transition between metallic and nonmetallic states in dense media

    International Nuclear Information System (INIS)

    Fortin, Xavier

    1971-01-01

    The effects of thermal excitation are introduced in the study of a simple electronic structure model for condensed media. The choice of a particle-interaction potential leads to a self-consistent calculation performed on a computer. This calculation gives a metal - nonmetal transition similar to the MOTT transition. We consider the effects of temperature and density variations upon this transition. It is possible to make use of this electronic structure to obtain the thermodynamic properties near the transition: pressure, free energy, sound velocity. The numerical results of this simple model are satisfactory. Particularly, if a dielectric constant is taken into account, the transition temperature and density are of the same order of magnitude as those observed experimentally in semiconductors. (author) [fr

  2. Evidence for a new class of many-electron Auger transitions in atoms

    International Nuclear Information System (INIS)

    Lee, I.; Wehlitz, R.; Becker, U.; Amusia, M.Ya.; Academy of Sciences, Saint Petersburg

    1993-01-01

    The possibility of the joint decay of two holes and one excited electron is discussed as one way many-electron Auger transitions can take place. It is shown that existing experimental decay spectra of resonantly excited states in krypton and xenon exhibit weak lines which may be associated with this new type of Auger process. (Author)

  3. Simulation studies of plasma waves in the electron foreshock - The transition from reactive to kinetic instability

    Science.gov (United States)

    Dum, C. T.

    1990-01-01

    Particle simulation experiments were used to analyze the electron beam-plasma instability. It is shown that there is a transition from the reactive state of the electron beam-plasma instability to the kinetic instability of Langmuir waves. Quantitative tests, which include an evaluation of the dispersion relation for the evolving non-Maxwellian beam distribution, show that a quasi-linear theory describes the onset of this transition and applies again fully to the kinetic stage. This stage is practically identical to the late stage seen in simulations of plasma waves in the electron foreshock described by Dum (1990).

  4. The use of Rich and Suter diagrams to explain the electron configurations of transition elements

    Energy Technology Data Exchange (ETDEWEB)

    Orofino, Hugo; Machado, Sergio P.; Faria, Roberto B., E-mail: faria@iq.ufrj.br [Instituto de Quimica, Universidade Federal do Rio de Janeiro, Rio de Janeiro, RJ (Brazil)

    2013-09-01

    Rich and Suter diagrams are a very useful tool to explain the electron configurations of all transition elements, and in particular, the s{sup 1} and s{sup 0} configurations of the elements Cr, Cu, Nb, Mo, Ru, Rh, Pd, Ag, and Pt. The application of these diagrams to the inner transition elements also explains the electron configurations of lanthanoids and actinoids, except for Ce, Pa, U, Np, and Cm, whose electron configurations are indeed very special because they are a mixture of several configurations. (author)

  5. Importance of correlation effects in hcp iron revealed by a pressure-induced electronic topological transition.

    Science.gov (United States)

    Glazyrin, K; Pourovskii, L V; Dubrovinsky, L; Narygina, O; McCammon, C; Hewener, B; Schünemann, V; Wolny, J; Muffler, K; Chumakov, A I; Crichton, W; Hanfland, M; Prakapenka, V B; Tasnádi, F; Ekholm, M; Aichhorn, M; Vildosola, V; Ruban, A V; Katsnelson, M I; Abrikosov, I A

    2013-03-15

    We discover that hcp phases of Fe and Fe(0.9)Ni(0.1) undergo an electronic topological transition at pressures of about 40 GPa. This topological change of the Fermi surface manifests itself through anomalous behavior of the Debye sound velocity, c/a lattice parameter ratio, and Mössbauer center shift observed in our experiments. First-principles simulations within the dynamic mean field approach demonstrate that the transition is induced by many-electron effects. It is absent in one-electron calculations and represents a clear signature of correlation effects in hcp Fe.

  6. The use of Rich and Suter diagrams to explain the electron configurations of transition elements

    Directory of Open Access Journals (Sweden)

    Hugo Orofino

    2013-01-01

    Full Text Available Rich and Suter diagrams are a very useful tool to explain the electron configurations of all transition elements, and in particular, the s¹ and s0 configurations of the elements Cr, Cu, Nb, Mo, Ru, Rh, Pd, Ag, and Pt. The application of these diagrams to the inner transition elements also explains the electron configurations of lanthanoids and actinoids, except for Ce, Pa, U, Np, and Cm, whose electron configurations are indeed very special because they are a mixture of several configurations.

  7. Size-dependent single electron transfer and semi-metal-to-insulator transitions in molecular metal oxide electronics.

    Science.gov (United States)

    Balliou, Angelika; Bouroushian, Mirtat; Douvas, Antonios M; Skoulatakis, George; Kennou, Stella; Glezos, Nikos

    2018-07-06

    All-inorganic self-arranged molecular transition metal oxide hyperstructures based on polyoxometalate molecules (POMs) are fabricated and tested as electronically tunable components in emerging electronic devices. POM hyperstructures reveal great potential as charging nodes of tunable charging level for molecular memories and as enhancers of interfacial electron/hole injection for photovoltaic stacks. STM, UPS, UV-vis spectroscopy and AFM measurements show that this functionality stems from the films' ability to structurally tune their HOMO-LUMO levels and electron localization length at room temperature. By adapting POM nanocluster size in solution, self-doping and current modulation of four orders of magnitude is monitored on a single nanocluster on SiO 2 at voltages as low as 3 Volt. Structurally driven insulator-to-semi-metal transitions and size-dependent current regulation through single electron tunneling are demonstrated and examined with respect to the stereochemical and electronic structure of the molecular entities. This extends the value of self-assembly as a tool for correlation length and electronic properties tuning and demonstrate POM hyperstructures' plausibility for on-chip molecular electronics operative at room temperature.

  8. Size-dependent single electron transfer and semi-metal-to-insulator transitions in molecular metal oxide electronics

    Science.gov (United States)

    Balliou, Angelika; Bouroushian, Mirtat; Douvas, Antonios M.; Skoulatakis, George; Kennou, Stella; Glezos, Nikos

    2018-07-01

    All-inorganic self-arranged molecular transition metal oxide hyperstructures based on polyoxometalate molecules (POMs) are fabricated and tested as electronically tunable components in emerging electronic devices. POM hyperstructures reveal great potential as charging nodes of tunable charging level for molecular memories and as enhancers of interfacial electron/hole injection for photovoltaic stacks. STM, UPS, UV–vis spectroscopy and AFM measurements show that this functionality stems from the films’ ability to structurally tune their HOMO–LUMO levels and electron localization length at room temperature. By adapting POM nanocluster size in solution, self-doping and current modulation of four orders of magnitude is monitored on a single nanocluster on SiO2 at voltages as low as 3 Volt. Structurally driven insulator-to-semi-metal transitions and size-dependent current regulation through single electron tunneling are demonstrated and examined with respect to the stereochemical and electronic structure of the molecular entities. This extends the value of self-assembly as a tool for correlation length and electronic properties tuning and demonstrate POM hyperstructures’ plausibility for on-chip molecular electronics operative at room temperature.

  9. Electronic topological transition in zinc under pressure: An x-ray absorption spectroscopy study

    International Nuclear Information System (INIS)

    Aquilanti, G.; Trapananti, A.; Pascarelli, S.; Minicucci, M.; Principi, E.; Liscio, F.; Twarog, A.

    2007-01-01

    Zinc metal has been studied at high pressure using x-ray absorption spectroscopy. In order to investigate the role of the different degrees of hydrostaticity on the occurrence of structural anomalies following the electronic topological transition, two pressure transmitting media have been used. Results show that the electronic topological transition, if it exists, does not induce an anomaly in the local environment of compressed Zn as a function of hydrostatic pressure and any anomaly must be related to a loss of hydrostaticity of the pressure transmitting medium. The near-edge structures of the spectra, sensitive to variations in the electronic density of states above the Fermi level, do not show any evidence of electronic transition whatever pressure transmitting medium is used

  10. Electronically induced nuclear transitions - temperature dependence and Rabi oscillations

    International Nuclear Information System (INIS)

    Niez, J.J.

    2002-01-01

    This paper deals with a nucleus electromagnetically coupled with the bound states of its electronic surroundings. It describes the temperature dependence of its dynamics and the onset of potential Rabi oscillations by means of a Master Equation. The latter is generalized in order to account for possible strong resonances. Throughout the paper the approximation schemes are discussed and tested. (authors)

  11. Tracing the transition of a macro electron shuttle into nonlinear response

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Chulki [Sensor System Research Center, Korea Institute of Science and Technology, Seoul 136791 (Korea, Republic of); Prada, Marta [I. Institut für Theoretische Physik, Universität Hamburg, Jungiusstr. 9, Hamburg 20355 (Germany); Qin, Hua [Key Laboratory of Nanodevices, Suzhou Institute of Nano-Tech and Nano-Bionics, Chinese Academy of Sciences, 398 Ruoshui Road, Industrial Park, Suzhou City, Jiangsu 215123 (China); Kim, Hyun-Seok [Division of Electronics and Electrical Engineering, Dongguk University-Seoul, 100715 Seoul (Korea, Republic of); Blick, Robert H., E-mail: rblick@physnet.uni-hamburg.de [Department of Physics, University of Wisconsin-Madison, 1150 University Avenue, Madison, Wisconsin-53706 (United States); Center for Hybrid Nanostructures, Universität Hamburg, Jungiusstr. 11c, Hamburg 20355 (Germany); Department of Electrical and Computer Engineering, University of Wisconsin-Madison, 1415 Engineering Dr. Madison, Wisconsin-53706 (United States)

    2015-02-09

    We present a study on a macroscopic electron shuttle in the transition from linear to nonlinear response. The shuttle consists of a classical mechanical pendulum situated between two capacitor plates. The metallic pendulum enables mechanical transfer of electrons between the plates, hence allowing to directly trace electron shuttling in the time domain. By applying a high voltage to the plates, we drive the system into a controlled nonlinear response, where we observe period doubling.

  12. Holographic monitoring of spatial distributions of singlet oxygen in water

    Science.gov (United States)

    Belashov, A. V.; Bel'tyukova, D. M.; Vasyutinskii, O. S.; Petrov, N. V.; Semenova, I. V.; Chupov, A. S.

    2014-12-01

    A method for monitoring spatial distributions of singlet oxygen in biological media has been developed. Singlet oxygen was generated using Radachlorin® photosensitizer, while thermal disturbances caused by nonradiative deactivation of singlet oxygen were detected by the holographic interferometry technique. Processing of interferograms yields temperature maps that characterize the deactivation process and show the distribution of singlet oxygen species.

  13. Scheme for generating the singlet state of three atoms trapped in distant cavities coupled by optical fibers

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Dong-Yang [Department of Physics, College of Science, Yanbian University, Yanji, Jilin 133002 (China); Wen, Jing-Ji [College of Foundation Science, Harbin University of Commerce, Harbin, Heilongjiang 150028 (China); Bai, Cheng-Hua; Hu, Shi; Cui, Wen-Xue [Department of Physics, College of Science, Yanbian University, Yanji, Jilin 133002 (China); Wang, Hong-Fu, E-mail: hfwang@ybu.edu.cn [Department of Physics, College of Science, Yanbian University, Yanji, Jilin 133002 (China); Zhu, Ai-Dong [Department of Physics, College of Science, Yanbian University, Yanji, Jilin 133002 (China); Zhang, Shou, E-mail: szhang@ybu.edu.cn [Department of Physics, College of Science, Yanbian University, Yanji, Jilin 133002 (China)

    2015-09-15

    An effective scheme is proposed to generate the singlet state with three four-level atoms trapped in three distant cavities connected with each other by three optical fibers, respectively. After a series of appropriate atom–cavity interactions, which can be arbitrarily controlled via the selective pairing of Raman transitions and corresponding optical switches, a three-atom singlet state can be successfully generated. The influence of atomic spontaneous decay, photon leakage of cavities and optical fibers on the fidelity of the state is numerically simulated showing that the three-atom singlet state can be generated with high fidelity by choosing the experimental parameters appropriately.

  14. High-Pressure Thermodynamic Properties of f-electron Metals, Transition Metal Oxides, and Half-Metallic Magnets

    International Nuclear Information System (INIS)

    Richard T. Scalettar; Warren E. Pickett

    2005-01-01

    This project involves research into the thermodynamic properties of f-electron metals, transition metal oxides, and half-metallic magnets at high pressure. These materials are ones in which the changing importance of electron-electron interactions as the distance between atoms is varied can tune the system through phase transitions from localized to delocalized electrons, from screened to unscreened magnetic moments, and from normal metal to one in which only a single spin specie can conduct. Three main thrusts are being pursued: (1) Mott transitions in transition metal oxides, (2) magnetism in half-metallic compounds, and (3) large volume-collapse transitions in f-band metals

  15. High-Pressure Thermodynamic Properties of f-electron Metals, Transition Metal Oxides, and Half-Metallic Magnets

    Energy Technology Data Exchange (ETDEWEB)

    Scalettar, Richard T.; Pickett, Warren E.

    2004-07-01

    This project involves research into the thermodynamic properties of f-electron metals, transition metal oxides, and half-metallic magnets at high pressure. These materials are ones in which the changing importance of electron-electron interactions as the distance between atoms is varied can tune the system through phase transitions from localized to delocalized electrons, from screened to unscreened magnetic moments, and from normal metal to one in which only a single spin specie can conduct. Three main thrusts are being pursued: (1) Mott transitions in transition metal oxides, (2) magnetism in half-metallic compounds, and (3) large volume-collapse transitions in f-band metals.

  16. High-Pressure Thermodynamic Properties of f-electron Metals, Transition Metal Oxides, and Half-Metallic Magnets

    Energy Technology Data Exchange (ETDEWEB)

    Richard T. Scalettar; Warren E. Pickett

    2005-08-02

    This project involves research into the thermodynamic properties of f-electron metals, transition metal oxides, and half-metallic magnets at high pressure. These materials are ones in which the changing importance of electron-electron interactions as the distance between atoms is varied can tune the system through phase transitions from localized to delocalized electrons, from screened to unscreened magnetic moments, and from normal metal to one in which only a single spin specie can conduct. Three main thrusts are being pursued: (i) Mott transitions in transition metal oxides, (ii) magnetism in half-metallic compounds, and (iii) large volume-collapse transitions in f-band metals.

  17. Advanced Singlet Oxygen Generator for a COIL

    National Research Council Canada - National Science Library

    Kodymova, Jarmila; Zagidullin, M; Nikolaev, V; Svistun, M; Khvatov, N; Hruby, J; Spalek, O; Jirasek, V; Censsky, M

    2005-01-01

    This report results from a contract tasking Academy of Sciences as follows: The Grantee will develop new and radically different ideas for a high performance, advanced singlet oxygen generator for driving a supersonic COIL...

  18. Signatures for exotic quark singlets from superstrings

    International Nuclear Information System (INIS)

    Barger, V.; Deshpande, N.G.; Gunion, J.F.

    1986-09-01

    We consider various scenarios, at Superconducting Super Collider energy and luminosity, for detection of the extra colored, weak isospin singlet, charge -1/3 heavy fermion resulting from E 6 compactification in superstring theories

  19. The numerical evaluation on non-radiative multiphonon transition rate from different electronic bases

    International Nuclear Information System (INIS)

    Zhu Bangfen.

    1985-10-01

    A numerical calculation on the non-radiative multiphonon transition probability based on the adiabatic approximation (AA) and the static approximation (SA) has been accomplished in a model of two electronic levels coupled to one phonon mode. The numerical results indicate that the spectra based on different approximations are generally different apart from those vibrational levels which are far below the classical crossing point. For large electron-phonon coupling constant, the calculated transition rates based on AA are more reliable; on the other hand, for small transition coupling the transition rates near or beyond the cross region are quite different for two approximations. In addition to the diagonal non-adiabatic potential, the mixing and splitting of the original static potential sheets are responsible for the deviation of the transition rates based on different approximations. The relationship between the transition matrix element and the vibrational level shift, the Huang-Rhys factor, the separation of the electronic levels and the electron-phonon coupling is analysed and discussed. (author)

  20. Universal Quantum Criticality in the Metal-Insulator Transition of Two-Dimensional Interacting Dirac Electrons

    Directory of Open Access Journals (Sweden)

    Yuichi Otsuka

    2016-03-01

    Full Text Available The metal-insulator transition has been a subject of intense research since Mott first proposed that the metallic behavior of interacting electrons could turn to an insulating one as electron correlations increase. Here, we consider electrons with massless Dirac-like dispersion in two spatial dimensions, described by the Hubbard models on two geometrically different lattices, and perform numerically exact calculations on unprecedentedly large systems that, combined with a careful finite-size scaling analysis, allow us to explore the quantum critical behavior in the vicinity of the interaction-driven metal-insulator transition. Thereby, we find that the transition is continuous, and we determine the quantum criticality for the corresponding universality class, which is described in the continuous limit by the Gross-Neveu model, a model extensively studied in quantum field theory. Furthermore, we discuss a fluctuation-driven scenario for the metal-insulator transition in the interacting Dirac electrons: The metal-insulator transition is triggered only by the vanishing of the quasiparticle weight, not by the Dirac Fermi velocity, which instead remains finite near the transition. This important feature cannot be captured by a simple mean-field or Gutzwiller-type approximate picture but is rather consistent with the low-energy behavior of the Gross-Neveu model.

  1. Singlet fermionic dark matter with Veltman conditions

    OpenAIRE

    Kim, Yeong Gyun; Lee, Kang Young; Nam, Soo-hyeon

    2018-01-01

    We reexamine a renormalizable model of a fermionic dark matter with a gauge singlet Dirac fermion and a real singlet scalar which can ameliorate the scalar mass hierarchy problem of the Standard Model (SM). Our model setup is the minimal extension of the SM for which a realistic dark matter (DM) candidate is provided and the cancellation of one-loop quadratic divergence to the scalar masses can be achieved by the Veltman condition (VC) simultaneously. This model extension, although renormaliz...

  2. Singlet axial constant from QCD sum rules

    International Nuclear Information System (INIS)

    Belitskij, A.V.; Teryaev, O.V.

    1995-01-01

    We analyze the singlet axial form factor of the proton for small momentum transferred in the framework of QCD sum rules using the interpolating nucleon current which explicitly accounts for the gluonic degrees of freedom. As the result we come to the quantitative prediction of the singlet axial constant. It is shown that the bilocal power corrections play the most important role in the analysis. 21 refs., 3 figs

  3. First-Principles Quantum Dynamics of Singlet Fission: Coherent versus Thermally Activated Mechanisms Governed by Molecular π Stacking

    Science.gov (United States)

    Tamura, Hiroyuki; Huix-Rotllant, Miquel; Burghardt, Irene; Olivier, Yoann; Beljonne, David

    2015-09-01

    Singlet excitons in π -stacked molecular crystals can split into two triplet excitons in a process called singlet fission that opens a route to carrier multiplication in photovoltaics. To resolve controversies about the mechanism of singlet fission, we have developed a first principles nonadiabatic quantum dynamical model that reveals the critical role of molecular stacking symmetry and provides a unified picture of coherent versus thermally activated singlet fission mechanisms in different acenes. The slip-stacked equilibrium packing structure of pentacene derivatives is found to enhance ultrafast singlet fission mediated by a coherent superexchange mechanism via higher-lying charge transfer states. By contrast, the electronic couplings for singlet fission strictly vanish at the C2 h symmetric equilibrium π stacking of rubrene. In this case, singlet fission is driven by excitations of symmetry-breaking intermolecular vibrations, rationalizing the experimentally observed temperature dependence. Design rules for optimal singlet fission materials therefore need to account for the interplay of molecular π -stacking symmetry and phonon-induced coherent or thermally activated mechanisms.

  4. Cyclic electron flow is redox-controlled but independent of state transition.

    Science.gov (United States)

    Takahashi, Hiroko; Clowez, Sophie; Wollman, Francis-André; Vallon, Olivier; Rappaport, Fabrice

    2013-01-01

    Photosynthesis is the biological process that feeds the biosphere with reduced carbon. The assimilation of CO2 requires the fine tuning of two co-existing functional modes: linear electron flow, which provides NADPH and ATP, and cyclic electron flow, which only sustains ATP synthesis. Although the importance of this fine tuning is appreciated, its mechanism remains equivocal. Here we show that cyclic electron flow as well as formation of supercomplexes, thought to contribute to the enhancement of cyclic electron flow, are promoted in reducing conditions with no correlation with the reorganization of the thylakoid membranes associated with the migration of antenna proteins towards Photosystems I or II, a process known as state transition. We show that cyclic electron flow is tuned by the redox power and this provides a mechanistic model applying to the entire green lineage including the vast majority of the cases in which state transition only involves a moderate fraction of the antenna.

  5. Sustainable transition of electronic products through waste policy

    DEFF Research Database (Denmark)

    Lauridsen, Erik Hagelskjær; Jørgensen, Ulrik

    2010-01-01

    regimes are described and analyzed together with the underlying regulatory principle of extended producer responsibility, which has guided the design of the directive. Conflicting interpretations of sustainability, in combination with a simplistic understanding and agency introduced from the top-down, has...... eliminated waste minimization as the main outcome of the directive. The concluding discussions raise the issues of the role of sustainable niche initiatives in electronics compared to multi-regime interaction. Guiding visions may need to be supplemented with other alignment devices in order to support co...

  6. Theoretical studies of the electronic properties of transition metals and transition metal compounds

    International Nuclear Information System (INIS)

    Alward, J.F. Jr.

    1976-01-01

    An efficient new technique is presented for rapidly determining a near-optimum pseudopotential for use in electronic energy band structure calculations. The electronic energy band structures of TiC and ZrC have been obtained and the corresponding reflectivity spectra are in fair agreement with the data. The TiC wavefunctions have been used to determine the electronic charge distribution in the (100) plane, and the results indicate that there is a net transfer of electronic charge from the titanium atom to the carbon atom. By also calculating the energy band structures of TiN and ZrN, and comparing with the carbide results, it was shown that the rigid-band model is not valid. Using the reflectivity data of Weaver, Lynch, and Olson, the electronic energy band structures of tantalum and vanadium were calculated. The vanadium density of valence states is in good agreement with Eastman's photoemission data. Furthermore, the Ta and V reflectivity spectra have been shown to be in good agreement with the data. Finally, the Fermi surfaces calculated for both Ta and V are in very good agreement with Fermi surface data

  7. UCare navigator: A dynamic guide to the hybrid electronic and paper medical record in transition.

    Science.gov (United States)

    Bokser, Seth J; Cucina, Russell J; Love, Jeffrey S; Blum, Michael S

    2007-10-11

    During the phased transition from a paper-based record to an electronic health record (EHR), we found that clinicians had difficulty remembering where to find important clinical documents. We describe our experience with the design and use of a web-based map of the hybrid medical record. With between 50 to 75 unique visits per day, the UCare Navigator has served as an important aid to clinicians practicing in the transitional environment of a large EHR implementation.

  8. Deep learning the quantum phase transitions in random two-dimensional electron systems

    International Nuclear Information System (INIS)

    Ohtsuki, Tomoki; Ohtsuki, Tomi

    2016-01-01

    Random electron systems show rich phases such as Anderson insulator, diffusive metal, quantum Hall and quantum anomalous Hall insulators, Weyl semimetal, as well as strong/weak topological insulators. Eigenfunctions of each matter phase have specific features, but owing to the random nature of systems, determining the matter phase from eigenfunctions is difficult. Here, we propose the deep learning algorithm to capture the features of eigenfunctions. Localization-delocalization transition, as well as disordered Chern insulator-Anderson insulator transition, is discussed. (author)

  9. Phase engineering of monolayer transition-metal dichalcogenide through coupled electron doping and lattice deformation

    International Nuclear Information System (INIS)

    Ouyang, Bin; Lan, Guoqiang; Song, Jun; Guo, Yinsheng; Mi, Zetian

    2015-01-01

    First-principles calculations were performed to investigate the phase stability and transition within four monolayer transition-metal dichalcogenide (TMD) systems, i.e., MX 2 (M = Mo or W and X = S or Se) under coupled electron doping and lattice deformation. With the lattice distortion and electron doping density treated as state variables, the energy surfaces of different phases were computed, and the diagrams of energetically preferred phases were constructed. These diagrams assess the competition between different phases and predict conditions of phase transitions for the TMDs considered. The interplay between lattice deformation and electron doping was identified as originating from the deformation induced band shifting and band bending. Based on our findings, a potential design strategy combining an efficient electrolytic gating and a lattice straining to achieve controllable phase engineering in TMD monolayers was demonstrated

  10. Electron spectroscopy in the X-ray range for occupied and free levels and the application to transition metal silicides

    International Nuclear Information System (INIS)

    Speier, W.

    1988-03-01

    Intermetallic compounds of transition metals are investigated by means of XPS, Bremsstrahlung Isochromate Spectroscopy and XAS. Occupied and free levels are characterized and moreover a systematic overview over the electronic structure of the transition element silicides is given. (BHO)

  11. Germylenes: structures, electron affinities, and singlet-triplet gaps of the conventional XGeCY(3) (X = H, F, Cl, Br, and I; Y = F and Cl) species and the unexpected cyclic XGeCY(3) (Y = Br and I) systems.

    Science.gov (United States)

    Bundhun, Ashwini; Abdallah, Hassan H; Ramasami, Ponnadurai; Schaefer, Henry F

    2010-12-23

    A systematic investigation of the X-Ge-CY(3) (X = H, F, Cl, Br, and I; Y = F, Cl, Br, and I) species is carried out using density functional theory. The basis sets used for all atoms (except iodine) in this work are of double-ζ plus polarization quality with additional s- and p-type diffuse functions, and denoted DZP++. Vibrational frequency analyses are performed to evaluate zero-point energy corrections and to determine the nature of the stationary points located. Predicted are four different forms of neutral-anion separations: adiabatic electron affinity (EA(ad)), zero-point vibrational energy corrected EA(ad(ZPVE)), vertical electron affinity (EA(vert)), and vertical detachment energy (VDE). The electronegativity (χ) reactivity descriptor for the halogens (X = F, Cl, Br, and I) is used as a tool to assess the interrelated properties of these germylenes. The topological position of the halogen atom bound to the divalent germanium center is well correlated with the trend in the electron affinities and singlet-triplet gaps. For the expected XGeCY(3) structures (X = H, F, Cl, Br, and I; Y = F and Cl), the predicted trend in the electron affinities is well correlated with simpler germylene derivatives (J. Phys. Chem. A 2009, 113, 8080). The predicted EA(ad(ZPVE)) values with the BHLYP functional range from 1.66 eV (FGeCCl(3)) to 2.20 eV (IGeCF(3)), while the singlet-triplet splittings range from 1.28 eV (HGeCF(3)) to 2.22 eV (FGeCCl(3)). The XGeCY(3) (Y = Br and I) species are most often characterized by three-membered cyclic systems involving the divalent germanium atom, the carbon atom, and a halogen atom.

  12. Coherent transition radiation from a laser wakefield accelerator as an electron bunch diagnostic

    International Nuclear Information System (INIS)

    Tilborg, J. van; Geddes, C.G.R.; Toth, C.; Esarey, E.; Schroeder, C.B.; Martin, M.C.; Hao, Z.; Leemans, W.P.

    2004-01-01

    The observation and modeling of coherent transition radiation from femtosecond laser accelerated electron bunches is discussed. The coherent transition radiation, scaling quadratically with bunch charge, is generated as the electrons transit the plasma-vacuum boundary. Due to the limited transverse radius of the plasma boundary, diffraction effects will strongly modify the angular distribution and the total energy radiated is reduced compared to an infinite transverse boundary. The multi-nC electron bunches, concentrated in a length of a few plasma periods (several tens of microns), experience partial charge neutralization while propagating inside the plasma towards the boundary. This reduces the space-charge blowout of the beam, allowing for coherent radiation at relatively high frequencies (several THz). The charge distribution of the electron bunch at the plasma-vacuum boundary can be derived from Fourier analysis of the coherent part of the transition radiation spectrum. A Michelson interferometer was used to measure the coherent spectrum, and electron bunches with duration on the order of 50 fs (rms) were observed

  13. Excitation of lowest electronic states of thymine by slow electrons

    Science.gov (United States)

    Chernyshova, I. V.; Kontros, E. J.; Markush, P. P.; Shpenik, O. B.

    2013-11-01

    Excitation of lowest electronic states of the thymine molecules in the gas phase is studied by elec- tron energy loss spectroscopy. In addition to dipole-allowed transitions to singlet states, transitions to the lowest triplet states were observed. The low-energy features of the spectrum at 3.66 and 4.61 eV are identified with the excitation of the first triplet states 13 A' (π → π*) and 13 A″ ( n → π*). The higher-lying features at 4.96, 5.75, 6.17, and 7.35 eV are assigned mainly to the excitation of the π → π* transitions to the singlet states of the molecule. The excitation dynamics of the lowest states is studied. It is found that the first triplet state 13 A'(π → π*) is most efficiently excited at a residual energy close to zero, while the singlet 21 A'(π → π*) state is excited with almost identical efficiency at different residual energies.

  14. Electronic structure, phase transitions and diffusive properties of elemental plutonium

    Science.gov (United States)

    Setty, Arun; Cooper, B. R.

    2003-03-01

    We present a SIC-LDA-LMTO based study of the electronic structure of the delta, alpha and gamma phases of plutonium, and also of the alpha and gamma phases of elemental cerium. We find excellent agreement with the experimental densities and magnetic properties [1]. Furthermore, detailed studies of the computational densities of states for delta plutonium, and comparison with the experimental photoemission spectrum [2], provide evidence for the existence of an unusual fluctuating valence state. Results regarding the vacancy formation and self-diffusion in delta plutonium will be presented. Furthermore, a study of interface diffusion between plutonium and steel (technologically relevant in the storage of spent fuel) or other technologically relevant alloys will be included. Preliminary results regarding gallium stabilization of delta plutonium, and of plutonium alloys will be presented. [1] M. Dormeval et al., private communication (2001). [2] A. J. Arko, J. J. Joyce, L. Morales, J. Wills, and J. Lashley et. al., Phys. Rev. B, 62, 1773 (2000). [3] B. R. Cooper et al, Phil. Mag. B 79, 683 (1999); B.R. Cooper, Los Alamos Science 26, 106 (2000)); B.R. Cooper, A.K. Setty and D.L.Price, to be published.

  15. On the Josephson effect between superconductors in singlet and triplet spin-pairing states

    International Nuclear Information System (INIS)

    Pals, J.A.; Haeringen, W. van

    1977-01-01

    An expression is derived for the Josephson current between two weakly coupled superconductors of which one or both have pairs in a spin-triplet state. It is shown that there can be no Josephson effect up to second order in the transition matrix elements between a superconductor with spin-triplet pairs and one with spin-singlet pairs if the coupling between the two superconductors can be described with a spin-conserving tunnel hamiltonian. This is shown to offer a possibility to investigate experimentally whether a particular superconductor has spin-triplet pairs by coupling it weakly to a well-known spin-singlet pairing superconductor. (Auth.)

  16. On colour non-singlet representations of the quark-gluon system at finite temperature

    International Nuclear Information System (INIS)

    Abbas, A.; Paria, L.

    2000-01-01

    We use a group theoretical technique to project out the partition function for a system of quarks, antiquarks and gluons onto a particular representation of the internal symmetry group SU(3): the colour singlet, colour octet and colour 27-plet, at finite temperature. We do this to calculate the thermodynamic quantities for those representations. We also calculate the change in free energy of the plasma droplet formed from the hot hadronic gas. We find that the size of the droplet in the colour-octet representation is smaller than that in the colour-singlet representations at different temperatures in the vicinity of the critical temperatures of the phase transitions. (orig.)

  17. Transition phenomena and thermal transport property in LHD plasmas with an electron internal transport barrier

    International Nuclear Information System (INIS)

    Shimozuma, T.; Kubo, S.; Idei, H.

    2005-01-01

    Two kinds of improved core confinement were observed during centrally focused Electron Cyclotron Heating (ECH) into plasmas sustained by Counter (CNTR) and Co Neutral Beam Injections (NBI) in the Large Helical Device (LHD). One shows transition phenomena to the high-electron-temperature state and has a clear electron Internal Transport Barrier (eITB) in CNTR NBI plasma. Another has no clear transition and no ECH power threshold, but shows a broad high temperature profiles with moderate temperature gradient, which indicates the improved core confinement with additional ECH in Co NBI plasma. The electron heat transport characteristics of these plasmas were directly investigated by using the heat pulse propagation excited by Modulated ECH (MECH). The difference of the features could be caused by the existence of the m/n=2/1 rational surface or island determined by the direction of NBI beam-driven current. (author)

  18. Rigid muffin-tin approximation for the electron-phonon interaction in transition metals

    International Nuclear Information System (INIS)

    Butler, W.H.

    1980-01-01

    Progress in calculating the electron-phonon parameters of transition metals has been based on either the rigid muffin-tin approximation (RMTA) or the fitted modified tight-binding approximation (FMTBA). The RMTA has been shown to be remarkably accurate for average electron-phonon properties, but there are indications that RMTA matrix elements may be too small at low momentum transfer. An attempt is made to demonstrate these assertions concerning the accuracy of RMTA and the numerous electron-phonon calculations are placed in a broader perspective by a demonstration of how they can be used to explain the trends in the strength of the electron-phonon coupling among the transition metals and the A-15 compounds

  19. Rigid muffin-tin approximation for the electron-phonon interaction in transition metals

    Energy Technology Data Exchange (ETDEWEB)

    Butler, W.H.

    1980-01-01

    Progress in calculating the electron-phonon parameters of transition metals has been based on either the rigid muffin-tin approximation (RMTA) or the fitted modified tight-binding approximation (FMTBA). The RMTA has been shown to be remarkably accurate for average electron-phonon properties, but there are indications that RMTA matrix elements may be too small at low momentum transfer. An attempt is made to demonstrate these assertions concerning the accuracy of RMTA and the numerous electron-phonon calculations are placed in a broader perspective by a demonstration of how they can be used to explain the trends in the strength of the electron-phonon coupling among the transition metals and the A-15 compounds. (GHT)

  20. Transition phenomena and thermal transport properties in LHD plasmas with an electron internal transport barrier

    International Nuclear Information System (INIS)

    Shimozuma, T.; Kubo, S.; Idei, H.; Inagaki, S.; Tamura, N.; Tokuzawa, T.; Morisaki, T.; Watanabe, K.Y.; Ida, K.; Yamada, I.; Narihara, K.; Muto, S.; Yokoyama, M.; Yoshimura, Y.; Notake, T.; Ohkubo, K.; Seki, T.; Saito, K.; Kumazawa, R.; Mutoh, T.; Watari, T.; Komori, A.

    2005-01-01

    Two types of improved core confinement were observed during centrally focused electron cyclotron heating (ECH) into plasmas sustained by counter (CNTR) and Co neutral beam injections (NBI) in the Large Helical Device. The CNTR NBI plasma displayed transition phenomena to the high-electron-temperature state and had a clear electron internal transport barrier, while the Co NBI plasma did not show a clear transition or an ECH power threshold but showed broad high temperature profiles with moderate temperature gradient. This indicated that the Co NBI plasma with additional ECH also had an improved core confinement. The electron heat transport characteristics of these plasmas were directly investigated using heat pulse propagation excited by modulated ECH. These effects appear to be related to the m/n = 2/1 rational surface or the island induced by NBI beam-driven current

  1. Ultrafast Phase Transition in Vanadium Dioxide Driven by Hot-Electron Injection

    Directory of Open Access Journals (Sweden)

    Prasankumar R. P.

    2013-03-01

    Full Text Available We present a novel all-optical method of triggering the phase transition in vanadium dioxide by means of ballistic electrons injected across the interface between a mesh of Au nanoparticles coveringd VO2 nanoislands. By performing non-degenerate pump-probe transmission spectroscopy on this hybrid plasmonic/phase-changing nanostructure, structural and electronic dynamics can be retrieved and compared.

  2. Overscreening-underscreening transition in the two-channel Kondo model induced by electron-electron repulsion

    International Nuclear Information System (INIS)

    Zhang Yumei; Chen Hong.

    1995-09-01

    The effects of the repulsion between the electrons on the two-channel Kondo problem are studied by use of the bosonization technique. Following Emery and Kivelson, we define a special case in the spin density wave sector, in which the impurity spin is actually detached from the dynamics of the electrons. The model is thus mapped to a local Sine-Gordon system. For weak repulsion, the basic features of the overscreening picture are maintained. However, at sufficient strong repulsion the system is driven into the weak coupling regime, hence an overscreening-underscreening transition emerges. (author). 22 refs

  3. Diradical character dependences of the first and second hyperpolarizabilities of asymmetric open-shell singlet systems.

    Science.gov (United States)

    Nakano, Masayoshi; Champagne, Benoît

    2013-06-28

    The static first and second hyperpolarizabilities (referred to as β and γ, respectively) of asymmetric open-shell singlet systems have been investigated using the asymmetric two-site diradical model within the valence configuration interaction level of theory in order to reveal the effect of the asymmetric electron distribution on the diradical character and subsequently on β and γ. It is found that the increase of the asymmetric electron distribution causes remarkable changes in the amplitude and the sign of β and γ, and that their variations are intensified with the increase of the diradical character. These results demonstrate that the asymmetric open-shell singlet systems with intermediate diradical characters can exhibit further enhancements of β and γ as compared to conventional asymmetric closed-shell systems and also to symmetric open-shell singlet systems with intermediate diradical characters.

  4. Ultrafast optical snapshots of hybrid perovskites reveal the origin of multiband electronic transitions

    Science.gov (United States)

    Appavoo, Kannatassen; Nie, Wanyi; Blancon, Jean-Christophe; Even, Jacky; Mohite, Aditya D.; Sfeir, Matthew Y.

    2017-11-01

    Connecting the complex electronic excitations of hybrid perovskites to their intricate organic-inorganic lattice structure has critical implications for energy conversion and optoelectronic technologies. Here we detail the multiband, multivalley electronic structure of a halide hybrid perovskite by measuring the absorption transients of a millimeter-scale-grain thin film as it undergoes a thermally controlled reversible tetragonal-to-orthogonal phase transition. Probing nearly single grains of this hybrid perovskite, we observe an unreported energy splitting (degeneracy lifting) of the high-energy 2.6 eV band in the tetragonal phase that further splits as the rotational degrees of freedom of the disordered C H3N H3 + molecules are reduced when the sample is cooled. This energy splitting drastically increases during an extended phase-transition coexistence region that persists from 160 to 120 K, becoming more pronounced in the orthorhombic phase. By tracking the temperature-dependent optical transition energies and using symmetry analysis that describes the evolution of electronic states from the tetragonal phase to the orthorhombic phase, we assign this energy splitting to the nearly degenerate transitions in the tetragonal phase from both the R - and M -point-derived states. Importantly, these assignments explain how momentum conservation effects lead to long hot-carrier lifetimes in the room-temperature tetragonal phase, with faster hot-carrier relaxation when the hybrid perovskite structurally transitions to the orthorhombic phase due to enhanced scattering at the Γ point.

  5. OBSERVATION OF MAGNETIC DOMAINS IN IRRADIATED TRANSITION METALS BY HIGH VOLTAGE ELECTRON MICROSCOPY

    OpenAIRE

    Ono , F.; Jakubovics , J.; Maeta , H.

    1988-01-01

    The effect of irradiation on the movement of domain walls was studied in ferromagnetic transition metals by using a high voltage electron microscope. In iron, a domain wall became easily movable at a 300 kV irradiation. The mobility was less affected in cobalt, while in nickel the effect was the greatest.

  6. Electron impact excitation of 1'S-2'S transition in helium

    International Nuclear Information System (INIS)

    Mohanty, J.P.; Singh, C.S.

    1989-01-01

    The modified variable-charge Coulomb-projected Born approximation is applied to electron impact excitation of 1 1 S-2 1 S transition in helium. The results are compared with other theoretical and experimental results. (author). 30 refs., 4 figs

  7. Positron annihilation and pressure-induced electronic s-d transition

    International Nuclear Information System (INIS)

    McMahan, A.K.; Skriver, H.L.

    1985-06-01

    The polycrystalline, partial annihilation rates for positrons in compressed cesium have been calculated using the linear muffin-tin orbitals method. These results suggest that the pressure-induced electronic s-d transition in Cs should be directly observable by momentum sensitive positron annihilation experiments

  8. Number of outer electrons as descriptor for adsorption processes on transition metals and their oxides

    DEFF Research Database (Denmark)

    Calle-Vallejo, Federico; Inoglu, Nilay G.; Su, Hai-Yan

    2013-01-01

    The trends in adsorption energies of the intermediates of the oxygen reduction and evolution reactions on transition metals and their oxides are smoothly captured by the number of outer electrons. This unique descriptor permits the construction of predictive adsorption-energy grids and explains t...

  9. Measurement of Sub-Picosecond Electron Bunches via Electro-Optic Sampling of Coherent Transition Radiation

    Energy Technology Data Exchange (ETDEWEB)

    Maxwell, Timothy John [Northern Illinois U.

    2012-01-01

    Future collider applications as well as present high-gradient laser plasma wakefield accelerators and free-electron lasers operating with picosecond bunch durations place a higher demand on the time resolution of bunch distribution diagnostics. This demand has led to significant advancements in the field of electro-optic sampling over the past ten years. These methods allow the probing of diagnostic light such as coherent transition radiation or the bunch wakefields with sub-picosecond time resolution. We present results on the single-shot electro-optic spectral decoding of coherent transition radiation from bunches generated at the Fermilab A0 photoinjector laboratory. A longitudinal double-pulse modulation of the electron beam is also realized by transverse beam masking followed by a transverse-to-longitudinal phase-space exchange beamline. Live profile tuning is demonstrated by upstream beam focusing in conjunction with downstream monitoring of single-shot electro-optic spectral decoding of the coherent transition radiation.

  10. Thermoelectric power and topological transitions in quasi-two-dimensional electronic systems

    International Nuclear Information System (INIS)

    Blanter, Ya.M.; Pantsulaya, A.V.; Varlamov, A.A.

    1991-05-01

    Electron-impurity relaxation time and the thermoelectric power (TEP) of quasi-two-dimensional electron gas are calculated. Two cases are discussed: the isotropic spectrum and the electronic topological transition (ETT) of the ''neck-breaking'' type. Methods of thermal diagramatic technique are used for the calculation. It is found that the TEP in the vicinity of the ETT greatly exceeds its background value. The results of experimental investigations of the TEP in the metal-oxide-semiconductor structures are compared with the predictions of the proposed theory. (author). 17 refs, 5 figs

  11. On some practical consideration of the electron beam breakup transit time oscillator

    International Nuclear Information System (INIS)

    Kwan, T.J.T.

    1992-01-01

    The electron beam breakup transit time oscillator (BTO) makes use of the interaction between an electron beam and the azimuthally azimuthally asymmetric transverse magnetic mode (TM 110 ) of a cavity to facilitate the exchange of energy between them. Linear theory has shown a large growth rate in the regime where space-charge effects can be ignored. In this study, we have investigated the non-ideal elements in the BTO and evaluated their effects accordingly. The practical issues under consideration are electron beam quality, energy, and space-charge potential. Our calculations indicate only a modest unfavorable scalings with respect to these parameters

  12. Mechanistic insights into the room temperature transitions of polytetrafluoroethylene during electron-beam irradiation

    Science.gov (United States)

    Fu, Congli; Yu, Xianwei; Zhao, Xiaofeng; Wang, Xiuli; Gu, Aiqun; Xie, Meiju; Chen, Chen; Yu, Zili

    2017-11-01

    In order to recognize the characteristic thermal transitions of polytetrafluoroethylene (PTFE) occurring at 19 °C and 30 °C, PTFE is irradiated on electron beam accelerator at room temperature and analyzed by differential scanning calorimetry (DSC), Fourier transform infrared spectroscopy (FTIR) and X-ray diffraction (XRD). The results suggest that the two transition temperatures decrease considerably with increasing irradiation doses. Based on the results of structural analysis, the decrease of the two transition temperatures is supposed to be highly relevant to the structural changes. In particular, the content and structure of the side groups generated in PTFE are responsible for the variations of the two thermal transitions after irradiation, offering fundamental insights into the reaction mechanisms of PTFE during irradiation.

  13. Electronic Structure Evolution across the Peierls Metal-Insulator Transition in a Correlated Ferromagnet

    Directory of Open Access Journals (Sweden)

    P. A. Bhobe

    2015-10-01

    Full Text Available Transition metal compounds often undergo spin-charge-orbital ordering due to strong electron-electron correlations. In contrast, low-dimensional materials can exhibit a Peierls transition arising from low-energy electron-phonon-coupling-induced structural instabilities. We study the electronic structure of the tunnel framework compound K_{2}Cr_{8}O_{16}, which exhibits a temperature-dependent (T-dependent paramagnetic-to-ferromagnetic-metal transition at T_{C}=180  K and transforms into a ferromagnetic insulator below T_{MI}=95  K. We observe clear T-dependent dynamic valence (charge fluctuations from above T_{C} to T_{MI}, which effectively get pinned to an average nominal valence of Cr^{+3.75} (Cr^{4+}∶Cr^{3+} states in a 3∶1 ratio in the ferromagnetic-insulating phase. High-resolution laser photoemission shows a T-dependent BCS-type energy gap, with 2G(0∼3.5(k_{B}T_{MI}∼35  meV. First-principles band-structure calculations, using the experimentally estimated on-site Coulomb energy of U∼4  eV, establish the necessity of strong correlations and finite structural distortions for driving the metal-insulator transition. In spite of the strong correlations, the nonintegral occupancy (2.25 d-electrons/Cr and the half-metallic ferromagnetism in the t_{2g} up-spin band favor a low-energy Peierls metal-insulator transition.

  14. Localized versus collective behaviour of d-electrons in transition metal oxide systems of perovskite systems

    Energy Technology Data Exchange (ETDEWEB)

    Rao, C N.R. [Indian Inst. of Tech., Kanpur

    1974-12-01

    The behavior of d-electrons in perovskites of the type LnZO/sub 3/ (Z = trivalent transition metal ion and Ln = rare earth or yttrium) depends on the spin configuration of the transition metal ion. LaTiO/sub 3/ and LaNiO/sub 3/ with low-spin transition metal ions (S = 1/2) are metallic while LaCrO/sub 3/, LnMnO/sub 3/ and LnFeO/sub 3/ with high-spin ions are poor semiconductors exhibiting localized behavior of d-electrons. In rare earth cobaltites, the cobalt ions are present mainly in the diamagnetic low-spin Co /sup III/ state at low temperatures. The Co/sup III/ ions transform to high-spin Co/sup 3 +/ ions with increase in temperature. At higher temperatures, there is electron-transfer from Co/sup 3 +/ to Co/sup III/ions producing intermetallic states. Spin-state transitions are seen in these cobaltites in the range 150-870/sup 0/K. At high temperatures, the cobaltites show evidence for localized-itinerant electron transitions. In La/sub 1-x/ Sr/sub x/CoO/sub 3/ there is onset of ferromagnetism at x > 0.125, at which point there is a structural dicontinuity and electrons become itinerant. The composition with x = 0.5 is metallic and T/sub c/ = 230/sup 0/K. The ferromagnetic component in La/sub 1-x/Sr/sub x/ CoO/sub 3/ increases with x in the range 0.125-0.50. Catalytic properties of rare earth cobaltites appear to be related to the spin state equilibria. (auth)

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

    Science.gov (United States)

    Trushin, Egor; Görling, Andreas

    2018-04-01

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

  16. Determination of electron bunch shape using transition radiation and phase-energy measurements

    Energy Technology Data Exchange (ETDEWEB)

    Crosson, E.R.; Berryman, K.W.; Richman, B.A. [Stanford Univ., CA (United States)] [and others

    1995-12-31

    We present data comparing microbunch temporal information obtained from electron beam phase-energy measurements with that obtained from transition radiation auto-correlation measurements. The data was taken to resolve some of the ambiguities in previous transition radiation results. By measuring the energy spectrum of the electron beam as a function of its phase relative to the accelerating field, phase-energy information was extracted. This data was analyzed using tomographic techniques to reconstruct the phase-space distribution assuming an electron energy dependence of E({var_phi}) = E{sub o} + E{sub acc}cos({var_phi}), where E{sub o} is the energy of an electron entering the field, E{sub acc} is the peak energy gain, and {var_phi} is the phase between the crest of the RF wave and an electron. Temporal information about the beam was obtained from the phase space distribution by taking the one dimensional projection along the time axis. We discuss the use of this technique to verify other transition radiation analysis methods.

  17. Determination of electron bunch shape using transition radiation and phase-energy measurements

    International Nuclear Information System (INIS)

    Crosson, E.R.; Berryman, K.W.; Richman, B.A.

    1995-01-01

    We present data comparing microbunch temporal information obtained from electron beam phase-energy measurements with that obtained from transition radiation auto-correlation measurements. The data was taken to resolve some of the ambiguities in previous transition radiation results. By measuring the energy spectrum of the electron beam as a function of its phase relative to the accelerating field, phase-energy information was extracted. This data was analyzed using tomographic techniques to reconstruct the phase-space distribution assuming an electron energy dependence of E(var-phi) = E o + E acc cos(var-phi), where E o is the energy of an electron entering the field, E acc is the peak energy gain, and var-phi is the phase between the crest of the RF wave and an electron. Temporal information about the beam was obtained from the phase space distribution by taking the one dimensional projection along the time axis. We discuss the use of this technique to verify other transition radiation analysis methods

  18. New trends in the optical and electronic applications of polymers containing transition-metal complexes.

    Science.gov (United States)

    Liu, Shu-Juan; Chen, Yang; Xu, Wen-Juan; Zhao, Qiang; Huang, Wei

    2012-04-13

    Polymers containing transition-metal complexes exhibit excellent optical and electronic properties, which are different from those of polymers with a pure organic skeleton and combine the advantages of both polymers and metal complexes. Hence, research about this class of polymers has attracted more and more interest in recent years. Up to now, a number of novel polymers containing transition-metal complexes have been exploited, and significant advances in their optical and electronic applications have been achieved. In this article, we summarize some new research trends in the applications of this important class of optoelectronic polymers, such as chemo/biosensors, electronic memory devices and photovoltaic devices. Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  19. Probing a molecular electronic transition by two-colour sum-frequency generation spectroscopy

    International Nuclear Information System (INIS)

    Humbert, C.; Dreesen, L.; Nihonyanagi, S.; Masuda, T.; Kondo, T.; Mani, A.A.; Uosaki, K.; Thiry, P.A.; Peremans, A.

    2003-01-01

    We demonstrate that a new emerging technique, two-colour sum-frequency generation (SFG) spectroscopy, can be used to probe the molecular electronic properties of self-assembled monolayers (SAMs). In the CH spectral range (2800-3200 cm -1 ), we show that the sum-frequency generation signal of a porphyrin alkanethiol derivative adsorbed on Pt(1 1 1) reaches a maximum intensity at ∼435 nm SFG wavelength. This wavelength corresponds to the porphyrin moiety specific π-π* molecular electronic transition which is called the Soret or B band. This resonant behaviour is not observed for 1-dodecanethiol SAMs, which are devoid of molecular electronic transition in the investigated visible spectral range

  20. Pulse shape and spectrum of coherent diffraction-limited transition radiation from electron beams

    Energy Technology Data Exchange (ETDEWEB)

    van Tilborg, J.; Schroeder, C.B.; Esarey, E.; Leemans, W.P.

    2003-12-20

    The electric field in the temporal and spectral domain of coherent diffraction-limited transition radiation is studied. An electron bunch, with arbitrary longitudinal momentum distribution, propagating at normal incidence to a sharp metal-vacuum boundary with finite transverse dimension is considered. A general expression for the spatiotemporal electric field of the transition radiation is derived, and closed-form solutions for several special cases are given. The influence of parameters such as radial boundary size, electron momentum distribution, and angle of observation on the waveform (e.g., radiation pulse length and amplitude) are discussed. For a Gaussian electron bunch, the coherent radiation waveform is shown to have a single-cycle profile. Application to a novel THz source based on a laser-driven accelerator is discussed.

  1. Chemistry of bifunctional photoprobes. 3 -- Correlation between the efficiency of CH insertion by photolabile chelating agents and lifetimes of singlet nitrenes by flash photolysis: First example of photochemical attachment of 99mTc-complex with human serum albumin

    International Nuclear Information System (INIS)

    Pandurangi, R.S.; Lusiak, P.; Kuntz, R.R.; Volkert, W.A.; Rogowski, J.; Platz, M.S.

    1998-01-01

    Systematic functionalization of perfluoroaryl azides with chelating agents capable of complexing transition metals produces a new class of bifunctional photolabile chelating agents (BFPCAs). The strategy is shield the azide functionality from the electronic and steric influence of the electron-rich metal Pd through ester and amide bridges raised CH insertion efficiency to unprecedented levels (>92%) in a model solvent (cyclohexane). In contrast, perfluoroaryl azides attached to chelating agents via hydrazones show no significant CH insertion in cyclohexane upon photolysis. Measurements of the lifetimes of the singlet nitrenes derived from these agents by flash photolysis techniques correlate well with the efficiency of CH insertion by demonstrating longer lifetimes (10--50 times) for singlet nitrenes derived from azidotetrafluorinated esters and amides compared with the related hydrazones, which failed to yield significant CH insertion. A representative BFPCA 12 is chelated to diagnostic radionuclide 99m Tc and covalently attached to human serum albumin via photochemical activation extending the favorable bimolecular insertion characteristics of BFPCA to tracer level concentrations in buffer conditions. Flash photolysis experiments correlate singlet nitrene lifetimes with the efficiency of intermolecular insertion reactions. This work provides new photo-cross-linking technology, useful in radiodiagnostics and radiotherapy in nuclear medicine

  2. Effect of superconductivity on the cubic to tetragonal structural transition due to a two-fold degenerate electronic band

    International Nuclear Information System (INIS)

    Ghatak, S.K.; Khanra, B.C.; Ray, D.K.

    1978-01-01

    The effect of the BCS superconductivity on the cubic to tetragonal structural transition arising from a two-fold degenerate electronic band is investigated within the mean field approximation. The phase diagram of the two transitions is given for a half filled esub(g)-band. Modification of the two transitions when they are close together is also discussed. (author)

  3. Ab initio calculation of the electronic spectrum of azobenzene dyes and its impact on the design of optical data storage materials

    DEFF Research Database (Denmark)

    Åstrand, Per-Olof; Ramanujam, P.S.; Hvilsted, Søren

    2000-01-01

    Electronic excitation energies of 16 azobenzene dyes have been calculated by ab initio methods within the second-order polarization propagator approximation (SOPPA). Good agreement with expriment is found for the lowest singlet and triplet states for both the trans- and cis-azobenzene molecules......, the experimental singlet π → π* transitions are reproduced for a set of azobenzene dyes with different electron donor and acceptor groups and the correct shifts in excitation energy are obtained for the different substituents. It has also been demonstrated that ab initio methods can be used to determine suitable...

  4. Effect of electron correlation on the forced electric dipole transition probabilities in fsup(N) systems

    International Nuclear Information System (INIS)

    Jankowski, K.; Smentek-Mielczarek, L.

    1981-01-01

    Results of model studies of the impact of electron correlation on the forced electric dipole transition probabilities between states of the 4fsup(N) configuration are reported for the [ 3 P] 0 - [ 3 F] 4 , [ 3 H] 4 transitions in Pr 3+ : LaCl 3 and for [ 7 F] 0 - [ 5 D] 2 , [ 7 F] 1 - [ 5 D] 1 hypersensitive transitions in Eu 3+ : LaCl 3 . For the former system the correlation effects cause a modification of earlier results by 40-95 per cent, whereas for the latter the probability changes by as much as two orders of magnitude. The great changes found in the case of hypersensitive transitions suggest that electron correlation effects may belong to the most important factors determining the nature of these transitions. Several types of effective correlation operators are considered and their relative importance is discussed. The results indicate that intermediate configurations including g orbitals are very important for the description of correlation effects. (author)

  5. Non-diagonal processes of singlet and ordinary quark production

    International Nuclear Information System (INIS)

    Bejlin, V.A.; Vereshkov, G.M.; Kuksa, V.I.

    1995-01-01

    Non-diagonal processes of singlet and ordinary quark production are analyzed in the model where the down singlet quark mixes with the ordinary ones. The possibility of experimental selection of h-quark effects is demonstrated

  6. First principles study of electronic properties, interband transitions and electron energy loss of α-graphyne

    Science.gov (United States)

    Behzad, Somayeh

    2016-04-01

    The electronic and optical properties of α-graphyne sheet are investigated by using density functional theory. The results confirm that α-graphyne sheet is a zero-gap semimetal. The optical properties of the α-graphyne sheet such as dielectric function, refraction index, electron energy loss function, reflectivity, absorption coefficient and extinction index are calculated for both parallel and perpendicular electric field polarizations. The optical spectra are strongly anisotropic along these two polarizations. For (E ∥ x), absorption edge is at 0 eV, while there is no absorption below 8 eV for (E ∥ z).

  7. Electron-nuclear γ transition spectrum of a nucleus in a multicharged atomic ion

    International Nuclear Information System (INIS)

    Ivanov, L.N.; Letokhov, V.S.

    1987-01-01

    The nuclear emission of absorption spectrum of an atom possesses a set of electron satelites which are due to an alternation of the state of the electron shell. It is shown that the mechanism of formation of the satellites might be different for neutral atoms and high-charge ions. In the first case (loose electron shell) a ''shaking'' of the shell resulting from the interaction between the nucleus and γ quantum is predominant. In the second case (rigid electron shell) the mechanism involves a direct interaction between the γ quantum and electrons. The second mechanism is important in the case of dipole nuclear transitions and dominates at γ quantum energies p 2λ (λ is the nuclear transition multipole order, μ p ∼ 1/2 π is the relative proton mass and z the core mass). In the spectrum of the plasma source the electron satellites corresponding to the γ quantum emission and absorption lines are not overlapped by the Doppler contour of the γ line

  8. Ferromagnetic semiconductor-metal transition in heterostructures of electron doped europium monoxide

    International Nuclear Information System (INIS)

    Stollenwerk, Tobias

    2013-09-01

    In the present work, we develop and solve a self-consistent theory for the description of the simultaneous ferromagnetic semiconductor-metal transition in electron doped Europium monoxide. We investigate two different types of electron doping, Gadolinium impurities and Oxygen vacancies. Besides the conduction band occupation, we can identify low lying spin fluctuations on magnetic impurities as the driving force behind the doping induced enhancement of the Curie temperature. Moreover, we predict the signatures of these magnetic impurities in the spectra of scanning tunneling microscope experiments. By extending the theory to allow for inhomogeneities in one spatial direction, we are able to investigate thin films and heterostructures of Gadolinium doped Europium monoxide. Here, we are able to reproduce the experimentally observed decrease of the Curie temperature with the film thickness. This behavior is attributed to missing coupling partners of the localized 4f moments as well as to an electron depletion at the surface which leads to a reduction of the number of itinerant electrons. By investigating the influence of a metallic substrate onto the phase transition in Gadolinium doped Europium monoxide, we find that the Curie temperature can be increased up to 20%. However, as we show, the underlying mechanism of metal-interface induced charge carrier accumulation is inextricably connected to a suppression of the semiconductor-metal transition.

  9. Ferromagnetic semiconductor-metal transition in heterostructures of electron doped europium monoxide

    Energy Technology Data Exchange (ETDEWEB)

    Stollenwerk, Tobias

    2013-09-15

    In the present work, we develop and solve a self-consistent theory for the description of the simultaneous ferromagnetic semiconductor-metal transition in electron doped Europium monoxide. We investigate two different types of electron doping, Gadolinium impurities and Oxygen vacancies. Besides the conduction band occupation, we can identify low lying spin fluctuations on magnetic impurities as the driving force behind the doping induced enhancement of the Curie temperature. Moreover, we predict the signatures of these magnetic impurities in the spectra of scanning tunneling microscope experiments. By extending the theory to allow for inhomogeneities in one spatial direction, we are able to investigate thin films and heterostructures of Gadolinium doped Europium monoxide. Here, we are able to reproduce the experimentally observed decrease of the Curie temperature with the film thickness. This behavior is attributed to missing coupling partners of the localized 4f moments as well as to an electron depletion at the surface which leads to a reduction of the number of itinerant electrons. By investigating the influence of a metallic substrate onto the phase transition in Gadolinium doped Europium monoxide, we find that the Curie temperature can be increased up to 20%. However, as we show, the underlying mechanism of metal-interface induced charge carrier accumulation is inextricably connected to a suppression of the semiconductor-metal transition.

  10. Kinetic Transition of Crystal Morphology from Nanoparticles to Dendrites during Electron Beam Induced Deposition of Gold

    Science.gov (United States)

    Park, Jeung Hun; Schneider, Nicholas; Bau, Haim; Kodambaka, Suneel; Ross, Frances

    2015-03-01

    We studied the kinetic transition from compact nanoparticle to dendritic morphology during electron beam-induced Au deposition using in situ liquid cell-based transmission electron microcopy. Radiolysis of water by electrons generates radicals and molecular species. Hydrated electrons and hydrogen and hydroxide radicals can act as reducing agents and initiate the reduction of the water-soluble precursor, HAuCl4, resulting in the precipitation of Au as nanostructures. We tracked nucleation, growth, and morphological transition of Au from movies recorded in situ, as a function of irradiated dose and liquid thickness. We identified several distinct regimes that depend on the irradiation time: (1) nucleation; (2) linear volumetric growth; (3) formation of dendritic structures; (4) coalescence and dissolution. A diffusion and reaction model for the radiolytic species and metal ions in the confined geometry of the irradiated volume is used to understand the nucleation sites and morphological transitions. We finally describe how nanoparticles can be made to grow in a stepwise manner by switching the supply of Au ions on and off electrochemically, and discuss possibilities for creating more complex nanostructures. This research was partially funded by the National Science Foundation (DMR-1310639, CMMI-1129722, and CBET-1066573).

  11. Electron spin transition causing structure transformations of earth's interiors under high pressure

    Science.gov (United States)

    Yamanaka, T.; Kyono, A.; Kharlamova, S.; Alp, E.; Bi, W.; Mao, H.

    2012-12-01

    To elucidate the correlation between structure transitions and spin state is one of the crucial problems for understanding the geophysical properties of earth interiors under high pressure. High-pressure studies of iron bearing spinels attract extensive attention in order to understand strong electronic correlation such as the charge transfer, electron hopping, electron high-low spin transition, Jahn-Teller distortion and charge disproponation in the lower mantle or subduction zone [1]. Experiment Structure transitions of Fe3-xSixO4, Fe3-xTixO4 Fe3-xCrxO4 spinel solid solution have been investigated at high pressure up to 60 GPa by single crystal and powder diffraction studies using synchrotron radiation with diamond anvil cell. X-ray emission experiment (XES) at high pressure proved the spin transition of Fe-Kβ from high spin (HS) to intermediate spin state (IS) or low spin state (LS). Mössbauer experiment and Raman spectra study have been also conducted for deformation analysis of Fe site and confirmation of the configuration change of Fe atoms. Jahn-Teller effect A cubic-to-tetragonal transition under pressure was induced by Jahn-Teller effect of IVFe2+ (3d6) in the tetrahedral site of Fe2TiO4 and FeCr2O4, providing the transformation from 43m (Td) to 42m (D2d). Tetragonal phase is formed by the degeneracy of e orbital of Fe2+ ion. Their c/a ratios are c/adisordered in the M2 site. At pressures above 53 GPa, Fe2TiO4 structure further transforms to Pmma. This structure change results in the order-disorder transition [2]. New structure of Fe2SiO4 The spin transition exerts an influence to Fe2SiO4 spinel structure and triggers two distinct curves of the lattice constant in the spinel phase. The reversible structure transition from cubic to pseudo-rhombohedral phase was observed at about 45 GPa. This transition is induced by the 20% shrinkage of ionic radius of VIFe2+at the low sin state. Laser heating experiment at 1500 K has confirmed the decomposition from the

  12. Regimes of radiative and nonradiative transitions in transport through an electronic system in a photon cavity reaching a steady state

    Science.gov (United States)

    Gudmundsson, Vidar; Jonsson, Thorsteinn H.; Bernodusson, Maria Laura; Abdullah, Nzar Rauf; Sitek, Anna; Goan, Hsi-Sheng; Tang, Chi-Shung; Manolescu, Andrei

    2017-01-01

    We analyze how a multilevel many-electron system in a photon cavity approaches the steady state when coupled to external leads. When a plunger gate is used to lower cavity photon dressed one- and two-electron states below the bias window defined by the external leads, we can identify one regime with nonradiative transitions dominating the electron transport, and another regime with radiative transitions. Both transitions trap the electrons in the states below the bias bringing the system into a steady state. The order of the two regimes and their relative strength depends on the location of the bias window in the energy spectrum of the system and the initial conditions.

  13. Electron heating mode transition induced by mixing radio frequency and ultrahigh frequency dual frequency powers in capacitive discharges

    International Nuclear Information System (INIS)

    Sahu, B. B.; Han, Jeon G.

    2016-01-01

    Electron heating mode transitions induced by mixing the low- and high-frequency power in dual-frequency nitrogen discharges at 400 mTorr pressure are presented. As the low-frequency (13.56 MHz) power decreases and high-frequency (320 MHz) power increases for the fixed power of 200 W, there is a transition of electron energy distribution function (EEDF) from Druyvesteyn to bi-Maxwellian type characterized by a distinguished warm electron population. It is shown that this EEDF evolution is attributed to the transition from collisional to collisionless stochastic heating of the low-energy electrons.

  14. Interplay between singlet and triplet excited states in a conformationally locked donor–acceptor dyad

    KAUST Repository

    Filatov, Mikhail A.

    2015-10-13

    The synthesis and photophysical characterization of a palladium(II) porphyrin – anthracene dyad bridged via short and conformationally rigid bicyclo[2.2.2]octadiene spacer were achieved. A spectroscopic investigation of the prepared molecule in solution has been undertaken to study electronic energy transfer in excited singlet and triplet states between the anthracene and porphyrin units. By using steady-state and time-resolved photoluminescence spectroscopy it was shown that excitation of the singlet excited state of the anthracene leads to energy transfer to the lower-lying singlet state of porphyrin. Alternatively, excitation of the porphyrin followed by intersystem crossing to the triplet state leads to very fast energy transfer to the triplet state of anthracene. The rate of this energy transfer has been determined by transient absorption spectroscopy. Comparative studies of the dynamics of triplet excited states of the dyad and reference palladium octaethylporphyrin (PdOEP) have been performed.

  15. Interplay between singlet and triplet excited states in a conformationally locked donor–acceptor dyad

    KAUST Repository

    Filatov, Mikhail A.; Etzold, Fabian; Gehrig, Dominik; Laquai, Fré dé ric; Busko, Dmitri; Landfester, Katharina; Baluschev, Stanislav

    2015-01-01

    The synthesis and photophysical characterization of a palladium(II) porphyrin – anthracene dyad bridged via short and conformationally rigid bicyclo[2.2.2]octadiene spacer were achieved. A spectroscopic investigation of the prepared molecule in solution has been undertaken to study electronic energy transfer in excited singlet and triplet states between the anthracene and porphyrin units. By using steady-state and time-resolved photoluminescence spectroscopy it was shown that excitation of the singlet excited state of the anthracene leads to energy transfer to the lower-lying singlet state of porphyrin. Alternatively, excitation of the porphyrin followed by intersystem crossing to the triplet state leads to very fast energy transfer to the triplet state of anthracene. The rate of this energy transfer has been determined by transient absorption spectroscopy. Comparative studies of the dynamics of triplet excited states of the dyad and reference palladium octaethylporphyrin (PdOEP) have been performed.

  16. Recycling and imaging of nuclear singlet hyperpolarization

    DEFF Research Database (Denmark)

    Pileio, Giuseppe; Bowen, Sean; Laustsen, Christoffer

    2013-01-01

    observation of the same batch of polarized nuclei over a period of 30 min and more. We report a recycling protocol in which the enhanced nuclear polarization achieved by dissolution-DNP is observed with full intensity and then returned to singlet order. MRI experiments may be run on a portion of the available...

  17. Singlet fermionic dark matter with Veltman conditions

    Science.gov (United States)

    Kim, Yeong Gyun; Lee, Kang Young; Nam, Soo-hyeon

    2018-07-01

    We reexamine a renormalizable model of a fermionic dark matter with a gauge singlet Dirac fermion and a real singlet scalar which can ameliorate the scalar mass hierarchy problem of the Standard Model (SM). Our model setup is the minimal extension of the SM for which a realistic dark matter (DM) candidate is provided and the cancellation of one-loop quadratic divergence to the scalar masses can be achieved by the Veltman condition (VC) simultaneously. This model extension, although renormalizable, can be considered as an effective low-energy theory valid up to cut-off energies about 10 TeV. We calculate the one-loop quadratic divergence contributions of the new scalar and fermionic DM singlets, and constrain the model parameters using the VC and the perturbative unitarity conditions. Taking into account the invisible Higgs decay measurement, we show the allowed region of new physics parameters satisfying the recent measurement of relic abundance. With the obtained parameter set, we predict the elastic scattering cross section of the new singlet fermion into target nuclei for a direct detection of the dark matter. We also perform the full analysis with arbitrary set of parameters without the VC as a comparison, and discuss the implication of the constraints by the VC in detail.

  18. Update on scalar singlet dark matter

    NARCIS (Netherlands)

    Cline, J.M.; Scott, P.; Kainulainen, K.; Weniger, C.

    2013-01-01

    One of the simplest models of dark matter is where a scalar singlet field S comprises some or all of the dark matter and interacts with the standard model through an vertical bar H vertical bar S-2(2) coupling to the Higgs boson. We update the present limits on the model from LHC searches for

  19. Photophysical characterization and time-resolved spectroscopy of a anthradithiophene dimer: exploring the role of conformation in singlet fission

    KAUST Repository

    Dean, Jacob C.

    2017-08-18

    highlights the sensitivity of the electronic coupling element between the singlet and correlated triplet pair states, to the dimer conformation in dictating singlet fission efficiency even when the energetic requirements are met.

  20. Theoretical study of singlet oxygen molecule generation via an exciplex with valence-excited thiophene.

    Science.gov (United States)

    Sumita, Masato; Morihashi, Kenji

    2015-02-05

    Singlet-oxygen [O2((1)Δg)] generation by valence-excited thiophene (TPH) has been investigated using multireference Møller-Plesset second-order perturbation (MRMP2) theory of geometries optimized at the complete active space self-consistent field (CASSCF) theory level. Our results indicate that triplet TPH(1(3)B2) is produced via photoinduced singlet TPH(2(1)A1) because 2(1)A1 TPH shows a large spin-orbit coupling constant with the first triplet excited state (1(3)B2). The relaxed TPH in the 1(3)B2 state can form an exciplex with O2((3)Σg(-)) because this exciplex is energetically more stable than the relaxed TPH. The formation of the TPH(1(3)B2) exciplex with O2((3)Σg(-)) whose total spin multiplicity is triplet (T1 state) increases the likelihood of transition from the T1 state to the singlet ground or first excited singlet state. After the transition, O2((1)Δg) is emitted easily although the favorable product is that from a 2 + 4 cycloaddition reaction.

  1. Initial Clinical Experience Performing Patient Treatment Verification With an Electronic Portal Imaging Device Transit Dosimeter

    Energy Technology Data Exchange (ETDEWEB)

    Berry, Sean L., E-mail: BerryS@MSKCC.org [Department of Applied Physics and Applied Mathematics, Columbia University, New York, New York (United States); Department of Medical Physics, Memorial Sloan-Kettering Cancer Center, New York, New York (United States); Polvorosa, Cynthia; Cheng, Simon; Deutsch, Israel; Chao, K. S. Clifford; Wuu, Cheng-Shie [Department of Radiation Oncology, Columbia University, New York, New York (United States)

    2014-01-01

    Purpose: To prospectively evaluate a 2-dimensional transit dosimetry algorithm's performance on a patient population and to analyze the issues that would arise in a widespread clinical adoption of transit electronic portal imaging device (EPID) dosimetry. Methods and Materials: Eleven patients were enrolled on the protocol; 9 completed and were analyzed. Pretreatment intensity modulated radiation therapy (IMRT) patient-specific quality assurance was performed using a stringent local 3%, 3-mm γ criterion to verify that the planned fluence had been appropriately transferred to and delivered by the linear accelerator. Transit dosimetric EPID images were then acquired during treatment and compared offline with predicted transit images using a global 5%, 3-mm γ criterion. Results: There were 288 transit images analyzed. The overall γ pass rate was 89.1% ± 9.8% (average ± 1 SD). For the subset of images for which the linear accelerator couch did not interfere with the measurement, the γ pass rate was 95.7% ± 2.4%. A case study is presented in which the transit dosimetry algorithm was able to identify that a lung patient's bilateral pleural effusion had resolved in the time between the planning CT scan and the treatment. Conclusions: The EPID transit dosimetry algorithm under consideration, previously described and verified in a phantom study, is feasible for use in treatment delivery verification for real patients. Two-dimensional EPID transit dosimetry can play an important role in indicating when a treatment delivery is inconsistent with the original plan.

  2. Electron tunneling studies of ultrathin films near the superconductor-to-insulator transition

    International Nuclear Information System (INIS)

    Valles, J.M. Jr.; Garno, J.P.

    1994-01-01

    Electron tunneling measurements on ultrathin quench-condensed films near the superconductor-to-insulator (SI) transition reveal that the superconducting state degrades with increasing normal state sheet resistance, R □ , in a manner that depends strongly on film morphology. In homogeneously disordered films, the superconducting energy gap Δ 0 decreases continuously and appears to go to zero at the SI transition. In granular films the transport properties degrade while Δ 0 remains constant. Measurements in the normal state reveal disorder enhanced e - -e - interaction corrections to the density of states. These effects are strong and depend on morphology in a manner that is consistent with their playing an important role in driving the SI transition. (orig.)

  3. Deep Learning the Quantum Phase Transitions in Random Electron Systems: Applications to Three Dimensions

    Science.gov (United States)

    Ohtsuki, Tomi; Ohtsuki, Tomoki

    2017-04-01

    Three-dimensional random electron systems undergo quantum phase transitions and show rich phase diagrams. Examples of the phases are the band gap insulator, Anderson insulator, strong and weak topological insulators, Weyl semimetal, and diffusive metal. As in the previous paper on two-dimensional quantum phase transitions [J. Phys. Soc. Jpn. 85, 123706 (2016)], we use an image recognition algorithm based on a multilayered convolutional neural network to identify which phase the eigenfunction belongs to. The Anderson model for localization-delocalization transition, the Wilson-Dirac model for topological insulators, and the layered Chern insulator model for Weyl semimetal are studied. The situation where the standard transfer matrix approach is not applicable is also treated by this method.

  4. Electronic structure and high pressure phase transition in LaSb and CeSb

    International Nuclear Information System (INIS)

    Mathi Jaya, S.; Sanyal, S.P.

    1992-09-01

    The electronic structure and high pressure structural phase transition in cerium and lanthanum antimonides have been investigated using the tight binding LMTO method. The calculation of total energy reveals that the simple tetragonal structure is found to be stable at high pressures for both the compounds. In the case of LaSb, the calculated value of the equilibrium cell volume and the cell volume at which phase transition occurs are found to have a fairly good agreement with the experimental results. However, in the case of CeSb, the agreement is not as good as in LaSb. We also predicted the most favoured c/a value in the high pressure phase (simple tetragonal) for these compounds. Further we present the calculated results on the electronic structure of these systems at the equilibrium as well as at the reduced cell volumes. (author). 8 refs, 11 figs, 1 tab

  5. Plasma phase transition in dense hydrogen and electron-hole plasmas

    CERN Document Server

    Filinov, V S; Levashov, P R; Fortov, V E; Ebeling, W; Schlanges, M; Koch, S W

    2003-01-01

    Plasma phase transitions in dense hydrogen and electron-hole plasmas are investigated by direct path integral Monte Carlo methods. The phase boundary of the electron-hole liquid in germanium is calculated and is found to agree reasonably well with the known experimental results. Analogous behaviour is found for high-density hydrogen. For a temperature of T = 10 000 K it is shown that the internal energy is lowered due to droplet formation for densities between 10 sup 2 sup 3 cm sup - sup 3 and 10 sup 2 sup 4 cm sup - sup 3.

  6. Effects of correlation in transition radiation of super-short electron bunches

    Science.gov (United States)

    Danilova, D. K.; Tishchenko, A. A.; Strikhanov, M. N.

    2017-07-01

    The effect of correlations between electrons in transition radiation is investigated. The correlation function is obtained with help of the approach similar to the Debye-Hückel theory. The corrections due to correlations are estimated to be near 2-3% for the parameters of future projects SINBAD and FLUTE for bunches with extremely small lengths (∼1-10 fs). For the bunches with number of electrons about ∼ 2.5 ∗1010 and more, and short enough that the radiation would be coherent, the corrections due to correlations are predicted to reach 20%.

  7. Electronic structure and magnetism in transition metals doped 8-hydroxy-quinoline aluminum.

    Science.gov (United States)

    Baik, Jeong Min; Shon, Yoon; Lee, Seung Joo; Jeong, Yoon Hee; Kang, Tae Won; Lee, Jong-Lam

    2008-10-15

    We report the room-temperature ferromagnetism in transition metals (Co, Ni)-doped 8-hydroxy-quinoline aluminum (Alq3) by thermal coevaporation of high purity metal and Alq3 powders. For 5% Co-doped Alq3, a maximum magnetization of approximately 0.33 microB/Co at 10 K was obtained and ferromagnetic behavior was observed up to 300 K. The Co atoms interact chemically with O atoms and provide electrons to Alq3, forming new states acting as electron trap sites. From this, it is suggested that ferromagnetism may be associated with the strong chemical interaction of Co atoms and Alq3 molecules.

  8. Electron impact excitation of complex atoms and ions. Pt. 2: forbidden transitions in Ni+

    International Nuclear Information System (INIS)

    Watts, M.S.T.; Berrington, K.A.; Burke, P.G.

    1996-01-01

    This letter reports the first application of the new R-matrix program package RMATRX II to electron impact excitation of a near neutral open d-shell ion. In this calculation for Ni + , all states corresponding to the configuration 3d 9 , 3d 8 4s and 3d 8 4p have been included in the expansion of the total wavefunction. Thermally averaged collision strengths for forbidden transitions involving the even parity states are presented in tabular form for temperatures between 5000 K and 20 000 K. The importance of including accurate C1 expansions for both the target and the (N + 1)-electron terms is demonstrated. (Author)

  9. Emission and electron transitions in an atom interacting with an ultrashort electromagnetic pulse

    International Nuclear Information System (INIS)

    Matveev, V.I.

    2003-01-01

    Electron transitions and emission of an atom interacting with a spatially inhomogeneous ultrashort electromagnetic pulse are considered. The excitation and ionization probabilities are obtained as well as the spectra and cross sections of the reemission of such a pulse by atoms. By way of an example, one- and two-electron inelastic processes accompanying the interaction of ultrashort pulses with hydrogen- and helium-like atoms are considered. The developed technique makes it possible to take into account exactly the spatial nonuniformity of the ultrashort pulse field and photon momenta in the course of reemission

  10. Suppression of the Transit -Time Instability in Large-Area Electron Beam Diodes

    Science.gov (United States)

    Myers, Matthew C.; Friedman, Moshe; Swanekamp, Stephen B.; Chan, Lop-Yung; Ludeking, Larry; Sethian, John D.

    2002-12-01

    Experiment, theory, and simulation have shown that large-area electron-beam diodes are susceptible to the transit-time instability. The instability modulates the electron beam spatially and temporally, producing a wide spread in electron energy and momentum distributions. The result is gross inefficiency in beam generation and propagation. Simulations indicate that a periodic, slotted cathode structure that is loaded with resistive elements may be used to eliminate the instability. Such a cathode has been fielded on one of the two opposing 60 cm × 200 cm diodes on the NIKE KrF laser at the Naval Research Laboratory. These diodes typically deliver 600 kV, 500 kA, 250 ns electron beams to the laser cell in an external magnetic field of 0.2 T. We conclude that the slotted cathode suppressed the transit-time instability such that the RF power was reduced by a factor of 9 and that electron transmission efficiency into the laser gas was improved by more than 50%.

  11. Suppression of the transit-time instability in large-area electron beam diodes

    International Nuclear Information System (INIS)

    Myers, Matthew C.; Friedman, Moshe; Sethian, John D.; Swanekamp, Stephen B.; Chan, L.-Y.; Ludeking, Larry

    2002-01-01

    Experiment, theory, and simulation have shown that large-area electron-beam diodes are susceptible to the transit-time instability. The instability modulates the electron beam spatially and temporally, producing a wide spread in electron energy and momentum distributions. The result is gross inefficiency in beam generation and propagation. Simulations indicate that a periodic, slotted cathode structure that is loaded with resistive elements may be used to eliminate the instability. Such a cathode has been fielded on one of the two opposing 60 cm x 200 cm diodes on the NIKE KrF laser at the Naval Research Laboratory. These diodes typically deliver 600 kV, 500 kA, 250 ns electron beams to the laser cell in an external magnetic field of 0.2 T. We conclude that the slotted cathode suppressed the transit-time instability such that the RF power was reduced by a factor of 9 and that electron transmission efficiency into the laser gas was improved by more than 50%

  12. Influence of host matrices on krypton electron binding energies and KLL Auger transition energies

    Czech Academy of Sciences Publication Activity Database

    Inoyatov, A. K.; Perevoshchikov, L. L.; Kovalík, Alojz; Filosofov, D. V.; Yushkevich, Yu. V.; Ryšavý, Miloš; Lee, B. Q.; Kibédi, T.; Stuchbery, A. E.; Zhdanov, V. S.

    2014-01-01

    Roč. 197, DEC (2014), s. 64-71 ISSN 0368-2048 R&D Projects: GA ČR(CZ) GAP203/12/1896; GA MŠk LG14004 Institutional support: RVO:61389005 Keywords : Kr-83 * Rb-83 * Sr-83 * electron binding energy * KLL transitions * natural atomic level width * multiconfiguration Dirac-Fock calculations Subject RIV: BG - Nuclear, Atomic and Molecular Physics, Colliders Impact factor: 1.436, year: 2014

  13. Quantum Geometry: Relativistic energy approach to cooperative electron-nucleary-transition spectrum

    Directory of Open Access Journals (Sweden)

    Ольга Юрьевна Хецелиус

    2014-11-01

    Full Text Available An advanced relativistic energy approach is presented and applied to calculating parameters of electron-nuclear 7-transition spectra of nucleus in the atom. The intensities of the spectral satellites are defined in the relativistic version of the energy approach (S-matrix formalism, and gauge-invariant quantum-electrodynamical perturbation theory with the Dirac-Kohn-Sham density-functional zeroth approximation.

  14. Intramolecular dynamics due to electron transitions: from photoelectron spectroscopy to Femtochemistry

    International Nuclear Information System (INIS)

    Gadzuk, J.W.

    1999-01-01

    Select spectroscopic and chemical physics problems associated with atomic motion triggered by electronic transitions are the topics of this paper. The story starts with the initial stimulation provided by Dick Brundle's photoelectron spectroscopy studies of adsorbed molecules and continues to contemporary examples in photoelectron spectroscopy and Femtochemistry, all of which are theoretically modelled within a unified framework of time-dependent, driven oscillators and decaying states. (Copyright (c) 1999 Elsevier Science B.V., Amsterdam. All rights reserved.)

  15. Collisional-radiative model for neutral helium in plasma. Excitation cross section and singlet-triplet wavefunction mixing

    Energy Technology Data Exchange (ETDEWEB)

    Goto, Motoshi [National Inst. for Fusion Science, Toki, Gifu (Japan); Fujimoto, Takashi

    1997-10-01

    We have revised the collisional-radiative (CR) model code of neutral helium (T. Fujimoto, JQSRT 21, 1979). The spin-orbit interaction gives rise to mixing of the wavefunctions of the singlet and triplet states. The degree of the mixing depends on the magnetic field, and at the field strength of the level-anticrossings complete mixing, or complete breakdown of the L-S coupling scheme, occurs. We have approximately incorporated this effect into the code. We have reviewed the excitation cross section data for electron impacts. For transitions starting from the ground state, the recent assessment by the group led by Dr. de Heer is judged satisfactory. For transitions from the metastable levels the assessment by the same group appears rather conservative; there remains a question about the cross section values near the threshold. For transitions between different-l levels within the same multiplicity and same n, a semi-empirical formula based on the Born cross section gives a good agreement with experiment. Proton impacts are also considered for these transitions. We compare the new cross sections with those used in the original version. These cross sections for transitions starting from the metastable levels are fitted by analytical formulas and the parameter values are given. We also give parameter values for the excitation rate coefficient for these transitions as well as for transitions starting from the ground state. With all the above revisions incorporated into the CR model code, we have calculated the energy loss rates and the line intensity ratios for the purpose of plasma diagnostics, where the effect of a magnetic field is noted. The calculated population distribution over excited levels are compared with experiment, and a tentative conclusion is drawn concerning the excitation cross section from the metastable level. (author)

  16. Entanglement and Metrology with Singlet-Triplet Qubits

    Science.gov (United States)

    Shulman, Michael Dean

    Electron spins confined in semiconductor quantum dots are emerging as a promising system to study quantum information science and to perform sensitive metrology. Their weak interaction with the environment leads to long coherence times and robust storage for quantum information, and the intrinsic tunability of semiconductors allows for controllable operations, initialization, and readout of their quantum state. These spin qubits are also promising candidates for the building block for a scalable quantum information processor due to their prospects for scalability and miniaturization. However, several obstacles limit the performance of quantum information experiments in these systems. For example, the weak coupling to the environment makes inter-qubit operations challenging, and a fluctuating nuclear magnetic field limits the performance of single-qubit operations. The focus of this thesis will be several experiments which address some of the outstanding problems in semiconductor spin qubits, in particular, singlet-triplet (S-T0) qubits. We use these qubits to probe both the electric field and magnetic field noise that limit the performance of these qubits. The magnetic noise bath is probed with high bandwidth and precision using novel techniques borrowed from the field of Hamiltonian learning, which are effective due to the rapid control and readout available in S-T 0 qubits. These findings allow us to effectively undo the undesired effects of the fluctuating nuclear magnetic field by tracking them in real-time, and we demonstrate a 30-fold improvement in the coherence time T2*. We probe the voltage noise environment of the qubit using coherent qubit oscillations, which is partially enabled by control of the nuclear magnetic field. We find that the voltage noise bath is frequency-dependent, even at frequencies as high as 1MHz, and it shows surprising and, as of yet, unexplained temperature dependence. We leverage this knowledge of the voltage noise environment, the

  17. The electronic and optical properties of germanium tellurite glasses containing various transition metal oxides

    International Nuclear Information System (INIS)

    Khan, M.N.

    1988-01-01

    Various transition metal oxides, such as TiO 2 , V 2 O 5 , NiO, CuO, and ZnO are added to germanium-tellurite glass and measurements are reported of the electrical conductivity, density, optical absorption, infra-red absorption spectra, and electron spin resonance. It is found that the d.c. conductivity of glasses containing the same amount of V 2 O 5 is higher than that of germanium tellurite glasses containing a similar amount of other transition metal oxides, and is due to hopping between localized states. The optical absorption measurements show that the fundamental absorption edge is a function of glass composition and the optical absorption is due to forbidden indirect transitions. From the infra-red absorption spectra, it is found that the addition of transition metal oxides does not introduce any new absorption band in the infra-red spectrum of germanium tellurite glasses. A small shift of existing absorptions toward higher wave number is observed. The ESR measurements revealed that some transition metal ions are diamagnetic while others are paramagnetic in the glass network. (author)

  18. Free-Free Transitions in the Presence of Laser Fields at Very Low Incident Electron Energy

    Science.gov (United States)

    Bhatia, A. K.; Sinha, Chandana

    2010-01-01

    We study the free-free transition in electron-hydrogenic systems in ground state in presence of an external laser field at very loud incident energies. The laser field is treated classically while the collision dynamics is treated quantum mechanically. The laser field is chosen to be monochromatic, linearly polarized and homogeneous. The incident electron is considered to be dressed by the laser in a nonperturbative manner by choosing a Volkov wave function for it. The scattering weave function for the electron is solved numerically by taking into account the effect of the electron exchange, short-range as well as of the long-range interactions to get the S and P wave phase shifts while for the higher angular momentum phase shifts the exchange approximation has only been considered. We calculate the laser assisted differential cross sections (LADCS) for the aforesaid free-free transition process for single photon absorption/emission. The laser intensity is chosen to be much less than the atomic field intensity. A strong suppression is noted in the LADCS as compared to the field free (FF) cross sections. Unlike the FF ones, the LADCS exhibit some oscillations having a distinct maximum at a low value of the scattering angle depending on the laser parameters as well as on the incident energies.

  19. Electron-Impact Excitation of Uracil Luminescence on a Ceramic Surface

    Science.gov (United States)

    Shafranyosh, I. I.; Mitropolskiy, I. E.; Kuzma, V. V.; Svyda, Yu. Yu.; Sukhoviya, M. I.

    2018-03-01

    Photoelectron spectroscopy was applied to pyrimidine nitrogenous bases, an important class of six-membered heterocyclic compounds incorporated into nucleic acids. The emission spectrum of uracil adsorbed on a ceramic surface that was obtained by bombardment with 600-eV electrons in a high vacuum was analyzed. Broad bands with maxima at 335, 435, and 495 nm were observed in the UV and visible regions. The strongest band (λ = 335 nm) was attributed to fluorescence and corresponded to a singlet-singlet transition from the first excited electronic state into the molecular ground state. Electronic transitions from a triplet T1 into the ground state formed a weaker phosphorescence band (λ = 435 nm). The nature of the band maximum at 495 nm is discussed. The obtained luminescence spectrum was compared with photoluminescence spectra in various phases.

  20. Electronic and optical properties of vacancy defects in single-layer transition metal dichalcogenides

    Science.gov (United States)

    Khan, M. A.; Erementchouk, Mikhail; Hendrickson, Joshua; Leuenberger, Michael N.

    2017-06-01

    A detailed first-principles study has been performed to evaluate the electronic and optical properties of single-layer (SL) transition metal dichalcogenides (TMDCs) (M X 2 ; M = transition metal such as Mo, W, and X = S, Se, Te), in the presence of vacancy defects (VDs). Defects usually play an important role in tailoring electronic, optical, and magnetic properties of semiconductors. We consider three types of VDs in SL TMDCs: (i) X vacancy, (ii) X2 vacancy, and (iii) M vacancy. We show that VDs lead to localized defect states (LDS) in the band structure, which in turn gives rise to sharp transitions in in-plane and out-of-plane optical susceptibilities, χ∥ and χ⊥. The effects of spin-orbit coupling (SOC) are also considered. We find that SOC splitting in LDS is directly related to the atomic number of the transition metal atoms. Apart from electronic and optical properties we also find magnetic signatures (local magnetic moment of ˜μB ) in MoSe2 in the presence of the Mo vacancy, which breaks the time-reversal symmetry and therefore lifts the Kramers degeneracy. We show that a simple qualitative tight-binding model (TBM), involving only the hopping between atoms surrounding the vacancy with an on-site SOC term, is sufficient to capture the essential features of LDS. In addition, the existence of the LDS can be understood from the solution of the two-dimensional Dirac Hamiltonian by employing infinite mass boundary conditions. In order to provide a clear description of the optical absorption spectra, we use group theory to derive the optical selection rules between LDS for both χ∥ and χ⊥.

  1. Magnetoresistance engineering and singlet/triplet switching in InAs nanowire quantum dots with ferromagnetic sidegates

    Science.gov (United States)

    Fábián, G.; Makk, P.; Madsen, M. H.; Nygârd, J.; Schönenberger, C.; Baumgartner, A.

    2016-11-01

    We present magnetoresistance (MR) experiments on an InAs nanowire quantum dot device with two ferromagnetic sidegates (FSGs) in a split-gate geometry. The wire segment can be electrically tuned to a single dot or to a double dot regime using the FSGs and a backgate. In both regimes we find a strong MR and a sharp MR switching of up to 25% at the field at which the magnetizations of the FSGs are inverted by the external field. The sign and amplitude of the MR and the MR switching can both be tuned electrically by the FSGs. In a double dot regime close to pinch-off we find two sharp transitions in the conductance, reminiscent of tunneling MR (TMR) between two ferromagnetic contacts, with one transition near zero and one at the FSG switching fields. These surprisingly rich characteristics we explain in several simple resonant tunneling models. For example, the TMR-like MR can be understood as a stray-field controlled transitions between singlet and triplet double dot states. Such local magnetic fields are the key elements in various proposals to engineer novel states of matter and may be used for testing electron spin based Bell inequalities.

  2. A comparative study of different methods for calculating electronic transition rates

    Science.gov (United States)

    Kananenka, Alexei A.; Sun, Xiang; Schubert, Alexander; Dunietz, Barry D.; Geva, Eitan

    2018-03-01

    We present a comprehensive comparison of the following mixed quantum-classical methods for calculating electronic transition rates: (1) nonequilibrium Fermi's golden rule, (2) mixed quantum-classical Liouville method, (3) mean-field (Ehrenfest) mixed quantum-classical method, and (4) fewest switches surface-hopping method (in diabatic and adiabatic representations). The comparison is performed on the Garg-Onuchic-Ambegaokar benchmark charge-transfer model, over a broad range of temperatures and electronic coupling strengths, with different nonequilibrium initial states, in the normal and inverted regimes. Under weak to moderate electronic coupling, the nonequilibrium Fermi's golden rule rates are found to be in good agreement with the rates obtained via the mixed quantum-classical Liouville method that coincides with the fully quantum-mechanically exact results for the model system under study. Our results suggest that the nonequilibrium Fermi's golden rule can serve as an inexpensive yet accurate alternative to Ehrenfest and the fewest switches surface-hopping methods.

  3. Do electronic transitions contribute to the thermodynamics of condensed UO2

    International Nuclear Information System (INIS)

    MacInnes, D.A.

    1979-01-01

    Recent analysis of the role of electronic transitions in the thermophysical properties of UO 2 is surveyed. It is concluded to be highly likely that the 5f 2 electrons on the U 4+ metal ion play a major role in both the specific heat and thermal conductivity, in that they are primarily responsible for the large 'anomalous' increase displayed by each of these quantities between T = 1600 0 K and Tm = 3100 0 K. This has important implications for reactor analysis, since to obtain the required data for molten fuel one must extrapolate existing data through a wide range in temperature, and the behaviour of the electronic mechanisms may be expected to extrapolate quite differently from that of the mechanisms in current use (Frenkel defect generation and internal radiative heat transfer). (orig.) [de

  4. Forbidden transitions in excitation by electron impact in Co3+: an R-matrix approach

    International Nuclear Information System (INIS)

    Stancalie, V

    2011-01-01

    Collision strengths for the electron-impact excitation of forbidden transitions between 136 terms arising from 3d 6 , 3d 5 4s and 3d 5 4p configurations of Co 3+ have been calculated using the R-matrix method. The accuracy of a series of models for the target terms was considered, which form the basis for R-matrix collision calculations. The importance of including configuration interaction wave functions both in the target-state expansion and in the (N+1)-electron quadratically integrable function expansion is discussed. Collision strengths were calculated for incident electron energies up to 6 Ryd. These results are believed to be the first such values for this system and will be important for plasma modelling.

  5. Strain-induced phase transition and electron spin-polarization in graphene spirals.

    Science.gov (United States)

    Zhang, Xiaoming; Zhao, Mingwen

    2014-07-16

    Spin-polarized triangular graphene nanoflakes (t-GNFs) serve as ideal building blocks for the long-desired ferromagnetic graphene superlattices, but they are always assembled to planar structures which reduce its mechanical properties. Here, by joining t-GNFs in a spiral way, we propose one-dimensional graphene spirals (GSs) with superior mechanical properties and tunable electronic structures. We demonstrate theoretically the unique features of electron motion in the spiral lattice by means of first-principles calculations combined with a simple Hubbard model. Within a linear elastic deformation range, the GSs are nonmagnetic metals. When the axial tensile strain exceeds an ultimate strain, however, they convert to magnetic semiconductors with stable ferromagnetic ordering along the edges. Such strain-induced phase transition and tunable electron spin-polarization revealed in the GSs open a new avenue for spintronics devices.

  6. Bactericidal action of photogenerated singlet oxygen from photosensitizers used in plaque disclosing agents.

    Directory of Open Access Journals (Sweden)

    Kirika Ishiyama

    Full Text Available BACKGROUND: Photodynamic therapy (PDT has been suggested as an efficient clinical approach for the treatment of dental plaque in the field of dental care. In PDT, once the photosensitizer is irradiated with light of a specific wavelength, it transfers the excitation energy to molecular oxygen, which gives rise to singlet oxygen. METHODOLOGY/PRINCIPAL FINDINGS: Since plaque disclosing agents usually contain photosensitizers such as rose bengal, erythrosine, and phloxine, they could be used for PTD upon photoactivation. The aim of the present study is to compare the ability of these three photosensitizers to produce singlet oxygen in relation to their bactericidal activity. The generation rates of singlet oxygen determined by applying an electron spin resonance technique were in the order phloxine > erythrosine ≒ rose bengal. On the other hand, rose bengal showed the highest bactericidal activity against Streptococcus mutans, a major causative pathogen of caries, followed by erythrosine and phloxine, both of which showed activity similar to each other. One of the reasons for the discrepancy between the singlet oxygen generating ability and bactericidal activity was the incorporation efficiency of the photosensitizers into the bacterial cells. The incorporation rate of rose bengal was the highest among the three photosensitizers examined in the present study, likely leading to the highest bactericidal activity. Meanwhile, the addition of L-histidine, a singlet oxygen quencher, cancelled the bactericidal activity of any of the three photoactivated photosensitizers, proving that singlet oxygen was responsible for the bactericidal action. CONCLUSIONS: It is strongly suggested that rose bengal is a suitable photosensitizer for the plaque disclosing agents as compared to the other two photosensitizers, phloxine and erythrosine, when used for PDT.

  7. Transition radiation spectra of electrons from 1 to 10 GeV/c in regular and irregular radiators

    International Nuclear Information System (INIS)

    Andronic, A.; Appelshaeuser, H.; Bailhache, R.; Baumann, C.; Braun-Munzinger, P.; Bucher, D.; Busch, O.; Catanescu, V.; Chernenko, S.; Christakoglou, P.; Fateev, O.; Freuen, S.; Garabatos, C.; Gottschlag, H.; Gunji, T.; Hamagaki, H.; Herrmann, N.; Hoppe, M.; Lindenstruth, V.; Lippmann, C.; Morino, Y.; Panebratsev, Yu.; Petridis, A.; Petrovici, M.; Rusanov, I.; Sandoval, A.; Saito, S.; Schicker, R.; Soltveit, H.K.; Stachel, J.; Stelzer, H.; Vassiliou, M.; Vulpescu, B.; Wessels, J.P.; Wilk, A.; Yurevich, V.; Zanevsky, Yu.

    2006-01-01

    We present measurements of the spectral distribution of transition radiation generated by electrons of momentum 1-10 GeV/c in different radiator types. We investigate periodic foil radiators and irregular foam and fiber materials. The transition radiation photons are detected by prototypes of the drift chambers to be used in the Transition Radiation Detector (TRD) of the ALICE experiment at CERN, which are filled with a Xe, CO 2 (15%) mixture. The measurements are compared to simulations in order to enhance the quantitative understanding of transition radiation production, in particular the momentum dependence of the transition radiation yield

  8. Photocurrent enhanced by singlet fission in a dye-sensitized solar cell.

    Science.gov (United States)

    Schrauben, Joel N; Zhao, Yixin; Mercado, Candy; Dron, Paul I; Ryerson, Joseph L; Michl, Josef; Zhu, Kai; Johnson, Justin C

    2015-02-04

    Investigations of singlet fission have accelerated recently because of its potential utility in solar photoconversion, although only a few reports definitively identify the role of singlet fission in a complete solar cell. Evidence of the influence of singlet fission in a dye-sensitized solar cell using 1,3-diphenylisobenzofuran (DPIBF, 1) as the sensitizer is reported here. Self-assembly of the blue-absorbing 1 with co-adsorbed oxidation products on mesoporous TiO2 yields a cell with a peak internal quantum efficiency of ∼70% and a power conversion efficiency of ∼1.1%. Introducing a ZrO2 spacer layer of thickness varying from 2 to 20 Å modulates the short-circuit photocurrent such that it is initially reduced as thickness increases but 1 with 10-15 Å of added ZrO2. This rise can be explained as being due to a reduced rate of injection of electrons from the S1 state of 1 such that singlet fission, known to occur with a 30 ps time constant in polycrystalline films, has the opportunity to proceed efficiently and produce two T1 states per absorbed photon that can subsequently inject electrons into TiO2. Transient spectroscopy and kinetic simulations confirm this novel mode of dye-sensitized solar cell operation and its potential utility for enhanced solar photoconversion.

  9. High-power generator of singlet oxygen

    Czech Academy of Sciences Publication Activity Database

    Jirásek, Vít; Čenský, Miroslav; Špalek, Otomar; Kodymová, Jarmila

    2013-01-01

    Roč. 36, č. 10 (2013), s. 1755-1763 ISSN 0930-7516 Grant - others:Laser Science and Technology Centre(IN) LASTEC/FE/RKT/54/10-11 Institutional research plan: CEZ:AV0Z10100523 Keywords : high-pressure singlet oxygen generator * spray generator * centrifugal separation Subject RIV: BH - Optics, Masers, Lasers Impact factor: 2.175, year: 2013

  10. Magnetic properties of singlet ground state systems

    International Nuclear Information System (INIS)

    Diederix, K.M.

    1979-01-01

    Experiments are described determining the properties of a magnetic system consisting of a singlet ground state. Cu(NO 3 ) 2 .2 1/2H 2 O has been studied which is a system of S = 1/2 alternating antiferromagnetic Heisenberg chains. The static properties, spin lattice relaxation time and field-induced antiferromagnetically ordered state measurements are presented. Susceptibility and magnetic cooling measurements of other compounds are summarised. (Auth.)

  11. Quantum criticality around metal-insulator transitions of strongly correlated electron systems

    Science.gov (United States)

    Misawa, Takahiro; Imada, Masatoshi

    2007-03-01

    Quantum criticality of metal-insulator transitions in correlated electron systems is shown to belong to an unconventional universality class with violation of the Ginzburg-Landau-Wilson (GLW) scheme formulated for symmetry breaking transitions. This unconventionality arises from an emergent character of the quantum critical point, which appears at the marginal point between the Ising-type symmetry breaking at nonzero temperatures and the topological transition of the Fermi surface at zero temperature. We show that Hartree-Fock approximations of an extended Hubbard model on square lattices are capable of such metal-insulator transitions with unusual criticality under a preexisting symmetry breaking. The obtained universality is consistent with the scaling theory formulated for Mott transitions and with a number of numerical results beyond the mean-field level, implying that preexisting symmetry breaking is not necessarily required for the emergence of this unconventional universality. Examinations of fluctuation effects indicate that the obtained critical exponents remain essentially exact beyond the mean-field level. It further clarifies the whole structure of singularities by a unified treatment of the bandwidth-control and filling-control transitions. Detailed analyses of the criticality, containing diverging carrier density fluctuations around the marginal quantum critical point, are presented from microscopic calculations and reveal the nature as quantum critical “opalescence.” The mechanism of emerging marginal quantum critical point is ascribed to a positive feedback and interplay between the preexisting gap formation present even in metals and kinetic energy gain (loss) of the metallic carrier. Analyses of crossovers between GLW type at nonzero temperature and topological type at zero temperature show that the critical exponents observed in (V,Cr)2O3 and κ-ET -type organic conductors provide us with evidence for the existence of the present marginal

  12. Nature of the electronic transitions in thiacarbocyanines with a long polymethine chain

    International Nuclear Information System (INIS)

    Lepkowicz, Richard S.; Przhonska, Olga V.; Hales, Joel M.; Fu Jie; Hagan, David J.; Van Stryland, Eric W.; Bondar, Mikhail V.; Slominsky, Yuriy L.; Kachkovski, Alexei D.

    2004-01-01

    A detailed experimental investigation and quantum-chemical analysis of symmetric cyanines of different conjugation lengths have been performed with the goal of understanding the nature of the electronic transitions in molecules that possess a long chromophore. The nature of electronic transitions in cyanines with a relatively short chromophore (inside the cyanine limit) has already been investigated and many properties of these molecules are well understood. However, little is known about the nature of the transitions beyond the cyanine limit. Their unusual properties, which were proposed by Tolbert and Zhao to be connected with symmetry breaking, still remain unexplored. The analysis of the spectral data in various solvents and results of femtosecond pump-probe saturable absorption measurements enable us to conclude that an increase in the length of the chain leads to a symmetry breaking and the appearance of two forms with symmetrical and asymmetrical distributions of the charge density in the ground state. For thiacarbocyanines, symmetry breaking is predicted and observed for a pentacarbocyanine dye. Quantum-chemical calculations provide additional proof of this hypothesis. The excited-state absorption properties of a pentacarbocyanine in the visible region are also reported. For the first time we have observed an excited-state cross-section that is larger (∼3x) than the ground state cross-section at the peak spectral position

  13. Singlet oxygen generation during the oxidation of L-tyrosine and L-dopa with mushroom tyrosinase

    Energy Technology Data Exchange (ETDEWEB)

    Miyaji, Akimitsu [Department of Environmental Chemistry and Engineering, Tokyo Institute of Technology, 4259-G1-14, Nagatsuta-cho, Midori-ku, Yokohama 226-8502 (Japan); Kohno, Masahiro [Department of Bioscience and Biotechnology, Tokyo Institute of Technology, 4259-G1-25 Nagatsuta-cho, Midori-ku, Yokohama 226-8502 (Japan); Inoue, Yoshihiro [Showa Pharmaceutical University, 3-3165 Higashi-tamagawagakuen, Machida, Tokyo 194-8543 (Japan); Baba, Toshihide, E-mail: tbaba@chemenv.titech.ac.jp [Department of Environmental Chemistry and Engineering, Tokyo Institute of Technology, 4259-G1-14, Nagatsuta-cho, Midori-ku, Yokohama 226-8502 (Japan)

    2016-03-18

    The generation of singlet oxygen during the oxidation of tyrosine and L-dopa using mushroom tyrosinase in a phosphate buffer (pH 7.4), the model of melanin synthesis in melanocytes, was examined. The reaction was performed in the presence of 2,2,6,6-tetramethyl-4-piperidone (4-oxo-TEMP), an acceptor of singlet oxygen and the electron spin resonance (ESR) of the spin adduct, 4-oxo-2,2,6,6-tetramethyl-1-piperidinyloxy (4-oxo-TEMPO), was measured. An increase in the ESR signal attributable to 4-oxo-TEMPO was observed during the oxidation of tyrosine and L-dopa with tyrosinase, indicating the generation of singlet oxygen. The results suggest that {sup 1}O{sub 2} generation via tyrosinase-catalyzed melanin synthesis occurs in melanocyte. - Highlights: • Generation of singlet oxygen was observed during tyrosinase-catalyzed tyrosine oxidation. • The singlet oxygen generated when tyrosine was converted into dopachrome. • The amount of singlet oxygen is not sufficient for cell toxicity. • It decreased when the hydroxyl radicals and/or superoxide anions were trapped.

  14. Correlated structural and electronic phase transformations in transition metal chalcogenide under high pressure

    Energy Technology Data Exchange (ETDEWEB)

    Li, Chunyu, E-mail: licy@hpstar.ac.cn, E-mail: yanhao@hpstar.ac.cn; Ke, Feng; Yu, Zhenhai; Chen, Zhiqiang; Yan, Hao, E-mail: licy@hpstar.ac.cn, E-mail: yanhao@hpstar.ac.cn [Center for High Pressure Science and Technology Advanced Research, Shanghai 201203 (China); Hu, Qingyang [Center for High Pressure Science and Technology Advanced Research, Shanghai 201203 (China); Geophysical Laboratory, Carnegie Institution of Washington, Washington, DC 20015 (United States); Zhao, Jinggeng [Natural Science Research Center, Academy of Fundamental and Interdisciplinary Sciences, Harbin Institute of Technology, Harbin 150080 (China)

    2016-04-07

    Here, we report comprehensive studies on the high-pressure structural and electrical transport properties of the layered transition metal chalcogenide (Cr{sub 2}S{sub 3}) up to 36.3 GPa. A structural phase transition was observed in the rhombohedral Cr{sub 2}S{sub 3} near 16.5 GPa by the synchrotron angle dispersive X-ray diffraction measurement using a diamond anvil cell. Through in situ resistance measurement, the electric resistance value was detected to decrease by an order of three over the pressure range of 7–15 GPa coincided with the structural phase transition. Measurements on the temperature dependence of resistivity indicate that it is a semiconductor-to-metal transition in nature. The results were also confirmed by the electronic energy band calculations. Above results may shed a light on optimizing the performance of Cr{sub 2}S{sub 3} based applications under extreme conditions.

  15. Electronic structure and quantum spin fluctuations at the magnetic phase transition in MnSi

    Science.gov (United States)

    Povzner, A. A.; Volkov, A. G.; Nogovitsyna, T. A.

    2018-05-01

    The effect of spin fluctuations on the heat capacity and homogeneous magnetic susceptibility of the chiral magnetic MnSi in the vicinity of magnetic transition has been investigated by using the free energy functional of the coupled electron and spin subsystems and taking into account the Dzyaloshinsky-Moriya interaction. For helical ferromagnetic ordering, we found that zero-point fluctuations of the spin density are large and comparable with fluctuations of the non-uniform magnetization. The amplitude of zero-point spin fluctuations shows a sharp decrease in the region of the magnetic phase transition. It is shown that sharp decrease of the amplitude of the quantum spin fluctuations results in the lambda-like maxima of the heat capacity and the homogeneous magnetic susceptibility. Above the temperature of the lambda anomaly, the spin correlation radius becomes less than the period of the helical structure and chiral fluctuations of the local magnetization appear. It is shown that formation of a "shoulder" on the temperature dependence of the heat capacity is due to disappearance of the local magnetization. Our finding allows to explain the experimentally observed features of the magnetic phase transition of MnSi as a result of the crossover of quantum and thermodynamic phase transitions.

  16. Transitions to improved core electron heat confinement triggered by low order rational magnetic surfaces in the stellarator TJ-II

    International Nuclear Information System (INIS)

    Estrada, T.; Medina, F.; Lopez-Bruna, D.; AscasIbar, E.; BalbIn, R.; Cappa, A.; Castejon, F.; Eguilior, S.; Fernandez, A.; Guasp, J.; Hidalgo, C.; Petrov, S.

    2007-01-01

    Transitions to improved core electron heat confinement are triggered by low order rational magnetic surfaces in TJ-II electron cyclotron heated (ECH) plasmas. Experiments are performed changing the magnetic shear around the rational surface n = 3/m = 2 to study its influence on the transition; ECH power modulation is used to look at transport properties. The improvement in the electron heat confinement shows no obvious dependence on the magnetic shear. Transitions triggered by the rational surface n = 4/m = 2 show, in addition, an increase in the ion temperature synchronized with the increase in the electron temperature. Ion temperature changes had not been previously observed either in TJ-II or in any other helical device. SXR measurements demonstrate that, under certain circumstances, the rational surface positioned inside the plasma core region precedes and provides a trigger for the transition

  17. Singlet oxygen quenching by oxygen in tetraphenyl-porphyrin solutions

    International Nuclear Information System (INIS)

    Dedic, Roman; Korinek, Miloslav; Molnar, Alexander; Svoboda, Antonin; Hala, Jan

    2006-01-01

    Time-resolved measurement of singlet oxygen infrared phosphorescence is a powerful tool for determination of quantum yields and kinetics of its photosensitization. This technique was employed to investigate in detail the previously observed effect of singlet oxygen quenching by oxygen. The question whether the singlet oxygen is quenched by oxygen in ground or in excited state was addressed by study of two complementary dependencies of singlet oxygen lifetimes: on dissolved oxygen concentration and on excitation intensity. Oxygen concentration dependence study of meso-tetra(4-sulphonato)phenylporphyrin (TPPS 4 ) phosphorescence kinetics showed linearity of the dependence of TPPS 4 triplet state rate-constant. Corresponding bimolecular quenching constant of (1.5±0.1)x10 9 l/mol s was obtained. On the other hand, rate constants of singlet oxygen depopulation exhibit nonlinear dependence on oxygen concentration. Comparison of zero oxygen concentration-extrapolated value of singlet oxygen lifetime of (6.5±0.4) μs to (3.7±0.1) μs observed under air-saturated conditions indicates importance of the effect of quenching of singlet oxygen by oxygen. Upward-sloping dependencies of singlet oxygen depopulation rate-constant on excitation intensity evidence that singlet oxygen is predominantly quenched by oxygen in excited singlet state

  18. Transition radiation detectors for electron identification beyond 1 GeV/c

    International Nuclear Information System (INIS)

    Appuhn, R.D.; Heinloth, K.; Lange, E.; Oedingen, R.; Schloesser, A.

    1987-07-01

    Transition radiation detectors (TRDs) have been tested for the separation of electrons from pions in the momentum range between 1 GeV/c and 6 GeV/c. Foams as well as fibres and foils served as radiator materials while two types of chambers, a longitudinal drift chamber (DC) and a multiwire proportional chamber (MWPC), both of 16 mm depth and dominantly filled with xenon, were used for detecting the transition radiation photons with a setup of four chambers. Analyzing the data we compared the methods of mean, truncated mean and of maximum likelihood of the total charge measurements and several methods of cluster analysis. As a result of the total charge measurements performed at test beams at CERN and DESY we obtained about 1% pion contamination at 90% electron efficiency for the polypropylene materials in the configuration of four modules with a total length of 40 cm. An improvement by a factor of about two for the electron/pion discrimination can be obtained in case of a detailed analysis of the clusters. (orig.)

  19. High-resolution electron microscopy study of electron-irradiation-induced crystalline-to-amorphous transition in α-SiC single crystals

    International Nuclear Information System (INIS)

    Inui, H.; Mori, H.; Sakata, T.

    1992-01-01

    An electron-irradiation-induced crystalline-to-amorphous (CA) transition in α-SiC has been studied by high-resolution electron microscopy (HREM). The irradiation-produced damage structure was examined as a function of dose of electrons by taking high-resolution maps extending from the unirradiated crystalline region to the completely amorphized region. In the intermediate region between those two regions, that is in the CA transition region, the damage structure was essentially a mixture of crystalline and amorphous phases. The volume fraction of the amorphous phase was found to increase with increasing dose of electrons and no discrete crystalline-amorphous interface was observed in the CA transition region. These facts indicate the heterogeneous and gradual nature of the CA transition. In the transition region close to the unirradiated crystalline region, a sort of fragmentation of the crystal lattice was observed to occur, crystallites with slightly different orientations with respect to the parent crystal were formed owing to the strain around the dispersed local amorphous regions. In the transition region close to the amorphized region, these crystallites were reduced in size and were embedded in an amorphous matrix. This damage structure is the result of the increased volume fraction of the amorphous phase. In the completely amorphized region, no lattice fringes were recognized in the HREM images. The atomistic process of the CA transition is discussed on the basis of the present results and those from previous studies. (Author)

  20. Electronic structures and valence band splittings of transition metals doped GaNs

    International Nuclear Information System (INIS)

    Lee, Seung-Cheol; Lee, Kwang-Ryeol; Lee, Kyu-Hwan

    2007-01-01

    For a practical viewpoint, presence of spin splitting of valence band in host semiconductors by the doping of transition metal (TM) ions is an essential property when designing a diluted magnetic semiconductors (DMS) material. The first principle calculations were performed on the electronic and magnetic structure of 3d transition metal doped GaN. V, Cr, and Mn doped GaNs could not be candidates for DMS materials since most of their magnetic moments is concentrated on the TM ions and the splittings of valence band were negligible. In the cases of Fe, Co, Ni, and Cu doped GaNs, on the contrary, long-ranged spin splitting of valence band was found, which could be candidates for DMS materials

  1. Electronic transitions in quantum dots and rings induced by inhomogeneous off-centered light beams.

    Science.gov (United States)

    Quinteiro, G F; Lucero, A O; Tamborenea, P I

    2010-12-22

    We theoretically investigate the effect of inhomogeneous light beams with (twisted light) and without (plane-wave light) orbital angular momentum on semiconductor-based nanostructures, when the symmetry axes of the beam and the nanostructure are displaced parallel to each other. Exact analytical results are obtained by expanding the off-centered light field in terms of the appropriate light modes centered around the nanostructure. We demonstrate how electronic transitions involving the transfer of different amounts of orbital angular momentum are switched on and off as a function of the separation between the axes of the beam and the system. In particular, we show that even off-centered plane-wave beams induce transitions such that the angular momenta of the initial and final states are different.

  2. Combined effect of dopant and electron beam-irradiation on phase transition in lithium potassium sulphate

    Science.gov (United States)

    Kassem, M. E.; Gaafar, M.; Abdel Gawad, M. M. H.; El-Muraikhi, M.; Ragab, I. M.

    2004-02-01

    Thermodynamic studies of polycrystalline ruthenium (Ru) doped LiKSO 4 have been made for different concentrations of Ru in the range 0%, 0.1%, 0.2%, 0.5%, 1%, 2%, 3% by weight. The thermal behaviour has been investigated using a differential scanning calorimeter in the vicinity of high temperature phases. From this, the effect of electron beam-irradiation on the thermal properties of these polycrystalline samples has been studied. The results showed a change in the transition temperature Tc, as well as the value of specific heat CPmax at the transition temperature due to the change in Ru content and irradiation energies. The change of enthalpy and entropy of the polycrystalline have been estimated numerically.

  3. Combined effect of dopant and electron beam-irradiation on phase transition in lithium potassium sulphate

    International Nuclear Information System (INIS)

    Kassem, M.E.; Gaafar, M.; Abdel Gawad, M.M.H.; El-Muraikhi, M.; Ragab, I.M.

    2004-01-01

    Thermodynamic studies of polycrystalline ruthenium (Ru) doped LiKSO 4 have been made for different concentrations of Ru in the range 0%, 0.1%, 0.2%, 0.5%, 1%, 2%, 3% by weight. The thermal behaviour has been investigated using a differential scanning calorimeter in the vicinity of high temperature phases. From this, the effect of electron beam-irradiation on the thermal properties of these polycrystalline samples has been studied. The results showed a change in the transition temperature T c , as well as the value of specific heat C P max at the transition temperature due to the change in Ru content and irradiation energies. The change of enthalpy and entropy of the polycrystalline have been estimated numerically

  4. Phase transitions in trajectories of a superconducting single-electron transistor coupled to a resonator.

    Science.gov (United States)

    Genway, Sam; Garrahan, Juan P; Lesanovsky, Igor; Armour, Andrew D

    2012-05-01

    Recent progress in the study of dynamical phase transitions has been made with a large-deviation approach to study trajectories of stochastic jumps using a thermodynamic formalism. We study this method applied to an open quantum system consisting of a superconducting single-electron transistor, near the Josephson quasiparticle resonance, coupled to a resonator. We find that the dynamical behavior shown in rare trajectories can be rich even when the mean dynamical activity is small, and thus the formalism gives insights into the form of fluctuations. The structure of the dynamical phase diagram found from the quantum-jump trajectories of the resonator is studied, and we see that sharp transitions in the dynamical activity may be related to the appearance and disappearance of bistabilities in the state of the resonator as system parameters are changed. We also demonstrate that for a fast resonator, the trajectories of quasiparticles are similar to the resonator trajectories.

  5. An approximate method for calculating electron-phonon matrix element of a disordered transition metal and relevant comments on superconductivity

    International Nuclear Information System (INIS)

    Zhang, L.

    1981-08-01

    A method based on the tight-binding approximation is developed to calculate the electron-phonon matrix element for the disordered transition metals. With the method as a basis the experimental Tsub(c) data of the amorphous transition metal superconductors are re-analysed. Some comments on the superconductivity of the disordered materials are given

  6. Electron-impact excitation of atomic-argon 3p54s-3p55p spectral transitions

    International Nuclear Information System (INIS)

    Bogdanova, I.P.; Yurgenson, S.V.

    1990-01-01

    Cross sections of excitation of some spectral lines of argon corresponding to transitions from 3p 5 5p-levels are measured using a pulsed electron beam. Cross sections of level excitation are estimated. It is shown that in transition from 3p 5 4p-levels to 3p 5 5p-levels, the cross section of levels by means of the electron impact decreases 20 times

  7. Few electron transitions in atomic collisions. Final report, September 1, 1992--December 31, 1995

    Energy Technology Data Exchange (ETDEWEB)

    McGuire, J.

    1997-04-01

    During the past three years we have evaluated probabilities and cross sections for few and multiple electron transitions in atomic collisions. Our studies included interactions of atoms and molecules with incident protons, bare ions, electrons, positrons, anti-protons, ions carrying electrons and photons. We also: studied the inter-relation between collisions with charged particles and collisions involving various processes with photons. This work has complemented various studies of collisions of atoms with charged particles and with photons as well as more general efforts to understand the nature of multi-electron systems. Our aim has been to begin with relatively simple two electron systems and to focus on fast processes in which there is too little time for complicated processes to occur. We have used a variety of computational techniques, but we emphasize those appropriate for fast collisions in which we hope to obtain insight into the physical nature of the process itself. We generally considered systems in which experimental data was available.

  8. Gravitational waves at aLIGO and vacuum stability with a scalar singlet extension of the standard model

    NARCIS (Netherlands)

    Balazs, Csaba; Fowlie, Andrew; Mazumdar, Anupam; White, Graham A.

    2017-01-01

    A new gauge singlet scalar field can undergo a strongly first-order phase transition (PT) leading to gravitational waves (GW) potentially observable at aLIGO and stabilizes the electroweak vacuum at the same time by ensuring that the Higgs quartic coupling remains positive up to at least the grand

  9. Signal for a light singlet scalar at the LHC

    Science.gov (United States)

    Chang, We-Fu; Modak, Tanmoy; Ng, John N.

    2018-03-01

    In the general Higgs portal-like models, the extra neutral scalar, S , can mix with the Standard Model (SM) Higgs boson, H . We perform an exploratory study focusing on the direct search for such a light singlet S at the Large Hadron Collider (LHC). After careful study of the SM background, we find the process p p →t t ¯ S followed by S →b b ¯ can be used to investigate S with mass in the 20 Higgs factories. With similar luminosity, the current Large Electron-Positron Collider (LEP) limits on the mixing between S and H can be improved by at least one or two order of magnitudes.

  10. Saturated bonds and anomalous electronic transport in transition-metal aluminides

    Energy Technology Data Exchange (ETDEWEB)

    Schmidt, T.

    2006-05-22

    This thesis deals with the special electronic properties of the transition-metal aluminides. Following quasicrystals and their approximants it is shown that even materials with small elementary cells exhibit the same surprising effects. So among the transition-metal aluminides also semi-metallic and semiconducting compounds exist, although if they consist of classic-metallic components like Fe, Al, or Cr. These properties are furthermore coupled with a deep pseusogap respectively gap in the density of states and strongly covalent bonds. Bonds are described in this thesis by two eseential properties. First by the bond charge and second by the energetic effect of the bond. It results that in the caes of semiconducting transition-metal aluminides both a saturation of certain bonds and a bond-antibond alteration in the Fermi level is present. By the analysis of the near-order in form of the so-calles coordination polyeders it has been succeeded to establish a simple rule for semiconductors, the five-fold coordination for Al. This rule states that aluminium atoms with their three valence electrons are not able to build more than five saturated bonds to their nearest transition-metal neighbours. In excellent agreement with the bond angles predicted theoretically under assumption of equal-type bonds it results that all binary transition-element aluminide semiconductors exhibit for the Al atoms the same near order. Typical values for specific resistances of the studied materials at room temperature lie in the range of some 100 {mu}{omega}cm, which is farly larger than some 10 {mu}{omega}cm as in the case of the unalloyed metals. SUrprising is furthermore a high transport anisotropy with a ratio of the specific resistances up to 3.0. An essential result of this thesis can be seen in the coupling of the properties of the electronic transport and the bond properties. The small conducitivities could be explained by small values in the density of states and a bond

  11. Changes to Workflow and Process Measures in the PICU During Transition From Semi to Full Electronic Health Record.

    Science.gov (United States)

    Salib, Mina; Hoffmann, Raymond G; Dasgupta, Mahua; Zimmerman, Haydee; Hanson, Sheila

    2015-10-01

    Studies showing the changes in workflow during transition from semi to full electronic medical records are lacking. This objective study is to identify the changes in workflow in the PICU during transition from semi to full electronic health record. Prospective observational study. Children's Hospital of Wisconsin Institutional Review Board waived the need for approval so this study was institutional review board exempt. This study measured clinical workflow variables at a 72-bed PICU during different phases of transition to a full electronic health record, which occurred on November 4, 2012. Phases of electronic health record transition were defined as follows: pre-electronic health record (baseline data prior to transition to full electronic health record), transition phase (3 wk after electronic health record), and stabilization (6 mo after electronic health record). Data were analyzed for the three phases using Mann-Whitney U test with a two-sided p value of less than 0.05 considered significant. Seventy-two bed PICU. All patients in the PICU were included during the study periods. Five hundred and sixty-four patients with 2,355 patient days were evaluated in the three phases. Duration of rounds decreased from a median of 9 minutes per patient pre--electronic health record to 7 minutes per patient post electronic health record. Time to final note decreased from 2.06 days pre--electronic health record to 0.5 days post electronic health record. Time to first medication administration after admission also decreased from 33 minutes pre--electronic health record and 7 minutes post electronic health record. Time to Time to medication reconciliation was significantly higher pre-electronic health record than post electronic health record and percent of medication reconciliation completion was significantly lower pre--electronic health record than post electronic health record and percent of medication reconciliation completion was significantly higher pre--electronic

  12. Feasibility of Optical Transition Radiation Imaging for Laser-driven Plasma Accelerator Electron-Beam Diagnostics

    Energy Technology Data Exchange (ETDEWEB)

    Lumpkin, A. H. [Fermilab; Rule, D. W. [Unlisted, US, MD; Downer, M. C. [Texas U.

    2017-10-09

    We report the initial considerations of using linearly polarized optical transition radiation (OTR) to characterize the electron beams of laser plasma accelerators (LPAs) such as at the Univ. of Texas at Austin. The two LPAs operate at 100 MeV and 2-GeV, and they currently have estimated normalized emittances at ~ 1-mm mrad regime with beam divergences less than 1/γ and beam sizes to be determined at the micron level. Analytical modeling results indicate the feasibility of using these OTR techniques for the LPA applications.

  13. Beam diagnostics using transition radiation produced by a 100 Mev electron beam

    International Nuclear Information System (INIS)

    Jablonka, M.; Leroy, J.; Hanus, X.; Derost, J.C.; Wartski, L.

    1991-01-01

    We report on several experiments using the optical transition radiation (OTR) produced by a 100 MeV electron beam. In using a sensitive video camera coupled with a digital image processing system an accurate and simple beam profile monitor has been devised. In measuring with a photo-multiplier the radiation emitted in a small solid angle around the direction of the OTR emission, a signal very sensitive to beam energy variations has been obtained. These experiments have been carried out on the Saclay ALS linac

  14. The electronic structure and metal-insulator transitions in vanadium oxides

    International Nuclear Information System (INIS)

    Mossanek, Rodrigo Jose Ochekoski

    2010-01-01

    The electronic structure and metal-insulator transitions in vanadium oxides (SrVO_3, CaVO_3, LaVO_3 and YVO_3) are studied here. The purpose is to show a new interpretation to the spectra which is coherent with the changes across the metal-insulator transition. The main experimental techniques are the X-ray photoemission (PES) and X-ray absorption (XAS) spectroscopies. The spectra are interpreted with cluster model, band structure and atomic multiplet calculations. The presence of charge-transfer satellites in the core-level PES spectra showed that these vanadium oxides cannot be classified in the Mott-Hubbard regime. Further, the valence band and core-level spectra presented a similar behavior across the metal insulator transition. In fact, the structures in the spectra and their changes are determined by the different screening channels present in the metallic or insulating phases. The calculated spectral weight showed that the coherent fluctuations dominate the spectra at the Fermi level and give the metallic character to the SrVO_3 and CaVO_3 compounds. The vanishing of this charge fluctuation and the replacement by the Mott-Hubbard screening in the LaVO_3 and YVO_3 systems is ultimately responsible for the opening of a band gap and the insulating character. Further, the correlation effects are, indeed, important to the occupied electronic structure (coherent and incoherent peaks). On the other hand, the unoccupied electronic structure is dominated by exchange and crystal field effects (t2g and eg sub-bands of majority and minority spins). The optical conductivity spectrum was obtained by convoluting the removal and addition states. It showed that the oxygen states, as well as the crystal field and exchange effects are necessary to correctly compare and interpret the experimental results. Further, a correlation at the charge-transfer region of the core-level and valence band optical spectra was observed, which could be extended to other transition metal oxides

  15. The development of efficient two-photon singlet oxygen sensitizers

    DEFF Research Database (Denmark)

    Nielsen, Christian Benedikt

    The development of efficient two-photon singlet oxygen sensitizers is addressed focusing on organic synthesis. Photophysical measurements were carried out on new lipophilic molecules, where two-photon absorption cross sections and singlet oxygen quantumyields were measured. Design principles...... for making efficient two-photon singlet oxygen sensitizers were then constructed from these results. Charge-transfer in the excited state of the prepared molecules was shown to play a pivotal role in the generationof singlet oxygen. This was established through studies of substituent effects on both...... the singlet oxygen yield and the two-photon absorption cross section, where it was revealed that a careful balancing of the amount of charge transfer present in theexcited state of the sensitizer is necessary to obtain both a high singlet oxygen quantum yield and a high two-photon cross section. An increasing...

  16. Growth and electronic structure of single-layered transition metal dichalcogenides

    DEFF Research Database (Denmark)

    Dendzik, Maciej

    2016-01-01

    only a weak interaction between SL MoS2 and graphene, which leads to a quasi-freestanding band structure, but also to the coexistence of multiple rotational domains. Measurements of SL WS2 on Ag(111), on the other hand, reveals formation of interesting in-gap states which make WS2 metallic. Low...... different from graphene’s. For example, semiconducting TMDCs undergo an indirectdirect band gap transition when thinned to a single layer (SL); this results in greatly enhanced photoluminescence, making those materials attractive for applications in optoelectronics. Furthermore, metallic TMDCs can host......-quality SL TMDCs. We demonstrate the synthesis of SL MoS2, WS2 and TaS2 on Au(111), Ag(111) and graphene on SiC. The morphology and crystal structure of the synthesized materials is characterized by scanning tunneling microscopy (STM) and low-energy electron diffraction (LEED). The electronic structure of SL...

  17. Quantum-classical transition in the electron dynamics of thin metal films

    Energy Technology Data Exchange (ETDEWEB)

    Jasiak, R; Manfredi, G; Hervieux, P-A [Institut de Physique et Chimie des Materiaux, CNRS and Universite de Strasbourg, BP 43, F-67034 Strasbourg (France); Haefele, M [INRIA Nancy Grand-Est and Institut de Recherche en Mathematiques Avancees, 7 rue Rene Descartes, F-67084 Strasbourg (France)], E-mail: Giovanni.Manfredi@ipcms.u-strasbg.fr

    2009-06-15

    The quantum electrons dynamics in a thin metal film is studied numerically using the self-consistent Wigner-Poisson equations. The initial equilibrium is computed from the Kohn-Sham equations at finite temperature, and then mapped into the phase-space Wigner function. The time-dependent results are compared systematically with those obtained previously with a classical approach (Vlasov-Poisson equations). It is found that, for large excitations, the quantum and classical dynamics display the same low-frequency oscillations due to ballistic electrons bouncing back and forth on the film surfaces. However, below a certain excitation energy (roughly corresponding to one quantum of plasmon energy {Dirac_h}{omega}{sub p}), the quantum and classical results diverge, and the ballistic oscillations are no longer observed. These results provide an example of a quantum-classical transition that may be observed with current pump-probe experiments on thin metal films.

  18. Quantum-classical transition in the electron dynamics of thin metal films

    International Nuclear Information System (INIS)

    Jasiak, R; Manfredi, G; Hervieux, P-A; Haefele, M

    2009-01-01

    The quantum electrons dynamics in a thin metal film is studied numerically using the self-consistent Wigner-Poisson equations. The initial equilibrium is computed from the Kohn-Sham equations at finite temperature, and then mapped into the phase-space Wigner function. The time-dependent results are compared systematically with those obtained previously with a classical approach (Vlasov-Poisson equations). It is found that, for large excitations, the quantum and classical dynamics display the same low-frequency oscillations due to ballistic electrons bouncing back and forth on the film surfaces. However, below a certain excitation energy (roughly corresponding to one quantum of plasmon energy ℎω p ), the quantum and classical results diverge, and the ballistic oscillations are no longer observed. These results provide an example of a quantum-classical transition that may be observed with current pump-probe experiments on thin metal films.

  19. Further time-resolved electron-beam characterizations with optical transition radiation

    Energy Technology Data Exchange (ETDEWEB)

    Lumpkin, A.H. [Argonne National Lab., IL (United States). Advanced Photon Source Accelerator Systems Div.; Wilke, M.D. [Los Alamos National Lab., NM (United States)

    1992-12-31

    Time-resolved characterizations of electron beams using optical transition radiation (OTR) as a prompt conversion mechanism have recently been extended on the Los Alamos Free-electron Laser (FEL) facility 40-MeV linac. Two key timescales for rf-linac driven FELs are the micropulse (10 ps) and the macropulse (5 {mu}s to 1 ms). In the past we have used gated, intensified cameras to select a single or few micropulses (25 to 400 ns gate width) out of the pulse train to evaluate submacropulse effects. Recently, we have obtained some of the first measurements of micropulse bunch length (7 to 10 ps) and submacropulse spatialposition and profile using OTR and a Hamamatsu streak camera. Additionally, micropulse elongation effects and head-to-tail transverse kick effects are reported as a function of charge.

  20. Further time-resolved electron-beam characterizations with optical transition radiation

    Energy Technology Data Exchange (ETDEWEB)

    Lumpkin, A.H. (Argonne National Lab., IL (United States). Advanced Photon Source Accelerator Systems Div.); Wilke, M.D. (Los Alamos National Lab., NM (United States))

    1992-01-01

    Time-resolved characterizations of electron beams using optical transition radiation (OTR) as a prompt conversion mechanism have recently been extended on the Los Alamos Free-electron Laser (FEL) facility 40-MeV linac. Two key timescales for rf-linac driven FELs are the micropulse (10 ps) and the macropulse (5 [mu]s to 1 ms). In the past we have used gated, intensified cameras to select a single or few micropulses (25 to 400 ns gate width) out of the pulse train to evaluate submacropulse effects. Recently, we have obtained some of the first measurements of micropulse bunch length (7 to 10 ps) and submacropulse spatialposition and profile using OTR and a Hamamatsu streak camera. Additionally, micropulse elongation effects and head-to-tail transverse kick effects are reported as a function of charge.

  1. Optical transition radiation measurements for the Los Alamos and Boeing Free-Electron Laser experiments

    Energy Technology Data Exchange (ETDEWEB)

    Lumpkin, A.H.; Feldman, R.B.; Feldman, D.W.; Apgar, S.A.; Calsten, B.E.; Fiorito, R.B.; Rule, D.W.

    1988-01-01

    Optical transition radiation (OTR) measurements of the electron-beam emittance have been performed at a location just before the wiggler in the Los Alamos Free-Electron Laser (FEL) experiment. Beam profiles and beam divergence patterns from a single macropulse were recorded simultaneously using two intensified charge-injection device (CID) television cameras and an optical beamsplitter. Both single-foil OTR and two-foil OTR interference experiments were performed. Preliminary results are compared to a reference variable quadrupole, single screen technique. New aspects of using OTR properties for pointing the e-beam on the FEL oscillator axis, as well as measuring e-beam emittance are addressed. 7 refs., 9 figs.

  2. Time-resolved electron-beam characterizations with optical transition radiation

    Energy Technology Data Exchange (ETDEWEB)

    Lumpkin, A.H. (Argonne National Lab., IL (United States)); Wilke, M.D. (Los Alamos National Lab., NM (United States))

    1992-01-01

    Time-resolved characterizations of electron beams using optical transition radiation (OTR) as a prompt conversion mechanism have recently been extended on the Los Alamos Free-electron Laser (FEL) facility 40-MeV linac. Two key timescales for rf-linac driven FELs are the micropulse (10 ps) and the macropulse (5 {mu}s to 1 ms). In the past we have used gated, intensified cameras to select a single or few micropulses (25 to 400 ns gate width) out of the pulse train to evaluate submacropulse effects. Recently, we have obtained some of the first measurements of micropulse bunch length (7 to 10 ps) and submacropulse spatial position and profile using OTR and a Hamamatsu streak camera. Additionally, micropulse elongation effects and head-to-tail transverse kicks are reported as a function of charge.

  3. Time-resolved electron-beam characterizations with optical transition radiation

    Energy Technology Data Exchange (ETDEWEB)

    Lumpkin, A.H. [Argonne National Lab., IL (United States); Wilke, M.D. [Los Alamos National Lab., NM (United States)

    1992-09-01

    Time-resolved characterizations of electron beams using optical transition radiation (OTR) as a prompt conversion mechanism have recently been extended on the Los Alamos Free-electron Laser (FEL) facility 40-MeV linac. Two key timescales for rf-linac driven FELs are the micropulse (10 ps) and the macropulse (5 {mu}s to 1 ms). In the past we have used gated, intensified cameras to select a single or few micropulses (25 to 400 ns gate width) out of the pulse train to evaluate submacropulse effects. Recently, we have obtained some of the first measurements of micropulse bunch length (7 to 10 ps) and submacropulse spatial position and profile using OTR and a Hamamatsu streak camera. Additionally, micropulse elongation effects and head-to-tail transverse kicks are reported as a function of charge.

  4. n l -> n' l' transition rates in electron and proton - Rydberg atom collision

    Science.gov (United States)

    Vrinceanu, Daniel

    2017-04-01

    Electrons and protons drive the recombination dynamics of highly excited Rydberg atoms in cold rarefied plasmas found in astrophysical conditions such as primordial recombination or star formation in H-II clouds. It has been recognized that collisions induce both energy and angular momentum transitions in Rydberg atoms, although in different proportions, depending on the initial state, temperature and the given species considered in the collision (electron or proton). Most studies focused on one collision type at a time, under the assumption that collision types are independent or their effects are not competing. The classical Monte-Carlo trajectory simulations presented in this work calculate the rates for both energy and angular momentum transfers and show their interdependence. For example, energy transfer with small angular momentum change are more efficient for target states with initial large angular momentum. The author acknowledges support received from the National Science Foundation through a Grant for the Center for Research on Complex Networks (HRD-1137732).

  5. Probing color-singlet exchange at D0

    International Nuclear Information System (INIS)

    Abbott, B.; Abolins, M.; Acharya, B.S.

    1997-07-01

    We present latest preliminary results on hard color-singlet exchange in proton-antiproton collisions. The fraction of dijet events produced via color-singlet exchange is measured as a function of jet transverse energy, dijet pseudorapidity separation, and proton-antiproton center-of-mass energy. These results are qualitatively consistent with a color-singlet fraction that increases with increasing quark-initiated processes

  6. TRANSIT

    Indian Academy of Sciences (India)

    First page Back Continue Last page Overview Graphics. TRANSIT. SYSTEM: DETERMINE 2D-POSITION GLOBALLY BUT INTERMITTENT (POST-FACTO). IMPROVED ACCURACY. PRINCIPLE: POLAR SATELLITES WITH INNOVATIONS OF: GRAVITY-GRADIENT ATTITUDE CONTROL; DRAG COMPENSATION. WORKS ...

  7. Simulation studies of plasma waves in the electron foreshock: The transition from reactive to kinetic instability

    International Nuclear Information System (INIS)

    Dum, C.T.

    1990-01-01

    The electron beam-plasma instability is analyzed in particle simulation experiments, starting with a beam of small velocity spread. The dispersion relation is solved for snapshots of the actual evolving electron distribution function, rather than for the usual models consisting of Maxwellians. As the beam broadens, the analysis shows a transition from reactive beam modes, with frequencies extending much below the plasma frequency ω e , to kinetic instability of Langmuir waves, ω∼ω e , which is in agreement with the frequencies and growth rates observed in the simulation. Beam evolution is also in agreement with quasi-linear theory, except at the end of the reactive phase when trapping of beam electrons is seen. Although the spectrum temporarily narrows at this stage, there are, in contrast to previous simulations, still many modes present. the system then can proceed to a kinetic phase in which quasi-linear theory is again applicable. This stage is identical with the evolution starting from a gentle broad beam, except that wave levels are several times higher. With higher wave levels, mode coupling effects are also more prominent, but are still unable to prevent plateau formation. In contrast to the Langmuir wave regime, the reactive broadband wave regime lasts only for a relatively short period. In the electron foreshock it could only persist if a narrow beam or a sharp cutoff feature were maintained by continued beam injection and the time-of-flight mechanism

  8. Trends in elasticity and electronic structure of 5d transition metal diborides: first-principles calculations

    International Nuclear Information System (INIS)

    Hao Xianfeng; Wu Zhijian; Xu Yuanhui; Zhou Defeng; Liu Xiaojuan; Meng Jian

    2007-01-01

    We investigate the cohesive energy, heat of formation, elastic constant and electronic band structure of transition metal diborides TMB 2 (TM = Hf, Ta, W, Re, Os and Ir, Pt) in the Pmmn space group using the ab initio pseudopotential total energy method. Our calculations indicate that there is a relationship between elastic constant and valence electron concentration (VEC): the bulk modulus and shear modulus achieve their maximum when the VEC is in the range of 6.8-7.2. In addition, trends in the elastic constant are well explained in terms of electronic band structure analysis, e.g., occupation of valence electrons in states near the Fermi level, which determines the cohesive energy and elastic properties. The maximum in bulk modulus and shear modulus is attributed to the nearly complete filling of TM d-B p bonding states without filling the antibonding states. On the basis of the observed relationship, we predict that alloying W and Re in the orthorhombic structure OsB 2 might be harder than alloying the Ir element. Indeed, the further calculations confirmed this expectation

  9. Trends in elasticity and electronic structure of 5d transition metal diborides: first-principles calculations

    Energy Technology Data Exchange (ETDEWEB)

    Hao Xianfeng [Key Laboratory of Rare Earth Chemistry and Physics, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022 (China); Wu Zhijian [Key Laboratory of Rare Earth Chemistry and Physics, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022 (China); Xu Yuanhui [School of Biological Engineering, Changchun University of Technology, Changchun 130012 (China); Zhou Defeng [School of Biological Engineering, Changchun University of Technology, Changchun 130012 (China); Liu Xiaojuan [Key Laboratory of Rare Earth Chemistry and Physics, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022 (China); Meng Jian [Key Laboratory of Rare Earth Chemistry and Physics, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022 (China)

    2007-05-16

    We investigate the cohesive energy, heat of formation, elastic constant and electronic band structure of transition metal diborides TMB{sub 2} (TM = Hf, Ta, W, Re, Os and Ir, Pt) in the Pmmn space group using the ab initio pseudopotential total energy method. Our calculations indicate that there is a relationship between elastic constant and valence electron concentration (VEC): the bulk modulus and shear modulus achieve their maximum when the VEC is in the range of 6.8-7.2. In addition, trends in the elastic constant are well explained in terms of electronic band structure analysis, e.g., occupation of valence electrons in states near the Fermi level, which determines the cohesive energy and elastic properties. The maximum in bulk modulus and shear modulus is attributed to the nearly complete filling of TM d-B p bonding states without filling the antibonding states. On the basis of the observed relationship, we predict that alloying W and Re in the orthorhombic structure OsB{sub 2} might be harder than alloying the Ir element. Indeed, the further calculations confirmed this expectation.

  10. Deep inelastic singlet structure functions and scaling violation

    Energy Technology Data Exchange (ETDEWEB)

    Wen-zhu, Li; Bing-xun, Hu

    1984-02-01

    The flavour singlet structure functions of deep inelastic scattering processes can yield more decisive tests of QCD than the non-singlet. We give analytical expression for flavour singlet structure functions through analysing the lepton-nucleon deep inelastic scattering processes by means of QCD and using Jacobi polynomials. This expression contains 4 to 5 parameters and shows the changes of the singlet structure functions with x and Q/sup 2/ very well. In QCD leading order, the conclusion is in reasonable agreement with experimental data.

  11. A laser flash photolysis and quantum chemical study of the fluorinated derivatives of singlet phenylnitrene.

    Science.gov (United States)

    Gritsan, N P; Gudmundsdóttir, A D; Tigelaar, D; Zhu, Z; Karney, W L; Hadad, C M; Platz, M S

    2001-03-07

    Laser flash photolysis (LFP, Nd:YAG laser, 35 ps, 266 nm, 10 mJ or KrF excimer laser, 10 ns, 249 nm, 50 mJ) of 2-fluoro, 4-fluoro, 3,5-difluoro, 2,6-difluoro, and 2,3,4,5,6-pentafluorophenyl azides produces the corresponding singlet nitrenes. The singlet nitrenes were detected by transient absorption spectroscopy, and their spectra are characterized by sharp absorption bands with maxima in the range of 300-365 nm. The kinetics of their decay were analyzed as a function of temperature to yield observed decay rate constants, k(OBS). The observed rate constant in inert solvents is the sum of k(R) + k(ISC) where k(R) is the absolute rate constant of rearrangement of singlet nitrene to an azirine and k(ISC) is the absolute rate constant of nitrene intersystem crossing (ISC). Values of k(R) and k(ISC) were deduced after assuming that k(ISC) is independent of temperature. Barriers to cyclization of 4-fluoro-, 3,5-difluoro-, 2-fluoro-, 2,6-difluoro-, and 2,3,4,5,6-pentafluorophenylnitrene in inert solvents are 5.3 +/- 0.3, 5.5 +/- 0.3, 6.7 +/- 0.3, 8.0 +/- 1.5, and 8.8 +/- 0.4 kcal/mol, respectively. The barrier to cyclization of parent singlet phenylnitrene is 5.6 +/- 0.3 kcal/mol. All of these values are in good quantitative agreement with CASPT2 calculations of the relative barrier heights for the conversion of fluoro-substituted singlet aryl nitrenes to benzazirines (Karney, W. L. and Borden, W. T. J. Am. Chem. Soc. 1997, 119, 3347). A single ortho-fluorine substituent exerts a small but significant bystander effect on remote cyclization that is not steric in origin. The influence of two ortho-fluorine substituents on the cyclization is pronounced. In the case of the singlet 2-fluorophenylnitrene system, evidence is presented that the benzazirine is an intermediate and that the corresponding singlet nitrene and benzazirine interconvert. Ab initio calculations at different levels of theory on a series of benzazirines, their isomeric ketenimines, and the transition

  12. Control of electronic properties of 2D carbides (MXenes) by manipulating their transition metal layers

    KAUST Repository

    Anasori, Babak

    2016-02-24

    In this study, a transition from metallic to semiconducting-like behavior has been demonstrated in two-dimensional (2D) transition metal carbides by replacing titanium with molybdenum in the outer transition metal (M) layers of M3C2 and M4C3 MXenes. The MXene structure consists of n + 1 layers of near-close packed M layers with C or N occupying the octahedral site between them in an [MX]nM arrangement. Recently, two new families of ordered 2D double transition metal carbides MXenes were discovered, M′2M′′C2 and M′2M′′2C3 – where M′ and M′′ are two different early transition metals, such as Mo, Cr, Ta, Nb, V, and Ti. The M′ atoms only occupy the outer layers and the M′′ atoms fill the middle layers. In other words, M′ atomic layers sandwich the middle M′′–C layers. Using X-ray atomic pair distribution function (PDF) analysis on Mo2TiC2 and Mo2Ti2C3 MXenes, we present the first quantitative analysis of structures of these novel materials and experimentally confirm that Mo atoms are in the outer layers of the [MC]nM structures. The electronic properties of these Mo-containing MXenes are compared with their Ti3C2 counterparts, and are found to be no longer metallic-like conductors; instead the resistance increases mildly with decreasing temperatures. Density functional theory (DFT) calculations suggest that OH terminated Mo–Ti MXenes are semiconductors with narrow band gaps. Measurements of the temperature dependencies of conductivities and magnetoresistances have confirmed that Mo2TiC2Tx exhibits semiconductor-like transport behavior, while Ti3C2Tx is a metal. This finding opens new avenues for the control of the electronic and optical applications of MXenes and for exploring new applications, in which semiconducting properties are required.

  13. In-situ observation of the alpha/beta cristobalite transition using high voltage electron microscopy

    International Nuclear Information System (INIS)

    Meike, A.; Glassley, W.

    1989-10-01

    A high temperature water vapor phase is expected to persist in the vicinity of high level radioactive waste packages for several hundreds of years. The authors have begun an investigation of the structural and chemical effects of water on cristobalite because of its abundance in the near field environment. A high voltage transmission electron microscope (HVEM) investigation of bulk synthesized α-cristobalite to be used in single phase dissolution and precipitation kinetics experiments revealed the presence β-cristobalite, quartz and amorphous silica, in addition to α-cristobalite. Consequently, this apparent metastable persistence of β-cristobalite and amorphous silica during the synthesis of α-cristobalite was investigated using a heating stage and an environmental cell installed in the HVEM that allowed the introduction of either dry CO 2 or a CO 2 + H 2 O vapor. Preliminary electron diffraction evidence suggests that the presence of water vapor affected the α-β transition temperature. Water vapor may also be responsible for the development of an amorphous silica phase at the transition that may persist over an interval of several tens of degrees. The amorphous phase was not documented during the dry heating experiments. 20 refs., 7 figs., 5 tabs

  14. In-situ observation of the alpha/beta cristobalite transition using high voltage electron microscopy

    International Nuclear Information System (INIS)

    Meike, A.; Glassley, W.E.

    1990-01-01

    A high temperature water vapor phase is expected to persist in the vicinity of high level radioactive waste packages for several hundreds of years. The authors have begun an investigation of the structural and chemical effects of water on cristobalite because of its abundance in the near field environment. A high voltage transmission electron microscope (HVEM) investigation of bulk synthesized α-cristobalite to be used in single phase dissolution and precipitation kinetics experiments revealed the presence β-cristobalite, quartz and amorphous silica, in addition to α-cristobalite. Consequently, this apparent metastable persistence of β-cristobalite and amorphous silica during the synthesis of α-cristobalite was investigated using a heating stage and an environmental cell installed in the HVEM that allowed the introduction of either dry CO 2 or a CO 2 + H 2 O vapor. Preliminary electron diffraction evidence suggests that the presence of water vapor affected the α-β transition temperature. Water vapor may also be responsible for the development of an amorphous silica phase at the transition that may persist over an interval of several tens of degrees. The amorphous phase was not documented during the dry heating experiments

  15. Electronic, ductile, phase transition and mechanical properties of Lu-monopnictides under high pressures.

    Science.gov (United States)

    Gupta, Dinesh C; Bhat, Idris Hamid

    2013-12-01

    The structural, elastic and electronic properties of lutatium-pnictides (LuN, LuP, LuAs, LuSb, and LuBi) were analyzed by using full-potential linearized augmented plane wave within generalized gradient approximation in the stable rock-salt structure (B1 phase) with space group Fm-3m and high-pressure CsCl structure (B2 phase) with space group Pm-3m. Hubbard-U and spin-orbit coupling were included to predict correctly the semiconducting band gap of LuN. Under compression, these materials undergo first-order structural transitions from B1 to B2 phases at 241, 98, 56.82, 25.2 and 32.3 GPa, respectively. The computed elastic properties show that LuBi is ductile by nature. The electronic structure calculations show that LuN is semiconductor at ambient conditions with an indirect band gap of 1.55 eV while other Lu-pnictides are metallic. It was observed that LuN shows metallization at high pressures. The structural properties, viz, equilibrium lattice constant, bulk modulus and its pressure derivative, transition pressure, equation of state, volume collapse, band gap and elastic moduli, show good agreement with available data.

  16. Survey of experimental and theoretical electron-impact ionization cross sections for transition metal ions in low stages of ionization

    International Nuclear Information System (INIS)

    Pindzola, M.S.; Griffin, D.C.; Bottcher, C.

    1985-03-01

    Electron-ion crossed beams measurements and distorted-wave theory have been employed to make a study of electron-impact ionization for transition metal ions in low stages of ionization. The atomic ions Ti+, Ti 2 +, Ti 3 +, Fe+, Fe 2 +, Fe 3 +, Fe 4 +, Ni+, Ni 2 +, Ni 3 +, Cu+, Cu 2 +, and Cu 3 + are examined

  17. Ferrimagnetic/ferroelastic domain interactions in magnetite below the Verwey transition. Part I: electron holography and Lorentz microscopy

    DEFF Research Database (Denmark)

    Kasama, Takeshi; Harrison, R. J.; Church, N. S.

    2013-01-01

    -related crystal orientations to be distinguished. Off-axis electron holography and Lorentz electron microscopy are used to show that magnetic domains present at room temperature become subdivided into sub-micron-sized magnetic domains below the Verwey transition, with the magnetization direction in each magnetic...

  18. Photoelectron and UV absorption spectroscopy for determination of electronic configurations of negative molecular ions: Chlorophenols

    International Nuclear Information System (INIS)

    Tseplin, E.E.; Tseplina, S.N.; Tuimedov, G.M.; Khvostenko, O.G.

    2009-01-01

    The photoelectron and UV absorption spectra of p-, m-, and o-chlorophenols in the gas phase have been obtained. On the basis of DFT B3LYP/6-311++G(d, p) calculations, the photoelectron bands have been assigned to occupied molecular orbitals. From the TDDFT B3LYP/6-311++G(d, p) calculation results, the UV absorption bands have been assigned to excited singlet states of the molecules under investigation. For each excited state a dominant transition was found. It has been shown that the energies of these singlet transitions correlate with the energy differences between the ground-state molecular orbitals participating in them. Using the UV spectra interpretation, the electronic states of molecular anions detected earlier for the same compounds by means of the resonant electron capture mass-spectrometry have been determined.

  19. Singlet exciton interactions in crystalline naphthalene

    International Nuclear Information System (INIS)

    Heisel, F.; Miehe, J.A.; Sipp, B.

    1978-01-01

    The decay of prompt fluorescence in crystalline naphthalene at 300 K, excited by picosecond 266 nm pulse, has been studied as a function of excitation intensity. Experimental decay curves can be fitted only when the exponential distribution in depth of excitation and the radial (gaussian) intensity profile of the excitation are both taken into account. From analysis of decay at early time ( -10 cm 3 s -1 . If the reaction is diffusion-limited, this rate implies an average singlet diffusivity Dsub(S)=(2+-1)10 -4 cm 2 s -1

  20. Singlet deflected anomaly/gauge mediation

    International Nuclear Information System (INIS)

    Blas, J. de; Delgado, A.

    2012-01-01

    We study an extension of the standard anomaly/gauge mediation scenario where the messenger fields have direct interactions with an extra gauge singlet. This realizes a phenomenologically viable NMSSM-like scenario free of the μ-b μ problem. Current cosmological constraints imply a small size for the anomaly-mediation contributions, unless some source of R-parity violation is permitted. In the latter case the allowed regions in the parameter space can be substantially larger than in the corresponding gauge-mediation scenario.

  1. Physics and engineering of singlet delta oxygen production in low-temperature plasma

    International Nuclear Information System (INIS)

    Ionin, A A; Kochetov, I V; Napartovich, A P; Yuryshev, N N

    2007-01-01

    An overview is presented of experimental and theoretical research in the field of physics and engineering of singlet delta oxygen (SDO) production in low-temperature plasma of various electric discharges. Attention is paid mainly to the SDO production with SDO yield adequate for the development of an electric discharge oxygen-iodine laser (DOIL). The review comprises a historical sketch describing the main experimental results on SDO physics in low-temperature plasma obtained since the first detection of SDO in electric discharge in the 1950s and the first attempt to launch a DOIL in the 1970s up to the mid-1980s when several research groups started their activity aimed at DOIL development, stimulated by success in the development of a chemical oxygen-iodine laser (COIL). A detailed analysis of theoretical and experimental research on SDO production in electric discharge from the mid-1980s to the present, when the first DOIL has been launched, is given. Different kinetic models of oxygen low-temperature plasma are compared with the model developed by the authors. The latter comprises electron kinetics based on the accompanying solution of the electron Boltzmann equation, plasma chemistry including reactions of excited molecules and numerous ion-molecular reactions, thermal energy balance and electric circuit equation. The experimental part of the overview is focused on the experimental methods of SDO detection including experiments on the measurements of the Einstein coefficient for SDO transition a 1 Δ g - X 3 Σ g - and experimental procedures of SDO production in self-sustained and non-self-sustained discharges and analysis of different plasma-chemical processes occurring in oxygen low-temperature plasma which brings limitation to the maximum SDO yield and to the lifetime of the SDO in an electric discharge and its afterglow. Quite recently obtained results on gain and output characteristics of DOIL and some projects aimed at the development of high-power DOIL

  2. Does interchain stacking morphology contribute to the singlet-triplet interconversion dynamics in polymer heterojunctions?

    Energy Technology Data Exchange (ETDEWEB)

    Bittner, Eric R. [Department of Chemistry and Texas Center for Superconductivity, University of Houston, Houston, TX 77204 (United States)], E-mail: bittner@uh.edu; Burghardt, Irene [Departement de Chimie, Ecole Normale Superieure, 24 rue Lhomond, F-75231 Paris cedex 05 (France); Friend, Richard H. [Cavendish Laboratory, Madingley Road, Cambridge CB3 0HE (United Kingdom)

    2009-02-23

    Time-dependent density functional theory (TD-DFT) is used to examine the effect of stacking in a model semiconducting polymer hetrojunction system consisting of two co-facially stacked oligomers. We find that the excited electronic states are highly sensitive to the alignment of the monomer units of the two chains. In the system we examined, the exchange energy is nearly identical to both the and band off-set at the heterojunction and to the exciton binding energy. Our results indicate that the triplet excitonic states are nearly degenerate with the singlet exciplex states opening the possibility for the interconversion of singlet and triplet electronic states at the heterojunction interface via spin-orbit coupling localized on the heteroatoms. Using Russell-Saunders theory, we estimate this interconversion rate to be approximately 700-800 ps, roughly a 5-10-fold increase compared to isolated organic polymer chains.

  3. Accurate simulation of geometry, singlet-singlet and triplet-singlet excitation of cyclometalated iridium(III) complex.

    Science.gov (United States)

    Wang, Jian; Bai, Fu-Quan; Xia, Bao-Hui; Zhang, Hong-Xing; Cui, Tian

    2014-03-01

    In the current contribution, we present a critical study of the theoretical protocol used for the determination of the electronic spectra properties of luminescent cyclometalated iridium(III) complex, [Ir(III)(ppy)₂H₂dcbpy]⁺ (where, ppy = 2-phenylpyridine, H₂dcbpy = 2,2'-bipyridine-4,4'-dicarboxylic acid), considered as a representative example of the various problems related to the prediction of electronic spectra of transition metal complex. The choice of the exchange-correlation functional is crucial for the validity of the conclusions that would be drawn from the numerical results. The influence of the exchange-correlation on geometry parameter and absorption/emission band, the role of solvent effects on time-dependent density function theory (TD-DFT) calculations, as well as the importance of the chosen proper procedure to optimize triplet excited geometry, have been thus examined in detail. From the obtained results, some general conclusions and guidelines are presented: i) PBE0 functional is the most accurate in prediction of ground state geometry; ii) the well-established B3LYP, B3P86, PBE0, and X3LYP have similar accuracy in calculation of absorption spectrum; and iii) the hybrid approach TD-DFT//CIS gives out excellent agreement in the evaluation of triplet excitation energy.

  4. Theoretical rationalization of the singlet-triplet gap in OLEDs materials: impact of charge-transfer character.

    Science.gov (United States)

    Moral, M; Muccioli, L; Son, W-J; Olivier, Y; Sancho-García, J C

    2015-01-13

    New materials for OLED applications with low singlet-triplet energy splitting have been recently synthesized in order to allow for the conversion of triplet into singlet excitons (emitting light) via a Thermally Activated Delayed Fluorescence (TADF) process, which involves excited-states with a non-negligible amount of Charge-Transfer (CT). The accurate modeling of these states with Time-Dependent Density Functional Theory (TD-DFT), the most used method so far because of the favorable trade-off between accuracy and computational cost, is however particularly challenging. We carefully address this issue here by considering materials with small (high) singlet-triplet gap acting as emitter (host) in OLEDs and by comparing the accuracy of TD-DFT and the corresponding Tamm-Dancoff Approximation (TDA), which is found to greatly reduce error bars with respect to experiments thanks to better estimates for the lowest singlet-triplet transition. Finally, we quantitatively correlate the singlet-triplet splitting values with the extent of CT, using for it a simple metric extracted from calculations with double-hybrid functionals, that might be applied in further molecular engineering studies.

  5. Electron spin relaxation in a transition-metal dichalcogenide quantum dot

    Science.gov (United States)

    Pearce, Alexander J.; Burkard, Guido

    2017-06-01

    We study the relaxation of a single electron spin in a circular quantum dot in a transition-metal dichalcogenide monolayer defined by electrostatic gating. Transition-metal dichalcogenides provide an interesting and promising arena for quantum dot nano-structures due to the combination of a band gap, spin-valley physics and strong spin-orbit coupling. First we will discuss which bound state solutions in different B-field regimes can be used as the basis for qubits states. We find that at low B-fields combined spin-valley Kramers qubits to be suitable, while at large magnetic fields pure spin or valley qubits can be envisioned. Then we present a discussion of the relaxation of a single electron spin mediated by electron-phonon interaction via various different relaxation channels. In the low B-field regime we consider the spin-valley Kramers qubits and include impurity mediated valley mixing which will arise in disordered quantum dots. Rashba spin-orbit admixture mechanisms allow for relaxation by in-plane phonons either via the deformation potential or by piezoelectric coupling, additionally direct spin-phonon mechanisms involving out-of-plane phonons give rise to relaxation. We find that the relaxation rates scale as \\propto B 6 for both in-plane phonons coupling via deformation potential and the piezoelectric effect, while relaxation due to the direct spin-phonon coupling scales independant to B-field to lowest order but depends strongly on device mechanical tension. We will also discuss the relaxation mechanisms for pure spin or valley qubits formed in the large B-field regime.

  6. Electronic Structure of Transition Metal Clusters, Actinide Complexes and Their Reactivities

    Energy Technology Data Exchange (ETDEWEB)

    Krishnan Balasubramanian

    2009-07-18

    This is a continuing DOE-BES funded project on transition metal and actinide containing species, aimed at the electronic structure and spectroscopy of transition metal and actinide containing species. While a long term connection of these species is to catalysis and environmental management of high-level nuclear wastes, the immediate relevance is directly to other DOE-BES funded experimental projects at DOE-National labs and universities. There are a number of ongoing gas-phase spectroscopic studies of these species at various places, and our computational work has been inspired by these experimental studies and we have also inspired other experimental and theoretical studies. Thus our studies have varied from spectroscopy of diatomic transition metal carbides to large complexes containing transition metals, and actinide complexes that are critical to the environment. In addition, we are continuing to make code enhancements and modernization of ALCHEMY II set of codes and its interface with relativistic configuration interaction (RCI). At present these codes can carry out multi-reference computations that included up to 60 million configurations and multiple states from each such CI expansion. ALCHEMY II codes have been modernized and converted to a variety of platforms such as Windows XP, and Linux. We have revamped the symbolic CI code to automate the MRSDCI technique so that the references are automatically chosen with a given cutoff from the CASSCF and thus we are doing accurate MRSDCI computations with 10,000 or larger reference space of configurations. The RCI code can also handle a large number of reference configurations, which include up to 10,000 reference configurations. Another major progress is in routinely including larger basis sets up to 5g functions in thee computations. Of course higher angular momenta functions can also be handled using Gaussian and other codes with other methods such as DFT, MP2, CCSD(T), etc. We have also calibrated our RECP

  7. Electronic Structure of Transition Metal Clusters, Actinide Complexes and Their Reactivities

    International Nuclear Information System (INIS)

    Balasubramanian, Krishnan

    2009-01-01

    This is a continuing DOE-BES funded project on transition metal and actinide containing species, aimed at the electronic structure and spectroscopy of transition metal and actinide containing species. While a long term connection of these species is to catalysis and environmental management of high-level nuclear wastes, the immediate relevance is directly to other DOE-BES funded experimental projects at DOE-National labs and universities. There are a number of ongoing gas-phase spectroscopic studies of these species at various places, and our computational work has been inspired by these experimental studies and we have also inspired other experimental and theoretical studies. Thus our studies have varied from spectroscopy of diatomic transition metal carbides to large complexes containing transition metals, and actinide complexes that are critical to the environment. In addition, we are continuing to make code enhancements and modernization of ALCHEMY II set of codes and its interface with relativistic configuration interaction (RCI). At present these codes can carry out multi-reference computations that included up to 60 million configurations and multiple states from each such CI expansion. ALCHEMY II codes have been modernized and converted to a variety of platforms such as Windows XP, and Linux. We have revamped the symbolic CI code to automate the MRSDCI technique so that the references are automatically chosen with a given cutoff from the CASSCF and thus we are doing accurate MRSDCI computations with 10,000 or larger reference space of configurations. The RCI code can also handle a large number of reference configurations, which include up to 10,000 reference configurations. Another major progress is in routinely including larger basis sets up to 5g functions in thee computations. Of course higher angular momenta functions can also be handled using Gaussian and other codes with other methods such as DFT, MP2, CCSD(T), etc. We have also calibrated our RECP

  8. Prediction of Tetraoxygen Reaction Mechanism with Sulfur Atom on the Singlet Potential Energy Surface

    Directory of Open Access Journals (Sweden)

    Ashraf Khademzadeh

    2014-01-01

    Full Text Available The mechanism of S+O4 (D2h reaction has been investigated at the B3LYP/6-311+G(3df and CCSD levels on the singlet potential energy surface. One stable complex has been found for the S+O4 (D2h reaction, IN1, on the singlet potential energy surface. For the title reaction, we obtained four kinds of products at the B3LYP level, which have enough thermodynamic stability. The results reveal that the product P3 is spontaneous and exothermic with −188.042 and −179.147 kcal/mol in Gibbs free energy and enthalpy of reaction, respectively. Because P1 adduct is produced after passing two low energy level transition states, kinetically, it is the most favorable adduct in the 1S+1O4 (D2h atmospheric reactions.

  9. Singlet-triplet splittings from the virial theorem and single-particle excitation energies

    Science.gov (United States)

    Becke, Axel D.

    2018-01-01

    The zeroth-order (uncorrelated) singlet-triplet energy difference in single-particle excited configurations is 2Kif, where Kif is the Coulomb self-energy of the product of the transition orbitals. Here we present a non-empirical, virial-theorem argument that the correlated singlet-triplet energy difference should be half of this, namely, Kif. This incredibly simple result gives vertical HOMO-LUMO excitation energies in small-molecule benchmarks as good as the popular TD-B3LYP time-dependent approach to excited states. For linear acenes and nonlinear polycyclic aromatic hydrocarbons, the performance is significantly better than TD-B3LYP. In addition to the virial theorem, the derivation borrows intuitive pair-density concepts from density-functional theory.

  10. Dark-matter sterile neutrinos in models with a gauge singlet in the Higgs sector

    International Nuclear Information System (INIS)

    Petraki, Kalliopi; Kusenko, Alexander

    2008-01-01

    Sterile neutrino with mass of several keV can be the cosmological dark matter, can explain the observed velocities of pulsars, and can play an important role in the formation of the first stars. We describe the production of sterile neutrinos in a model with an extended Higgs sector, in which the Majorana mass term is generated by the vacuum expectation value of a gauge-singlet Higgs boson. In this model the relic abundance of sterile neutrinos does not necessarily depend on their mixing angles, the free-streaming length can be much smaller than in the case of warm dark matter produced by neutrino oscillations, and, therefore, some of the previously quoted bounds do not apply. The presence of the gauge singlet in the Higgs sector has important implications for the electroweak phase transition, baryogenesis, and the upcoming experiments at the Large Hadron Collider and a Linear Collider.

  11. Electron-impact excitation collision strengths and theoretical line intensities for transitions in S III

    Energy Technology Data Exchange (ETDEWEB)

    Grieve, M. F. R.; Ramsbottom, C. A.; Hudson, C. E. [Centre for Theoretical Atomic, Molecular and Optical Physics, School of Mathematics and Physics, Queen' s University Belfast, Belfast, BT7 1NN (United Kingdom); Keenan, F. P., E-mail: c.ramsbottom@qub.ac.uk [Astrophysics Research Centre, School of Mathematics and Physics, Queen' s University Belfast, Belfast, BT7 1NN (United Kingdom)

    2014-01-01

    We present Maxwellian-averaged effective collision strengths for the electron-impact excitation of S III over a wide range of electron temperatures of astrophysical importance, log T{sub e} (K) = 3.0-6.0. The calculation incorporates 53 fine-structure levels arising from the six configurations—3s {sup 2}3p {sup 2}, 3s3p {sup 3}, 3s {sup 2}3p3d, 3s {sup 2}3p4s, 3s {sup 2}3p4p, and 3s {sup 2}3p4d—giving rise to 1378 individual lines and is undertaken using the recently developed RMATRX II plus FINE95 suite of codes. A detailed comparison is made with a previous R-matrix calculation and significant differences are found for some transitions. The atomic data are subsequently incorporated into the modeling code CLOUDY to generate line intensities for a range of plasma parameters, with emphasis on allowed ultraviolet extreme-ultraviolet emission lines detected from the Io plasma torus. Electron density-sensitive line ratios are calculated with the present atomic data and compared with those from CHIANTI v7.1, as well as with Io plasma torus spectra obtained by Far-Ultraviolet Spectroscopic Explorer and Extreme-Ultraviolet Explorer. The present line intensities are found to agree well with the observational results and provide a noticeable improvement on the values predicted by CHIANTI.

  12. Structural, electronic and magnetic properties of transition-metal embedded zigzag-edged graphene nanoribbons

    International Nuclear Information System (INIS)

    Yu Guodong; Lü Xiaoling; Jiang Liwei; Gao Wenzhu; Zheng Yisong

    2013-01-01

    By means of ab initio calculations within density-functional theory, the structural, electronic and magnetic properties of a zigzag-edged graphene nanoribbon (ZGNR) with 3d transition-metal atoms (TMAs) (Sc–Zn) embedded in the periodically distributed single vacancies are systematically studied. Different from the pristine ZGNR, all of these composite structures show the subband structures with nontrivial spin polarizations, regardless of the type and the embedding position of the TMA. Embedding one kind of these atoms (V, Cr, Ni, Cu or Zn) near one ribbon edge can cause a notable edge distortion. Except for the cases of Sc, Fe and Co doping, other kinds of TMAs embedded near an edge of the ribbon can suppress the inherent magnetism of the zigzag edge. By further analysis, we find that two effects are responsible for the suppression of edge magnetism. One is the variation of the occupied spin-polarized subbands due to the hybridization of the edge state of the ZGNR and 3d atomic states of the dopant. The other is the delocalization of the edge state caused by the exotic TMA. The unilateral magnetism of these TMA-embedded ZGNRs can be utilized to realize the spin-polarized electronic transport, which is the key electronic property in the context of spintronics applications of carbon-based materials. (paper)

  13. Transverse phase space mapping of relativistic electron beams using optical transition radiation

    Directory of Open Access Journals (Sweden)

    G. P. Le Sage

    1999-12-01

    Full Text Available Optical transition radiation (OTR has proven to be a versatile and effective diagnostic for measuring the profile, divergence, and emittance of relativistic electron beams with a wide range of parameters. Diagnosis of the divergence of modern high brightness beams is especially well suited to OTR interference (OTRI techniques, where multiple dielectric or metal foils are used to generate a spatially coherent interference pattern. Theoretical analysis of measured OTR and OTRI patterns allows precise measurement of electron beam emittance characteristics. Here we describe an extension of this technique to allow mapping of divergence characteristics as a function of transverse coordinates within a measured beam. We present the first experimental analysis of the transverse phase space of an electron beam using all optical techniques. Comparing an optically masked portion of the beam to the entire beam, we measure different angular spread and average direction of the particles. Direct measurement of the phase-space ellipse tilt angle has been demonstrated using this optical masking technique.

  14. Electronic and magnetic properties of 3d transition metal-doped strontium clusters: Prospective magnetic superatoms

    International Nuclear Information System (INIS)

    Chauhan, Vikas; Sen, Prasenjit

    2013-01-01

    Highlights: • Structural, electronic and magnetic properties of TM-Sr clusters are studied using DFT methods. • CrSr 9 and MnSr 10 have enhanced stability in the CrSr n and MnSrn series. • These two clusters behave as magnetic superatoms. • A qualitative understanding of the magnetic coupling between two superatom units is offered. • Reactivity of these superatoms to molecular oxygen also studied. - Abstract: Structural, electronic and magnetic properties of 3d transition metal doped strontium clusters are studied using first-principles electronic structure methods based on density functional theory. Clusters with enhanced kinetic and thermodynamic stability are identified by studying their hardness, second order energy difference and adiabatic spin excitation energy. CrSr 9 and MnSr 10 are found to have enhanced stability. They retain their structural identities in assemblies, and are classified as magnetic superatoms. A qualitative understanding of the magnetic coupling between two cluster units is arrived at. Reactivity of these superatoms with O 2 molecule is also studied. Prospects for using these magnetic superatoms in applications are discussed

  15. Transmission electron microscopic study of pyrochlore to defect-fluorite transition in rare-earth pyrohafnates

    Energy Technology Data Exchange (ETDEWEB)

    Karthik, Chinnathambi, E-mail: Karthikchinnathambi@boisestate.edu [Department of Materials Science and Engineering, Boise State University, 1910 University drive, Boise, ID 83725 (United States); Center for Advanced Energy Studies, 995 University Blvd, Idaho Falls, ID 83415 (United States); Anderson, Thomas J. [Department of Materials Science and Engineering, Boise State University, 1910 University drive, Boise, ID 83725 (United States); Gout, Delphine [Oak Ridge National Lab, Neutron Scattering Science Division, Oak Ridge, TN (United States); Ubic, Rick [Department of Materials Science and Engineering, Boise State University, 1910 University drive, Boise, ID 83725 (United States); Center for Advanced Energy Studies, 995 University Blvd, Idaho Falls, ID 83415 (United States)

    2012-10-15

    A structural transition in rare earth pyrohafnates, Ln{sub 2}Hf{sub 2}O{sub 7} (Ln=Y, La, Pr, Nd, Tb, Dy, Yb and Lu), has been identified. Neutron diffraction showed that the structure transforms from well-ordered pyrochloric to fully fluoritic through the lanthanide series from La to Lu with a corresponding increase in the position parameter x of the 48f (Fd3{sup Macron }m) oxygen site from 0.330 to 0.375. As evidenced by the selected area electron diffraction, La{sub 2}Hf{sub 2}O{sub 7}, Pr{sub 2}Hf{sub 2}O{sub 7} and Nd{sub 2}Hf{sub 2}O{sub 7} exhibited a well-ordered pyrocholoric structure with the presence of intense superlattice spots, which became weak and diffuse (in Dy{sub 2}Hf{sub 2}O{sub 7} and Tb{sub 2}Hf{sub 2}O{sub 7}) before disappearing completely as the series progressed towards the Lu end. High resolution electron microscopic studies showed the breakdown of the pyrochlore ordering in the form of antiphase domains resulting in diffused smoke-like superlattice spots in the case of Dy{sub 2}Hf{sub 2}O{sub 7} and Tb{sub 2}Hf{sub 2}O{sub 7}. - Graphical abstract: Transmission electron microscopic studies showed the ordered pyrochlore to defect fluorite transition in rare-earth pyrohafnates to occur via the formation of anti-phase domains to start with. Highlights: Black-Right-Pointing-Pointer Pyrochlore to fluorite structural transition in rare earth pyrohafnates. Black-Right-Pointing-Pointer La{sub 2}Hf{sub 2}O{sub 7}, Pr{sub 2}Hf{sub 2}O{sub 7} and Nd{sub 2}Hf{sub 2}O{sub 7} showed well ordered pyrochlore structure. Black-Right-Pointing-Pointer Short range ordering in Dy{sub 2}Hf{sub 2}O{sub 7} and Tb{sub 2}Hf{sub 2}O{sub 7}. Black-Right-Pointing-Pointer Break down of pyrochlore ordering due to antiphase boundaries. Black-Right-Pointing-Pointer Rest of the series showed fluoritic structure.

  16. Metal bacteriochlorins which act as dual singlet oxygen and superoxide generators.

    Science.gov (United States)

    Fukuzumi, Shunichi; Ohkubo, Kei; Zheng, Xiang; Chen, Yihui; Pandey, Ravindra K; Zhan, Riqiang; Kadish, Karl M

    2008-03-06

    A series of stable free-base, Zn(II) and Pd(II) bacteriochlorins containing a fused six- or five-member diketo- or imide ring have been synthesized as good candidates for photodynamic therapy sensitizers, and their electrochemical, photophysical, and photochemical properties were examined. Photoexcitation of the palladium bacteriochlorin affords the triplet excited state without fluorescence emission, resulting in formation of singlet oxygen with a high quantum yield due to the heavy atom effect of palladium. Electrochemical studies revealed that the zinc bacteriochlorin has the smallest HOMO-LUMO gap of the investigated compounds, and this value is significantly lower than the triplet excited-state energy of the compound in benzonitrile. Such a small HOMO-LUMO gap of the zinc bacteriochlorin enables intermolecular photoinduced electron transfer from the triplet excited state to the ground state to produce both the radical cation and the radical anion. The radical anion thus produced can transfer an electron to molecular oxygen to produce superoxide anion which was detected by electron spin resonance. The same photosensitizer can also act as an efficient singlet oxygen generator. Thus, the same zinc bacteriochlorin can function as a sensitizer with a dual role in that it produces both singlet oxygen and superoxide anion in an aprotic solvent (benzonitrile).

  17. The effect of gold nanoparticles on exchange processes in collision complexes of triplet and singlet oxygen molecules with excited eosin molecules

    Science.gov (United States)

    Bryukhanov, V. V.; Minaev, B. M.; Tsibul'nikova, A. V.; Slezhkin, V. A.

    2015-07-01

    We have studied exchange processes in contact complexes of triplet eosin molecules with oxygen molecules in the triplet (3Σ{/g -}) and singlet (1Δ g ) states in thin polyvinylbutyral films in the presence of gold nanoparticles. Upon resonant excitation of surface plasmons in gold nanoparticles into the absorption band of eosin molecules-singlet oxygen sensitizers-we have obtained an increase in the intensity of the delayed fluorescence and an increase in the lifetime of the dye with simultaneous quenching of the luminescence of singlet oxygen. The kinetics of the delayed fluorescence of the dye as a result of singlet-triplet annihilation of triplet eosin molecules with singlet oxygen molecules has been investigated. To compare theoretical and experimental data, we have numerically simulated energy transfer processes. Rate constants of energy transfer and of singlet-triplet annihilation, as well as quenching constants of triplet states of the dye by molecular oxygen, have been calculated. Luminescence quantum yield 1Δ g of polyvinylbutyral has been estimated. We have analyzed quantum-chemically electronic mechanisms of singlet-triplet annihilation of oxygen and eosin.

  18. Magnetic excitons in singlet-ground-state ferromagnets

    DEFF Research Database (Denmark)

    Birgeneau, R.J.; Als-Nielsen, Jens Aage; Bucher, E.

    1971-01-01

    The authors report measurements of the dispersion of singlet-triplet magnetic excitons as a function of temperature in the singlet-ground-state ferromagnets fcc Pr and Pr3Tl. Well-defined excitons are observed in both the ferromagnetic and paramagnetic regions, but with energies which are nearly...

  19. Free-Free Transitions in the Presence of Laser Fields and Debye Potential at Very Low Incident Electron Energies

    Science.gov (United States)

    Bhatia, Anand

    2012-01-01

    We study the free-free transition in electron-helium ion in the ground state and embedded in a Debye potential in the presence of an external laser field at very low incident electron energies. The laser field is treated classically while the collision dynamics is treated quantum mechanically. The laser field is chosen as monochromatic, linearly polarized and homogeneous. The incident electron is considered to be dressed by the laser field in a nonperturbative manner by choosing Volkov wave function for it. The scattering wave function for the incident electron on the target embedded in a Debye potential is solved numerically by taking into account the effect of electron exchange. We calculate the laser-assisted differential and total cross sections for free-free transition for absorption/emission of a single photon or no photon exchange. The results will be presented at the conference.

  20. BODIPY-pyrene and perylene dyads as heavy atom-free singlet oxygen sensitizers

    KAUST Repository

    Filatov, Mikhail A.

    2018-02-23

    Dyads combining BODIPY as an electron acceptor and pyrene or perylene as electron donor subunits were prepared and studied their photophysical properties studied by steady-state and transient spectroscopy. Depending on the structure of the subunits and polarity of the media, the dyads show either bright fluorescence or photo-induced electron transfer (PeT) in solution. Charge-transfer (CT) states formed as a result of PeT and were found to yield triplet excited states of the BODIPY. In the presence of molecular oxygen, the dyads sensitize singlet oxygen (1O2) with quantum yields of up to 0.75.

  1. BODIPY-pyrene and perylene dyads as heavy atom-free singlet oxygen sensitizers

    KAUST Repository

    Filatov, Mikhail A.; Karuthedath, Safakath; Polestshuk, Pavel M.; Callaghan, Susan; Flanagan, Keith J.; Wiesner, Thomas; Laquai, Fré dé ric; Senge, Mathias O.

    2018-01-01

    Dyads combining BODIPY as an electron acceptor and pyrene or perylene as electron donor subunits were prepared and studied their photophysical properties studied by steady-state and transient spectroscopy. Depending on the structure of the subunits and polarity of the media, the dyads show either bright fluorescence or photo-induced electron transfer (PeT) in solution. Charge-transfer (CT) states formed as a result of PeT and were found to yield triplet excited states of the BODIPY. In the presence of molecular oxygen, the dyads sensitize singlet oxygen (1O2) with quantum yields of up to 0.75.

  2. Tricritical behaviour in the phase transition induced by electron-hole pairing

    International Nuclear Information System (INIS)

    Crisan, M.

    1980-01-01

    The electron-hole pairing, which is possible in metals or semiconductors, can give condensed phases with two order parameters. If the coupling between the two order parameters is considered, the free energy functional is similar with the free energy of a n-component spin system with cubic anisotropy. Using the Wagner hypothesis (tricritical scaling) the non-linear scaling fields have been calculated. In order to perform the calculation of the nonlinear fields we used the method given by Rudnick and Nelson to solve the recursion relations for the 4-epsilon-dimensional system with n=6 components. The present calculation in the frame-work of the renormalization-group approach confirms the result obtained in the mean-field theory that the coupling of the two order parameters induces a first order phase transition. (author)

  3. The electronic conduction of glass and glass ceramics containing various transition metal oxides

    International Nuclear Information System (INIS)

    Yoshida, T.; Matsuno, Y.

    1980-01-01

    Nb 2 O 5 -V 2 O 5 -P 2 O 5 glasses containing only Group Va oxides have been investigated to elucidate their electronic conduction and structure, as compared with other glasses obtained by the addition of various transition metal oxides to vanadium phosphate. The P 2 O 5 introduction for Nb 2 O 5 in this glass with the same amount of V 2 O 5 increased the conductivity about two times. Glass ceramics having high conductivity increased by two orders of magnitude and the activation energy for conduction decreased from about 0.5 to 0.2 eV. The crystals were confirmed to be (V,Nb) 2 O 5 and Nb phosphate, one of which was highly conductive and developed a pillar-like shape with a length of more than 20 μm. (orig.)

  4. Dual-comb spectroscopy of molecular electronic transitions in condensed phases

    Science.gov (United States)

    Cho, Byungmoon; Yoon, Tai Hyun; Cho, Minhaeng

    2018-03-01

    Dual-comb spectroscopy (DCS) utilizes two phase-locked optical frequency combs to allow scanless acquisition of spectra using only a single point detector. Although recent DCS measurements demonstrate rapid acquisition of absolutely calibrated spectral lines with unprecedented precision and accuracy, complex phase-locking schemes and multiple coherent averaging present significant challenges for widespread adoption of DCS. Here, we demonstrate Global Positioning System (GPS) disciplined DCS of a molecular electronic transition in solution at around 800 nm, where the absorption spectrum is recovered by using a single time-domain interferogram. We anticipate that this simplified dual-comb technique with absolute time interval measurement and ultrabroad bandwidth will allow adoption of DCS to tackle molecular dynamics investigation through its implementation in time-resolved nonlinear spectroscopic studies and coherent multidimensional spectroscopy of coupled chromophore systems.

  5. Rapid solidification growth mode transitions in Al-Si alloys by dynamic transmission electron microscopy

    International Nuclear Information System (INIS)

    Roehling, John D.; Coughlin, Daniel R.; Gibbs, John W.; Baldwin, J. Kevin; Mertens, James C.E.; Campbell, Geoffrey H.; Clarke, Amy J.; McKeown, Joseph T.

    2017-01-01

    In situ dynamic transmission electron microscope (DTEM) imaging of Al-Si thin-film alloys was performed to investigate rapid solidification behavior. Solidification of alloys with compositions from 1 to 15 atomic percent Si was imaged during pulsed laser melting and subsequent solidification. Solely α-Al solidification was observed in Al-1Si and Al-3Si alloys, and solely kinetically modified eutectic growth was observed in Al-6Si and Al-9Si alloys. A transition in the solidification mode in eutectic and hypereutectic alloys (Al-12Si and Al-15Si) from nucleated α-Al dendrites at lower solidification velocities to planar eutectic growth at higher solidification velocities was observed, departing from trends previously seen in laser-track melting experiments. Comparisons of the growth modes and corresponding velocities are compared with previous solidification models, and implications regarding the models are discussed.

  6. Raman spectra of MgB2 at high pressure and topological electronic transition

    International Nuclear Information System (INIS)

    Meletov, K.P.; Kulakov, M.P.; Kolesnikov, N.N.; Arvanitidis, J.; Kourouklis, G.A.

    2002-01-01

    Raman spectra of the MgB 2 ceramic samples were measured as a function of pressure up to 32 GPa at room temperature. The spectrum at normal conditions contains a very broad peak at ∼ 590 cm -1 related to the E 2g phonon mode. The frequency of this mode exhibits a strong linear dependence in the pressure region from 5 to 18 GPa, whereas beyond this region the slope of the pressure-induced frequency shift is reduced by about a factor of two. The pressure dependence of the phonon mode up to ∼ 5 GPa exhibits a change in the slope as well as a hysteresis effect in the frequency vs. pressure behavior. These singularities in the E 2g mode behavior under pressure support the suggestion that MgB 2 may undergo a pressure-induced topological electronic transition [ru

  7. Electronic Structure of the Pyrochlore-Type Ru Oxides through the Metal--Insulator Transition

    International Nuclear Information System (INIS)

    Okamoto, J.; Fujimori, S.I.; Okane, T.; Fujimori, A.; Abbate, M.; Yoshii, S.; Sato, M.

    2003-01-01

    The electronic structures of the pyrochlore-type Ru oxides Sm 2-x Ca x Ru 2 O 7 and Sm 2-x Bi x Ru 2 O 7 , which show metal-insulator transition with increasing Ca or Bi concentration, have been studied by ultraviolet photoemission spectroscopy. Spectral changes near the Fermi level are different but reflect the tendency of their transport properties in both systems. The Sm 2-x Ca x Ru 2 O 7 system shows an energy shift, which is expected from the increase of hole in the Ru 4d t 2g band and the Sm 2 - x Bi x Ru 2 O 7 system shows spectral weight transfer within the Ru 4d t 2g band, which is expected to be observed in bandwidth-control Mott-Hubbard system. (author)

  8. The electronic structure of vanadium monochloride cation (VCl+): Tackling the complexities of transition metal species

    Science.gov (United States)

    DeYonker, Nathan J.; Halfen, DeWayne T.; Allen, Wesley D.; Ziurys, Lucy M.

    2014-11-01

    Six electronic states (X 4Σ-, A 4Π, B 4Δ, 2Φ, 2Δ, 2Σ+) of the vanadium monochloride cation (VCl+) are described using large basis set coupled cluster theory. For the two lowest quartet states (X 4Σ- and A 4Π), a focal point analysis (FPA) approach was used that conjoined a correlation-consistent family of basis sets up to aug-cc-pwCV5Z-DK with high-order coupled cluster theory through pentuple (CCSDTQP) excitations. FPA adiabatic excitation energies (T0) and spectroscopic constants (re, r0, Be, B0, bar De, He, ωe, v0, αe, ωexe) were extrapolated to the valence complete basis set Douglas-Kroll (DK) aug-cc-pV∞Z-DK CCSDT level of theory, and additional treatments accounted for higher-order valence electron correlation, core correlation, and spin-orbit coupling. Due to the delicate interplay between dynamical and static electronic correlation, single reference coupled cluster theory is able to provide the correct ground electronic state (X 4Σ-), while multireference configuration interaction theory cannot. Perturbations from the first- and second-order spin orbit coupling of low-lying states with quartet spin multiplicity reveal an immensely complex rotational spectrum relative to the isovalent species VO, VS, and TiCl. Computational data on the doublet manifold suggest that the lowest-lying doublet state (2Γ) has a Te of ˜11 200 cm-1. Overall, this study shows that laboratory and theoretical rotational spectroscopists must work more closely in tandem to better understand the bonding and structure of molecules containing transition metals.

  9. Anisotropic electron distribution functions and the transition between the Weibel and the whistler instabilities

    International Nuclear Information System (INIS)

    Pegoraro, F.; Palodhi, L.; Califano, F.

    2013-01-01

    Electron distribution functions that are anisotropic in phase space are a common feature of collisionless plasmas both in space and in the laboratory and the investigation of the processes through which these distributions relax is of primary interest. In fact, the free energy that is made available by the unbalance of the particle “temperatures” in the different directions can be transferred, depending on the plasma conditions, to quasistatic magnetic fields, to electromagnetic or electrostatic coherent structures or to particle acceleration. The anisotropy of the electron distribution function in an unmagnetized plasma can give rise to the onset of the well known Weibel instability which generates a quasistatic magnetic field. If a magnetic field is already present in the plasma, the Weibel instability driven by the anisotropy of the electron energy distribution turns into the so called whistler instability, in which case circularly polarized whistler waves are generated by the relaxation of the electron distribution function. Whistler waves are actually ubiquitous in plasmas and their generation has been extensively studied in recent years in the laboratory. Whistler instabilities have been reported in space where bursts of whistler mode magnetic noise are found to be present in the magnetosphere, close to the magnetopause and are also a likely source of several different magnetospheric fluctuations including plasmaspheric hiss and magnetospheric chorus. In this presentation the transition between non resonant (Weibel-type) and resonant (whistler) instabilities is investigated numerically in plasma configurations with an ambient magnetic field of increasing amplitudes. The Vlasov-Maxwell system is solved in a configuration where the fields have three components but depend only on one coordinate and on time. The nonlinear evolution of these instabilities is shown to lead to the excitation of electromagnetic and electrostatic modes at the first few harmonics

  10. Structural phase transition and opto-electronic properties of NaZnAs

    International Nuclear Information System (INIS)

    Djied, A.; Seddik, T.; Merabiha, O.; Murtaza, G.; Khenata, R.; Ahmed, R.; Bin-Omran, S.; Uğur, Ş.; Bouhemadou, A.

    2015-01-01

    Highlights: • First competent characterizations of NaZnAs at the level of FP-LAPW+lo. • NaZnAs, a potential alternative candidate to III-V for photovoltaic applications. • NaZnAs, a cheaper and abundantly available direct band gap semiconductor. • Potential material for solar radiation absorber from infrared to ultraviolet. - Abstract: In this study, we predict the structural phase transitions as well as opto-electronic properties of the filled-tetrahedral (Nowotny-Juza) NaZnAs compound. Calculations employ the full potential (FP) linearized augmented plane wave (LAPW) plus local orbitals (lo) scheme. The exchange-correlation potential is treated within the generalized gradient approximation of Perdew-Burke and Ernzerhof (GGA-PBE). In addition, Tran and Blaha (TB) modified Becke-Johnson (mBJ) potential is also used to obtain more accurate optoelectronic properties. Geometry optimization is performed to obtain reliable total energies and other structural parameters for each NaZnAs phase. In our study, the sequence of the structural phase transition on compression is Cu 2 Sb-type → β → α phase. NaZnAs is a direct (Γ-Γ) band gap semiconductor for all the structural phases. However, compared to PBE-GGA, the mBJ approximation reproduces better fundamental band gaps. Moreover, for insight into its potential for photovoltaic applications, different optical parameters are studied

  11. Structural phase transition and opto-electronic properties of NaZnAs

    Energy Technology Data Exchange (ETDEWEB)

    Djied, A.; Seddik, T.; Merabiha, O. [Laboratoire de Physique Quantique et de Modélisation Mathématique, Université de Mascara, 29000 (Algeria); Murtaza, G. [Materials Modeling Lab, Department of Physics, Islamia College University, Peshawar (Pakistan); Khenata, R. [Laboratoire de Physique Quantique et de Modélisation Mathématique, Université de Mascara, 29000 (Algeria); Ahmed, R., E-mail: rashidahmed@utm.my [Department of Physics, Faculty of Science, Universiti Teknologi Malaysia, UTM Skudai, 81310 Johor (Malaysia); Bin-Omran, S. [Department of Physics and Astronomy, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451 (Saudi Arabia); Uğur, Ş. [Department of Physics, Faculty of Sciences, Gazi University, 06500 Teknikokullar, Ankara (Turkey); Bouhemadou, A. [Laboratory for Developing New Materials and their Characterization, Department of Physics, Faculty of Science, University Setif 1, 19000 Setif (Algeria)

    2015-02-15

    Highlights: • First competent characterizations of NaZnAs at the level of FP-LAPW+lo. • NaZnAs, a potential alternative candidate to III-V for photovoltaic applications. • NaZnAs, a cheaper and abundantly available direct band gap semiconductor. • Potential material for solar radiation absorber from infrared to ultraviolet. - Abstract: In this study, we predict the structural phase transitions as well as opto-electronic properties of the filled-tetrahedral (Nowotny-Juza) NaZnAs compound. Calculations employ the full potential (FP) linearized augmented plane wave (LAPW) plus local orbitals (lo) scheme. The exchange-correlation potential is treated within the generalized gradient approximation of Perdew-Burke and Ernzerhof (GGA-PBE). In addition, Tran and Blaha (TB) modified Becke-Johnson (mBJ) potential is also used to obtain more accurate optoelectronic properties. Geometry optimization is performed to obtain reliable total energies and other structural parameters for each NaZnAs phase. In our study, the sequence of the structural phase transition on compression is Cu{sub 2}Sb-type → β → α phase. NaZnAs is a direct (Γ-Γ) band gap semiconductor for all the structural phases. However, compared to PBE-GGA, the mBJ approximation reproduces better fundamental band gaps. Moreover, for insight into its potential for photovoltaic applications, different optical parameters are studied.

  12. Electronic Structure of the fcc Transition Metals Ir, Rh, Pt, and Pd

    DEFF Research Database (Denmark)

    Andersen, O. Krogh

    1970-01-01

    We give a complete description of a relativistic augmented-plane-wave calculation of the band structures of the paramagnetic fcc transition metals Ir, Rh, Pt, and Pd. The width and position of the d band decrease in the sequence Ir, Pt, Rh, Pd; and N(EF)=13.8,23.2,18.7, and 32.7 (states/atom)/Ry,......We give a complete description of a relativistic augmented-plane-wave calculation of the band structures of the paramagnetic fcc transition metals Ir, Rh, Pt, and Pd. The width and position of the d band decrease in the sequence Ir, Pt, Rh, Pd; and N(EF)=13.8,23.2,18.7, and 32.7 (states....../atom)/Ry, respectively. Spin-orbit coupling is important for all four metals and the coupling parameter varies by 30% over the d bandwidth. Detailed comparisons with de Haas—van Alphen Fermi-surface dimensions have previously been presented and the agreement was very good. Comparison with measured electronic specific...

  13. Kα satellite transitions in elements with 12≤Z≤30 produced by electron incidence

    International Nuclear Information System (INIS)

    Limandri, Silvina P.; Carreras, Alejo C.; Trincavelli, Jorge C.; Bonetto, Rita D.

    2010-01-01

    The emission of x-ray satellite lines in the Kα region of Mg, Si, Sc, Ti, Cr, Fe, Ni, and Zn induced by electron incidence was studied by means of wavelength dispersive spectroscopy. The satellite lines studied were Kα ' , Kα 3 , Kα 4 , Kα 5 , Kα 6 , and two transitions denoted here as Kα 22 and Kα 12 . Energy shifts with respect to the main Kα 1 diagram line and transition probabilities relative to the whole Kα group were determined for a number of lines through a careful spectral processing. The dependence of these parameters, as well as of the Kβ:Kα intensity ratio, on the atomic number was compared with previous experimental and theoretical determinations when available. A discussion about the different mechanisms responsible for vacancy creation involved in the production of double-ionization satellites was performed in the light of the results obtained. Finally, the behavior of the satellite intensities as a function of the incidence energy was discussed for silicon.

  14. Electronic transport and dielectric properties of low-dimensional structures of layered transition metal dichalcogenides

    Energy Technology Data Exchange (ETDEWEB)

    Kumar, Ashok, E-mail: ashok.1777@yahoo.com; Ahluwalia, P.K., E-mail: pk_ahluwalia7@yahoo.com

    2014-02-25

    Graphical abstract: We present electronic transport and dielectric response of layered transition metal dichalcogenides nanowires and nanoribbons. Illustration 1: Conductance (G) and corresponding local density of states(LDOS) for LTMDs wires at applied bias. I–V characterstics are shown in lowermost panels. Highlights: • The studied configurations show metallic/semiconducting nature. • States around the Fermi energy are mainly contributed by the d orbitals of metal atoms. • The studied configurations show non-linear current–voltage (I–V) characteristics. • Additional plasmonic features at low energy have been observed for both wires and ribbons. • Dielectric functions for both wires and ribbons are anisotropic (isotropic) at low (high) energy range. -- Abstract: We present first principle study of the electronic transport and dielectric properties of nanowires and nanoribbons of layered transition metal dichalcogenides (LTMDs), MX{sub 2} (M = Mo, W; X = S, Se, Te). The studied configuration shows metallic/semiconducting nature and the states around the Fermi energy are mainly contributed by the d orbitals of metal atoms. Zero-bias transmission show 1G{sub 0} conductance for the ribbons of MoS{sub 2} and WS{sub 2}; 2G{sub 0} conductance for MoS{sub 2}, WS{sub 2}, WSe{sub 2} wires, and ribbons of MoTe{sub 2} and WTe{sub 2}; and 3G{sub 0} conductance for WSe{sub 2} ribbon. The studied configurations show non-linear current–voltage (I–V) characteristics. Negative differential conductance (NDC) has also been observed for the nanoribbons of the selenides and tellurides of both Mo and W. Furthermore, additional plasmonic features below 5 eV energy have been observed for both wires and ribbons as compared to the corresponding monolayers, which is found to be red-shifted on going from nanowires to nanoribbons.

  15. Is the Chemical Strategy for Imbuing "Polyene" Character in Diketopyrrolopyrrole-Based Chromophores Sufficient for Singlet Fission?

    OpenAIRE

    Mukhopadhyay, T; Musser, AJ; Puttaraju, B; Dhar, J; Friend, Richard Henry; Patil, S

    2017-01-01

    In this work, we have rationally designed and synthesized a novel thiophene-diketopyrrolopyrrole (TDPP)-vinyl-based dimer. We have investigated the optical and electronic properties and have probed the photophysical dynamics using transient absorption to investigate the possibility of singlet exciton fission. These revealed extremely rapid decay to the ground state (

  16. Gold nanoring-enhanced generation of singlet oxygen: an intricate correlation with surface plasmon resonance and polyelectrolyte bilayers

    Czech Academy of Sciences Publication Activity Database

    Hu, Y.; Kaňka, Jiří; Liu, K.; Yang, Y.; Wang, H.; Du, H.

    2016-01-01

    Roč. 6, č. 106 (2016), s. 104819-104826 ISSN 2046-2069 R&D Projects: GA ČR(CZ) GBP205/12/G118 Institutional support: RVO:67985882 Keywords : Singlet oxygen * Fluorescence * Gold nanorings Subject RIV: JA - Electronics ; Optoelectronics, Electrical Engineering Impact factor: 3.108, year: 2016

  17. Is the Chemical Strategy for Imbuing "Polyene" Character in Diketopyrrolopyrrole-Based Chromophores Sufficient for Singlet Fission?

    Science.gov (United States)

    Mukhopadhyay, Tushita; Musser, Andrew J; Puttaraju, Boregowda; Dhar, Joydeep; Friend, Richard H; Patil, Satish

    2017-03-02

    In this work, we have rationally designed and synthesized a novel thiophene-diketopyrrolopyrrole (TDPP)-vinyl-based dimer. We have investigated the optical and electronic properties and have probed the photophysical dynamics using transient absorption to investigate the possibility of singlet exciton fission. These revealed extremely rapid decay to the ground state (TDPP-V-TDPP under direct photoexcitation. This may be a consequence of significant singlet stabilization in the dimer, bringing it below the energy needed to form two triplets. Our studies on this model compound set valuable lessons for design of novel triplet-forming materials and highlight the need for more broadly applicable design principles.

  18. Singlet oxygen-mediated protein oxidation

    DEFF Research Database (Denmark)

    Wright, Adam; Bubb, William A; Hawkins, Clare Louise

    2002-01-01

    Singlet oxygen (1O2) is generated by a number of enzymes as well as by UV or visible light in the presence of a sensitizer and has been proposed as a damaging agent in a number of pathologies including cataract, sunburn, and skin cancers. Proteins, and Cys, Met, Trp, Tyr and His side chains...... in particular, are major targets for 1O2 as a result of their abundance and high rate constants for reaction. In this study it is shown that long-lived peroxides are formed on free Tyr, Tyr residues in peptides and proteins, and model compounds on exposure to 1O2 generated by both photochemical and chemical....... These studies demonstrate that long-lived Tyr-derived peroxides are formed on proteins exposed to 1O2 and that these may promote damage to other targets via further radical generation....

  19. Electronic and ionic conductivity studies on microwave synthesized glasses containing transition metal ions

    Directory of Open Access Journals (Sweden)

    Basareddy Sujatha

    2017-01-01

    Full Text Available Glasses in the system xV2O5·20Li2O·(80 − x [0.6B2O3:0.4ZnO] (where 10 ≤ x ≤ 50 have been prepared by a simple microwave method. Microwave synthesis of materials offers advantages of efficient transformation of energy throughout the volume in an effectively short time. Conductivity in these glasses was controlled by the concentration of transition metal ion (TMI. The dc conductivity follows Arrhenius law and the activation energies determined by regression analysis varies with the content of V2O5 in a non-linear passion. This non-linearity is due to different conduction mechanisms operating in the investigated glasses. Impedance and electron paramagnetic resonance (EPR spectroscopic studies were performed to elucidate the nature of conduction mechanism. Cole–cole plots of the investigated glasses consist of (i single semicircle with a low frequency spur, (ii two depressed semicircles and (iii single semicircle without spur, which suggests the operation of two conduction mechanisms. EPR spectra reveal the existence of electronic conduction between aliovalent vanadium sites. Further, in highly modified (10V2O5 mol% glasses Li+ ion migration dominates.

  20. Electronic structure and magnetic properties of substitutional transition-metal atoms in GaN nanotubes

    International Nuclear Information System (INIS)

    Zhang Min; Shi Jun-Jie

    2014-01-01

    The electronic structure and magnetic properties of the transition-metal (TM) atoms (Sc—Zn, Pt and Au) doped zigzag GaN single-walled nanotubes (NTs) are investigated using first-principles spin-polarized density functional calculations. Our results show that the bindings of all TM atoms are stable with the binding energy in the range of 6–16 eV. The Sc- and V-doped GaN NTs exhibit a nonmagnetic behavior. The GaN NTs doped with Ti, Mn, Ni, Cu and Pt are antiferromagnetic. On the contrary, the Cr-, Fe-, Co-, Zn- and Au-doped GaN NTs show the ferromagnetic characteristics. The Mn- and Co-doped GaN NTs induce the largest local moment of 4μ B among these TM atoms. The local magnetic moment is dominated by the contribution from the substitutional TM atom and the N atoms bonded with it. (condensed matter: electronic structure, electrical, magnetic, and optical properties)

  1. Thermal entanglement between π-electrons in silicene and photons; occurrence of phase transitions

    Energy Technology Data Exchange (ETDEWEB)

    Rastgoo, S., E-mail: rastgooo@gmail.com [Mathematics and Computer Science Department, Sirjan University of Technology, Sirjan 78137 (Iran, Islamic Republic of); Golshan, M.M., E-mail: golshan@susc.ac.ir [Physics Department, College of Sciences, Shiraz University, Shiraz 71454 (Iran, Islamic Republic of)

    2017-03-18

    In this article, the thermal entanglement between π-electronic states in a monolayer silicene sheet and a single mode quantized electromagnetic field is investigated. We assume that the system is in thermal equilibrium with the environment at a temperature T, so that the whole system is described by the Boltzmann distribution. Using the states of total Hamiltonian, the thermal density matrix and, consequently, its partially transposed one is computed, giving rise to the determination of negativity. Our analytical calculations, along with representative figures, show that the system is separable at zero temperature, exhibits a maximum, at a specific temperature, and asymptotically vanishes. Along these lines we also report the effects of electron–photon coupling, as well as the silicene buckling, on the entanglement. Specifically, we demonstrate that the maximal value of entanglement is larger for stronger electron–photon coupling, while it decreases for larger buckling effect. Moreover, we show that the gap in the total energy spectrum remains intact for any value of the buckling parameter. There is, however, one state whose energy changes sign, at a specific buckling, indicating a change of phase. - Highlights: • Thermal entanglement between π-electrons and photons in silicene is reported. • Intrinsic spin-orbit coupling and buckling effect are taken into account. • The ground state of the system is shown to be separable. • Thermal entanglement exhibits a maximum at a certain controllable temperature. • A rapid increase in the negativity for small temperature and buckling indicates a phase transition.

  2. Electronic and magnetic properties of SnS2 monolayer doped with 4d transition metals

    Science.gov (United States)

    Xiao, Wen-Zhi; Xiao, Gang; Rong, Qing-Yan; Chen, Qiao; Wang, Ling-Ling

    2017-09-01

    We investigate the electronic structures and magnetic properties of SnS2 monolayers substitutionally doped with 4-d transition-metal through systematic first principles calculations. The doped complexes exhibit interesting electronic and magnetic behaviors, depending on the interplay between crystal field splitting, Hund's rule, and 4d levels. The system doped with Y is nonmagnetic metal. Both the Zr- and Pd-doped systems remain nonmagnetic semiconductors. Doping results in half-metallic states for Nb-, Ru-, Rh-, Ag, and Cd doped cases, and magnetic semiconductors for systems with Mo and Tc dopants. In particular, the Nb- and Mo-doped systems display long-ranged ferromagnetic ordering with Curie temperature above room temperature, which are primarily attributable to the double-exchange mechanism, and the p-d/p-p hybridizations, respectively. Moreover, The Mo-doped system has excellent energetic stability and flexible mechanical stability, and also possesses remarkable dynamic and thermal (500 K) stability. Our studies demonstrate that Nb- and Mo-doped SnS2 monolayers are promising candidates for preparing 2D diluted magnetic semiconductors, and hence will be a helpful clue for experimentalists.

  3. Transition-Edge Hot-Electron Microbolometers for Millimeter and Submillimeter Astrophysics

    Science.gov (United States)

    Hsieh, Wen-Ting; Stevenson, Thomas; U-yen, Kongpop; Wollack, Edward; Barrentine, Emily

    2014-01-01

    The millimeter and the submillimeter wavelengths of the electromagnetic spectrum hold a wealth of information about the evolution of the universe. In particular, cosmic microwave background (CMB) radiation and its polarization carry the oldest information in the universe, and provide the best test of the inflationary paradigm available to astronomy today. Detecting gravity waves through their imprint on the CMB polarization would have extraordinary repercussions for cosmology and physics. A transition-edge hot-electron micro - bolometer (THM) consists of a superconducting bilayer transition-edge sensor (TES) with a thin-film absorber. Unlike traditional monolithic bolometers that make use of micromachined structures, the THM em ploys the decoupling between electrons and phonons at millikelvin temperatures to provide thermal isolation. The devices are fabricated photolithographically and are easily integrated with antennas via microstrip transmission lines, and with SQUID (superconducting quantum interference device) readouts. The small volume of the absorber and TES produces a short thermal time constant that facilitates rapid sky scanning. The THM consists of a thin-film metal absorber overlapping a superconducting TES. The absorber forms the termination of a superconducting microstripline that carries RF power from an antenna. The purpose of forming a separate absorber and TES is to allow flexibility in the optimization of the two components. In particular, the absorbing film's impedance can be chosen to match the antenna, while the TES impedance can be chosen to match to the readout SQUID amplifier. This scheme combines the advantages of the TES with the advantages of planar millimeter-wave transmission line circuits. Antenna-coupling to the detectors via planar transmission lines allows the detector dimensions to be much smaller than a wavelength, so the technique can be extended across the entire microwave, millimeter, and submillimeter wavelength ranges. The

  4. Aberration-corrected scanning transmission electron microscopy for complex transition metal oxides

    Science.gov (United States)

    Qing-Hua, Zhang; Dong-Dong, Xiao; Lin, Gu

    2016-06-01

    Lattice, charge, orbital, and spin are the four fundamental degrees of freedom in condensed matter, of which the interactive coupling derives tremendous novel physical phenomena, such as high-temperature superconductivity (high-T c SC) and colossal magnetoresistance (CMR) in strongly correlated electronic system. Direct experimental observation of these freedoms is essential to understanding the structure-property relationship and the physics behind it, and also indispensable for designing new materials and devices. Scanning transmission electron microscopy (STEM) integrating multiple techniques of structure imaging and spectrum analysis, is a comprehensive platform for providing structural, chemical and electronic information of materials with a high spatial resolution. Benefiting from the development of aberration correctors, STEM has taken a big breakthrough towards sub-angstrom resolution in last decade and always steps forward to improve the capability of material characterization; many improvements have been achieved in recent years, thereby giving an in-depth insight into material research. Here, we present a brief review of the recent advances of STEM by some representative examples of perovskite transition metal oxides; atomic-scale mapping of ferroelectric polarization, octahedral distortions and rotations, valence state, coordination and spin ordering are presented. We expect that this brief introduction about the current capability of STEM could facilitate the understanding of the relationship between functional properties and these fundamental degrees of freedom in complex oxides. Project supported by the National Key Basic Research Project, China (Grant No. 2014CB921002), the Strategic Priority Research Program of Chinese Academy of Sciences (Grant No. XDB07030200), and the National Natural Science Foundation of China (Grant Nos. 51522212 and 51421002).

  5. Transient photocurrent in molecular junctions: singlet switching on and triplet blocking.

    Science.gov (United States)

    Petrov, E G; Leonov, V O; Snitsarev, V

    2013-05-14

    The kinetic approach adapted to describe charge transmission in molecular junctions, is used for the analysis of the photocurrent under conditions of moderate light intensity of the photochromic molecule. In the framework of the HOMO-LUMO model for the single electron molecular states, the analytic expressions describing the temporary behavior of the transient and steady state sequential (hopping) as well as direct (tunnel) current components have been derived. The conditions at which the current components achieve their maximal values are indicated. It is shown that if the rates of charge transmission in the unbiased molecular diode are much lower than the intramolecular singlet-singlet excitation/de-excitation rate, and the threefold degenerated triplet excited state of the molecule behaves like a trap blocking the charge transmission, a possibility of a large peak-like transient switch-on photocurrent arises.

  6. Non-self-sustained electric discharge in oxygen gas mixtures: singlet delta oxygen production

    CERN Document Server

    Ionin, A A; Kotkov, A A; Kochetov, I V; Napartovich, A P; Seleznev, L V; Sinitsyn, D V; Hager, G D

    2003-01-01

    The possibility of obtaining a high specific input energy in an electron-beam sustained discharge ignited in oxygen gas mixtures O sub 2 : Ar : CO (or H sub 2) at the total gas pressures of 10-100 Torr was experimentally demonstrated. The specific input energy per molecular component exceeded approx 6 kJ l sup - sup 1 atm sup - sup 1 (150 kJ mol sup - sup 1) as a small amount of carbon monoxide was added into a gas mixture of oxygen and argon. It was theoretically demonstrated that one might expect to obtain a singlet delta oxygen yield of 25% exceeding its threshold value needed for an oxygen-iodine laser operation at room temperature, when maintaining a non-self-sustained discharge in oxygen gas mixtures with molecular additives CO, H sub 2 or D sub 2. The efficiency of singlet delta oxygen production can be as high as 40%.

  7. Dibenzoheptazethrene isomers with different biradical characters: An exercise of clar's aromatic sextet rule in singlet biradicaloids

    KAUST Repository

    Sun, Zhe

    2013-12-04

    Clar\\'s aromatic sextet rule has been widely used for the prediction of the reactivity and stability of polycyclic aromatic hydrocarbons with a closed-shell electronic configuration. Recent advances in open-shell biradicaloids have shown that the number of aromatic sextet rings plays an important role in determination of their ground states. In order to test the validity of this rule in singlet biradicaloids, the two soluble and stable dibenzoheptazethrene isomers DBHZ1 and DBHZ2 were prepared by different synthetic approaches and isolated in crystalline form. These two molecules have different numbers of aromatic sextet rings in their respective biradical resonance forms and thus are expected to exhibit varied singlet biradical character. This assumption was verified by different experimental methods, including nuclear magnetic resonance (NMR), electron spin resonance (ESR), superconducting quantum interference device (SQUID), steady-state and transient absorption spectroscopy (TA), and X-ray crystallographic analysis, assisted by unrestricted symmetry-broken density functional theory (DFT) calculations. DBHZ2, with more aromatic sextet rings in the biradical form, was demonstrated to possess greater biradical character than DBHZ1; as a result, DBHZ2 exhibited an intense one-photon absorption (OPA) in the near-infrared region (λabs max = 804 nm) and a large two-photon absorption (TPA) cross-section (σ(2)max = 2800 GM at 1600 nm). This investigation together with previous studies indicates that Clar\\'s aromatic sextet rule can be further extended to the singlet biradicaloids to predict their ground states and singlet biradical characters. © 2013 American Chemical Society.

  8. Zethrenes, Extended p -Quinodimethanes, and Periacenes with a Singlet Biradical Ground State

    KAUST Repository

    Sun, Zhe

    2014-08-19

    ConspectusResearchers have studied polycyclic aromatic hydrocarbons (PAHs) for more than 100 years, and most PAHs in the neutral state reported so far have a closed-shell electronic configuration in the ground state. However, recent studies have revealed that specific types of polycyclic hydrocarbons (PHs) could have a singlet biradical ground state and exhibit unique electronic, optical, and magnetic activities. With the appropriate stabilization, these new compounds could prove useful as molecular materials for organic electronics, nonlinear optics, organic spintronics, organic photovoltaics, and energy storage devices. However, before researchers can use these materials to design new devices, they need better methods to synthesize these molecules and a better understanding of the fundamental relationship between the structure and biradical character of these compounds and their physical properties. Their biradical character makes these compounds difficult to synthesize. These compounds are also challenging to physically characterize and require the use of various experimental techniques and theoretic methods to comprehensively describe their unique properties.In this Account, we will discuss the chemistry and physics of three types of PHs with a significant singlet biradical character, primarily developed in our group. These structures are zethrenes, Z-shaped quinoidal hydrocarbons; hydrocarbons that include a proaromatic extended p-quinodimethane unit; and periacenes, acenes fused in a peri-Arrangement. We used a variety of synthetic methods to prepare these compounds and stabilized them using both thermodynamic and kinetic approaches. We probed their ground-state structures by electronic absorption, NMR, ESR, SQUID, Raman spectroscopy, and X-ray crystallography and also performed density functional theory calculations. We investigated the physical properties of these PHs using various experimental methods such as one-photon absorption, two-photon absorption

  9. Production of Singlet Oxygen in a Non-Self-Sustained Discharge

    International Nuclear Information System (INIS)

    Vasil'eva, A.N.; Klopovskii, K.S.; Kovalev, A.S.; Lopaev, D.V.; Mankelevich, Yu.A.; Popov, N.A.; Rakhimov, A.T.; Rakhimova, T.V.

    2005-01-01

    The production of O 2 (a 1 Δ g ) singlet oxygen in non-self-sustained discharges in pure oxygen and mixtures of oxygen with noble gases (Ar or He) was studied experimentally. It is shown that the energy efficiency of O 2 (a 1 Δ g ) production can be optimized with respect to the reduced electric field E/N. It is shown that the optimal E/N values correspond to electron temperatures of 1.2-1.4 eV. At these E/N values, a decrease in the oxygen percentage in the mixture leads to an increase in the excitation rate of singlet oxygen because of the increase in the specific energy deposition per O 2 molecule. The onset of discharge instabilities not only greatly reduces the energy efficiency of singlet oxygen production but also makes it impossible to achieve high energy deposition in a non-self-sustained discharge. A model of a non-self-sustained discharge in pure oxygen is developed. It is shown that good agreement between the experimental and computed results for a discharge in oxygen over a wide range of reduced electric fields can be achieved only by taking into account the ion component of the discharge current. The cross section for the electron-impact excitation of O 2 (a 1 Δ g ) and the kinetic scheme of the discharge processes with the participation of singlet oxygen are verified by comparing the experimental and computed data on the energy efficiency of the production of O 2 (a 1 Δ g ) and the dynamics of its concentration. It is shown that, in the dynamics of O 2 (a 1 Δ g ) molecules in the discharge afterglow, an important role is played by their deexcitation in a three-body reaction with the participation of O( 3 P) atoms. At high energy depositions in a non-self-sustained discharge, this reaction can reduce the maximal attainable concentration of singlet oxygen. The effect of a hydrogen additive to an Ar : O 2 mixture is analyzed based on the results obtained using the model developed. It is shown that, for actual electron beam current densities, a

  10. Singlet Extensions of the MSSM with ℤ4R Symmetry

    International Nuclear Information System (INIS)

    Ratz, Michael; Vaudrevange, Patrick K. S.

    2015-01-01

    We discuss singlet extensions of the MSSM with ℤ 4 R symmetry. We show that holomorphic zeros can avoid a potentially large coefficient of the term linear in the singlet. The emerging model has both an effective μ term and a supersymmetric mass term for the singlet μ N which are controlled by the gravitino mass. The μ term turns out to be suppressed against μ N by about one or two orders of magnitude. We argue that this class of models might provide us with a solution to the little hierarchy problem of the MSSM

  11. Critical metal-insulator transition and divergence in a two-particle irreducible vertex in disordered and interacting electron systems

    Czech Academy of Sciences Publication Activity Database

    Janiš, Václav; Pokorný, Vladislav

    2014-01-01

    Roč. 90, č. 4 (2014), "045143-1"-"045143-11" ISSN 1098-0121 Institutional support: RVO:68378271 Keywords : metal-insulator transition * disordered and interacting electron systems * dynamical mean-field theory * critical behavior Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 3.736, year: 2014

  12. Influence of a transition metal atom on the geometry and electronic structure of Mg and Mg-H clusters

    International Nuclear Information System (INIS)

    Siretskiy, M.Yu.; Shelyapina, M.G.; Fruchart, D.; Miraglia, S.; Skryabina, N.E.

    2009-01-01

    We report on the study of (MgH 2 ) n + M complexes (M = Ti or Ni) carried out within the framework of the cluster density functional theory (DFT) method. The influence of such transition metal atoms on the cluster geometry and electronic structure is discussed considering the stability of MgH 2 hydride.

  13. The electronic origin of shear-induced direct to indirect gap transition and anisotropy diminution in phosphorene.

    Science.gov (United States)

    Sa, Baisheng; Li, Yan-Ling; Sun, Zhimei; Qi, Jingshan; Wen, Cuilian; Wu, Bo

    2015-05-29

    Artificial monolayer black phosphorus, so-called phosphorene, has attracted global interest with its distinguished anisotropic, optoelectronic, and electronic properties. Here, we unraveled the shear-induced direct-to-indirect gap transition and anisotropy diminution in phosphorene based on first-principles calculations. Lattice dynamic analysis demonstrates that phosphorene can sustain up to 10% applied shear strain. The bandgap of phosphorene experiences a direct-to- indirect transition when 5% shear strain is applied. The electronic origin of the direct-to-indirect gap transition from 1.54 eV at ambient conditions to 1.22 eV at 10% shear strain for phosphorene is explored. In addition, the anisotropy diminution in phosphorene is discussed by calculating the maximum sound velocities, effective mass, and decomposed charge density, which signals the undesired shear-induced direct-to-indirect gap transition in applications of phosphorene for electronics and optoelectronics. On the other hand, the shear-induced electronic anisotropy properties suggest that phosphorene can be applied as the switcher in nanoelectronic applications.

  14. Overview of 3-year experience with large-scale electronic portal imaging device-based 3-dimensional transit dosimetry

    NARCIS (Netherlands)

    Mijnheer, Ben J.; González, Patrick; Olaciregui-Ruiz, Igor; Rozendaal, Roel A.; van Herk, Marcel; Mans, Anton

    2015-01-01

    To assess the usefulness of electronic portal imaging device (EPID)-based 3-dimensional (3D) transit dosimetry in a radiation therapy department by analyzing a large set of dose verification results. In our institution, routine in vivo dose verification of all treatments is performed by means of 3D

  15. Spectroscopy of electronic transitions in Polycyclic Aromatic Hydrocarbon cations and their clusters

    International Nuclear Information System (INIS)

    Friha, Hela

    2012-01-01

    This thesis is an experimental study of the electronic spectroscopy of cations of Polycyclic Aromatic Hydrocarbons (PAHs) and their aggregates in conditions close to those of the interstellar medium (ISM), i.e. cold and totally isolated in the gas phase. It is related to the astrophysical context of the interstellar medium (ISM), in particular on the question of the possible link between interstellar PAHs and Diffuse Interstellar Bands (DIBs). The purpose of this thesis is to provide laboratory spectra which can be directly compared to the spectra of DIBs. Indeed these bands are the oldest spectroscopy riddle in astrophysics which remained unanswered for nearly 100 years and whose key is still looked for. A special attention is given to the methylated derivatives of PAHs species detected in many interstellar environments, cationic PAH dimers (the simplest PAH clusters). These clusters have been proposed as a model of the very small grains, which contribute to the formation of interstellar PAHs and whose chemical composition remains uncertain. This thesis has been mainly devoted to the determination of the electronic spectra of naphthalene cation monomer (Np + ) and its methylated derivative (2-MeN p + ), as well as the associated homogeneous dimers. The experimental method used is based on the photodissociation of van der Waals complexes PAH + m -Ar n (argon atoms spectators), prepared by UV laser photoionization in a supersonic jet. This technique combines different experimental tools, namely: molecular beam mass spectrometry and laser spectroscopy as well as physical tools such as the handling of clusters VdW PAH + m -Ar n , the detection of photo-fragments, the measurement of photodissociation efficiency. The identification of the fragments by the photodissociation of VdW clusters allowed us to determine the different possible fragmentation channels and especially to obtain the spectra the charge resonance transition and the first allowed transition to locally

  16. Hybrid spin and valley quantum computing with singlet-triplet qubits.

    Science.gov (United States)

    Rohling, Niklas; Russ, Maximilian; Burkard, Guido

    2014-10-24

    The valley degree of freedom in the electronic band structure of silicon, graphene, and other materials is often considered to be an obstacle for quantum computing (QC) based on electron spins in quantum dots. Here we show that control over the valley state opens new possibilities for quantum information processing. Combining qubits encoded in the singlet-triplet subspace of spin and valley states allows for universal QC using a universal two-qubit gate directly provided by the exchange interaction. We show how spin and valley qubits can be separated in order to allow for single-qubit rotations.

  17. Colour-singlet exchange and tests of models of diffractive DIS

    International Nuclear Information System (INIS)

    Williams, J.C.

    2000-03-01

    Diffractive deep-inelastic scattering events observed at the HERA electron-proton collider are interpreted as an interaction involving a virtual photon scattering off a colour-singlet state within the proton. Models which attempt to describe the colour-singlet exchanged in diffractive interactions range from the purely phenomenological Donnachie-Landshoff form factor approach to the QCD-motivated gluon-exchange models and the scalar-pomeron model. It is important to find ways to test these models. In this thesis colour-singlet exchange models of diffractive DIS are compared with cross section and structure function data from the H1 detector. H1 select diffractive data by requiring there to be a large angle between the forward proton direction and any other significant detector activity. This pseudo-rapidity gap cut extracts colour-singlet exchange events from the standard DIS data sample. For a wide range of the parameter space covered by the HERA experiments, however, the pseudo-rapidity gap cuts restrict the final-state phase space available for diffractive scattering. One consequence is that pseudo-rapidity gap cuts can be used to select diffractive events in which the colour-singlet only couples to off-shell partons. To leading order in the strong coupling constant, the diffractive final state consists of a quark-antiquark pair. Higher-order events include diffractive production of quark-antiquark-gluon states. In the region where pseudo-rapidity gap cuts restrict the accessible phase space, the cuts reject low transverse momentum quark-antiquark diffractive events. Pseudo-rapidity gap data selection cuts also allow selection of an enhanced 3-jet data sample. The structure function and transverse momentum distribution data can be described by either a two-gluon model or by the Donnachie-Landshoff model, both models requiring a significant contribution from quark-antiquark-gluon diffractive final states to fit the full kinematic range of the diffractive data

  18. Photochemical Dynamics of Intramolecular Singlet Fission

    Science.gov (United States)

    Lin, Zhou; Iwasaki, Hikari; Van Voorhis, Troy

    2017-06-01

    Singlet fission (SF) converts a singlet exciton (S_1) into a pair of triplet ones (T_1) via a ``multi-exciton'' (ME) intermediate: S_1 \\longleftrightarrow ^1ME \\longleftrightarrow ^1(T_1T_1) \\longrightarrow 2T_1. In exothermic cases, e.g., crystalline pentacene or its derivatives, the quantum yield of SF can reach 200%. With SF doubling the electric current generated by an incident high-energy photon, the solar conversion efficiency in pentacene-based organic photovoltaics (OPVs) can exceed the Shockley-Queisser limit of 33.7%. The ME state is popularly considered to be a dimeric state with significant charge transfer (CT) character that is strongly coupled to both S_1 and ^1(T_1T_1), while this local model lacks strong support from full quantum dynamics studies. Intramolecular SF (ISF) occurring to covalently-bound dimers in the solution phase is an excellent model for a straightforward dynamics simulation of local excitons. In the present study, we investigate the ISF mechanisms for three covalently-bound dimers of pentacene derivatives, including ortho-, meta-, and para-bis(6,13-bis(triisopropylsilylethynyl)pentacene)benzene, in non-protic solvents. Specifically, we propagate the real-time, non-adiabatic quantum mechanical/molecular mechanical (QM/MM) dynamics on the potential energy surfaces associated with the states of S_1, ^1(T_1T_1) and CT. We explore how the energies of these ISF-relevant states and the non-adiabatic couplings between each other fluctuate with time and the instantaneous molecular configuration (e.g., intermonomer distance and orientation). We also quantitatively compare Condon and non-Condon ISF dynamics with solution-phase spectroscopic data. Our results allow us to understand the roles of CT energy levels in the ISF mechanism and propose a design strategy to maximize ISF efficiency. M. B. Smith and J. Michl, Chem. Rev. 110, 6891 (2010). W. Shockley and H. J. Queisser, J. Appl. Phys. 32, 510 (1961). T. C. Berkelbach, M. S. Hybertsen

  19. Standard model extended by a heavy singlet: Linear vs. nonlinear EFT

    Energy Technology Data Exchange (ETDEWEB)

    Buchalla, G., E-mail: gerhard.buchalla@lmu.de; Catà, O.; Celis, A.; Krause, C.

    2017-04-15

    We consider the Standard Model extended by a heavy scalar singlet in different regions of parameter space and construct the appropriate low-energy effective field theories up to first nontrivial order. This top-down exercise in effective field theory is meant primarily to illustrate with a simple example the systematics of the linear and nonlinear electroweak effective Lagrangians and to clarify the relation between them. We discuss power-counting aspects and the transition between both effective theories on the basis of the model, confirming in all cases the rules and procedures derived in previous works from a bottom-up approach.

  20. Transition from the adiabatic to the sudden limit in core-electron photoemission

    Science.gov (United States)

    Hedin, Lars; Michiels, John; Inglesfield, John

    1998-12-01

    Experimental results for core-electron photoemission Jk(ω) are often compared with the one-electron spectral function Ac(ɛk-ω), where ω is the photon energy, ɛk is the photoelectron energy, and the optical transition matrix elements are taken as constant. Since Jk(ω) is nonzero only for ɛk>0, we must actually compare it with Ac(ɛk-ω)θ(ɛk). For metals Ac(ω) is known to have a quasiparticle (QP) peak with an asymmetric power-law [theories of Mahan, Nozières, de Dominicis, Langreth, and others (MND)] singularity due to low-energy particle-hole excitations. The QP peak starts at the core-electron energy ɛc, and is followed by an extended satellite (shakeup) structure at smaller ω. For photon energies ω just above threshold, ωth=-ɛc, Ac(ɛk-ω)θ(ɛk) as a function of ɛk (ω constant) is cut just behind the quasiparticle peak, and neither the tail of the MND line nor the plasmon satellites are present. The sudden (high-energy) limit is given by a convolution of Ac(ω) and a loss function, i.e., by the Berglund-Spicer two-step expression. Thus Ac(ω) alone does not give the correct photoelectron spectrum, neither at low nor at high energies. We present an extension of the quantum-mechanical (QM) models developed earlier by Inglesfield, and by Bardyszewski and Hedin to calculate Jk(ω). It includes recoil and damping, as well as shakeup effects and extrinsic losses, is exact in the high-energy limit, and allows calculations of Jk(ω) including the MND line and multiple plasmon losses. The model, which involves electrons coupled to quasibosons, is motivated by detailed arguments. As an illustration we have made quantitative calculations for a semi-infinite jellium with the density of aluminum metal and an embedded atom. The coupling functions (fluctuation potentials) between the electron and the quasibosons are related to the random-phase-approximation dielectric function, and different levels of approximations are evaluated numerically. The differences

  1. Changes in core electron temperature fluctuations across the ohmic energy confinement transition in Alcator C-Mod plasmas

    International Nuclear Information System (INIS)

    Sung, C.; White, A.E.; Howard, N.T.; Oi, C.Y.; Rice, J.E.; Gao, C.; Ennever, P.; Porkolab, M.; Parra, F.; Ernst, D.; Walk, J.; Hughes, J.W.; Irby, J.; Kasten, C.; Hubbard, A.E.; Greenwald, M.J.; Mikkelsen, D.

    2013-01-01

    The first measurements of long wavelength (k y ρ s < 0.3) electron temperature fluctuations in Alcator C-Mod made with a new correlation electron cyclotron emission diagnostic support a long-standing hypothesis regarding the confinement transition from linear ohmic confinement (LOC) to saturated ohmic confinement (SOC). Electron temperature fluctuations decrease significantly (∼40%) crossing from LOC to SOC, consistent with a change from trapped electron mode (TEM) turbulence domination to ion temperature gradient (ITG) turbulence as the density is increased. Linear stability analysis performed with the GYRO code (Candy and Waltz 2003 J. Comput. Phys. 186 545) shows that TEMs are dominant for long wavelength turbulence in the LOC regime and ITG modes are dominant in the SOC regime at the radial location (ρ ∼ 0.8) where the changes in electron temperature fluctuations are measured. In contrast, deeper in the core (ρ < 0.8), linear stability analysis indicates that ITG modes remain dominant across the LOC/SOC transition. This radial variation suggests that the robust global changes in confinement of energy and momentum occurring across the LOC/SOC transition are correlated to local changes in the dominant turbulent mode near the edge. (paper)

  2. Optical properties and electronic transitions of DNA oligonucleotides as a function of composition and stacking sequence.

    Science.gov (United States)

    Schimelman, Jacob B; Dryden, Daniel M; Poudel, Lokendra; Krawiec, Katherine E; Ma, Yingfang; Podgornik, Rudolf; Parsegian, V Adrian; Denoyer, Linda K; Ching, Wai-Yim; Steinmetz, Nicole F; French, Roger H

    2015-02-14

    The role of base pair composition and stacking sequence in the optical properties and electronic transitions of DNA is of fundamental interest. We present and compare the optical properties of DNA oligonucleotides (AT)10, (AT)5(GC)5, and (AT-GC)5 using both ab initio methods and UV-vis molar absorbance measurements. Our data indicate a strong dependence of both the position and intensity of UV absorbance features on oligonucleotide composition and stacking sequence. The partial densities of states for each oligonucleotide indicate that the valence band edge arises from a feature associated with the PO4(3-) complex anion, and the conduction band edge arises from anti-bonding states in DNA base pairs. The results show a strong correspondence between the ab initio and experimentally determined optical properties. These results highlight the benefit of full spectral analysis of DNA, as opposed to reductive methods that consider only the 260 nm absorbance (A260) or simple purity ratios, such as A260/A230 or A260/A280, and suggest that the slope of the absorption edge onset may provide a useful metric for the degree of base pair stacking in DNA. These insights may prove useful for applications in biology, bioelectronics, and mesoscale self-assembly.

  3. Spin-dependent electronic transport properties of transition metal atoms doped α-armchair graphyne nanoribbons

    Science.gov (United States)

    Fotoohi, Somayeh; Haji-Nasiri, Saeed

    2018-04-01

    Spin-dependent electronic transport properties of single 3d transition metal (TM) atoms doped α-armchair graphyne nanoribbons (α-AGyNR) are investigated by non-equilibrium Green's function (NEGF) method combined with density functional theory (DFT). It is found that all of the impurity atoms considered in this study (Fe, Co, Ni) prefer to occupy the sp-hybridized C atom site in α-AGyNR, and the obtained structures remain planar. The results show that highly localized impurity states are appeared around the Fermi level which correspond to the 3d orbitals of TM atoms, as can be derived from the projected density of states (PDOS). Moreover, Fe, Co, and Ni doped α-AGyNRs exhibit magnetic properties due to the strong spin splitting property of the energy levels. Also for each case, the calculated current-voltage characteristic per super-cell shows that the spin degeneracy in the system is obviously broken and the current becomes strongly spin dependent. Furthermore, a high spin-filtering effect around 90% is found under the certain bias voltages in Ni doped α-AGyNR. Additionally, the structure with Ni impurity reveals transfer characteristic that is suitable for designing a spin current switch. Our findings provide a high possibility to design the next generation spin nanodevices with novel functionalities.

  4. Electronic Correlations, Jahn-Teller Distortions and Mott Transition to Superconductivity in Alkali-C60 Compounds

    Directory of Open Access Journals (Sweden)

    Alloul H.

    2012-03-01

    Full Text Available The discovery in 1991 of high temperature superconductivity (SC in A3C60 compounds, where A is an alkali ion, has been rapidly ascribed to a BCS mechanism, in which the pairing is mediated by on ball optical phonon modes. While this has lead to consider that electronic correlations were not important in these compounds, further studies of various AnC60 with n=1, 2, 4 allowed to evidence that their electronic properties cannot be explained by a simple progressive band filling of the C60 six-fold degenerate t1u molecular level. This could only be ascribed to the simultaneous influence of electron correlations and Jahn-Teller Distortions (JTD of the C60 ball, which energetically favour evenly charged C60 molecules. This is underlined by the recent discovery of two expanded fulleride Cs3C60 isomeric phases which are Mott insulators at ambient pressure. Both phases undergo a pressure induced first order Mott transition to SC with a (p, T phase diagram displaying a dome shaped SC, a common situation encountered nowadays in correlated electron systems. NMR experiments allowed us to study the magnetic properties of the Mott phases and to evidence clear deviations from BCS expectations near the Mott transition. So, although SC involves an electron-phonon mechanism, the incidence of electron correlations has an importance on the electronic properties, as had been anticipated from DMFT calculations.

  5. Observation of coherent Smith-Purcell and transition radiation driven by single bunch and micro-bunched electron beams

    Science.gov (United States)

    Liang, Yifan; Du, Yingchao; Su, Xiaolu; Wang, Dan; Yan, Lixin; Tian, Qili; Zhou, Zheng; Wang, Dong; Huang, Wenhui; Gai, Wei; Tang, Chuanxiang; Konoplev, I. V.; Zhang, H.; Doucas, G.

    2018-01-01

    Generation of coherent Smith-Purcell (cSPr) and transition/diffraction radiation using a single bunch or a pre-modulated relativistic electron beam is one of the growing research areas aiming at the development of radiation sources and beam diagnostics for accelerators. We report the results of comparative experimental studies of terahertz radiation generation by an electron bunch and micro-bunched electron beams and the spectral properties of the coherent transition and SP radiation. The properties of cSPr spectra are investigated and discussed, and excitations of the fundamental and second harmonics of cSPr and their dependence on the beam-grating separation are shown. The experimental and theoretical results are compared, and good agreement is demonstrated.

  6. Hyperpolarized singlet NMR on a small animal imaging system

    DEFF Research Database (Denmark)

    Laustsen, Christoffer; Pileio, Giuseppe; Tayler, Michael C. D.

    2012-01-01

    Nuclear spin hyperpolarization makes a significant advance toward overcoming the sensitivity limitations of in vivo magnetic resonance imaging, particularly in the case of low-gamma nuclei. The sensitivity may be improved further by storing the hyperpolarization in slowly relaxing singlet...... populations of spin- 1/2 pairs. Here, we report hyperpolarized 13C spin order transferred into and retrieved from singlet spin order using a small animal magnetic resonance imaging scanner. For spins in sites with very similar chemical shifts, singlet spin order is sustained in high magnetic field without...... requiring strong radiofrequency irradiation. The demonstration of robust singlet-to-magnetization conversion, and vice versa, on a small animal scanner, is promising for future in vivo and clinical deployments....

  7. Singlet oxygen-mediated damage to proteins and its consequences

    DEFF Research Database (Denmark)

    Davies, Michael Jonathan

    2003-01-01

    by the transfer of energy to ground state (triplet) molecular oxygen by either protein-bound, or other, chromophores. Singlet oxygen can also be generated by a range of other enzymatic and non-enzymatic reactions including processes mediated by heme proteins, lipoxygenases, and activated leukocytes, as well...... the absorption of UV radiation by the protein, or bound chromophore groups, thereby generating excited states (singlet or triplets) or radicals via photo-ionisation. The second major process involves indirect oxidation of the protein via the formation and subsequent reactions of singlet oxygen generated...... as radical termination reactions. This paper reviews the data available on singlet oxygen-mediated protein oxidation and concentrates primarily on the mechanisms by which this excited state species brings about changes to both the side-chains and backbone of amino acids, peptides, and proteins. Recent work...

  8. Two strongly correlated electron systems: the Kondo mode in the strong coupling limit and a 2-D model of electrons close to an electronic topological transition

    International Nuclear Information System (INIS)

    Bouis, F.

    1999-01-01

    Two strongly correlated electron systems are considered in this work, Kondo insulators and high Tc cuprates. Experiments and theory suggest on one hand that the Kondo screening occurs on a rather short length scale and on the other hand that the Kondo coupling is renormalized to infinity in the low energy limit. The strong coupling limit is then the logical approach although the real coupling is moderate. A systematic development is performed around this limit in the first part. The band structure of these materials is reproduced within this scheme. Magnetic fluctuations are also studied. The antiferromagnetic transition is examined in the case where fermionic excitations are shifted to high energy. In the second part, the Popov and Fedotov representation of spins is used to formulate the Kondo and the antiferromagnetic Heisenberg model in terms of a non-polynomial action of boson fields. In the third part the properties of high Tc cuprates are explained by a change of topology of the Fermi surface. This phenomenon would happen near the point of optimal doping and zero temperature. It results in the appearance of a density wave phase in the under-doped regime. The possibility that this phase has a non-conventional symmetry is considered. The phase diagram that described the interaction and coexistence of density wave and superconductivity is established in the mean-field approximation. The similarities with the experimental observations are numerous in particular those concerning the pseudo-gap and the behavior of the resistivity near optimal doping. (author)

  9. Density-functional theory for f-electron systems. The α-γ phase transition in cerium

    International Nuclear Information System (INIS)

    Casadei, Marco

    2013-01-01

    Rare earths are technologically important and scientifically highly interesting elements. The description of the volume collapse exhibited by some rare earth metals poses a great challenge to density-functional theory (DFT) since local/semi-local functionals (LDA/GGA) only partially capture the associated phase transitions. In this work this problem is approached by treating all electrons at the same quantum mechanical level, using both hybrid functionals (e.g. PBE0 and HSE06) and exact-exchange plus correlation in the random-phase approximation (EX+cRPA). The performance of recently developed beyond RPA schemes is also assessed. The isostructural α-γ phase transition in cerium is the most studied. The exact exchange contribution in PBE0 and HSE06 is crucial to produce two distinct solutions that can be associated with the α and γ phases. The two solutions emerge in bulk as well as in cluster calculations. Most notable is their presence in the cerium dimer. However, quantitative agreement with the extrapolated phase diagram requires EX+cRPA. So far the EX+cRPA correction can only be applied to cerium clusters and not to the bulk. A cluster of 19 atoms cut from the fcc crystal structure (the same that characterizes the α and γ phases) was therefore determined as representative. (EX+cRPA) rate at PBE0 for Ce 19 provides good agreement with the extrapolated transition pressure to zero temperature. We predict that a pressure induced phase transition should exist at or close to zero. A finite temperature phase diagram can be drawn in reasonable agreement with experiment by adding entropic effects. The cerium neighbors are also studied: lanthanum, which has no f electrons, praseodymium, with three f electrons and a volume collapse, and neodymium, with four f electrons and no volume collapse. Multiple solutions are also present for these f electron elements, confirming the importance of exact-exchange for f electron systems.

  10. Superconductivity switch from spin-singlet to -triplet pairing in a topological superconducting junction

    Science.gov (United States)

    Tao, Ze; Chen, F. J.; Zhou, L. Y.; Li, Bin; Tao, Y. C.; Wang, J.

    2018-06-01

    The interedge coupling is the cardinal characteristic of the narrow quantum spin Hall (QSH) insulator, and thus could bring about exotic transport phenomena. Herein, we present a theoretical investigation of the spin-resolved Andreev reflection (AR) in a QSH insulator strip touching on two neighbouring ferromagnetic insulators and one s-wave superconductor. It is demonstrated that, due to the interplay of the interedge coupling and ferromagnetic configuration, there could be not only usual local ARs leading to the spin-singlet pairing with the incident electron and Andreev-reflected hole from different spin subbands, but also novel local ARs giving rise to the spin-triplet pairing from the same spin subband. However, only the latter exists in the absence of the interedge coupling, and therefore the two pairings in turn testify the helical spin texture of the edge states. By proper tuning of the band structures of the ferromagnetic layers, under the resonance bias voltage, the usual and novel local ARs of can be all exhibited, resulting in fully spin-polarized pure spin-singlet superconductivity and pure spin-triplet superconductivity, respectively, which suggests a superconductivity switch from spin-singlet to -triplet pairing by electrical control. The results can be experimentally confirmed by the tunneling conductance and the noise power.

  11. Pentacene Dimers as a Critical Tool for the Investigation of Intramolecular Singlet Fission.

    Science.gov (United States)

    Hetzer, Constantin; Guldi, Dirk M; Tykwinski, Rik R

    2018-01-11

    Singlet fission (SF) involves the spontaneous splitting of a photoexcited singlet state into a pair of triplets, and it holds great promise toward the realization of more efficient solar cells. Although the process of SF has been known since the 1960s, debate regarding the underlying mechanism continues to this day, especially for molecular materials. A number of different chromophores have been synthesized and studied in order to better understand the process of SF. These previous reports have established that pentacene and its derivatives are especially well-suited for the study of SF, since the energetic requirement E(S 1 )≥2E(T 1 ) is fulfilled rendering the process exothermic and unidirectional. Dimeric pentacene derivatives, in which individual pentacene chromophores are tethered by a "spacer", have emerged as the system of choice toward exploring the mechanism of intramolecular singlet fission (iSF). The dimeric structure, and in particular the spacer, allows for controlling and tuning the distance, geometric relationship, and electronic coupling between the two pentacene moieties. This Minireview describes recent advances using pentacene dimers for the investigation of iSF. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  12. Studies of transfer reactions of photosensitized electrons involving complexes of transition metals in view of solar energy storage

    International Nuclear Information System (INIS)

    Takakubo, Masaaki

    1984-01-01

    This research thesis addresses electron transfer reactions occurring during photosynthesis, for example, photosensitized reaction in which chlorophyll is the sensitizer. More specifically, the author studied experimentally electron photo-transfers with type D sensitizers (riboflavin, phenoxazine and porphyrin), and various complexes of transition metals. After a presentation of these experiments, the author describes the photosensitisation process (photo-physics of riboflavin, oxygen deactivation, sensitized photo-oxidation and photo-reduction). The theoretical aspect of electron transfer is then addressed: generalities, deactivation of the riboflavin triplet, initial efficiency of electron transfer. Experimental results on three basic processes (non-radiative deactivation, energy transfer, electron transfer) are interpreted in a unified way by using the non-radiative transfer theory. Some applications are described: photo-electrochemical batteries, photo-oxidation and photo-reduction of the cobalt ion

  13. 2HDM portal for Singlet-Doublet Dark Matter

    OpenAIRE

    Arcadi, Giorgio

    2018-01-01

    We present an extensive analysis of a model in which the (Majorana) Dark Matter candidate is a mixture between a SU(2) singlet and two SU(2) doublets. This kind of setup takes the name of singlet-doublet model. We will investigate in detail an extension of this model in which the Dark Matter sector interactions with a 2-doublet Higgs sector enforcing the complementarity between Dark Matter phenomenology and searches of extra Higgs bosons.

  14. Singlet-oxygen therapy. Scientific and methodological materials

    OpenAIRE

    Chukhraiev, N.; Chukhraieva, E.; Gun'ko, M.; Kurik, L.; Lomeiko, S.; Marushko, Y.; Samosyuk, N.; Tkalina, A.; Vladimirov, A.; Unichenko, A.; Zavorotnaya, R.; Zukow, W.

    2018-01-01

    Radomska Szkoła Wyższa w Radomiu MEDICAL INNOVATIVE TECHNOLOGIES SINGLET-OXYGEN THERAPY Scientific and methodological materials 2018 This edition had extended and translated from ukrainian Edited by Chukhraiev N., Vladimirov A., Zukow W. Radom, Kyiv Radomska Szkoła Wyższa w Radomiu MEDICAL INNOVATIVE TECHNOLOGIES SINGLET-OXYGEN THERAPY Scientific and methodological materials 2018 This edition had extended and translated from ukrainian Edited by ...

  15. Combined effect of dopant and electron beam-irradiation on phase transition in lithium potassium sulphate[Lithium potassium sulphate; Phase transition; Impurity effect; Thermal properties

    Energy Technology Data Exchange (ETDEWEB)

    Kassem, M.E.; Gaafar, M.; Abdel Gawad, M.M.H.; El-Muraikhi, M.; Ragab, I.M

    2004-02-01

    Thermodynamic studies of polycrystalline ruthenium (Ru) doped LiKSO{sub 4} have been made for different concentrations of Ru in the range 0%, 0.1%, 0.2%, 0.5%, 1%, 2%, 3% by weight. The thermal behaviour has been investigated using a differential scanning calorimeter in the vicinity of high temperature phases. From this, the effect of electron beam-irradiation on the thermal properties of these polycrystalline samples has been studied. The results showed a change in the transition temperature T{sub c}, as well as the value of specific heat C{sub P{sub max}} at the transition temperature due to the change in Ru content and irradiation energies. The change of enthalpy and entropy of the polycrystalline have been estimated numerically.

  16. Liquid-solid phase transition of Ge-Sb-Te alloy observed by in-situ transmission electron microscopy

    International Nuclear Information System (INIS)

    Berlin, Katja; Trampert, Achim

    2017-01-01

    Melting and crystallization dynamics of the multi-component Ge-Sb-Te alloy have been investigated by in-situ transmission electron microscopy (TEM). Starting point of the phase transition study is an ordered hexagonal Ge 1 Sb 2 Te 4 thin film on Si(111) where the crystal structure and the chemical composition are verified by scanning TEM and electron energy-loss spectroscopy, respectively. The in-situ observation of the liquid phase at 600°C including the liquid-solid and liquid-vacuum interfaces and their movements was made possible due to an encapsulation of the TEM sample. The solid-liquid interface during melting displays a broad and diffuse transition zone characterized by a vacancy induced disordered state. Although the velocities of interface movements are measured to be in the nanometer per second scale, both, for crystallization and solidification, the underlying dynamic processes are considerably different. Melting reveals linear dependence on time, whereas crystallization exhibits a non-linear time-dependency featuring a superimposed start-stop motion. Our results may provide valuable insight into the atomic mechanisms at interfaces during the liquid-solid phase transition of Ge-Sb-Te alloys. - Highlights: • In-situ TEM observation of liquid Ge-Sb-Te phase transition due to encapsulation. • During melting: Observation of non-ordered interface transition due to premelting. • During solidification: Observation of non-linear time-dependent crystallization.

  17. Liquid-solid phase transition of Ge-Sb-Te alloy observed by in-situ transmission electron microscopy

    Energy Technology Data Exchange (ETDEWEB)

    Berlin, Katja, E-mail: katja.berlin@pdi-berlin.de; Trampert, Achim

    2017-07-15

    Melting and crystallization dynamics of the multi-component Ge-Sb-Te alloy have been investigated by in-situ transmission electron microscopy (TEM). Starting point of the phase transition study is an ordered hexagonal Ge{sub 1}Sb{sub 2}Te{sub 4} thin film on Si(111) where the crystal structure and the chemical composition are verified by scanning TEM and electron energy-loss spectroscopy, respectively. The in-situ observation of the liquid phase at 600°C including the liquid-solid and liquid-vacuum interfaces and their movements was made possible due to an encapsulation of the TEM sample. The solid-liquid interface during melting displays a broad and diffuse transition zone characterized by a vacancy induced disordered state. Although the velocities of interface movements are measured to be in the nanometer per second scale, both, for crystallization and solidification, the underlying dynamic processes are considerably different. Melting reveals linear dependence on time, whereas crystallization exhibits a non-linear time-dependency featuring a superimposed start-stop motion. Our results may provide valuable insight into the atomic mechanisms at interfaces during the liquid-solid phase transition of Ge-Sb-Te alloys. - Highlights: • In-situ TEM observation of liquid Ge-Sb-Te phase transition due to encapsulation. • During melting: Observation of non-ordered interface transition due to premelting. • During solidification: Observation of non-linear time-dependent crystallization.

  18. Singlet oxygen: photosensitized generation, detection and reaction with organic molecules

    Energy Technology Data Exchange (ETDEWEB)

    Barik, Atanu; Indira Priyadarsini, K; Mohan, Hari; Bajaj, P N; Sapre, A V; Mittal, J P; Mukherjee, T [Radiation and Photochemistry Div., Bhabha Atomic Research Centre, Mumbai (India)

    2006-10-15

    Singlet molecular oxygen ({sup 1}O{sub 2}) is an excited state of molecular oxygen, having antiparallel spin in the same {pi} antibonding orbital. The study of singlet oxygen production and reactivity has emerged as a rich and diverse area, with implication in diverse fields, such as synthetic chemistry, polymer chemistry, photodynamic therapy, etc. There are several known methods to produce singlet oxygen, and also various techniques employed to detect it. Out of these, photosensitization method is the most popular one. In this article, photosensitized production of singlet oxygen from triplet oxygen and photosensitizers in presence of light, and its detection by the infrared luminescence at 1270 nm have been presented. Further, some results using different types of photosensitizers, effect of solvent on singlet oxygen quantum yields and lifetime have been discussed. The quenching rate constants of singlet oxygen have been determined with different types of organic molecules such as derivatives of thiourea and its analogues, hydroxy indoles and antioxidants and the results have been presented. (author)

  19. Singlet oxygen: photosensitized generation, detection and reaction with organic molecules

    International Nuclear Information System (INIS)

    Barik, Atanu; Indira Priyadarsini, K.; Hari Mohan; Bajaj, P.N.; Sapre, A.V.; Mittal, J.P.; Mukherjee, T.

    2006-10-01

    Singlet molecular oxygen ( 1 O 2 ) is an excited state of molecular oxygen, having antiparallel spin in the same π antibonding orbital. The study of singlet oxygen production and reactivity has emerged as a rich and diverse area, with implication in diverse fields, such as synthetic chemistry, polymer chemistry, photodynamic therapy, etc. There are several known methods to produce singlet oxygen, and also various techniques employed to detect it. Out of these, photosensitization method is the most popular one. In this article, photosensitized production of singlet oxygen from triplet oxygen and photosensitizers in presence of light, and its detection by the infrared luminescence at 1270 nm have been presented. Further, some results using different types of photosensitizers, effect of solvent on singlet oxygen quantum yields and lifetime have been discussed. The quenching rate constants of singlet oxygen have been determined with different types of organic molecules such as derivatives of thiourea and its analogues, hydroxy indoles and antioxidants and the results have been presented. (author)

  20. Lattice dynamics and electron/phonon interactions in epitaxial transition-metal nitrides

    Science.gov (United States)

    Mei, Antonio Rodolph Bighetti

    Transition metal (TM) nitrides, due to their unique combination of remarkable physical properties and simple NaCl structure, are presently utilized in a broad range of applications and as model systems in the investigation of complex phenomena. Group-IVB nitrides TiN, ZrN, and HfN have transport properties which include superconductivity and high electrical conductivity; consequentially, they have become technologically important as electrodes and contacts in the semiconducting and superconducting industries. The Group-VB nitride VN, which exhibits enhanced ductility, is a fundamental component in superhard and tough nanostructured hard coatings. In this thesis, I investigate the lattice dynamics responsible for controlling superconductivity and electrical conductivities in Group-IVB nitrides and elasticity and structural stability of the NaCl-structure Group-VB nitride VN. Our group has already synthesized high-quality epitaxial TiN, HfN, and CeN layers on MgO(001) substrates. By irradiating the growth surface with high ion fluxes at energies below the bulk lattice-atom displacement threshold, dense epitaxial single crystal TM nitride films with extremely smooth surfaces have been grown using ultra-high vacuum magnetically-unbalanced magnetron sputter deposition. Using this approach, I completed the Group-IVB nitride series by growing epitaxial ZrN/MgO(001) films and then grew Group-VB nitride VN films epitaxially on MgO(001), MgO(011), and MgO(111). The combination of high-resolution x-ray diffraction (XRD) reciprocal lattice maps (RLMs), high-resolution cross-sectional transmission electron microscopy (HR-XTEM), and selected-area electron diffraction (SAED) show that single-crystal stoichiometric ZrN films grown at 450 °C are epitaxially oriented cube-on-cube with respect to their MgO(001) substrates, (001) ZrN||(001)MgO and [100]ZrN||[100]MgO. The layers are essentially fully relaxed with a lattice parameter of 0.4575 nm. X-ray reflectivity results reveal that

  1. Observation of coherently enhanced tunable narrow-band terahertz transition radiation from a relativistic sub-picosecond electron bunch train

    International Nuclear Information System (INIS)

    Piot, P.; Maxwell, T. J.; Sun, Y.-E; Ruan, J.; Lumpkin, A. H.; Thurman-Keup, R.; Rihaoui, M. M.

    2011-01-01

    We experimentally demonstrate the production of narrow-band (δf/f≅20% at f≅0.5THz) transition radiation with tunable frequency over [0.37, 0.86] THz. The radiation is produced as a train of sub-picosecond relativistic electron bunches transits at the vacuum-aluminum interface of an aluminum converter screen. The bunch train is generated via a transverse-to-longitudinal phase space exchange technique. We also show a possible application of modulated beams to extend the dynamical range of a popular bunch length diagnostic technique based on the spectral analysis of coherent radiation.

  2. A strong electroweak phase transition from the inflaton field

    Energy Technology Data Exchange (ETDEWEB)

    Tenkanen, Tommi; Tuominen, Kimmo [Department of Physics, University of Helsinki, P.O. Box 64, FI-00014, Helsinki (Finland); Helsinki Institute of Physics, P.O. Box 64, FI-00014, Helsinki (Finland); Vaskonen, Ville [Helsinki Institute of Physics, P.O. Box 64, FI-00014, Helsinki (Finland); Department of Physics, University of Jyvaskyla, P.O.Box 35 (YFL), FI-40014 University of Jyvaskyla (Finland)

    2016-09-22

    We study a singlet scalar extension of the Standard Model. The singlet scalar is coupled non-minimally to gravity and assumed to drive inflation, and also couple sufficiently strongly with the SM Higgs field in order to provide for a strong first order electroweak phase transition. Requiring the model to describe inflation successfully, be compatible with the LHC data, and yield a strong first order electroweak phase transition, we identify the regions of the parameter space where the model is viable. We also include a singlet fermion with scalar coupling to the singlet scalar to probe the sensitivity of the constraints on additional degrees of freedom and their couplings in the singlet sector. We also comment on the general feasibility of these fields to act as dark matter.

  3. Effect of the coupling between electronic structure and crystalline structure on some properties of transition metals

    International Nuclear Information System (INIS)

    Nastar, M.

    1994-01-01

    The elastic constants, energetic stabilities and vacancy formation energies in transition metals are calculated within a Tight Binding model. In order to outline the effect of the electronic structure, these properties are represented as functions of band filling. The variation of the shear elastic constants of hexagonal close packed (HCP), body centered cubic (BCC) and face centered cubic (FCC) structures, is in contrast with the roughly parabolic behavior of bulk modulus. The general trends are in very good agreement with available experimental and 'ab initio' data. The vacancy formation energy in the BCC structure shows strong deviations from bell shape behavior with a maximum corresponding approximately to the band filling of group 6. This band filling effect contributes to the noticeable decrease of the self diffusion rate between group 4 and group 6. We demonstrate that the abrupt increase of the C' elastic constant, the NT 1 (0.-1.1) phonon frequency, the energy differences between BCC and HCP and between FCC and HCP as well as the vacancy formation energy, that occurs when going from Zr to Mo, is related to the presence of a pseudo-gap in the density of states of the BCC structure. Using the recursion method, we show that the general trends of these properties are correctly reproduced when considering only a few moments of the density of states (about 6). On the other hand, details such as the elastic constant singularities, are displayed only with an exact calculation of the density of states. (Author). 173 refs., 84 figs., 5 tabs

  4. Ownership of consumer electronics is associated with measures of adiposity during health transition in Vanuatu.

    Science.gov (United States)

    Sun, Cheng; Pomer, Alysa; Dancause, Kelsey N; Chan, Chim W; Olszowy, Kathryn M; Silverman, Harold; Lee, Gwang; Tarivonda, Len; Taleo, George; Regenvanu, Ralph; Kaneko, Akira; Weitz, Charles A; Garruto, Ralph M; Lum, J Koji

    2017-03-01

    The Republic of Vanuatu, like many developing nations, is undergoing a rapid health transition. Our previous study identified several behavioral risk factors for the rising prevalence of obesity. Unexpectedly, daily time spent using television and radio was revealed as a protective factor for obesity in 2007. In this study, we sought to explore associations between ownership of consumer electronics (CE) and measures of adiposity in Vanuatu in 2011. We surveyed 873 adults from five islands varying in level of economic development. Height, weight, and waist circumferences; triceps, subscapular, and suprailiac skinfolds; and percent body fat by bioelectrical impedance were measured. Ownership of eight types of CE, diet through 24-h dietary recall and leisure-time activity patterns were assessed using a questionnaire. Participants from more developed islands owned more types of CE, and revealed higher measures of adiposity on average as well as higher prevalence of obesity/central obesity. When controlling for demographic factors, and dietary and activity patterns, increased measures of adiposity and risk for obesity/central obesity were associated with ownership of cellphones, music players, televisions, video players, microwaves, and/or refrigerators. Positive correlations between CE ownership and measures of adiposity were mainly observed among men on the two most developed islands. The results of this study indicate a possible role of CE use in the rising prevalence of obesity and the shift to a sedentary lifestyle in Vanuatu and many other modernizing regions, where prevention efforts including education on healthy use of CE are imperative. © 2016 Wiley Periodicals, Inc.

  5. A Monte Carlo calculation model of electronic portal imaging device for transit dosimetry through heterogeneous media

    Energy Technology Data Exchange (ETDEWEB)

    Yoon, Jihyung; Jung, Jae Won, E-mail: jungj@ecu.edu [Department of Physics, East Carolina University, Greenville, North Carolina 27858 (United States); Kim, Jong Oh [Department of Radiation Oncology, University of Pittsburgh Cancer Institute, Pittsburgh, Pennsylvania 15232 (United States); Yeo, Inhwan [Department of Radiation Medicine, Loma Linda University Medical Center, Loma Linda, California 92354 (United States)

    2016-05-15

    Purpose: To develop and evaluate a fast Monte Carlo (MC) dose calculation model of electronic portal imaging device (EPID) based on its effective atomic number modeling in the XVMC code. Methods: A previously developed EPID model, based on the XVMC code by density scaling of EPID structures, was modified by additionally considering effective atomic number (Z{sub eff}) of each structure and adopting a phase space file from the EGSnrc code. The model was tested under various homogeneous and heterogeneous phantoms and field sizes by comparing the calculations in the model with measurements in EPID. In order to better evaluate the model, the performance of the XVMC code was separately tested by comparing calculated dose to water with ion chamber (IC) array measurement in the plane of EPID. Results: In the EPID plane, calculated dose to water by the code showed agreement with IC measurements within 1.8%. The difference was averaged across the in-field regions of the acquired profiles for all field sizes and phantoms. The maximum point difference was 2.8%, affected by proximity of the maximum points to penumbra and MC noise. The EPID model showed agreement with measured EPID images within 1.3%. The maximum point difference was 1.9%. The difference dropped from the higher value of the code by employing the calibration that is dependent on field sizes and thicknesses for the conversion of calculated images to measured images. Thanks to the Z{sub eff} correction, the EPID model showed a linear trend of the calibration factors unlike those of the density-only-scaled model. The phase space file from the EGSnrc code sharpened penumbra profiles significantly, improving agreement of calculated profiles with measured profiles. Conclusions: Demonstrating high accuracy, the EPID model with the associated calibration system may be used for in vivo dosimetry of radiation therapy. Through this study, a MC model of EPID has been developed, and their performance has been rigorously

  6. Simulation of transition radiation and electron identification ability of the ATLAS TRT

    DEFF Research Database (Denmark)

    Klinkby, Esben Bryndt

    2013-01-01

    The Transition Radiation Tracker (TRT) is the outer most tracking detector of the ATLAS experiment. In addition as functioning as atracking detector, it is capable of providing particle identification information through the emission and subsequent absorption and detection of transition radiation....... Below the effort of simulating transition radiation production and detector response is discussed, with emphasis on the data/simulation agreement and tuning. © 2012 CERN. Published by Elsevier B.V. All rights reserved....

  7. The generation of singlet oxygen (o(2)) by the nitrodiphenyl ether herbicide oxyfluorfen is independent of photosynthesis.

    Science.gov (United States)

    Haworth, P; Hess, F D

    1988-03-01

    The mechanism of action of the p-nitrodiphenyl ether herbicides has remained ambiguous because of conflicting reports in the literature. The diphenyl ether herbicide oxyfluorfen causes a light induced consumption of oxygen which resembles the electron acceptor reaction of paraquat. However, this reaction is not linked to the transport of electrons through photosystem I. This conclusion is based on the observation that the rate of oxygen consumption, in the presence of oxyfluorfen, does not demonstrate a first order rate dependence on light intensity. Using the bleaching of N,N-dimethyl p-nitrosoaniline as a specific detector of singlet oxygen, we demonstrate that oxyfluorfen is a potent generator of this toxic radical. The production of singlet oxygen occurs in the presence of inhibitors of photosynthetic electron transport (oxyfluorfen at 10(-4) molar and paraquat) and also under temperature conditions (3 degrees C) which prevent electron transport. This light induced reaction results in oxygen consumption and is the primary cause of lethality for oxyfluorfen. The production of singlet oxygen occurs rapidly and at low herbicide concentrations (10(-9) molar). The reaction occurs without photosynthetic electron transport but does require an intact thylakoid membrane.

  8. The Generation of Singlet Oxygen (1O2) by the Nitrodiphenyl Ether Herbicide Oxyfluorfen Is Independent of Photosynthesis

    Science.gov (United States)

    Haworth, Phil; Hess, F. Dan

    1988-01-01

    The mechanism of action of the p-nitrodiphenyl ether herbicides has remained ambiguous because of conflicting reports in the literature. The diphenyl ether herbicide oxyfluorfen causes a light induced consumption of oxygen which resembles the electron acceptor reaction of paraquat. However, this reaction is not linked to the transport of electrons through photosystem I. This conclusion is based on the observation that the rate of oxygen consumption, in the presence of oxyfluorfen, does not demonstrate a first order rate dependence on light intensity. Using the bleaching of N,N-dimethyl p-nitrosoaniline as a specific detector of singlet oxygen, we demonstrate that oxyfluorfen is a potent generator of this toxic radical. The production of singlet oxygen occurs in the presence of inhibitors of photosynthetic electron transport (oxyfluorfen at 10−4 molar and paraquat) and also under temperature conditions (3°C) which prevent electron transport. This light induced reaction results in oxygen consumption and is the primary cause of lethality for oxyfluorfen. The production of singlet oxygen occurs rapidly and at low herbicide concentrations (10−9 molar). The reaction occurs without photosynthetic electron transport but does require an intact thylakoid membrane. PMID:16665968

  9. A theoretical study on the mechanism of electronic to vibrational energy transfer in Hg/3P/ + CO

    Science.gov (United States)

    Kato, S.; Jaffe, R. L.; Komornicki, A.; Morokuma, K.

    1983-01-01

    The mechanism of electronic-to-vibrational (E-V) energy transfer in Hg(3P) + CO collisions has been studied theoretically. The configuration interaction (CI) method was employed to calculate potential energy surfaces of the collision system. A simplified theoretical model, based on the reaction coordinate concept and the calculated potential energy characteristics, was used to discuss the mechanism of the singlet-triplet transition and the energy disposal in the collision. The results obtained were that: (a) the quenching process processed via a collision complex mechanism; and that (b) the triplet-singlet transition occurs near the collinear geometry. A model classical trajectory calculation gives a product CO vibrational distribution in good agreement with the experimental result.

  10. Electronic band structure and charge density wave transition in quasi-2D KMo6O17 purple bronze

    Science.gov (United States)

    Valbuena, M. A.; Avila, J.; Vyalikh, D. V.; Guyot, H.; Laubschat, C.; Molodtsov, S. L.; Asensio, M. C.

    2008-03-01

    High resolution angle-resolved photoemission of quasi-2D KMo6O17 purple bronze has been performed in the range from room temperature to 130 K, slightly above the charge density wave (CDW) transition (Tc = 110 K), and down to 35 K (well below Tc). In this paper we report a detailed study of how electronic band structure is affected by this transition driven by the hidden nesting scenario. The expected spectroscopic fingerprints of the CDW phase transition have been found and discussed according to the hidden one dimension and the development of a quasi-commensurate CDW. The excellent agreement between theory and our experimental results makes of potassium purple bronze a reference system for studying this type of instabilities.

  11. Electronic band structure and charge density wave transition in quasi-2D KMo6O17 purple bronze

    International Nuclear Information System (INIS)

    Valbuena, M A; Avila, J; Asensio, M C; Vyalikh, D V; Laubschat, C; Molodtsov, S L; Guyot, H

    2008-01-01

    High resolution angle-resolved photoemission of quasi-2D KMo 6 O 17 purple bronze has been performed in the range from room temperature to 130 K, slightly above the charge density wave (CDW) transition (T c = 110 K), and down to 35 K (well below T c ). In this paper we report a detailed study of how electronic band structure is affected by this transition driven by the hidden nesting scenario. The expected spectroscopic fingerprints of the CDW phase transition have been found and discussed according to the hidden one dimension and the development of a quasi-commensurate CDW. The excellent agreement between theory and our experimental results makes of potassium purple bronze a reference system for studying this type of instabilities

  12. An effective Hamiltonian approach for Donor-Bridge-Acceptor electronic transitions: Exploring the role of bath memory

    Directory of Open Access Journals (Sweden)

    E.R. Bittner

    2016-03-01

    Full Text Available We present here a formally exact model for electronic transitions between an initial (donor and final (acceptor states linked by an intermediate (bridge state. Our model incorporates a common set of vibrational modes that are coupled to the donor, bridge, and acceptor states and serves as a dissipative bath that destroys quantum coherence between the donor and acceptor. Taking the memory time of the bath as a free parameter, we calculate transition rates for a heuristic 3-state/2 mode Hamiltonian system parameterized to represent the energetics and couplings in a typical organic photovoltaic system. Our results indicate that if the memory time of the bath is of the order of 10-100 fs, a two-state kinetic (i.e., incoherent hopping model will grossly underestimate overall transition rate.

  13. Ab initio study of vibronic transitions between x2π and 12Σ+ electronic states of HCP+ ion

    Directory of Open Access Journals (Sweden)

    Stojanović Ljiljana

    2013-01-01

    Full Text Available The ground and low-lying excited doublet electronic states of the HCP+ ion were studied by means of multireference configuration interaction method. Vibronic energy levels of the X2Π state of Σ, Π, Δ, and Φ symmetry, up to the 2500 cm-1, have been calculated variationally, employing previously developed ab initio methods which take into account vibronic and spin-orbit interactions. Obtained vibronic wave functions were used to estimate transition moments between vibronic energy levels of the X2Π and 12Σ+ electronic states. Results were compared to available experimental and theoretical data. [Projekat Ministarstva nauke Republike Srbije, br. 172040

  14. Uncorrelated electron-hole transition energy in GaN|InGaN|GaN spherical QDQW nanoparticles

    International Nuclear Information System (INIS)

    Haddou El Ghazi; Anouar Jorio and Izeddine Zorkani

    2013-01-01

    The electron (hole) energy and uncorrelated 1S e - 1S h electron-hole transition in Core(GaN)|well(In x Ga 1-x N)|shell(GaN) spherical QDQW nanoparticles is investigated as a function of the inner and the outer radii. The calculations are performed within the framework of the effective-mass approximation and the finite parabolic potential confinement barrier in which two confined parameters are taking account. The Indium composition effect is also investigated. A critical value of the outer and the inner ratio is obtained which constitutes the turning point of two indium composition behaviors. (author)

  15. Electron impact excitation of Fe-peak elements: forbidden transitions in the 3d5 manifold of Fe IV

    International Nuclear Information System (INIS)

    McLaughlin, B M; Hibbert, A; Scott, M P; Noble, C J; Burke, V M; Burke, P G

    2005-01-01

    Electron-impact excitation collision strengths of the Fe-peak element Fe IV are calculated in the close-coupling approximation using the R-matrix suite of codes PRMAT designed for parallel processors. One hundred and eight LS-coupled states arising from the 3d 5 , 3d 4 4s and 3d 4 4p configurations of Fe IV, are retained in the present calculations. Detailed multi-configuration interaction target wavefunctions are used with the aid of 3p 2 → 3d 2 electron promotions and a 4dbar correlation orbital in the present calculations. Effective collision strengths for optically forbidden transitions, which are extremely important in the analysis of lines in the Fe IV spectra, are obtained by averaging the electron collision strengths for a wide range of incident electron energies, over a Maxwellian distribution of velocities. Results are presented for electron temperatures (T e in Kelvin) in the range 3.3 ≤ Log T e ≤ 6.0 applicable to many laboratory and astrophysical plasmas for transitions within the 3d 5 manifold. The present results compared to previous investigations provide improved results for important lines in the Fe IV spectrum

  16. The 3-loop pure singlet heavy flavor contributions to the structure function F2(x,Q2 and the anomalous dimension

    Directory of Open Access Journals (Sweden)

    J. Ablinger

    2015-01-01

    Full Text Available The pure singlet asymptotic heavy flavor corrections to 3-loop order for the deep-inelastic scattering structure function F2(x,Q2 and the corresponding transition matrix element AQq(3,PS in the variable flavor number scheme are computed. In Mellin-N space these inclusive quantities depend on generalized harmonic sums. We also recalculate the complete 3-loop pure singlet anomalous dimension for the first time. Numerical results for the Wilson coefficients, the operator matrix element and the contribution to the structure function F2(x,Q2 are presented.

  17. The 3-loop pure singlet heavy flavor contributions to the structure function F{sub 2}(x,Q{sup 2}) and the anomalous dimension

    Energy Technology Data Exchange (ETDEWEB)

    Ablinger, J. [Research Institute for Symbolic Computation (RISC), Johannes Kepler University, Altenbergerstraße 69, A-4040 Linz (Austria); Behring, A.; Blümlein, J.; De Freitas, A. [Deutsches Elektronen-Synchrotron, DESY, Platanenallee 6, D-15738 Zeuthen (Germany); Manteuffel, A. von [PRISMA Cluster of Excellence, Institute of Physics, J. Gutenberg University, D-55099 Mainz (Germany); Schneider, C. [Research Institute for Symbolic Computation (RISC), Johannes Kepler University, Altenbergerstraße 69, A-4040 Linz (Austria)

    2015-01-15

    The pure singlet asymptotic heavy flavor corrections to 3-loop order for the deep-inelastic scattering structure function F{sub 2}(x,Q{sup 2}) and the corresponding transition matrix element A{sub Qq}{sup (3),PS} in the variable flavor number scheme are computed. In Mellin-N space these inclusive quantities depend on generalized harmonic sums. We also recalculate the complete 3-loop pure singlet anomalous dimension for the first time. Numerical results for the Wilson coefficients, the operator matrix element and the contribution to the structure function F{sub 2}(x,Q{sup 2}) are presented.

  18. The 3-loop pure singlet heavy flavor contributions to the structure function F2(x,Q2) and the anomalous dimension

    International Nuclear Information System (INIS)

    Ablinger, J.; Behring, A.; Blümlein, J.; De Freitas, A.; Manteuffel, A. von; Schneider, C.

    2015-01-01

    The pure singlet asymptotic heavy flavor corrections to 3-loop order for the deep-inelastic scattering structure function F 2 (x,Q 2 ) and the corresponding transition matrix element A Qq (3),PS in the variable flavor number scheme are computed. In Mellin-N space these inclusive quantities depend on generalized harmonic sums. We also recalculate the complete 3-loop pure singlet anomalous dimension for the first time. Numerical results for the Wilson coefficients, the operator matrix element and the contribution to the structure function F 2 (x,Q 2 ) are presented

  19. Identifiability analysis of rotational diffusion tensor and electronic transition moments measured in time-resolved fluorescence depolarization experiment

    International Nuclear Information System (INIS)

    Szubiakowski, Jacek P.

    2014-01-01

    The subject of this paper is studies of the deterministic identifiability of molecular parameters, such as rotational diffusion tensor components and orientation of electronic transition moments, resulting from the time-resolved fluorescence anisotropy experiment. In the most general case considered, a pair of perpendicularly polarized emissions enables the unique determination of all the rotational diffusion tensor's principal components. The influence of the tensor's symmetry and the associated degeneration of its eigenvalues on the identifiability of the electronic transitions moments is systematically investigated. The analysis reveals that independently of the rotational diffusion tensor's symmetry, the transition moments involved in photoselection and emission processes cannot be uniquely identified without a priori information about their mutual orientation or their orientation with respect to the principal axes of the tensor. Moreover, it is shown that increasing the symmetry of the rotational diffusion tensor deteriorates the degree of the transition moments identifiability. To obtain these results analytically, a novel approach to solve bilinear system of equations for Markov parameters is applied. The effect of the additional information, obtained from fluorescence measurements for different molecular mobilities, to improve the identifiability at various levels of analysis is shown. The effectiveness and reliability of the target analysis method for experimental determination of the molecular parameters is also discussed

  20. Static, dynamic and electronic properties of expanded fluid mercury in the metal-nonmetal transition range. An ab initio study

    International Nuclear Information System (INIS)

    CalderIn, L; Gonzalez, L E; Gonzalez, D J

    2011-01-01

    Fluid Hg undergoes a metal-nonmetal (M-NM) transition when expanded toward a density of around 9 g cm -3 . We have performed ab initio molecular dynamics simulations for several thermodynamic states around the M-NM transition range and the associated static, dynamic and electronic properties have been analyzed. The calculated static structure shows a good agreement with the available experimental data. It is found that the volume expansion decreases the number of nearest neighbors from 10 (near the triple point) to around 8 at the M-NM transition region. Moreover, these neighbors are arranged into two subshells and the decrease in the number of neighbors occurs in the inner subshell. The calculated dynamic structure factors agree fairly well with their experimental counterparts obtained by inelastic x-ray scattering experiments, which display inelastic side peaks. The derived dispersion relation exhibits some positive dispersion for all the states, although its value around the M-NM transition region is not as marked as suggested by the experiment. We have also calculated the electronic density of states, which shows the appearance of a gap at a density of around 8.3 g cm -3 . (paper)

  1. Cognitive workload changes for nurses transitioning from a legacy system with paper documentation to a commercial electronic health record.

    Science.gov (United States)

    Colligan, Lacey; Potts, Henry W W; Finn, Chelsea T; Sinkin, Robert A

    2015-07-01

    Healthcare institutions worldwide are moving to electronic health records (EHRs). These transitions are particularly numerous in the US where healthcare systems are purchasing and implementing commercial EHRs to fulfill federal requirements. Despite the central role of EHRs to workflow, the cognitive impact of these transitions on the workforce has not been widely studied. This study assesses the changes in cognitive workload among pediatric nurses during data entry and retrieval tasks during transition from a hybrid electronic and paper information system to a commercial EHR. Baseline demographics and computer attitude and skills scores were obtained from 74 pediatric nurses in two wards. They also completed an established and validated instrument, the NASA-TLX, that is designed to measure cognitive workload; this instrument was used to evaluate cognitive workload of data entry and retrieval. The NASA-TLX was administered at baseline (pre-implementation), 1, 5 and 10 shifts and 4 months post-implementation of the new EHR. Most nurse participants experienced significant increases of cognitive workload at 1 and 5 shifts after "go-live". These increases abated at differing rates predicted by participants' computer attitudes scores (p = 0.01). There is substantially increased cognitive workload for nurses during the early phases (1-5 shifts) of EHR transitions. Health systems should anticipate variability across workers adapting to "meaningful use" EHRs. "One-size-fits-all" training strategies may not be suitable and longer periods of technical support may be necessary for some workers. Copyright © 2015 Elsevier Ireland Ltd. All rights reserved.

  2. Accurate measurements of visible M1 transitions of titanium-like ions using an electron beam ion trap

    International Nuclear Information System (INIS)

    Crosby, D.N.; Gaarde-Widdowson, K.; Silver, J.D.; Tarbutt, M.R.

    2001-01-01

    Magnetic dipole transitions between the fine structure levels (3d 4 ) 5 D 3 - 5 D 2 of titanium-like silver and tin have been observed as emission lines from the Oxford electron beam ion trap (EBIT). The precision of the measurement system is validated by observation and comparison of well known lines in Kr II and He I with the database values, justifying uncertainties of 4-12 ppm. (orig.)

  3. Accurate measurements of visible M1 transitions of titanium-like ions using an electron beam ion trap

    Energy Technology Data Exchange (ETDEWEB)

    Crosby, D.N.; Gaarde-Widdowson, K.; Silver, J.D.; Tarbutt, M.R. [Oxford Univ. (United Kingdom). Dept. of Physics

    2001-07-01

    Magnetic dipole transitions between the fine structure levels (3d{sup 4}) {sup 5}D{sub 3}-{sup 5}D{sub 2} of titanium-like silver and tin have been observed as emission lines from the Oxford electron beam ion trap (EBIT). The precision of the measurement system is validated by observation and comparison of well known lines in Kr II and He I with the database values, justifying uncertainties of 4-12 ppm. (orig.)

  4. Search for Pauli exclusion principle violating atomic transitions and electron decay with a p-type point contact germanium detector

    Energy Technology Data Exchange (ETDEWEB)

    Abgrall, N.; Bradley, A.W.; Chan, Y.D.; Mertens, S.; Poon, A.W.P. [Nuclear Science Division, Lawrence Berkeley National Laboratory, Berkeley, CA (United States); Arnquist, I.J.; Hoppe, E.W.; Kouzes, R.T.; LaFerriere, B.D.; Orrell, J.L. [Pacific Northwest National Laboratory, Richland, WA (United States); Avignone, F.T. [Oak Ridge National Laboratory, Oak Ridge, TN (United States); University of South Carolina, Department of Physics and Astronomy, Columbia, SC (United States); Barabash, A.S.; Konovalov, S.I.; Yumatov, V. [National Research Center ' ' Kurchatov Institute' ' Institute for Theoretical and Experimental Physics, Moscow (Russian Federation); Bertrand, F.E.; Galindo-Uribarri, A.; Radford, D.C.; Varner, R.L.; White, B.R.; Yu, C.H. [Oak Ridge National Laboratory, Oak Ridge, TN (United States); Brudanin, V.; Shirchenko, M.; Vasilyev, S.; Yakushev, E.; Zhitnikov, I. [Joint Institute for Nuclear Research, Dubna (Russian Federation); Busch, M. [Duke University, Department of Physics, Durham, NC (United States); Triangle Universities Nuclear Laboratory, Durham, NC (United States); Buuck, M.; Cuesta, C.; Detwiler, J.A.; Gruszko, J.; Guinn, I.S.; Leon, J.; Robertson, R.G.H. [University of Washington, Department of Physics, Center for Experimental Nuclear Physics and Astrophysics, Seattle, WA (United States); Caldwell, A.S.; Christofferson, C.D.; Dunagan, C.; Howard, S.; Suriano, A.M. [South Dakota School of Mines and Technology, Rapid City, SD (United States); Chu, P.H.; Elliott, S.R.; Goett, J.; Massarczyk, R.; Rielage, K. [Los Alamos National Laboratory, Los Alamos, NM (United States); Efremenko, Yu. [University of Tennessee, Department of Physics and Astronomy, Knoxville, TN (United States); Ejiri, H. [Osaka University, Research Center for Nuclear Physics, Ibaraki, Osaka (Japan); Finnerty, P.S.; Gilliss, T.; Giovanetti, G.K.; Henning, R.; Howe, M.A.; MacMullin, J.; Meijer, S.J.; O' Shaughnessy, C.; Rager, J.; Shanks, B.; Trimble, J.E.; Vorren, K.; Xu, W. [Triangle Universities Nuclear Laboratory, Durham, NC (United States); University of North Carolina, Department of Physics and Astronomy, Chapel Hill, NC (United States); Green, M.P. [North Carolina State University, Department of Physics, Raleigh, NC (United States); Oak Ridge National Laboratory, Oak Ridge, TN (United States); Triangle Universities Nuclear Laboratory, Durham, NC (United States); Guiseppe, V.E.; Tedeschi, D.; Wiseman, C. [University of South Carolina, Department of Physics and Astronomy, Columbia, SC (United States); Jasinski, B.R. [University of South Dakota, Department of Physics, Vermillion, SD (United States); Keeter, K.J. [Black Hills State University, Department of Physics, Spearfish, SD (United States); Kidd, M.F. [Tennessee Tech University, Cookeville, TN (United States); Martin, R.D. [Queen' s University, Department of Physics, Engineering Physics and Astronomy, Kingston, ON (Canada); Romero-Romero, E. [Oak Ridge National Laboratory, Oak Ridge, TN (United States); University of Tennessee, Department of Physics and Astronomy, Knoxville, TN (United States); Vetter, K. [Nuclear Science Division, Lawrence Berkeley National Laboratory, Berkeley, CA (United States); University of California, Department of Nuclear Engineering, Berkeley, CA (United States); Wilkerson, J.F. [Oak Ridge National Laboratory, Oak Ridge, TN (United States); Triangle Universities Nuclear Laboratory, Durham, NC (United States); University of North Carolina, Department of Physics and Astronomy, Chapel Hill, NC (United States)

    2016-11-15

    A search for Pauli-exclusion-principle-violating K{sub α} electron transitions was performed using 89.5 kg-d of data collected with a p-type point contact high-purity germanium detector operated at the Kimballton Underground Research Facility. A lower limit on the transition lifetime of 5.8 x 10{sup 30} s at 90% C.L. was set by looking for a peak at 10.6 keV resulting from the X-ray and Auger electrons present following the transition. A similar analysis was done to look for the decay of atomic K-shell electrons into neutrinos, resulting in a lower limit of 6.8 x 10{sup 30} s at 90% C.L. It is estimated that the Majorana Demonstrator, a 44 kg array of p-type point contact detectors that will search for the neutrinoless double-beta decay of {sup 76}Ge, could improve upon these exclusion limits by an order of magnitude after three years of operation. (orig.)

  5. Study of electron transition energies between anions and cations in spinel ferrites using differential UV–vis absorption spectra

    International Nuclear Information System (INIS)

    Xue, L.C.; Wu, L.Q.; Li, S.Q.; Li, Z.Z.; Tang, G.D.; Qi, W.H.; Ge, X.S.; Ding, L.L.

    2016-01-01

    It is very important to determine electron transition energies (E_t_r) between anions and different cations in order to understand the electrical transport and magnetic properties of a material. Many authors have analyzed UV–vis absorption spectra using the curve (αhν)"2 vs E, where α is the absorption coefficient and E(=hν) is the photon energy. Such an approach can give only two band gap energies for spinel ferrites. In this paper, using differential UV–vis absorption spectra, dα/dE vs E, we have obtained electron transition energies (E_t_r) between the anions and cations, Fe"2"+ and Fe"3"+ at the (A) and [B] sites and Ni"2"+ at the [B] sites for the (A)[B]_2O_4 spinel ferrite samples Co_xNi_0_._7_−_xFe_2_._3O_4 (0.0≤x≤0.3), Cr_xNi_0_._7Fe_2_._3_−_xO_4 (0.0≤x≤0.3) and Fe_3O_4. We suggest that the differential UV–vis absorption spectra should be accepted as a general analysis method for determining electron transition energies between anions and cations.

  6. Application of MCD spectroscopy and TD-DFT to endohedral metallofullerenes for characterization of their electronic transitions.

    Science.gov (United States)

    Yamada, Michio; Slanina, Zdenek; Mizorogi, Naomi; Muranaka, Atsuya; Maeda, Yutaka; Nagase, Shigeru; Akasaka, Takeshi; Kobayashi, Nagao

    2013-03-14

    We describe, for the first time, the application of magnetic circular dichroism (MCD) spectroscopy and time-dependent density functional theory (TD-DFT) calculations using B3LYP and M06-2X functionals to characterize the electronic transitions of endohedral metallofullerenes (EMFs). Results revealed that the electronic transitions of La@C(2v)-C(82), La(2)@I(h)-C(80), and Sc(3)N@I(h)-C(80) can be assigned using these techniques. Particularly, a difference in the electronic transitions between La(2)@I(h)-C(80) and Sc(3)N@I(h)-C(80), which is invisible in absorption spectra, was observed clearly in MCD spectra. The observed MCD bands agree well with the oscillator strengths calculated using the B3LYP functional. In addition, the MCD bands of La(2)@I(h)-C(80) were altered upon [5,6]-addition, demonstrating that the MCD spectroscopy is sensitive to chemical functionalization of EMFs, and that it is therefore powerful to distinguish [5,6]-adducts from pristine La(2)@I(h)-C(80), although no marked difference exists in their absorption spectra.

  7. SU-E-T-335: Transit Dosimetry for Verification of Dose Delivery Using Electronic Portal Imaging Device (EPID)

    Energy Technology Data Exchange (ETDEWEB)

    Baek, T [Korea University, Seoul (Korea, Republic of); National Health Insurance Co.Ilsan Hospital, Ilsan (Korea, Republic of); Chung, E [National Health Insurance Co.Ilsan Hospital, Ilsan (Korea, Republic of); Lee, S [Cheil General Hospital and Women Healthcare Center, Kwandong University, Seoul (Korea, Republic of); Yoon, M [Korea University, Seoul (Korea, Republic of)

    2014-06-01

    Purpose: To evaluate the effectiveness of transit dose, measured with an electronic portal imaging device (EPID), in verifying actual dose delivery to patients. Methods: Plans of 5 patients with lung cancer, who received IMRT treatment, were examined using homogeneous solid water phantom and inhomogeneous anthropomorphic phantom. To simulate error in patient positioning, the anthropomorphic phantom was displaced from 5 mm to 10 mm in the inferior to superior (IS), superior to inferior (SI), left to right (LR), and right to left (RL) directions. The transit dose distribution was measured with EPID and was compared to the planed dose using gamma index. Results: Although the average passing rate based on gamma index (GI) with a 3% dose and a 3 mm distance-to-dose agreement tolerance limit was 94.34 % for the transit dose with homogeneous phantom, it was reduced to 84.63 % for the transit dose with inhomogeneous anthropomorphic phantom. The Result also shows that the setup error of 5mm (10mm) in IS, SI, LR and SI direction can Result in the decrease in values of GI passing rates by 1.3% (3.0%), 2.2% (4.3%), 5.9% (10.9%), and 8.9% (16.3%), respectively. Conclusion: Our feasibility study suggests that the transit dose-based quality assurance may provide information regarding accuracy of dose delivery as well as patient positioning.

  8. Antiaromatic bisindeno-[n]thienoacenes with small singlet biradical characters: Syntheses, structures and chain length dependent physical properties

    KAUST Repository

    Shi, Xueliang

    2014-01-01

    Recent studies demonstrated that aromaticity and biradical character play important roles in determining the ground-state structures and physical properties of quinoidal polycyclic hydrocarbons and oligothiophenes, a kind of molecular materials showing promising applications for organic electronics, photonics and spintronics. In this work, we designed and synthesized a new type of hybrid system, the so-called bisindeno-[n]thienoacenes (n = 1-4), by annulation of quinoidal fused α-oligothiophenes with two indene units. The obtained molecules can be regarded as antiaromatic systems containing 4n π electrons with small singlet biradical character (y0). Their ground-state geometry and electronic structures were studied by X-ray crystallographic analysis, NMR, ESR and Raman spectroscopy, assisted by density functional theory calculations. With extension of the chain length, the molecules showed a gradual increase of the singlet biradical character accompanied by decreased antiaromaticity, finally leading to a highly reactive bisindeno[4]thienoacene (S4-TIPS) which has a singlet biradical ground state (y0= 0.202). Their optical and electronic properties in the neutral and charged states were systematically investigated by one-photon absorption, two-photon absorption, transient absorption spectroscopy, cyclic voltammetry and spectroelectrochemistry, which could be correlated to the chain length dependent antiaromaticity and biradical character. Our detailed studies revealed a clear structure-aromaticity-biradical character-physical properties-reactivity relationship, which is of importance for tailored material design in the future. This journal is

  9. Improving Transition to Employment for Youth With Physical Disabilities: Protocol for a Peer Electronic Mentoring Intervention.

    Science.gov (United States)

    Lindsay, Sally; Stinson, Jennifer; Stergiou-Kita, Mary; Leck, Joanne

    2017-11-16

    Although youth with disabilities have much to gain from employment readiness programs, they are often excluded from or have limited access to vocational programs. One encouraging approach to address gaps in vocational programming is through peer electronic mentoring (e-mentoring), which may facilitate a smoother transition to adulthood by offering support to enhance coping skills. Despite the increase in online communities, little is known about their impact on vocational mentoring for youth with physical disabilities and their parents. The aim of this paper is to develop, implement, and assess the feasibility of an online peer mentor employment readiness intervention for youth with physical disabilities and their parents to improve their self-determination, career maturity, and social support compared to controls. A mixed-methods feasibility randomized controlled trial (RCT) design will be conducted to develop and assess the feasibility, acceptability, and initial efficacy of the "Empowering Youth Towards Employment" intervention. Youth (aged 15 to 25) with physical disabilities and their parents will be randomly assigned to a control or experimental group (4-week, interactive intervention, moderated by peer mentors). Data collection is in progress. Planned analyses include pre-post measures to determine the impact of the intervention on self-determination, career maturity, and social support. A qualitative thematic analysis of the discussion forums will complement the surveys to better understand why certain outcomes may have occurred. Our intervention includes evidence-informed content and was co-created by a multi-disciplinary group of researchers and knowledge users. It has the potential for widespread implications as a cost-effective resource to supplement educational and vocational programming for youth with disabilities. Clinicaltrials.gov NCT02522507; https://clinicaltrials.gov/ct2/show/NCT02522507 (Archived by WebCite at http://www.webcitation.org/6uD58

  10. Exotic Quantum Phases and Phase Transitions of Strongly Interacting Electrons in Low-Dimensional Systems

    Science.gov (United States)

    Mishmash, Ryan V.

    Experiments on strongly correlated quasi-two-dimensional electronic materials---for example, the high-temperature cuprate superconductors and the putative quantum spin liquids kappa-(BEDT-TTF)2Cu2(CN)3 and EtMe3Sb[Pd(dmit)2]2---routinely reveal highly mysterious quantum behavior which cannot be explained in terms of weakly interacting degrees of freedom. Theoretical progress thus requires the introduction of completely new concepts and machinery beyond the traditional framework of the band theory of solids and its interacting counterpart, Landau's Fermi liquid theory. In full two dimensions, controlled and reliable analytical approaches to such problems are severely lacking, as are numerical simulations of even the simplest of model Hamiltonians due to the infamous fermionic sign problem. Here, we attempt to circumvent some of these difficulties by studying analogous problems in quasi-one dimension. In this lower dimensional setting, theoretical and numerical tractability are on much stronger footing due to the methods of bosonization and the density matrix renormalization group, respectively. Using these techniques, we attack two problems: (1) the Mott transition between a Fermi liquid metal and a quantum spin liquid as potentially directly relevant to the organic compounds kappa-(BEDT-TTF)2Cu 2(CN)3 and EtMe3Sb[Pd(dmit)2] 2 and (2) non-Fermi liquid metals as strongly motivated by the strange metal phase observed in the cuprates. In both cases, we are able to realize highly exotic quantum phases as ground states of reasonable microscopic models. This lends strong credence to respective underlying slave-particle descriptions of the low-energy physics, which are inherently strongly interacting and also unconventional in comparison to weakly interacting alternatives. Finally, working in two dimensions directly, we propose a new slave-particle theory which explains in a universal way many of the intriguing experimental results of the triangular lattice organic spin

  11. An Exploration of Smoking-to-Vaping Transition Attempts Using a "Smart" Electronic Nicotine Delivery System.

    Science.gov (United States)

    Blank, Mei-Ling; Hoek, Janet; George, Mark; Gendall, Philip; Conner, Tamlin S; Thrul, Johannes; Ling, Pamela M; Langlotz, Tobias

    2018-06-06

    Electronic nicotine delivery systems (ENDS) are used to aid smoking cessation attempts; however, many smokers continue to smoke while using an ENDS (dual use). Although uncertainty remains regarding whether specific ENDS patterns hinder or support successful smoking cessation, recent advances in "smart" technology allow passive and active recording of behaviors in real time, enabling more detailed insights into how smoking and vaping patterns may coevolve. We describe patterns of ENDS initiation, and subsequent use, including any changes in cigarette consumption, among daily smokers using a "smart" ENDS (S-ENDS) to quit smoking. An 8-week long mixed-methods feasibility study used Bluetooth-enabled S-ENDS that passively recorded real-time device use by participants (n = 11). Daily surveys administered via smartphones collected data on self-reported cigarette consumption. All 11 participants were dual users, at least initially, during their quit attempt. We observed three provisional vaping and smoking patterns: immediate and intensive ENDS initiation coupled with immediate, dramatic, and sustained smoking reduction, leading to smoking abstinence; gradual ENDS uptake with gradual smoking reductions, leading to daily dual use throughout the study period; and ENDS experimentation with return to exclusive smoking. For six participants, the patterns observed in week 1 were similar to the vaping and smoking patterns observed throughout the rest of the study period. Technological advances now allow fine-grained description of ENDS use and smoking patterns. Larger and longer studies describing smoking-to-vaping patterns, and estimating associations with smoking outcomes, could inform ENDS-specific cessation advice promoting full transition from smoking to exclusive ENDS use. The use of an S-ENDS that recorded real-time device use among daily smokers engaged in a quit attempt provides insight into patterns and trajectories of dual use (continuing to smoke while using ENDS

  12. Characteristics of the Mott transition and electronic states of high-temperature cuprate superconductors from the perspective of the Hubbard model

    Science.gov (United States)

    Kohno, Masanori

    2018-04-01

    A fundamental issue of the Mott transition is how electrons behaving as single particles carrying spin and charge in a metal change into those exhibiting separated spin and charge excitations (low-energy spin excitation and high-energy charge excitation) in a Mott insulator. This issue has attracted considerable attention particularly in relation to high-temperature cuprate superconductors, which exhibit electronic states near the Mott transition that are difficult to explain in conventional pictures. Here, from a new viewpoint of the Mott transition based on analyses of the Hubbard model, we review anomalous features observed in high-temperature cuprate superconductors near the Mott transition.

  13. Optical properties and electronic transitions of zinc oxide, ferric oxide, cerium oxide, and samarium oxide in the ultraviolet and extreme ultraviolet

    DEFF Research Database (Denmark)

    Pauly, N; Yubero, F; Espinós, J P

    2017-01-01

    Optical properties and electronic transitions of four oxides, namely zinc oxide, ferric oxide, cerium oxide, and samarium oxide, are determined in the ultraviolet and extreme ultraviolet by reflection electron energy loss spectroscopy using primary electron energies in the range 0.3-2.0 ke...

  14. Long-range intramolecular electron transfer in aromatic radical anions and binuclear transition metal complexes

    DEFF Research Database (Denmark)

    Kuznetsov, A. M.; Ulstrup, Jens

    1981-01-01

    Intramolecular electron transfer (ET) over distances up to about 10 Å between states in which the electron is localized on donor and acceptor groups by interaction with molecular or external solvent nuclear motion occurs, in particular, in two classes of systems. The excess electron in anionic ra...

  15. Antidiabetic Theory of Superconducting State Transition: Phonons and Strong Electron Correlations the Old Physics and New Aspects

    International Nuclear Information System (INIS)

    Banacky, P.

    2010-01-01

    Complex electronic ground state of molecular and solid state system is analyzed on the ab initio level beyond the adiabatic Born-Oppenheimer approximation (BOA). The attention is focused on the band structure fluctuation (BSF) at Fermi level, which is induced by electron-phonon coupling in superconductors, and which is absent in the non-superconducting analogues. The BSF in superconductors results in breakdown of the adiabatic BOA. At these circumstances, chemical potential is substantially reduced and system is stabilized (effect of nuclear dynamics) in the anti adiabatic state at broken symmetry with a gap(s) in one-particle spectrum. Distorted nuclear structure has fluxional character and geometric degeneracy of the anti adiabatic ground state enables formation of mobile bipolarons in real space. It has been shown that an effective attractive e-e interaction (Cooper-pair formation) is in fact correction to electron correlation energy at transition from adiabatic into anti adiabatic ground electronic state. In this respect, Cooper-pair formation is not the primary reason for transition into superconducting state, but it is a consequence of anti adiabatic state formation. It has been shown that thermodynamic properties of system in anti adiabatic state correspond to thermodynamics of superconducting state. Illustrative application of the theory for different types of superconductors is presented.

  16. Imaging ultrafast excited state pathways in transition metal complexes by X-ray transient absorption and scattering using X-ray free electron laser source

    DEFF Research Database (Denmark)

    Chen, Lin X; Shelby, Megan L; Lestrange, Patrick J

    2016-01-01

    This report will describe our recent studies of transition metal complex structural dynamics on the fs and ps time scales using an X-ray free electron laser source, Linac Coherent Light Source (LCLS). Ultrafast XANES spectra at the Ni K-edge of nickel(ii) tetramesitylporphyrin (NiTMP) were measured...... on the low-energy shoulder of the edge, which is aided by the computation of X-ray transitions for postulated excited electronic states. The observed and computed inner shell to valence orbital transition energies demonstrate and quantify the influence of the electronic configuration on specific metal...

  17. Investigation of optical properties and electronic transitions in bulk and nano-microribbons of molybdenum trioxide

    International Nuclear Information System (INIS)

    Lupan, O; Mishra, Y K; Adelung, R; Trofim, V; Cretu, V; Stamov, I; Syrbu, N N; Tiginyanu, I

    2014-01-01

    In this work, we report on crystalline quality and optical characteristics of molybdenum trioxide (MoO 3 ) bulk and nano-microribbons grown by rapid thermal oxidation (RTO). The developed RTO procedure allows one to synthesize highly crystalline (α-phase) bulk and nano-microribbons of MoO 3 . For R–Γ indirect transitions in bulk single crystals of MoO 3 , it has been found that the width of the bandgap along the E‖c polarization, associated with transitions R v1 –Γ c1 , is lower than the width of the band gap in polarization E ⊥ c, associated with transitions R v2 –Γ c2 . This result is indicative of splitting of the absorption edge due to α-MoO 3 structural anisotropy. Studies of the polarization dependence of the absorption in nano-microribbons (d ≈ 15–500 nm) demonstrated that the energy gap corresponding to R v1 –X c1 (E‖c) transition is smaller than that of R v2 –X c2 (E ⊥ c) transition. Similar dependence has been found for the R–Y indirect transitions. The results of the investigation of the reflectance spectra in the energy range from 3 to 6 eV are shown. By using the Kramers–Kronig method, the optical functions were derived from the reflection spectra of nano-microribbons, and the polarization dependence of direct energy transitions at the point R in the Brillouin zone are determined. The alternation in splitting caused by polarization of the absorption edge related to indirect transitions due to polarization opens new prospects for the design and fabricating interesting optoelectronic devices based on α-MoO 3 bulk and nano-microribbons with characteristics dependent on the polarization of light waves. (paper)

  18. Disordering of two-dimensional oxyxgen lattices on Mo(011) initiated by electron transitions in oxygen and molybdenum atoms

    International Nuclear Information System (INIS)

    Zasimovich, I.N.; Klimenko, E.V.; Naumovets, A.G.

    1988-01-01

    The first observation of electron-induced disordering (EID) of the submonolayer film of heavier adsorbate-oxygen is reported. The investigation of energy dependence of the effective cross section of this process, which points to the fact that EID can be initiated by the electron transitions not only in adatoms, but in the substrate, is also presented. When irradiating by electrons, the sample surface cooled up to 77 K, intensity of diffraction reflects of the (2x2) and (6x2) structures decreases rather quickly, but the reflects of more dense (6x1) lattice do not practically attenuate. The conclusions are made that the knowledge of physical factors, determining the probability of radiation defect formation in an adfilm, gives the possibility either to avoid disordering, if it is undesirable, or to use it to control the surface properties

  19. Vibronic interactions proceeding from combined analytical and numerical considerations: Covalent functionalization of graphene by benzene, distortions, electronic transitions

    Energy Technology Data Exchange (ETDEWEB)

    Krasnenko, V.; Boltrushko, V.; Hizhnyakov, V. [Institute of Physics, University of Tartu, W. Ostwaldi Str 1, 50411 Tartu (Estonia)

    2016-04-07

    Chemically bound states of benzene molecules with graphene are studied both analytically and numerically. The states are formed by switching off intrabonds of π-electrons in C{sub 6} rings to interbonds. A number of different undistorted and distorted structures are established both with aligned and with transversal mutual orientation of benzene and graphene. The vibronic interactions causing distortions of bound states are found, by using a combination of analytical and numerical considerations. This allows one to determine all electronic transitions of π-electrons without explicit numerical calculations of excited states, to find the conical intersections of potentials, and to show that the mechanism of distortions is the pseudo-Jahn-Teller effect. It is found that the aligned distorted benzene molecule placed between two graphene sheets makes a chemical bond with both of them, which may be used for fastening of graphene sheets together.

  20. Singlet fission efficiency in tetracene-based organic solar cells

    International Nuclear Information System (INIS)

    Wu, Tony C.; Thompson, Nicholas J.; Congreve, Daniel N.; Hontz, Eric; Yost, Shane R.; Van Voorhis, Troy; Baldo, Marc A.

    2014-01-01

    Singlet exciton fission splits one singlet exciton into two triplet excitons. Using a joint analysis of photocurrent and fluorescence modulation under a magnetic field, we determine that the triplet yield within optimized tetracene organic photovoltaic devices is 153% ± 5% for a tetracene film thickness of 20 nm. The corresponding internal quantum efficiency is 127% ± 18%. These results are used to prove the effectiveness of a simplified triplet yield measurement that relies only on the magnetic field modulation of fluorescence. Despite its relatively slow rate of singlet fission, the measured triplet yields confirm that tetracene is presently the best candidate for use with silicon solar cells

  1. In-vivo singlet oxygen threshold doses for PDT.

    Science.gov (United States)

    Zhu, Timothy C; Kim, Michele M; Liang, Xing; Finlay, Jarod C; Busch, Theresa M

    2015-02-01

    Dosimetry of singlet oxygen ( 1 O 2 ) is of particular interest because it is the major cytotoxic agent causing biological effects for type-II photosensitizers during photodynamic therapy (PDT). An in-vivo model to determine the singlet oxygen threshold dose, [ 1 O 2 ] rx,sh , for PDT was developed. An in-vivo radiation-induced fibrosarcoma (RIF) tumor mouse model was used to correlate the radius of necrosis to the calculation based on explicit PDT dosimetry of light fluence distribution, tissue optical properties, and photosensitizer concentrations. Inputs to the model include five photosensitizer-specific photochemical parameters along with [ 1 O 2 ] rx,sh . Photosensitizer-specific model parameters were determined for benzoporphyrin derivative monoacid ring A (BPD) and compared with two other type-II photosensitizers, Photofrin ® and m-tetrahydroxyphenylchlorin (mTHPC) from the literature. The mean values (standard deviation) of the in-vivo [ 1 O 2 ] rx,sh are approximately 0.56 (0.26) and 0.72 (0.21) mM (or 3.6×10 7 and 4.6×10 7 singlet oxygen per cell to reduce the cell survival to 1/e) for Photofrin ® and BPD, respectively, assuming that the fraction of generated singlet oxygen that interacts with the cell is 1. While the values for the photochemical parameters (ξ, σ, g , β) used for BPD were preliminary and may need further refinement, there is reasonable confidence for the values of the singlet oxygen threshold doses. In comparison, the [ 1 O 2 ] rx,sh value derived from in-vivo mouse study was reported to be 0.4 mM for mTHPC-PDT. However, the singlet oxygen required per cell is reported to be 9×10 8 per cell per 1/ e fractional kill in an in-vitro mTHPC-PDT study on a rat prostate cancer cell line (MLL cells) and is reported to be 7.9 mM for a multicell in-vitro EMT6/Ro spheroid model for mTHPC-PDT. A theoretical analysis is provided to relate the number of in-vitro singlet oxygen required per cell to reach cell killing of 1/ e to in-vivo singlet

  2. Singlet channel coupling in deuteron elastic scattering at intermediate energies

    International Nuclear Information System (INIS)

    Al-Khalili, J.S.; Tostevin, J.A.; Johnson, R.C.

    1990-01-01

    Intermediate energy deuteron elastic scattering is investigated in a three-body model incorporating relativistic kinematics. The effects of deuteron breakup to singlet spin intermediate states, on the elastic scattering observables for the 58 Ni(d vector, d) 58 Ni reaction at 400 and 700 MeV, are studied quantitatively. The singlet-breakup contributions to the elastic amplitude are estimated within an approximate two-step calculation. The calculation makes an adiabatic approximation in the intermediate states propagator which allows the use of closure over the np intermediate states continuum. The singlet channel coupling is found to produce large effects on the calculated reaction tensor analysing power A yy , characteristic of a dynamically induced second-rank tensor interaction. By inspection of the calculated breakup amplitudes we show this induced interaction to be of the T L tensor type. (orig.)

  3. Fluorescence excitation involving multiple electron transition states of N{sub 2} and CO{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Wu, C.Y.R.; Chen, F.Z.; Hung, T.; Judge, D.L. [Univ. of Southern California, Los Angeles, CA (United States)

    1997-04-01

    The electronic states and electronic structures of N{sub 2} and CO{sub 2} in the 8-50 eV energy region have been studied extensively both experimentally and theoretically. In the energy region higher than 25 eV there exists many electronic states including multiple electron transition (MET) states which are responsible for producing most of the dissociative photoionization products. The electronic states at energies higher than 50 eV have been mainly determined by Auger spectroscopy, double charge transfer, photofragment spectroscopy and ion-ion coincidence spectroscopy. The absorption and ionization spectra of these molecules at energies higher than 50 eV mainly show a monotonic decrease in cross section values and exhibit structureless features. The decay channels of MET and Rydberg (or superexcited) states include autoionization, ionization, dissociative ionization, predissociation, and dissociation while those of single ion and multiple ion states may involve predissociation. and dissociation processes. The study of fluorescence specifically probes electronically excited species resulting from the above-mentioned decay channels and provides information for understanding the competition among these channels.

  4. Development of QCD jets emitted by color-singlet sources

    International Nuclear Information System (INIS)

    Ellis, R.K.; Gunion, J.F.; Kalinowski, J.; Webber, B.R.

    1985-01-01

    We compare the angular-ordering approximation to QCD jet development with full calculations to order αsub(s) in the following cases: emission of quark jets by a color-singlet vector source (as in e + e - annihilation) and emission of gluon jets by a color-singlet scalar (Fsup(a)sub(μν)Fsup(aμν)) source. In contrast to the case of a color-octet (gluon) source, we find that the approximation is good in those regions of phase space where the next-to-leading corrections to the amplitude are large. (orig.)

  5. Electron-impact excitation of Fe II: Effective collision strengths for optically allowed fine-structure transitions

    International Nuclear Information System (INIS)

    Ramsbottom, C.A.

    2009-01-01

    In this paper, we present collision strengths and Maxwellian averaged effective collision strengths for the electron-impact excitation of Fe II. We consider specifically the optically allowed lines for transitions from the 3d 6 4s and 3d 7 even parity configuration states to the 3d 6 4p odd parity configuration levels. The parallel suite of Breit-Pauli codes are utilized to compute the collision cross-sections where relativistic effects are included explicitly in both the target and the scattering approximation. A total of 100 LS or 262-jj levels formed from the basis configurations 3d 6 4s, 3d 7 and 3d 6 4p were included in the wavefunction representation of the target, including all doublet, quartet and sextet terms. The Maxwellian averaged effective collision strengths are computed across a wide range of electron temperatures from 100 to 100,000 K, temperatures of importance in astrophysical and plasma applications. A detailed comparison is made with previous works and significant differences were found to occur for some of the transitions considered. We conclude that in order to obtain converged collision strengths and effective collision strengths for these allowed transitions it is necessary to include contributions from partial waves up to L = 50 explicitly in the calculation, and in addition, account for contributions from even higher partial waves through a 'top up' procedure.

  6. Transitioning to Physics-of-Failure as a Reliability Driver in Power Electronics

    DEFF Research Database (Denmark)

    Wang, Huai; Liserre, Marco; Blaabjerg, Frede

    2014-01-01

    Power electronics has progressively gained important status in power generation, distribution and consumption. With more than 70% of electricity processed through power electronics, recent research endeavors to improve the reliability of power electronic systems to comply with more stringent...... constraints on cost, safety and availability in various applications. This paper serves to give an overview of the major aspects of reliability in power electronics and to address the future trends in this multidisciplinary research direction. The ongoing paradigm shift in reliability research is presented...... first. Then the three major aspects of power electronics reliability are discussed, respectively, which cover from physics-of-failure analysis of critical power elec-tronic components, state-of-the-art design for reliability process and robustness validation, and intelligent control and condition...

  7. Electron Heating Mode Transitions in Nitrogen (13.56 and 40.68) MHz RF-CCPs

    Science.gov (United States)

    Erozbek Gungor, Ummugul; Bilikmen, Sinan Kadri; Akbar, Demiral

    2015-09-01

    Capacitively coupled radio frequency plasmas (RF-CCPs) are commonly used in plasma material processing. Parametrical structure of the plasma determines the demands of processing applications. For example; high density plasmas in gamma mode are mostly preferred for etching applications while stabile plasmas in gamma mode are usually used in sputtering applications. For this reason, characterization of the plasma is very essential before surface modification of the materials. In this work, analysis of electron heating mode transition in high frequency (40.68 MHz) RF-CCP was deeply investigated. The plasma was generated in a home-made (500 × 400 mm2) stainless steel cylindrical reactor in which two identical (200 mm in diameter) electrodes were placed with 40 mm interval. In addition, L-type automatic matching network system was connected to the 40.68 MHz RF generator to get high accuracy. Moreover, the pure (99.995 %) nitrogen was used as an activation gas on account of having an appreciable impression in plasma processing applications. Furthermore, diagnostic measurements of the plasma were done by using the Impedans Langmuir single and double probe systems. It was found that two transition points; α- γ (pressure dependent) and γ- α (RF power dependent) were observed in both medium and high RF-CCPs. As a result, the α- γ pressure transition increased, whereas the γ- α power transition remained constant by changing the RF frequency sources.

  8. Intra- and inter-atomic optical transitions of Fe, Co, and Ni ferrocyanides studied using first-principles many-electron calculations

    Energy Technology Data Exchange (ETDEWEB)

    Watanabe, Shinta, E-mail: s-watanabe@nucl.nagoya-u.ac.jp, E-mail: j-onoe@nucl.nagoya-u.ac.jp; Sawada, Yuki; Nakaya, Masato; Yoshino, Masahito; Nagasaki, Takanori; Onoe, Jun, E-mail: s-watanabe@nucl.nagoya-u.ac.jp, E-mail: j-onoe@nucl.nagoya-u.ac.jp [Department of Materials, Physics and Energy Engineering, Graduated School of Engineering, Nagoya University, Furo-cho, Chikusa-ku, Nagoya, Aichi 464-8603 (Japan); Kameyama, Tatsuya; Torimoto, Tsukasa [Department of Crystalline Materials Science, Graduated School of Engineering, Nagoya University, Furo-cho, Chikusa-ku, Nagoya, Aichi 464-8603 (Japan); Inaba, Yusuke; Takahashi, Hideharu; Takeshita, Kenji [Research Laboratory for Nuclear Reactors, Tokyo Institute of Technology, 2-12-1-N1-16 O-okayama, Meguro-ku, Tokyo 152-8550 (Japan)

    2016-06-21

    We have investigated the electronic structures and optical properties of Fe, Co, and Ni ferrocyanide nanoparticles using first-principles relativistic many-electron calculations. The overall features of the theoretical absorption spectra for Fe, Ni, and Co ferrocyanides calculated using a first-principles many-electron method well reproduced the experimental one. The origins of the experimental absorption spectra were clarified by performing a configuration analysis based on the many-electron wave functions. For Fe ferrocyanide, the experimental absorption peaks originated from not only the charge-transfer transitions from Fe{sup 2+} to Fe{sup 3+} but also the 3d-3d intra-transitions of Fe{sup 3+} ions. In addition, the spin crossover transition of Fe{sup 3+} predicted by the many-electron calculations was about 0.24 eV. For Co ferrocyanide, the experimental absorption peaks were mainly attributed to the 3d-3d intra-transitions of Fe{sup 2+} ions. In contrast to the Fe and Co ferrocyanides, Ni ferrocyanide showed that the absorption peaks originated from the 3d-3d intra-transitions of Ni{sup 3+} ions in a low-energy region, while from both the 3d-3d intra-transitions of Fe{sup 2+} ions and the charge-transfer transitions from Fe{sup 2+} to Ni{sup 3+} in a high-energy region. These results were quite different from those of density-functional theory (DFT) calculations. The discrepancy between the results of DFT calculations and those of many-electron calculations suggested that the intra- and inter-atomic transitions of transition metal ions are significantly affected by the many-body effects of strongly correlated 3d electrons.

  9. Reversible Photochemical Control of Singlet Oxygen Generation Using Diarylethene Photochromic Switches

    NARCIS (Netherlands)

    Hou, Lili; Zhang, Xiaoyan; Pijper, Thomas C.; Browne, Wesley R.; Feringa, Bernard

    2014-01-01

    Reversible noninvasive control over the generation of singlet oxygen is demonstrated in a bicomponent system comprising a diarylethene photochromic switch and a porphyrin photosensitizer by selective irradiation at distinct wavelengths. The efficient generation of singlet oxygen by the

  10. Singlet Exciton Lifetimes in Conjugated Polymer Films for Organic Solar Cells

    KAUST Repository

    Dimitrov, Stoichko; Schroeder, Bob; Nielsen, Christian; Bronstein, Hugo; Fei, Zhuping; McCulloch, Iain; Heeney, Martin; Durrant, James

    2016-01-01

    The lifetime of singlet excitons in conjugated polymer films is a key factor taken into account during organic solar cell device optimization. It determines the singlet exciton diffusion lengths in polymer films and has a direct impact

  11. Robust singlet fission in pentacene thin films with tuned charge transfer interactions.

    Science.gov (United States)

    Broch, K; Dieterle, J; Branchi, F; Hestand, N J; Olivier, Y; Tamura, H; Cruz, C; Nichols, V M; Hinderhofer, A; Beljonne, D; Spano, F C; Cerullo, G; Bardeen, C J; Schreiber, F

    2018-03-05

    Singlet fission, the spin-allowed photophysical process converting an excited singlet state into two triplet states, has attracted significant attention for device applications. Research so far has focused mainly on the understanding of singlet fission in pure materials, yet blends offer the promise of a controlled tuning of intermolecular interactions, impacting singlet fission efficiencies. Here we report a study of singlet fission in mixtures of pentacene with weakly interacting spacer molecules. Comparison of experimentally determined stationary optical properties and theoretical calculations indicates a reduction of charge-transfer interactions between pentacene molecules with increasing spacer molecule fraction. Theory predicts that the reduced interactions slow down singlet fission in these blends, but surprisingly we find that singlet fission occurs on a timescale comparable to that in pure crystalline pentacene. We explain the observed robustness of singlet fission in such mixed films by a mechanism of exciton diffusion to hot spots with closer intermolecular spacings.

  12. First-principle study of pressure-induced phase transitions and electronic properties of electride Y2C

    Science.gov (United States)

    Feng, Caihui; Shan, Jingfeng; Xu, Aoshu; Xu, Yang; Zhang, Meiguang; Lin, Tingting

    2017-10-01

    Trigonal yttrium hypocarbide (Y2C), crystallizing in a layered hR3 structure, is an intriguing quasi-two-dimensional electride metal with potential application for the next generation of electronics. By using an efficient structure search method in combination with first-principles calculations, we have extensively explored the phase transitions and electronic properties of Y2C in a wide pressure range of 0-200 GPa. Three structural transformations were predicted, as hR3 → oP12 → tI12 → mC12. Calculated pressures of phase transition are 20, 118, and 126 GPa, respectively. The high-pressure oP12 phase exhibits a three-dimensional extended C-Y network built up from face- and edge-sharing CY8 hendecahedrons, whereas both the tI12 and mC12 phases are featured by the presence of C2 units. No anionic electrons confined to interstitial spaces have been found in the three predicted high-pressure phases, indicating that they are not electrides. Moreover, Y2C is dynamically stable and also energetically stable relative to the decomposition into its elemental solids.

  13. Local structural distortion and electronic modifications in PrNiO3 across the metal-insulator transition

    International Nuclear Information System (INIS)

    Piamonteze, C.; Tolentino, H.C.N.; Ramos, A.Y.; Massa, N. E.; Alonso, J.A.; Martinez-Lope, M.J.; Casais, M.T.

    2003-01-01

    Local electronic and structural properties of PrNiO3 perovskite were studied by means of X-ray Absorption Spectroscopy at Ni K and L edges. The EXAFS results at Ni K edge show a structural transition from three different Ni-O bond-lengths at the insulating phase to two Ni-O bond-lengths above TMI. These results were interpreted as being due to a transition from a structure with two different Ni sites at the insulating phase to one distorted Ni site at the metallic phase. The Ni L edge spectra show a remarkable difference between the spectra measured at the insulating and metallic phases that indicates a decreasing degree of hybridization between Ni3d and O2p bands from the metallic to the insulating phase

  14. Electronic transitions of Ho in Pb2Sr2HoCu3O8 observed by inelastic neutron scattering

    International Nuclear Information System (INIS)

    Soderholm, L.; Loong, C.; Xue, J.S.; Hammonds, J.P.; Greedan, J.E.; Maric, M.

    1993-01-01

    The electronic behavior of the 5 I 8 Russell Saunders ground multiplet of Ho 3+ in Pb 2 Sr 2 HoCu 3 O 8 has been investigated using inelastic neutron scattering. We observe ten peaks in the excitation spectra that are associated with crystal field transitions. The peaks are only slightly broader than expected from instrument resolution, indicating that there are no strong interactions between the local Ho f states and the CuO conduction states. Comparing the energies and intensities of the experimental peaks with those expected from modeling convinces us that there are at least three states populated at the temperature of our experiment (15 K), making the assignments of transitions very difficult in the absence of further data

  15. Clinical electron beam dosimetry: transition from AAPM TG-25 to AAPM TG-70

    International Nuclear Information System (INIS)

    Mihailidis, Dimitris

    2017-01-01

    The absolute calibration of clinical electron beams is increasingly based on TG-51 protocol. In addition, recently published dosimetry data on electrons beams bring up the question of how would one need to modify the widely used TG-25 that originally was based on TG-21 calibration protocol? The answer to the question is given by the recently published TG-70. This new protocol operates as supplement and update to TG-25 on issues that need to be modified because of TG-51 approach to electron dosimetry and because of newer data on clinical electron beams. It describes in detail the procedure of converting measured depth-ionization curves with ion chambers into depth-dose curves, making use of recently published stopping-power ratios and other conversion factors. It also describes the use of water equivalent phantoms to perform relative electron dosimetry based on recently published conversions factors. The report discusses small and irregularly shaped electron field dosimetry using the concept of lateral buildup ratio (LBR) as an avenue to evaluate electronic equilibrium and compute dose per MU for those fields. Finally, it gives some common clinical examples where electron beam dosimetry are applied

  16. A P&T Committee's Transition to a Complete Electronic Meeting System-A Multisite Institution Experience.

    Science.gov (United States)

    Al-Jedai, Ahmed H; Algain, Roaa A; Alghamidi, Said A; Al-Jazairi, Abdulrazaq S; Amin, Rashid; Bin Hussain, Ibrahim Z

    2017-10-01

    In the last few decades, changes to formulary management processes have taken place in institutions with closed formulary systems. However, many P&T committees continued to operate using traditional paper-based systems. Paper-based systems have many limitations, including confidentiality, efficiency, open voting, and paper wastage. This becomes more challenging when dealing with a multisite P&T committee that handles formulary matters across the whole health care system. In this paper, we discuss the implementation of the first paperless, completely electronic, Web-based formulary management system across a large health care system in the Middle East. We describe the transitioning of a multisite P&T committee in a large tertiary care institution from a paper-based to an all-electronic system. The challenges and limitations of running a multisite P&T committee utilizing a paper system are discussed. The design and development of a Web-based committee floor management application that can be used from notebooks, tablets, and hand-held devices is described. Implementation of a flexible, interactive, easy-to-use, and efficient electronic formulary management system is explained in detail. The development of an electronic P&T committee meeting system that encompasses electronic document sharing, voting, and communication could help multisite health care systems unify their formularies across multiple sites. Our experience might not be generalizable to all institutions because this depends heavily on system features, existing processes and workflow, and implementation across different sites.

  17. Modeling Temperature Dependent Singlet Exciton Dynamics in Multilayered Organic Nanofibers

    DEFF Research Database (Denmark)

    de Sousa, Leonardo Evaristo; de Oliveira Neto, Pedro Henrique; Kjelstrup-Hansen, Jakob

    2018-01-01

    Organic nanofibers have shown potential for application in optoelectronic devices because of the tunability of their optical properties. These properties are influenced by the electronic structure of the molecules that compose the nanofibers, but also by the behavior of the excitons generated...... dynamics in multilayered organic nanofibers. By simulating absorption and emission spectra, the possible Förster transitions are identified. Then, a Kinetic Monte Carlo (KMC) model is employed in combination with a genetic algorithm to theoretically reproduce time resolved photoluminescence measurements...

  18. Spin-selective coupling to Majorana zero modes in mixed singlet and triplet superconducting nanowires

    Science.gov (United States)

    Paul, Ganesh C.; Saha, Arijit; Das, Sourin

    2018-05-01

    We theoretically investigate the transport properties of a quasi-one-dimensional ferromagnet-superconductor junction where the superconductor consists of mixed singlet and triplet pairings. We show that the relative orientation of the Stoner field (h ˜) in the ferromagnetic lead and the d vector of the superconductor acts like a on-off switch for the zero bias conductance of the device. In the regime, where triplet pairing amplitude dominates over the singlet counterpart (topological phase), a pair of Majorana zero modes appear at each end of the superconducting part of the nanowire. When h ˜ is parallel or antiparallel to the d vector, transport gets completely blocked due to blockage in pairing while, when h ˜ and d are perpendicular to each other, the zero energy two terminal differential conductance spectra exhibits sharp transition from 4 e2/h to 2 e2/h as the magnetization strength in the lead becomes larger than the chemical potential indicating the spin-selective coupling of a pair of Majorana zero modes to the lead.

  19. Acetone-water complexes at MRCI level using localized orbitals: n ->pi* and pi ->pi* electronic transitions

    DEFF Research Database (Denmark)

    Hoyau, S.; Ben Amor, N.; Borini, Stefano

    2008-01-01

    The n -> pi* and pi -> pi* vertical electronic transitions of acetone with two and four H2O which correspond to a first solvation shell are considered. By using localized orbitals, and thanks to the MRCI approach which permits to know the wave function, the role of the various solvent molecules...... is analysed in details. Distinguishing the solvent molecules allows one to consider them at different calculation levels. The methodology is to compare the spectra obtained with four H2O, with two H2O either in the acetone plane or in a perpendicular plane and when they are completely or partly frozen....

  20. Does the concept of Clar's aromatic sextet work for dicationic forms of polycyclic aromatic hydrocarbons?--testing the model against charged systems in singlet and triplet states.

    Science.gov (United States)

    Dominikowska, Justyna; Palusiak, Marcin

    2011-07-07

    The concept of Clar's π-electron aromatic sextet was tested against a set of polycyclic aromatic hydrocarbons in neutral and doubly charged forms. Systems containing different types of rings (in the context of Clar's concept) were chosen, including benzene, naphthalene, anthracene, phenanthrene and triphenylene. In the case of dicationic structures both singlet and triplet states were considered. It was found that for singlet state dicationic structures the concept of aromatic sextet could be applied and the local aromaticity could be discussed in the context of that model, whereas in the case of triplet state dicationic structures Clar's model rather failed. Different aromaticity indices based on various properties of molecular systems were applied for the purpose of the studies. The discussion about the interdependence between the values of different aromaticity indices applied to neutral and charged systems in singlet and triplet states is also included. This journal is © the Owner Societies 2011

  1. 1,3-Diphenylisobenzofuran: a Model Chromophore for Singlet Fission

    Czech Academy of Sciences Publication Activity Database

    Johnson, J. C.; Michl, Josef

    2017-01-01

    Roč. 375, č. 5 (2017), č. článku 80. ISSN 2365-0869 R&D Projects: GA ČR GA15-19143S Institutional support: RVO:61388963 Keywords : 1,3-diphenylisobenzofuran * photophysics * solar energy * singlet fission * covalent dimers Subject RIV: CF - Physical ; Theoretical Chemistry OBOR OECD: Physical chemistry Impact factor: 4.033, year: 2016

  2. Status of the scalar singlet dark matter model

    Energy Technology Data Exchange (ETDEWEB)

    Athron, Peter; Balazs, Csaba [Monash University, School of Physics and Astronomy, Melbourne, VIC (Australia); Australian Research Council Centre of Excellence for Particle Physics at the Tera-scale (Australia); Bringmann, Torsten; Dal, Lars A.; Krislock, Abram; Raklev, Are [University of Oslo, Department of Physics, Oslo (Norway); Buckley, Andy [University of Glasgow, SUPA, School of Physics and Astronomy, Glasgow (United Kingdom); Chrzaszcz, Marcin [Universitaet Zuerich, Physik-Institut, Zurich (Switzerland); Polish Academy of Sciences, H. Niewodniczanski Institute of Nuclear Physics, Krakow (Poland); Conrad, Jan; Edsjoe, Joakim; Farmer, Ben [AlbaNova University Centre, Oskar Klein Centre for Cosmoparticle Physics, Stockholm (Sweden); Stockholm University, Department of Physics, Stockholm (Sweden); Cornell, Jonathan M. [McGill University, Department of Physics, Montreal, QC (Canada); Jackson, Paul; White, Martin [Australian Research Council Centre of Excellence for Particle Physics at the Tera-scale (Australia); University of Adelaide, Department of Physics, Adelaide, SA (Australia); Kahlhoefer, Felix [DESY, Hamburg (Germany); Kvellestad, Anders; Savage, Christopher [NORDITA, Stockholm (Sweden); McKay, James; Scott, Pat [Imperial College London, Department of Physics, Blackett Laboratory, London (United Kingdom); Mahmoudi, Farvah [Univ. Lyon, Univ. Lyon 1, ENS de Lyon, CNRS, Centre de Recherche Astrophysique de Lyon UMR5574, Saint-Genis-Laval (France); CERN, Theoretical Physics Department, Geneva (Switzerland); Martinez, Gregory D. [University of California, Physics and Astronomy Department, Los Angeles, CA (United States); Putze, Antje [LAPTh, Universite de Savoie, CNRS, Annecy-le-Vieux (France); Rogan, Christopher [Harvard University, Department of Physics, Cambridge, MA (United States); Saavedra, Aldo [Australian Research Council Centre of Excellence for Particle Physics at the Tera-scale (Australia); The University of Sydney, Centre for Translational Data Science, Faculty of Engineering and Information Technologies, School of Physics, Sydney, NSW (Australia); Serra, Nicola [Universitaet Zuerich, Physik-Institut, Zurich (Switzerland); Weniger, Christoph [University of Amsterdam, GRAPPA, Institute of Physics, Amsterdam (Netherlands); Collaboration: The GAMBIT Collaboration

    2017-08-15

    One of the simplest viable models for dark matter is an additional neutral scalar, stabilised by a Z{sub 2} symmetry. Using the GAMBIT package and combining results from four independent samplers, we present Bayesian and frequentist global fits of this model. We vary the singlet mass and coupling along with 13 nuisance parameters, including nuclear uncertainties relevant for direct detection, the local dark matter density, and selected quark masses and couplings. We include the dark matter relic density measured by Planck, direct searches with LUX, PandaX, SuperCDMS and XENON100, limits on invisible Higgs decays from the Large Hadron Collider, searches for high-energy neutrinos from dark matter annihilation in the Sun with IceCube, and searches for gamma rays from annihilation in dwarf galaxies with the Fermi-LAT. Viable solutions remain at couplings of order unity, for singlet masses between the Higgs mass and about 300 GeV, and at masses above ∝ 1 TeV. Only in the latter case can the scalar singlet constitute all of dark matter. Frequentist analysis shows that the low-mass resonance region, where the singlet is about half the mass of the Higgs, can also account for all of dark matter, and remains viable. However, Bayesian considerations show this region to be rather fine-tuned. (orig.)

  3. Generation of deviation parameters for amino acid singlets, doublets ...

    Indian Academy of Sciences (India)

    We present a new method, secondary structure prediction by deviation parameter (SSPDP) for predicting the secondary structure of proteins from amino acid sequence. Deviation parameters (DP) for amino acid singlets, doublets and triplets were computed with respect to secondary structural elements of proteins based on ...

  4. Singlet oxygenation in microemulsion catalysed by vanadium chloroperoxidase

    NARCIS (Netherlands)

    Renirie, R.; Pierlot, C.; Wever, R.; Aubry, J.-M.

    2009-01-01

    Non-ionic microemulsions compatible with the enzyme vanadium chloroperoxidase were designed to perform singlet oxygenation of apolar substrates. The media were based on mono- and polydisperse ethoxylated fatty alcohols (CiEj). octane and aqueous buffer. "Fish" diagrams were determined to identify

  5. Flavor-singlet spectrum in multi-flavor QCD

    Science.gov (United States)

    Aoki, Yasumichi; Aoyama, Tatsumi; Bennett, Ed; Kurachi, Masafumi; Maskawa, Toshihide; Miura, Kohtaroh; Nagai, Kei-ichi; Ohki, Hiroshi; Rinaldi, Enrico; Shibata, Akihiro; Yamawaki, Koichi; Yamazaki, Takeshi

    2018-03-01

    Studying SU(3) gauge theories with increasing number of light fermions is relevant both for understanding the strong dynamics of QCD and for constructing strongly interacting extensions of the Standard Model (e.g. UV completions of composite Higgs models). In order to contrast these many-flavors strongly interacting theories with QCD, we study the flavor-singlet spectrum as an interesting probe. In fact, some composite Higgs models require the Higgs boson to be the lightest flavor-singlet scalar in the spectrum of a strongly interacting new sector with a well defined hierarchy with the rest of the states. Moreover, introducing many light flavors at fixed number of colors can influence the dynamics of the lightest flavor-singlet pseudoscalar. We present the on-going study of these flavor-singlet channels using multiple interpolating operators on high-statistics ensembles generated by the LatKMI collaboration and we compare results with available data obtained by the Lattice Strong Dynamics collaboration. For the theory with 8 flavors, the two collaborations have generated configurations that complement each others with the aim to tackle the massless limit using the largest possible volumes.

  6. Flavor-singlet spectrum in multi-flavor QCD

    Energy Technology Data Exchange (ETDEWEB)

    Aoki, Yasamichi; Rinaldi, Enrico

    2017-06-18

    Studying SU(3) gauge theories with increasing number of light fermions is relevant both for understanding the strong dynamics of QCD and for constructing strongly interacting extensions of the Standard Model (e.g. UV completions of composite Higgs models). In order to contrast these many-flavors strongly interacting theories with QCD, we study the flavor-singlet spectrum as an interesting probe. In fact, some composite Higgs models require the Higgs boson to be the lightest flavor-singlet scalar in the spectrum of a strongly interacting new sector with a well defined hierarchy with the rest of the states. Moreover, introducing many light flavors at fixed number of colors can influence the dynamics of the lightest flavor-singlet pseudoscalar. We present the on-going study of these flavor-singlet channels using multiple interpolating operators on high-statistics ensembles generated by the LatKMI collaboration and we compare results with available data obtained by the Lattice Strong Dynamics collaboration. For the theory with 8 flavors, the two collaborations have generated configurations that complement each others with the aim to tackle the massless limit using the largest possible volumes.

  7. Label-free electrochemical detection of singlet oxygen protein damage

    Czech Academy of Sciences Publication Activity Database

    Vargová, Veronika; Gimenez, R.E.; Černocká, Hana; Trujillo, D.C.; Tulli, F.; Zanini, V.I.P.; Paleček, Emil; Borsarelli, C.D.; Ostatná, Veronika

    2016-01-01

    Roč. 187, JAN 2016 (2016), s. 662-669 ISSN 0013-4686 R&D Projects: GA ČR GA13-00956S Institutional support: RVO:68081707 Keywords : singlet oxygen protein damage * surface-attached protein stability * mercury and carbon electrodes Subject RIV: BO - Biophysics Impact factor: 4.798, year: 2016

  8. Status of the scalar singlet dark matter model

    Science.gov (United States)

    Athron, Peter; Balázs, Csaba; Bringmann, Torsten; Buckley, Andy; Chrząszcz, Marcin; Conrad, Jan; Cornell, Jonathan M.; Dal, Lars A.; Edsjö, Joakim; Farmer, Ben; Jackson, Paul; Kahlhoefer, Felix; Krislock, Abram; Kvellestad, Anders; McKay, James; Mahmoudi, Farvah; Martinez, Gregory D.; Putze, Antje; Raklev, Are; Rogan, Christopher; Saavedra, Aldo; Savage, Christopher; Scott, Pat; Serra, Nicola; Weniger, Christoph; White, Martin

    2017-08-01

    One of the simplest viable models for dark matter is an additional neutral scalar, stabilised by a Z_2 symmetry. Using the GAMBIT package and combining results from four independent samplers, we present Bayesian and frequentist global fits of this model. We vary the singlet mass and coupling along with 13 nuisance parameters, including nuclear uncertainties relevant for direct detection, the local dark matter density, and selected quark masses and couplings. We include the dark matter relic density measured by Planck, direct searches with LUX, PandaX, SuperCDMS and XENON100, limits on invisible Higgs decays from the Large Hadron Collider, searches for high-energy neutrinos from dark matter annihilation in the Sun with IceCube, and searches for gamma rays from annihilation in dwarf galaxies with the Fermi-LAT. Viable solutions remain at couplings of order unity, for singlet masses between the Higgs mass and about 300 GeV, and at masses above ˜ 1 TeV. Only in the latter case can the scalar singlet constitute all of dark matter. Frequentist analysis shows that the low-mass resonance region, where the singlet is about half the mass of the Higgs, can also account for all of dark matter, and remains viable. However, Bayesian considerations show this region to be rather fine-tuned.

  9. Singlet-triplet annihilation in single LHCII complexes

    NARCIS (Netherlands)

    Gruber, J.M.; Chmeliov, J.; Kruger, T.P.J.; Valkunas, L.; van Grondelle, R.

    2015-01-01

    In light harvesting complex II (LHCII) of higher plants and green algae, carotenoids (Cars) have an important function to quench chlorophyll (Chl) triplet states and therefore avoid the production of harmful singlet oxygen. The resulting Car triplet states lead to a non-linear self-quenching

  10. The transition to electronic communications networks in the secondary treasury market

    OpenAIRE

    Bruce Mizrach; Christopher J. Neely

    2006-01-01

    This article reviews the history of the recent shift to electronic trading in equity, foreign exchange, and fixed-income markets. The authors analyze a new data set: the eSpeed electronic Treasury network. They contrast the market microstructure of the eSpeed trading platform with the traditional voice-assisted networks that report through GovPX. The electronic market (eSpeed) has greater volume, smaller spreads, and a lower estimated trade impact than the voice market (GovPX). ; Appeared ear...

  11. Sea quark matrix elements and flavor singlet spectroscopy on the lattice

    International Nuclear Information System (INIS)

    Lagae, J.F.

    1996-01-01

    I summarize the results of three recent lattice studies which use stochastic estimator techniques in order to investigate the flavor singlet dynamics in QCD. These include a measurement of the pion-nucleon σ-term, the computation of the flavor singlet axial coupling constant of the nucleon and a determination of flavor singlet meson screening lengths in finite temperature QCD

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

    Science.gov (United States)

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

    2018-05-01

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

  13. Comparison of electron and ion irradiation effects on order-disorder transition in Ni4Mo

    International Nuclear Information System (INIS)

    Banerjee, S.; Sundararaman, M.

    1996-01-01

    The effects of radiation damage in metals and alloys caused by electron and heavy ion beams are quite distinct from the consideration of cascade formation. Microstructural changes occurring with progressive dose of irradiation under cascade forming heavy ion irradiation and under electron irradiation have been systematically studied in Ni 4 Mo in the temperature range of 300 to 1050 K. The ordering transformation in this alloy can be used in understanding the fundamental processes of radiation damage. Conversely, radiation experiments provide an insight into the ordering mechanisms. The ordering in this alloy is governed by a competition between a second order and a first order ordering process. Steady state structures developed at different temperatures have been characterised by electron diffraction and imaging. The steady state diagrams are constructed and compared for both electron and ion irradiation. The essential difference between the nature of cascade forming and non-cascade forming irradiation on the order-disorder transformation has been discussed. (orig.)

  14. An investigation of the reflection of low energy electrons from the surfaces of layered transition metal dichalcogenides

    International Nuclear Information System (INIS)

    Smith, A.E.; Mohamed, M.H.; Wohlenberg, T.; Johnson, E.; Chadderton, L.T.; Moeller, P.J.

    1980-01-01

    Experimental measurements, using the total current spectroscopy (TCS) technique, on the energy dependence of the reflection of low energy electrons from clean surfaces of layered transition metal dichalcogenides are reported for the molybdenum semiconductor compounds 2H-MoS 2 and 2H-MoSe 2 . A simple model calculation involving both elastic and inelastic scattering is presented and correspondence established with the experimental spectra. In this picture information on the electronic band structure of the materials can then be extracted from the single particle component of the inelastic scattering. The model is extended to show that a feature in the 2H-MoS 2 experimental spectrum may be attributed to the excitation of an intermediate plasmon. (Auth.)

  15. Phase transformation in multiferroic Bi5Ti3FeO15 ceramics by temperature-dependent ellipsometric and Raman spectra: An interband electronic transition evidence

    Science.gov (United States)

    Jiang, P. P.; Duan, Z. H.; Xu, L. P.; Zhang, X. L.; Li, Y. W.; Hu, Z. G.; Chu, J. H.

    2014-02-01

    Thermal evolution and an intermediate phase between ferroelectric orthorhombic and paraelectric tetragonal phase of multiferroic Bi5Ti3FeO15 ceramic have been investigated by temperature-dependent spectroscopic ellipsometry and Raman scattering. Dielectric functions and interband transitions extracted from the standard critical-point model show two dramatic anomalies in the temperature range of 200-873 K. It was found that the anomalous temperature dependence of electronic transition energies and Raman mode frequencies around 800 K can be ascribed to intermediate phase transformation. Moreover, the disappearance of electronic transition around 3 eV at 590 K is associated with the conductive property.

  16. Fluorescence behavior and singlet oxygen generating abilities of aluminum phthalocyanine in the presence of anisotropic gold nanoparticles

    Energy Technology Data Exchange (ETDEWEB)

    Mthethwa, Thandekile; Nyokong, Tebello, E-mail: t.nyokong@ru.ac.za

    2015-01-15

    Gold nanoparticles (spheres, rods and bipyramids) were synthesized. The nanocrystals were characterized by UV–visible spectrometry, transmission electron microscopy (TEM) and X-ray diffractometry (XRD). The as prepared gold nanoparticles were then conjugated to a quaternized 2,(3)-tetra [2-(dimethylamino) ethanethio] substituted Al(OH) phthalocyanine (complex 1). The conjugation of phthalocyanines with gold nanoparticles resulted in a decrease in the fluorescence quantum yields and lifetimes. Conversely, an increase in the singlet oxygen quantum yields was observed for the conjugated complex 1 in the presence of AuNPs. - Highlights: • Gold nanoparticles (spheres, rods and bipyramids) were synthesized. • Gold nanoparticles were then conjugated to a quaternized ClAl phthalocyanine. • Conjugation of phthalocyanines with gold nanoparticles resulted in a decrease in the fluorescence quantum yields. • An increase in the singlet oxygen quantum yields was observed for the phthalocyanine in the presence of nanoparticles.

  17. Phase control of the probability of electronic transitions in the non-perturbative laser field intensity

    International Nuclear Information System (INIS)

    Yokoyama, Keiichi; Sugita, Akihiro; Yamada, Hidetaka; Teranishi, Yoshiaki; Yokoyama, Atsushi

    2007-01-01

    A preparatory study on the quantum control of the selective transition K(4S 1/2 ) → K(4P J ) (J=1/2, 3/2) in intense laser field is reported. To generate high average power femtosecond laser pulses with enough field intensity, a Ti:Sapphire regenerative amplifier system with a repetition rate of 1 kHz is constructed. The bandwidth and pulse energy are shown to qualify the required values for the completely selective transition with 100% population inversion. A preliminary experiment of the selective excitation shows that the fringe pattern formed by a phase related pulse pair depends on the laser intensity, indicating that the perturbative behavior of the excitation probabilities is not valid any more and the laser intensity reaches a non-perturbative region. (author)

  18. Electron affinity and excited states of methylglyoxal

    Science.gov (United States)

    Dauletyarov, Yerbolat; Dixon, Andrew R.; Wallace, Adam A.; Sanov, Andrei

    2017-07-01

    Using photoelectron imaging spectroscopy, we characterized the anion of methylglyoxal (X2A″ electronic state) and three lowest electronic states of the neutral methylglyoxal molecule: the closed-shell singlet ground state (X1A'), the lowest triplet state (a3A″), and the open-shell singlet state (A1A″). The adiabatic electron affinity (EA) of the ground state, EA(X1A') = 0.87(1) eV, spectroscopically determined for the first time, compares to 1.10(2) eV for unsubstituted glyoxal. The EAs (adiabatic attachment energies) of two excited states of methylglyoxal were also determined: EA(a3A″) = 3.27(2) eV and EA(A1A″) = 3.614(9) eV. The photodetachment of the anion to each of these two states produces the neutral species near the respective structural equilibria; hence, the a3A″ ← X2A″ and A1A″ ← X2A″ photodetachment transitions are dominated by intense peaks at their respective origins. The lowest-energy photodetachment transition, on the other hand, involves significant geometry relaxation in the X1A' state, which corresponds to a 60° internal rotation of the methyl group, compared to the anion structure. Accordingly, the X1A' ← X2A″ transition is characterized as a broad, congested band, whose vertical detachment energy, VDE = 1.20(4) eV, significantly exceeds the adiabatic EA. The experimental results are in excellent agreement with the ab initio predictions using several equation-of-motion methodologies, combined with coupled-cluster theory.

  19. Electronic structures and superconductivity in LuTE2Si2 phases (TE = d-electron transition metal)

    Science.gov (United States)

    Samsel-Czekała, M.; Chajewski, G.; Wiśniewski, P.; Romanova, T.; Hackemer, A.; Gorzelniak, R.; Pikul, A. P.; Kaczorowski, D.

    2018-05-01

    In the course of our search for unconventional superconductors amidst the 1:2:2 phases, we have re-investigated the LuTE2Si2 compounds with TE = Fe, Co, Ni, Ru, Pd and Pt. In this paper, we present the results of our fully relativistic ab initio calculations of the band structures, performed using the full-potential local-orbital code. The theoretical data are supplemented by the results of low-temperature electrical transport and specific heat measurements performed down to 0.35 K. All the materials studied but LuPt2Si2 crystallize with the body-centered tetragonal ThCr2Si2-type structure (space group I4/mmm). Their Fermi surfaces exhibit a three-dimensional multi-band character. In turn, the Pt-bearing compound adopts the primitive tetragonal CaBe2Ge2-type structure (space group P4/nmm), and its Fermi surface consists of predominantly quasi-two-dimensional sheets. Bulk superconductivity was found only in LuPd2Si2 and LuPt2Si2 (independent of the structure type and dimensionality of the Fermi surface). The key superconducting characteristics indicate a fully-gapped BCS type character. Though the electronic structure of LuFe2Si2 closely resembles that of the unconventional superconductor YFe2Ge2, this Lu-based silicide exhibits neither superconductivity nor spin fluctuations at least down to 0.35 K.

  20. On the intramolecular proton transfer of 3-hydroxyflavone in the first singlet excited state: A theoretical study

    International Nuclear Information System (INIS)

    Casadesus, Ricard; Vendrell, Oriol; Moreno, Miquel; Lluch, Jose M.; Morokuma, Keiji

    2006-01-01

    The intramolecular proton-transfer reaction in 3-hydroxyflavone (3HF) is theoretically studied both in the ground (S 0 ) and first singlet excited (S 1 ) electronic states. In S 0 the proton-transfer reaction is shown to be quite unfavorable at the DFT (B3LYP) level. However, the back proton transfer is found to be a feasible process with a small energy barrier, both results being in qualitative agreement with known experimental facts. Different theoretical levels are considered and compared for S 1 . The ab initio configuration interaction singles (CIS) method overestimates the energy of S 1 and give too high energy barriers for the proton-transfer reaction. The complete active space SCF (CASSCF) method gives a more reasonable value but the inclusion of the dynamical correlation through second-order perturbation theory (CASPT2) upon CASSCF geometries or the use of the time-dependent DFT (TDDFT) method upon CIS geometries gives a barrierless process. Optimization of geometries (minima and transition-state structures) at the TDDFT level leads to a small but non-negligible energy barrier for the proton-transfer reaction in S 1 and global energies that fit quite well with the known experimental (spectroscopic and femtochemistry) data. Finally the effect of a polar environment is analyzed through a continuum model, which gives only a small difference from the previous gas-phase results. This points out that the remarkable changes in the photochemistry of 3HF observed experimentally are not to be solely attributed to the polarity of the surrounding media

  1. On the intramolecular proton transfer of 3-hydroxyflavone in the first singlet excited state: A theoretical study

    Energy Technology Data Exchange (ETDEWEB)

    Casadesus, Ricard [Departament de Quimica, Universitat Autonoma de Barcelona, 08193 Bellaterra, Barcelona (Spain); Cherry L. Emerson Center for Scientific Computation and Department of Chemistry, Emory University, Atlanta, GA 30322 (United States); Vendrell, Oriol [Departament de Quimica, Universitat Autonoma de Barcelona, 08193 Bellaterra, Barcelona (Spain); Moreno, Miquel [Departament de Quimica, Universitat Autonoma de Barcelona, 08193 Bellaterra, Barcelona (Spain)], E-mail: mmf@klingon.uab.es; Lluch, Jose M. [Departament de Quimica, Universitat Autonoma de Barcelona, 08193 Bellaterra, Barcelona (Spain); Morokuma, Keiji [Cherry L. Emerson Center for Scientific Computation and Department of Chemistry, Emory University, Atlanta, GA 30322 (United States)

    2006-06-20

    The intramolecular proton-transfer reaction in 3-hydroxyflavone (3HF) is theoretically studied both in the ground (S{sub 0}) and first singlet excited (S{sub 1}) electronic states. In S{sub 0} the proton-transfer reaction is shown to be quite unfavorable at the DFT (B3LYP) level. However, the back proton transfer is found to be a feasible process with a small energy barrier, both results being in qualitative agreement with known experimental facts. Different theoretical levels are considered and compared for S{sub 1}. The ab initio configuration interaction singles (CIS) method overestimates the energy of S{sub 1} and give too high energy barriers for the proton-transfer reaction. The complete active space SCF (CASSCF) method gives a more reasonable value but the inclusion of the dynamical correlation through second-order perturbation theory (CASPT2) upon CASSCF geometries or the use of the time-dependent DFT (TDDFT) method upon CIS geometries gives a barrierless process. Optimization of geometries (minima and transition-state structures) at the TDDFT level leads to a small but non-negligible energy barrier for the proton-transfer reaction in S{sub 1} and global energies that fit quite well with the known experimental (spectroscopic and femtochemistry) data. Finally the effect of a polar environment is analyzed through a continuum model, which gives only a small difference from the previous gas-phase results. This points out that the remarkable changes in the photochemistry of 3HF observed experimentally are not to be solely attributed to the polarity of the surrounding media.

  2. Influence of polarization potential on probabilities of free-free transitions of electrons

    International Nuclear Information System (INIS)

    Dobrolyubov, N.Yu.; Kukin, V.D.; Rostovskij, V.S.

    1997-01-01

    The method for calculating the matrix element of electrical dipole transition between the continuos spectrum states with an account of existence of coulomb and polarization potentials in the atom external area is considered. The recurrent of formulae, enabling the calculation of contribution to the matrix element from integrals over the area outside the atom with application of values of radial wave functions and their first derivatives at the boundary, are obtained

  3. Electron microscopy observations of helium bubble-void transition effects in nimonic PE16 alloys

    International Nuclear Information System (INIS)

    Mazey, D.J.; Nelson, R.S.

    1980-01-01

    High-nickel alloys based on the Nimonic PE16 composition have been injected at temperatures of 525 0 C and 625 0 C with 1000 ppm helium to produce a high gas-bubble concentration and subsequently irradiated with 36 MeV nickel ions. Extensive heterogeneous nucleation of bubbles is observed on faulted interstitial loops and dislocations. Evidence is found in standard PE16 alloy for bimodal bubble plus void distributions which persist during nickel-ion irradiation to 30 and 60 dpa at 625 0 C and result in a low void volume swelling of approximately 1%. The observations can be correlated with the critical bubble/void transition radius which is calculated from theory to be approximately 4.4 nm. Pre-injection of helium into a 'matrix' PE16 (low Si, Ti and Al) alloy produced an initial bubble population whose average size was above the calculated transition radius such that all bubbles eventually grew as voids during subsequent nickel-ion irradiation up to 60 dpa at 625 0 C where the void volume swelling reached approximately 12%. The observations are discussed briefly and related to theoretical predictions of the bubble/void transition radius. (author)

  4. 4-spin plaquette singlet state in the Shastry-Sutherland compound SrCu2(BO3)2

    Science.gov (United States)

    Zayed, M. E.; Rüegg, Ch.; Larrea J., J.; Läuchli, A. M.; Panagopoulos, C.; Saxena, S. S.; Ellerby, M.; McMorrow, D. F.; Strässle, Th.; Klotz, S.; Hamel, G.; Sadykov, R. A.; Pomjakushin, V.; Boehm, M.; Jiménez-Ruiz, M.; Schneidewind, A.; Pomjakushina, E.; Stingaciu, M.; Conder, K.; Rønnow, H. M.

    2017-10-01

    The study of interacting spin systems is of fundamental importance for modern condensed-matter physics. On frustrated lattices, magnetic exchange interactions cannot be simultaneously satisfied, and often give rise to competing exotic ground states. The frustrated two-dimensional Shastry-Sutherland lattice realized by SrCu2(BO3)2 (refs ,) is an important test case for our understanding of quantum magnetism. It was constructed to have an exactly solvable 2-spin dimer singlet ground state within a certain range of exchange parameters and frustration. While the exact dimer state and the antiferromagnetic order at both ends of the phase diagram are well known, the ground state and spin correlations in the intermediate frustration range have been widely debated. We report here the first experimental identification of the conjectured plaquette singlet intermediate phase in SrCu2(BO3)2. It is observed by inelastic neutron scattering after pressure tuning to 21.5 kbar. This gapped singlet state leads to a transition to long-range antiferromagnetic order above 40 kbar, consistent with the existence of a deconfined quantum critical point.

  5. Application of positron-electron annihilation method for determination of dislocation splitting width in d-transition metals

    International Nuclear Information System (INIS)

    Dekhtyar, A.I.; Kozyrskij, G.Ya.; Kononenko, V.A.

    1978-01-01

    A method for the study of the dislocation structure in d-transition metals with the application of experimental data on annihilation of electron-positron pairs is suggested. The method is based on finding the density of partially collectivized d- electrons using the technique of expanding the angular distribution of the positron-electron annihilation. In the wave vectors space, the concept of a pseudosphere was introduced, whose radius k'sub(F) is determined by the number of d-electrons. It was assumed that k'sub(F) is a parameter of the potential of effective atomic interaction in d-metals. The interaction energy between nuclei of partial dislocations was accounted for as an oscillating potential between parallel atom rows. Such a consideration makes it possible to correct the position of a partial dislocation in the neighbourhood of a wide minimum of interaction energy. The possibilities of the method for determining the splitting width of edge dislocations in various d-metals and their alloys (Mo, Ni, Fe, Nb) is shown. Using pure and doped Ni, the decrease of the packing defect energy was traced with the increase of Al content

  6. Analysis of the electronic structures of 3d transition metals doped CuGaS2 based on DFT calculations

    International Nuclear Information System (INIS)

    Zhao Zongyan; Zhou Dacheng; Yi Juan

    2014-01-01

    3d transition metals doped CuGaS 2 are considered as possible absorbing material candidates for intermediated band thin film solar cells. The electronic structure and optical properties of 3d transition metals doped CuGaS 2 are investigated by using density functional theory calculations with the GGA + U method in the present work. The doping with 3d transition metals does not obviously change the crystal structure, band gap, and optical absorption edge of the CuGaS 2 host. However, in the case of CuGa 1−x TM x S 2 (TM = Ti, V, Cr, Fe, and Ni), there is at least one distinct isolated impurity energy level in the band gap, and the optical absorption is enhanced in the ultraviolet-light region. Therefore, these materials are ideal absorber material candidates for intermediated band thin film solar cells. The calculated results are very well consistent with experimental observations, and could better explain them. (semiconductor materials)

  7. Low-lying electronic states of the OH radical: potential energy curves, dipole moment functions, and transition probabilities

    Energy Technology Data Exchange (ETDEWEB)

    Qin, X.; Zhang, S. D. [Qufu Normal University, Qufu (China)

    2014-12-15

    The six doublet and the two quartet electronic states ({sup 2}Σ{sup +}(2), {sup 2}Σ{sup -}, {sup 2}Π(2), {sup 2}Δ, {sup 4}Σ{sup -}, and {sup 4}Π) of the OH radical have been studied using the multi-reference configuration interaction (MRCI) method where the Davidson correction, core-valence interaction and relativistic effect are considered with large basis sets of aug-cc-pv5z, aug-cc-pcv5z, and cc-pv5z-DK, respectively. Potential energy curves (PECs) and dipole moment functions are also calculated for these states for internuclear distances ranging from 0.05 nm to 0.80 nm. All possible vibrational levels and rotational constants for the bound state X{sup 2}Π and A{sup 2}Σ{sup +} of OH are predicted by numerical solving the radial Schroedinger equation through the Level program, and spectroscopic parameters, which are in good agreements with experimental results, are obtained. Transition dipole moments between the ground state X{sup 2}Π and other excited states are also computed using MRCI, and the transition probability, lifetime, and Franck-Condon factors for the A{sup 2}Σ{sup +} - X{sup 2}Π transition are discussed and compared with existing experimental values.

  8. Improving Care Transitions Management: Examining the Role of Accountable Care Organization Participation and Expanded Electronic Health Record Functionality.

    Science.gov (United States)

    Huber, Thomas P; Shortell, Stephen M; Rodriguez, Hector P

    2017-08-01

    Examine the extent to which physician organization participation in an accountable care organization (ACO) and electronic health record (EHR) functionality are associated with greater adoption of care transition management (CTM) processes. A total of 1,398 physician organizations from the third National Study of Physician Organization survey (NSPO3), a nationally representative sample of medical practices in the United States (January 2012-May 2013). We used data from the third National Study of Physician Organization survey (NSPO3) to assess medical practice characteristics, including CTM processes, ACO participation, EHR functionality, practice type, organization size, ownership, public reporting, and pay-for-performance participation. Multivariate linear regression models estimated the extent to which ACO participation and EHR functionality were associated with greater CTM capabilities, controlling for practice size, ownership, public reporting, and pay-for-performance participation. Approximately half (52.4 percent) of medical practices had a formal program for managing care transitions in place. In adjusted analyses, ACO participation (p risk-bearing arrangements across the country may improve the management of care transitions by physician organizations. © Health Research and Educational Trust.

  9. Electron beam bunch length characterizations using incoherent and coherent transition radiation on the APS SASE FEL project

    CERN Document Server

    Lumpkin, Alex H; Berg, W J; Lewellen, J W; Sereno, N S; Happek, U

    2000-01-01

    The Advanced Photon Source (APS) injector linac has been reconfigured with a low-emittance RF thermionic gun and a photocathode (PC) RF gun to support self-amplified spontaneous emission (SASE) free-electron laser (FEL) experiments. One of the most critical parameters for optimizing SASE performance (gain length) is the electron beam peak current, which requires a charge measurement and a bunch length measurement capability. We report here initial measurements of the latter using both incoherent optical transition radiation (OTR) and coherent transition radiation (CTR). A visible light Hamamatsu C5680 synchroscan streak camera was used to measure the thermionic RF gun beam's bunch length (sigma approx 2-3 ps) via OTR generated by the beam at 220 MeV and 200 mA macropulse average current. In addition, a CTR monitor (Michelson Interferometer) based on a Golay cell as the far-infrared (FIR) detector has been installed at the 40-MeV station in the beamline. Initial observations of CTR signal strength variation wi...

  10. Plural three-wave resonances of space charge wave harmonics in transit section of klystron-type two-stream FEL with helical electron beam

    DEFF Research Database (Denmark)

    Lysenko, Alexander; Volk, Iurii; Serozhko, Anastasia

    2017-01-01

    We have carried out the research of plural three-wave resonances of space charge wave (SCW) harmonics in the transit section of the klystron type two-stream superheterodyne free-electron laser (TSFEL) with helical electron beam in cubic non-linear approximation. We have found out that two...

  11. Electronic and magnetic properties of 1T-HfS{sub 2} by doping transition-metal atoms

    Energy Technology Data Exchange (ETDEWEB)

    Zhao, Xu, E-mail: zhaoxu@htu.cn [College of Physics and Electronic Engineering, Henan Normal University, Xinxiang, Henan 453007 (China); Wang, Tianxing; Wang, Guangtao [College of Physics and Electronic Engineering, Henan Normal University, Xinxiang, Henan 453007 (China); Dai, Xianqi [College of Physics and Electronic Engineering, Henan Normal University, Xinxiang, Henan 453007 (China); Department of Physics, Zhengzhou Normal University, Zhengzhou, Henan 450044 (China); Xia, Congxin [College of Physics and Electronic Engineering, Henan Normal University, Xinxiang, Henan 453007 (China); Yang, Lin [School of Chemistry and Chemical Engineering, Henan Normal University, Xinxiang 453007 (China)

    2016-10-15

    Highlights: • Pristine 1T-HfS{sub 2} is a semiconductor with indirect gaps of 1.250 eV • Magnetism can be observed for V, Cr, Mn, Fe, Co, and Cu doping. • Strong p–d hybridization was found between TM 3d orbitals and S 3p orbitals. • V-doped 1T-HfS{sub 2} is ideal for spin injection. - Abstract: We explored the electronic and magnetic properties of 1T-HfS{sub 2} doped by transition metal (TM) atom using the first-principles calculation. We doped the transition metal atoms from the IIIB to VIB groups in nonmagnetic 1T-HfS{sub 2}. Numerical results show that the pristine 1T-HfS{sub 2} is a semiconductor with indirect gaps of 1.250 eV. Magnetism can be observed for V, Cr, Mn, Fe, Co, and Cu doping. The polarized charges mainly arise from the localized 3d electrons of the TM atom. The strong p–d hybridization was found between the 3d orbitals of TM and 3p orbitals of S. The substituted 1T-HfS{sub 2} can be a metal, semiconductor or half-metal. Analysis of the band structure and magnetic properties indicates that TM-doped HfS{sub 2} (TM = V, Fe, Cu) are promising systems to explore two-dimensional diluted magnetic semiconductors. The formation energy calculations also indicate that it is energetically favorable and relatively easier to incorporate transition metal atom into the HfS{sub 2} under S-rich experimental conditions. In contrast, V-doped HfS{sub 2} has relatively wide half-metallic gap and low formation energy. So V-doped 1T-HfS{sub 2} is ideal for spin injection, which is important for application in semiconductor spintronics.

  12. Evolution of Electron Transport Chains During the Anaerobic to Aerobic Transition on Early Earth

    Science.gov (United States)

    Sepúlveda, R.; Ortiz, R.; Holmes, D. S.

    2015-12-01

    Sepulveda, R., Ortiz R. and Holmes DS. Center for Bioinformatics and Genome Biology, Fundacion Ciencia y Vida, and Facultad de Ciencias Biologicas, Universidad Andres Bello, Santiago, Chile.According to several models, life emerged on earth in an anoxic environment where oxygen was not available as a terminal electron acceptor for energy generating reactions. After the Great Oxidation Event (GOE) about 2.4 billion years ago, or perhaps even before the GOE, oxygen became the most widespread and efficient terminal electron acceptor and was accompanied by the evolution of a number of redox proteins that could deliver electrons to reduce oxygen to water. Where did these proteins come from? One hypothesis is that they evolved by the neofunctionalization of previously existing redox proteins that had been used in anaerobic conditions as terminal electron donors to reduce compounds such as perchlorate, nitric oxide or iron. We have used a number of bioinformatic tools to explore a large number of genomes looking for discernable signals of such redeployment of function. A Perl pipeline was designed to detect sequence similarity, conserved gene context, remote homology detection, identification of domains and functional evolution of electron carrier proteins from extreme acidophiles, including the small blue copper protein rusticyanin (involved in FeII oxidation), cytochrome oxidase subunit II and quinol-dependent nitric oxide reductase (qNOR). The protein folds and copper binding sites of rusticyanin are conserved in cytochrome oxidase aa3 subunit II, a protein complex that is responsible for the final passage of electrons to reduce oxygen. Therefore, we hypothesize that rusticyanin, cytochrome oxidase II and qNOR are evolutionarily related. Acknowledgments: Fondecyt 1130683.

  13. Measurement of Auger electron energies and intensities from muonic transitions in silver

    International Nuclear Information System (INIS)

    Callies, R.; Daniel, H.; Egidy, T. von; Hagn, H.; Hartmann, F.J.; Neumann, W.

    1983-01-01

    There is now general agreement that Coulomb capture of mesonic particles and deexcitation of the formed exotic atom must be accompanied by Auger electron emission. Auger electrons from a thin silver foil were counted by Si-pn-junction detectors with an extraordinarily thin dead layer. Lines could be resolved and intensity ratios determined. Two types of experiments were performed simultaneously, (I) with the slow-muon telescope in coincidence with any e - detector of the array and (II) as above but with an additional Ag X-ray coincidence from a Ge(Li) detector placed close to the target. (Auth.)

  14. Photoabsorption Spectrum and Optically Forbidden Transitions of Krypton by Electron Impact

    Institute of Scientific and Technical Information of China (English)

    苑震生; 朱林繁; 李文斌; 成华东; 徐克尊

    2002-01-01

    A high resolution fast electron energy loss spectrometer with multi-channel energy analysis was employed. The maxima just above the threshold 4p-1(2P1/2), which is regarded as a shape resonance, was obtained at 16.3 eV. The optically forbidden excitations of 4s electron were measured for the first time, and the energy positions are 23.75 eV(4s-15s), 25.66 eV (4s-16s/4d) and 26.60 eV(4s-17s/5d).

  15. The role of transition metal interfaces on the electronic transport in lithium–air batteries

    DEFF Research Database (Denmark)

    Chen, Jingzhe; Hummelshøj, Jens S.; Thygesen, Kristian Sommer

    2011-01-01

    Low electronic conduction is expected to be a main limiting factor in the performance of reversible lithium–air, Li–O2, batteries. Here, we apply density functional theory and non-equilibrium Green's function calculations to determine the electronic transport through lithium peroxide, Li2O2, formed...... at the cathode during battery discharge. We find the transport to depend on the orientation and lattice matching of the insulator–metal interface in the presence of Au and Pt catalysts. Bulk lithium vacancies are found to be available and mobile under battery charging conditions, and found to pin the Fermi level...

  16. Electronically excited states of chloroethylenes: Experiment and DFT calculations in comparison

    International Nuclear Information System (INIS)

    Khvostenko, O.G.

    2014-01-01

    Highlights: • B3LYP/6-311 + G(d,p) calculations of chloroethylenes molecules were performed. • Calculations were correlated with experiment on the molecules ground and excited states. • The general pattern of electron structure of chloroethylenes was obtained. • Necessity of this data for chloroethylenes negative ions study was noted. - Abstract: B3LYP/6-311 + G(d,p) calculations of ground and electronically excited states of ethylene, chloroethylene, 1,1-dichloroethylene, 1,2-dichloroethylene-cis, 1,2-dichloroethylene-trans trichloroethylene and tetrachloroethylene molecules have been performed. Molecular orbitals images and orbital correlation diagram are given. The calculation results for chloroethylenes electronically excited states were compared with experimental data from the energy-loss spectra obtained and generally considered previously by C.F. Koerting, K.N. Walzl and A. Kupperman. Several new additional triplet and singlet transitions were pointed out in these spectra considering the calculation results. The finding of the additional transitions was supported by the UV absorption spectrum of trichloroethylene recorded in big cuvette (10 cm), where the first three triplet and two low-intensive forbidden singlet transitions were registered. The first triplet of this compound was recorded to be at the same energy as was found with the energy-loss spectroscopy

  17. Electronically excited states of chloroethylenes: Experiment and DFT calculations in comparison

    Energy Technology Data Exchange (ETDEWEB)

    Khvostenko, O.G., E-mail: khv@mail.ru

    2014-08-15

    Highlights: • B3LYP/6-311 + G(d,p) calculations of chloroethylenes molecules were performed. • Calculations were correlated with experiment on the molecules ground and excited states. • The general pattern of electron structure of chloroethylenes was obtained. • Necessity of this data for chloroethylenes negative ions study was noted. - Abstract: B3LYP/6-311 + G(d,p) calculations of ground and electronically excited states of ethylene, chloroethylene, 1,1-dichloroethylene, 1,2-dichloroethylene-cis, 1,2-dichloroethylene-trans trichloroethylene and tetrachloroethylene molecules have been performed. Molecular orbitals images and orbital correlation diagram are given. The calculation results for chloroethylenes electronically excited states were compared with experimental data from the energy-loss spectra obtained and generally considered previously by C.F. Koerting, K.N. Walzl and A. Kupperman. Several new additional triplet and singlet transitions were pointed out in these spectra considering the calculation results. The finding of the additional transitions was supported by the UV absorption spectrum of trichloroethylene recorded in big cuvette (10 cm), where the first three triplet and two low-intensive forbidden singlet transitions were registered. The first triplet of this compound was recorded to be at the same energy as was found with the energy-loss spectroscopy.

  18. Effects of electron correlation, exchange, and relaxation on x-ray, Auger, and Coster-Kronig transitions

    International Nuclear Information System (INIS)

    Karim, K.R.

    1983-01-01

    The first topic deals with Auger and radiative deexcitation of highly stripped phosphorus atoms. X-ray wavelengths, Auger energies, and decay rates have been calculated for various states of the P 4+ ion, with configurations (1s 2 2s 2 2p 5 )3s3p, 3s3d, 3s 2 , 3p 2 , and 3d 2 . Intermediate coupling and configuration interaction have been taken into account. The energies and decay rates are found to be strongly affected by configuration interaction. The theoretical results are compared with recent observations in ion-atom collision experiments. Good agreement with measured spectra is found, and the calculations characterize a number of lines that had not previously been identified. The second topic relates to the effects of exchange, relaxation, and electron correlation on the L 1 -L 23 M 1 Coster-Kronig spectrum of argon. The present calculation leads to good agreement with experimental transition energies and removes some of the discrepancies in transition rates. The total calculated transition rates are still about a factor of two higher than the measured rates. Relaxation tends to minimize the differences between individual L 1 -L 23 M 1 ( 1 P) and L 1 -L 23 M 1 ( 3 P) transition rates. The initial- and final-ionic-configuration interaction reduces the total decay rate by approx.35%. Inclusion of complete relaxation increases the total rate, however, by approx.1.5% rather than reducing it, with respect to calculations without relaxation. The exchange interaction also increases this rate by approx.9%

  19. Kinetic and mechanisms of methanimine reactions with singlet and triplet molecular oxygen: Substituent and catalyst effects

    Science.gov (United States)

    Asgharzadeh, Somaie; Vahedpour, Morteza

    2018-06-01

    Methanimine reaction with O2 on singlet and triplet potential energy surfaces are investigated using B3PW91, M06-2X, MP2 and CCSD(T) methods. Thermodynamic and kinetic parameters are calculated at M06-2X method. The most favorable channel involves H-abstraction of CH2NH+O2 to the formation of HCN + H2O2 products via low level energy barrier. The catalytic effect of water molecule on HCN + H2O2 products pathway are investigated. Result shows that contribution of water molecule using complex formation with methanimine can decreases barrier energy of transition state and the reaction rate increases. Also, substituent effect of fluorine atom as deactivating group are investigated on the main reaction pathway.

  20. Liquid direct correlation function, singlet densities and the theory of freezing

    International Nuclear Information System (INIS)

    March, N.H.; Tosi, M.P.

    1981-04-01

    We have examined the solutions for the singlet density rho(r) in the hierarchical equation connecting rho(r) with the liquid direct correlation function c(r). In addition to the homogeneous solution rho(r)=rhosub(liquid), we exhibit a periodic solution which can co-exist with the liquid solution. If the defining equation for this is linearized, we recover the bifurcation condition of Lovett and Buff. We stress the difference between the two treatments as that between first and second-order transitions. It turns out that the treatment presented here leads to the same periodic density as that derived, using the hypernetted chain approximation, by Ramakrishnan and Yussouff in their theory of freezing. Invoking that approximation is shown thereby to be inessential. (author)