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Sample records for ab electronic tubes

  1. AB Electronic Tubes and Quasi-Superconductivity at Room Temperature

    Bolonkin, Alexander

    2008-01-01

    Author offers and researches a new idea - filling tubes by electronic gases. He shows: If the insulating envelope (cover) of the tube is charged positively, the electrons within the tube are not attracted to covering. Tube (as a whole) remains a neutral (uncharged) body. The electron gas in the tube has very low density and very high conductivity, close to superconductivity. If we take the density (pressure) of electron gas as equal to atmospheric pressure, the thickness of insulator film may be very small and the resulting tube is very light. Author shows the offered tubes can be applied to many technical fields. For example: (1) Transfer of energy over very long distance with very small electric losses. (2) Design of cheap high altitude electric lines without masts. (3) Transfer of energy from one continent to another continent through the ionosphere. (4) Transfer of a plasma beam (which can convey thrust and energy) from Earth surface to a space ship. (5) Observation of the sky by telescope without atmosph...

  2. Electron tube

    Suyama, Motohiro (Hamamatsu, JP); Fukasawa, Atsuhito (Hamamatsu, JP); Arisaka, Katsushi (Los Angeles, CA); Wang, Hanguo (North Hills, CA)

    2011-12-20

    An electron tube of the present invention includes: a vacuum vessel including a face plate portion made of synthetic silica and having a surface on which a photoelectric surface is provided, a stem portion arranged facing the photoelectric surface and made of synthetic silica, and a side tube portion having one end connected to the face plate portion and the other end connected to the stem portion and made of synthetic silica; a projection portion arranged in the vacuum vessel, extending from the stem portion toward the photoelectric surface, and made of synthetic silica; and an electron detector arranged on the projection portion, for detecting electrons from the photoelectric surface, and made of silicon.

  3. Electronic components, tubes and transistors

    Dummer, G W A

    1965-01-01

    Electronic Components, Tubes and Transistors aims to bridge the gap between the basic measurement theory of resistance, capacitance, and inductance and the practical application of electronic components in equipments. The more practical or usage aspect of electron tubes and semiconductors is given emphasis over theory. The essential characteristics of each main type of component, tube, and transistor are summarized. This book is comprised of six chapters and begins with a discussion on the essential characteristics in terms of the parameters usually required in choosing a resistor, including s

  4. Electron tubes for industrial applications

    Gellert, Bernd

    1994-05-01

    This report reviews research and development efforts within the last years for vacuum electron tubes, in particular power grid tubes for industrial applications. Physical and chemical effects are discussed that determine the performance of todays devices. Due to the progress made in the fundamental understanding of materials and newly developed processes the reliability and reproducibility of power grid tubes could be improved considerably. Modern computer controlled manufacturing methods ensure a high reproducibility of production and continuous quality certification according to ISO 9001 guarantees future high quality standards. Some typical applications of these tubes are given as an example.

  5. HF electronic tubes. Technologies, grid tubes and klystrons

    This article gives an overview of the basic technologies of electronic tubes: cathodes, electronic optics, vacuum and high voltage. Then the grid tubes, klystrons and inductive output tubes (IOT) are introduced. Content: 1 - context and classification; 2 - electronic tube technologies: cathodes, electronic optics, magnetic confinement (linear tubes), periodic permanent magnet (PPM) focussing, collectors, depressed collectors; 3 - vacuum technologies: vacuum quality, surface effects and interaction with electrostatic and RF fields, secondary emission, multipactor effect, thermo-electronic emission; 4 - grid tubes: operation of a triode, tetrodes, dynamic operation and classes of use, 'common grid' and 'common cathode' operation, ranges of utilisation and limitations, operation of a tetrode on unadjusted load, lifetime of a tetrode, uses of grid tubes; 5 - klystrons: operation, impact of space charge, multi-cavity klystrons, interaction efficiency, extended interaction klystrons, relation between interaction efficiency, perveance and efficiency, ranges of utilization and power limitations, multi-beam klystrons and sheet beam klystrons, operation on unadjusted load, klystron band pass and lifetime, uses; 6 - IOT: principle of operation, ranges of utilisation and limitations, interaction efficiency and depressed collector IOT, IOT lifetime and uses. (J.S.)

  6. Vacuum and the electron tube industry

    Redhead, P. A.

    2005-07-01

    The electron tube industry started with the patenting of the thermionic diode by John Ambrose Fleming in 1904. The vacuum technology used by the infant tube industry was copied from the existing incandescent lamp industry. The growing demands for electron tubes for the military in the first world war led to major improvements in pumps and processing methods. By the 1920s, mass production methods were developing to satisfy the demands for receiving tubes by the burgeoning radio industry. Further expansion in the 1930s and 1940s resulted in improvements in automatic equipment for pumping vacuum tubes leading to the massive production rates of electron tubes in the second world war and the following two decades. The demand for radar during the war resulted in the development of techniques for large-scale production of microwave tubes and CRTs, the latter technology being put to good use later in TV picture tube production. The commercial introduction of the transistor ended the massive demand for receiving tubes. This review concentrates on the vacuum technology developed for receiving tube production.

  7. Device for a replaceable sealed electron tube

    A patent is claimed for the invention of a replaceable sealed electron tube. The invention is to be applied in the field of the neutronography. The device consists of an electron tube containing permanent structures and elements that wear out and must be changed. In the proposed system, the gas containers and the elements to be replaced are put together in other to facilitate maintenance. The design, the characteristics and the operation of the invention are described

  8. Electron tube with transverse cyclotron interaction

    Chodorow, M.

    1985-04-23

    An electron-beam tube for generating high microwave power at high frequencies comprises a fast-wave circuit such as a hollow waveguide. The circuit wave has a component of electric field perpendicular to its propagation axis. This field interacts with motions of the electrons transverse to the axis, in particular cyclotron rotation in an axial magnetic field. The above features are common to the well-known ''gyrotrons''. In the inventive tube the fast-wave circuit has means for locking a linearly polarized transverse-electric mode to the orientation of a circuit member such as the ridge in a ridged waveguide. The member (ridge) rotates spirally with distance along the guide. The added periodicity permits interaction with a space harmonic of the circuit wave. The -1 harmonic has a dispersion characteristic which provides beam-wave interaction over a wider frequency range than is possible in prior-art tubes of the gyrotron type.

  9. Electron tube with transverse cyclotron interaction

    An electron-beam tube for generating high microwave power at high frequencies comprises a fast-wave circuit such as a hollow waveguide. The circuit wave has a component of electric field perpendicular to its propagation axis. This field interacts with motions of the electrons transverse to the axis, in particular cyclotron rotation in an axial magnetic field. The above features are common to the well-known ''gyrotrons''. In the inventive tube the fast-wave circuit has means for locking a linearly polarized transverse-electric mode to the orientation of a circuit member such as the ridge in a ridged waveguide. The member (ridge) rotates spirally with distance along the guide. The added periodicity permits interaction with a space harmonic of the circuit wave. The -1 harmonic has a dispersion characteristic which provides beam-wave interaction over a wider frequency range than is possible in prior-art tubes of the gyrotron type

  10. Classic and novel electromagnetic source. The High Power Electron Tube

    Electron tubes which generate and amplify radio waves relying on the motion of electrons in vacuum are developing in fields where large electric-power and microwave are necessary. Fundamental structures and major purposes of use of practically available electron tubes including transmitting tube, magnetron, travelling-wave tube, and gyrotron are presented. As for microwave tubes, the process where electrons are bunched by the effect of the microwave and fall into the decelerating phase of the microwave are shown for each tube. Also introduced are used materials, outline of fabrication process, the cathode technology which strongly affects the reliability and the lifetime of electron tubes. (author)

  11. Electron accelerating unit for streak image tubes

    Fangke Zong; Qinlao Yang; Houzhi Cai; Li Gu; Xiang Li; Jingjin Zhang

    2015-12-01

    An electron accelerating unit is proposed for use in streak image tubes (SITs). An SIT with this new accelerating unit was simulated using the Monte Carlo method. The simulation results show that the accelerating unit improves both the spatial and temporal resolution. Compared to a traditional SIT, the transit time spread for electrons in the cathode-to-mesh region is reduced from 247 to 162 fs, the line width of the electron beam on the image surface is reduced from 42.7 to 26.1 m, and the temporal resolution is improved from 515 to 395 fs.

  12. Focusing and guiding intense electron beams by a superconductor tube

    An intense electron beam travelling axially through the opening of a superconductor tube was studied. Model calculations showed that the beam is focused by the superconductor tube when the space-charge effect of the beam electrons is compensated. The tube functions as a lens for electrons injected parallel to the tube axis and also for electrons having a small initial radial velocity component. The electron trajectories were computed, and the focal length of the superconductor tube was estimated. (author). 2 figs., 6 refs

  13. Brushless dc motor uses electron beam switching tube as commutator

    Studer, P.

    1965-01-01

    Electron beam switching tube eliminates physical contact between rotor and stator in brushless dc motor. The tube and associated circuitry control the output of a dc source to sequentially energize the motor stator windings.

  14. The coplanar electron tube. Memorandum file report

    Zinn, M.H.

    1976-12-01

    Coplanar electron tubes consisting of emitting, controlling and collecting electrodes on a single heated plane have been proposed as a method of achieving high temperature and high radiation resistant devices. In order to design these devices, the scaling laws must be obtained. Using computer techniques it was determined that while the plate current of a device still followed a general three-halves power curve, the effect of electrode areas and electrode spacing are far less pronounced then in multiplanar tubes. A number of auxiliary problems were studied and data was obtained indicating that both alumina and beryllia would be suitable substrates for these devices. Single crystal alumina (sapphire) was found to be satisfactory, but polycrystalline alumina was not, indicating some reaction with active material from the cathode. Polycrystalline beryllia, on the other hand, was satisfactory. A trough strip line was developed for use in a distributed amplifier, power coplanar tetrode, but time did not permit, nor did results warrant, the construction of such a device.

  15. Analysis of tubes filled with charged electron gas

    Karrmann, Stefan

    2011-01-01

    We show that tubes filled with electron gas, as presented by A.Bolonkin, are not possible with current materials. First, the pressure of the charges on the outer surface cancel almost all of the electrostatic pressure of the inner electrons. Second, due to the mutually repulsion most of the electrons are in the outmost shell of the tube and not individually free.

  16. All-electron ab initio investigations of the electronic states of the NiC molecule

    Shim, Irene; Gingerich, Karl. A.

    The low-lying electronic states of NiC are investigated by all-electron ab initio multi-configuration self-consistent-field (CASSCF) calculations including relativistic corrections. The electronic structure of NiC is interpreted as perturbed antiferromagnetic couplings of the localized angular...

  17. Ab initio electronic stopping power of protons in bulk materials

    Shukri, Abdullah Atef; Bruneval, Fabien; Reining, Lucia

    2016-01-01

    The electronic stopping power is a crucial quantity for ion irradiation: it governs the deposited heat, the damage profile, and the implantation depth. Whereas experimental data are readily available for elemental solids, the data are much more scarce for compounds. Here we develop a fully ab initio computational scheme based on linear response time-dependent density-functional theory to predict the random electronic stopping power (RESP) of materials without any empirical fitting. We show that the calculated RESP compares well with experimental data, when at full convergence, with the inclusion of the core states and of the exchange correlation. We evaluate the unexpectedly limited magnitude of the nonlinear terms in the RESP by comparing with other approaches based on the time propagation of time-dependent density-functional theory. Finally, we check the validity of a few empirical rules of thumbs that are commonly used to estimate the electronic stopping power.

  18. Ab initio methods for electron-molecule collisions

    This review concentrates on the recent advances in treating the electronic aspect of the electron-molecule interaction and leaves to other articles the description of the rotational and vibrational motions. Those methods which give the most complete treatment of the direct, exchange, and correlation effects are focused on. Such full treatments are generally necessary at energies below a few Rydbergs (≅ 60 eV). This choice unfortunately necessitates omission of those active and vital areas devoted to the development of model potentials and approximate scattering formulations. The ab initio and model approaches complement each other and are both extremely important to the full explication of the electron-scattering process. Due to the rapid developments of recent years, the approaches that provide the fullest treatment are concentrated on. 81 refs

  19. Electron beam welding of tube-tube plate joints with a sectional chamber system

    The welding problem in a tube-tube plate and tube-lid joint of AlMgSi 1 is described, and conventional solutions and the progressive solution of electron beam welding with a newly developed machine with 'local' vacuum are presented. Set-up, functioning, machine characteristics and functions of the machine as well as fabrication difficulties and their solution are outlined. Furthermore, a progressive ultrasonic test method for the given welded joints is given. (orig./LH)

  20. Ab initio electronic structure and optical conductivity of bismuth tellurohalides

    Schwalbe, Sebastian; Starke, Ronald; Schober, Giulio A H; Kortus, Jens

    2016-01-01

    We investigate the electronic structure, dielectric and optical properties of bismuth tellurohalides BiTeX (X = I, Cl, Br) by means of all-electron density functional theory. In particular, we present the ab initio conductivities and dielectric tensors calculated over a wide frequency range, and compare our results with the recent measurements by Akrap et al. , Makhnev et al. , and Rusinov et al. . We show how the low-frequency branch of the optical conductivity can be used to identify characteristic intra- and interband transitions between the Rashba spin-split bands in all three bismuth tellurohalides. We further calculate the refractive indices and dielectric constants, which in turn are systematically compared to previous predictions and measurements. We expect that our quantitative analysis will contribute to the general assessment of bulk Rashba materials for their potential use in spintronics devices.

  1. Electron beam focussing in X-ray tubes

    The object of this invention is to provide satisfactory focussing in conical x-ray tubes where the electron beam extends from gun to target over a distance typically of 1.5 metres. Such tubes are used in computerised tomographic apparatus. (U.K.)

  2. Device for a replaceable sealed electron tube. Dispositif de tube electronique scelle regenerable

    Cluzeau, S.; Verschoore, G.

    1990-03-02

    A patent is claimed for the invention of a replaceable sealed electron tube. The invention is to be applied in the field of the neutronography. The device consists of an electron tube containing permanent structures and elements that wear out and must be changed. In the proposed system, the gas containers and the elements to be replaced are put together in other to facilitate maintenance. The design, the characteristics and the operation of the invention are described.

  3. Ab initio studies of phoshorene island single electron transistor.

    Ray, S J; Venkata Kamalakar, M; Chowdhury, R

    2016-05-18

    Phosphorene is a newly unveiled two-dimensional crystal with immense potential for nanoelectronic and optoelectronic applications. Its unique electronic structure and two dimensionality also present opportunities for single electron devices. Here we report the behaviour of a single electron transistor (SET) made of a phosphorene island, explored for the first time using ab initio calculations. We find that the band gap and the charging energy decrease monotonically with increasing layer numbers due to weak quantum confinement. When compared to two other novel 2D crystals such as graphene and MoS2, our investigation reveals larger adsorption energies of gas molecules on phosphorene, which indicates better a sensing ability. The calculated charge stability diagrams show distinct changes in the presence of an individual molecule which can be applied to detect the presence of different molecules with sensitivity at a single molecular level. The higher charging energies of the molecules within the SET display operational viability at room temperature, which is promising for possible ultra sensitive detection applications. PMID:27093536

  4. Ab initio studies of phosphorene island single electron transistor

    Ray, S. J.; Venkata Kamalakar, M.; Chowdhury, R.

    2016-05-01

    Phosphorene is a newly unveiled two-dimensional crystal with immense potential for nanoelectronic and optoelectronic applications. Its unique electronic structure and two dimensionality also present opportunities for single electron devices. Here we report the behaviour of a single electron transistor (SET) made of a phosphorene island, explored for the first time using ab initio calculations. We find that the band gap and the charging energy decrease monotonically with increasing layer numbers due to weak quantum confinement. When compared to two other novel 2D crystals such as graphene and MoS2, our investigation reveals larger adsorption energies of gas molecules on phosphorene, which indicates better a sensing ability. The calculated charge stability diagrams show distinct changes in the presence of an individual molecule which can be applied to detect the presence of different molecules with sensitivity at a single molecular level. The higher charging energies of the molecules within the SET display operational viability at room temperature, which is promising for possible ultra sensitive detection applications.

  5. Study of electron transmission through a platinum tube

    We have measured 200 eV electron transmission through a single platinum tube of a diameter of 3.3 mm. We find that the transmission of electrons can be detected even at large tilt angles, where the tube is not transparent geometrically. The transmission drops down exponentially with increasing the tilt angle. The energy spectrum of detected electrons behind the tube contain contributions at lower energies due to both inelastic scattering and secondary electron emission. The spectrum is qualitatively in good agreement with the calculations performed for the flat Pt surface in order to understand and model the electron interaction processes that define the transmission and the energy spectrum at the exit

  6. Study of electron transmission through a platinum tube

    Milosavljević, A.R., E-mail: vraz@ipb.ac.rs [Institute of Physics Belgrade, University of Belgrade, Pregrevica 118, 11080 Belgrade (Serbia); Ranković, M.Lj. [Institute of Physics Belgrade, University of Belgrade, Pregrevica 118, 11080 Belgrade (Serbia); Borka, D. [Vinča Institute of Nuclear Sciences, University of Belgrade, P.O. Box 522, 11001 Belgrade (Serbia); Maljković, J.B. [Institute of Physics Belgrade, University of Belgrade, Pregrevica 118, 11080 Belgrade (Serbia); Bereczky, R.J. [Institute for Nuclear Research, Hungarian Academy of Sciences, H-4001 Debrecen (Hungary); Marinković, B.P. [Institute of Physics Belgrade, University of Belgrade, Pregrevica 118, 11080 Belgrade (Serbia); Tőkési, K. [Institute for Nuclear Research, Hungarian Academy of Sciences, H-4001 Debrecen (Hungary)

    2015-07-01

    We have measured 200 eV electron transmission through a single platinum tube of a diameter of 3.3 mm. We find that the transmission of electrons can be detected even at large tilt angles, where the tube is not transparent geometrically. The transmission drops down exponentially with increasing the tilt angle. The energy spectrum of detected electrons behind the tube contain contributions at lower energies due to both inelastic scattering and secondary electron emission. The spectrum is qualitatively in good agreement with the calculations performed for the flat Pt surface in order to understand and model the electron interaction processes that define the transmission and the energy spectrum at the exit.

  7. Electronic versus traditional chest tube drainage following lobectomy

    Lijkendijk, Marike; Licht, Peter B; Neckelmann, Kirsten

    2015-01-01

    delegated to staff nurses. Data were analysed by Cox proportional hazard regression model adjusting for lung function, gender, age, BMI, video-assisted thoracic surgery (VATS) or open surgery and presence of incomplete fissure or pleural adhesions. Time was distinguished as possible (optimal) and actual...... thoracic surgery, we conducted a randomized controlled trial (RCT) investigating chest tube duration and length of hospitalization. METHODS: Patients undergoing lobectomy were included in a prospective open label RCT. A strict algorithm was designed for early chest tube removal, and this decision was.......014). CONCLUSIONS: Electronic drainage systems did not reduce chest tube duration or length of hospitalization significantly compared with traditional water seal drainage when a strict algorithm for chest tube removal was used. This algorithm allowed delegation of chest tube removal to staff nurses, and in some...

  8. Investigation of electron paramagnetic resonance in carbon tubes

    Byszewski, P.; Nabialek, A.

    1996-04-01

    Electron paramagnetic resonance (EPR) on carbon nanotubes was measured in a wide range of temperatures, the resonance disappeared after oxidizing the tubes. The results are discussed in terms of graphite properties and a model introducing a deformation potential to describe tubular structure. It leads to persistent ring currents in the magnetic field due to the carriers circular motion around a tube. A spin angular-momentum interaction is discussed in an attempt to explain the lack of EPR in purified carbon nanotubes.

  9. Industrial application testing of electron beam welding for joining tubes to tube plates

    A laboratory technological study led to the development of an equipment for the electron beam welding of tubes to tube plates. Following this study, the equipment was used in a workshop by the group members for welding type pieces. It was also possible, on the one hand, to assess, from an industrial view point, the advantages and drawbacks in the use of this welding technique and, on the other hand, to draw up a comparative record between the conventional processes and electron beam welding. (author)

  10. Calculation of aberration of electron gun in color picture tubes

    In a color picture tube, aberration is an important factor influencing the electron beam spot on the screen. This paper discusses a new method which is used to calculate the aberration of an electron gun in a CPT. In this method, electron trajectories are simulated directly in the cathode and the pre-focus lens. In the main lens, the asymptotic aberration is calculated to decide the size of the image. Some results of the calculation are shown in this paper. (orig.)

  11. All Electron ab initio Investigations of the Electronic States of the MoN Molecule

    Shim, Irene; Gingerich, Karl A.

    1999-01-01

    The low lying electronic states of the molecule MoN have been investigated by performing all electron ab initio multi-configuration self-consistent-field (CASSCF) calculations. The relativistic corrections for the one electron Darwin contact term and the relativistic mass-velocity correction have...... been determined in perturbation calculations. The electronic ground state is confirmed as being 4 . The chemical bond of MoN has triple bond character due to the approximately fully occupied delocalized bonding and orbitals. The spectroscopic constants for the ground state and ten excited states have...... spectroscopic constants for the 4 ground state have been determined as re = 1.636 Å and e = 1109 cm-1, and for the 4 state as re = 1.662 Å and e = 941 cm-1. The values for the ground state are in excellent agreement with available experimental data. The MoN molecule is polar with charge transfer from Mo to N...

  12. Ab initio study on electron excitation and electron transfer in tryptophan-tyrosine system

    In this article, ab initio calculation has been performed to evaluate the transition energy of electronic excitation in tryptophan and tyrosine by using semiempirical molecular orbital method AM1 and complete active space self-consistent field method. The solvent effect has been considered by means of the conductor-like screening model. After geometric optimizations of isolated tryptophan and tyrosine, and their corresponding radicals and cations, reaction heat of these electron transfer reactions have been obtained by the means of complete active space self-consistent field method. The transition energies from the ground state, respectively, to the lowest excited state and to the lowest triplet state of these two amino acids are also calculated and compared with the experimentally observed values. The ionization potential and electron affinity are also calculated for tryptophan and tyrosine employing Koopmans' theorem and ab initio calculation. Compared with the experimental measurements, the theoretical results are found satisfactory. Theoretical results give good explanations on the experimental phenomena that N3· can preferably oxide the side chain of tryptophan residue and then the electron transfer from tyrosine residue to tryptophan residue follows in peptides involving tryptophan and tyrosine

  13. The response of a streamer tube sampling calorimeter to electrons

    We have constructed a simple modular electromagnetic calorimeter with 0.8 X0 copper absorbers using gas sampling with streamer tubes. To suppress saturation effects we use small cell streamer tubes (6 mm x 6 mm) filled with pure isobutane. The calorimeter has been tested with electrons in the energy range from 1 to 6 GeV. In this range the instrument shows a linear response. The energy resolution from pad and wire signals amounts to sigmaapprox.=20%/√E. The longitudinal shower profiles are in reasonable agreement with expectations from standard shower calculations. (orig.)

  14. Numerical Simulation of the Microtron Electron Beam Absorption by the Modified ABS-Plastic

    Stuchebrov, S. G.; Miloichikova, I. A.; Melnikov, A. L.; Pereverzeva, M. A.

    2016-01-01

    Each specific task of the electron beam application imposes requirements for the beam profile and shape. One of the methods allows achieving high accuracy and low cost of the filters production is the 3D print method. The required properties of the electron beam interaction with the material can be achieved by using the modified plastic filaments. In this paper, the results of the model creation of the electron beams interaction with the ABS-plastic doped with different concentrations are presented. The depth dose distributions of the electron beam in the modified ABS-plastic are sown. The electron beam profiles and the electron beam distribution in the modified ABS-plastic are illustrated.

  15. Ab initio electronic and optical spectra of free-base porphyrins: The role of electronic correlation.

    Palummo, Maurizia; Hogan, Conor; Sottile, Francesco; Bagalá, Paolo; Rubio, Angel

    2009-08-28

    We present a theoretical investigation of electronic and optical properties of free-base porphyrins based on density functional theory and many-body perturbation theory. The electronic levels of free-base porphine (H(2)P) and its phenyl derivative, free-base tetraphenylporphyrin (H(2)TPP) are calculated using the ab initio GW approximation for the self-energy. The approach is found to yield results that compare favorably with the available photoemission spectra. The excitonic nature of the optical peaks is revealed by solving the Bethe-Salpeter equation, which provides an accurate description of the experimental absorption spectra. The lowest triplet transition energies are in good agreement with the measured values. PMID:19725603

  16. Pico-femtosecond image-tube photography in quantum electronics

    The possibility of experimental achievement of the time resolution of image-converter tubes (ICTs) corresponding to the theoretical limit of 10 fs is considered as applied to quantum electronics problems. A new generation of ICTs with a temporal resolution of 200 - 500 fs has been developed for recording femtosecond laser radiation. The entirely new devices based on time-analysing ICTs such as femtosecond photoelectronic diffractometers, have been created for studying the dynamics of phase transitions in substances using diffrac-tion of electrons with energies ranging from 20 to 40 keV. (femtosecond technologies)

  17. Large power electron tubes for high frequency heating

    Okamoto, Tadashi; Sato, Hisaaki.

    1988-07-01

    On the large power electron tubes used for electron cyclotron heating, lower hybrid resonance frequency heating, and ion cyclotron range of frequency heating, namely gyrotron, klystron and quadrupole tube, the features, the present status of development, the construction, the principle and so on are explained. The research and development of gyrotrons are most advanced in USSR, the inventor. The course of the development of gyrotrons in foreign countries and in Japan is described. There are many variants of gyrotrons, for example whispering gallery mode, klystron type, backward wave oscillator type, gyro-peniotron and others. The principle of gyrotrons is explained, and about the examples of the developed gyrotrons, the design parameters are shown. For the purpose of using for the LHRF heating in JT-60, a superlarge power klystron of 1 MW output at 2 GHz frequency, which is the largest class in the world, has been developed. Its total length is 2.7 m, and weight is 1.5 t. It features, construction, function and performance are reported. The trend of large power quadrupole tubes is toward stable action with large power in VHF zone, and the typical products in USA and Europe are shown. (Kako, I.).

  18. Surface electron density models for accurate ab initio molecular dynamics with electronic friction

    Novko, D.; Blanco-Rey, M.; Alducin, M.; Juaristi, J. I.

    2016-06-01

    Ab initio molecular dynamics with electronic friction (AIMDEF) is a valuable methodology to study the interaction of atomic particles with metal surfaces. This method, in which the effect of low-energy electron-hole (e-h) pair excitations is treated within the local density friction approximation (LDFA) [Juaristi et al., Phys. Rev. Lett. 100, 116102 (2008), 10.1103/PhysRevLett.100.116102], can provide an accurate description of both e-h pair and phonon excitations. In practice, its applicability becomes a complicated task in those situations of substantial surface atoms displacements because the LDFA requires the knowledge at each integration step of the bare surface electron density. In this work, we propose three different methods of calculating on-the-fly the electron density of the distorted surface and we discuss their suitability under typical surface distortions. The investigated methods are used in AIMDEF simulations for three illustrative adsorption cases, namely, dissociated H2 on Pd(100), N on Ag(111), and N2 on Fe(110). Our AIMDEF calculations performed with the three approaches highlight the importance of going beyond the frozen surface density to accurately describe the energy released into e-h pair excitations in case of large surface atom displacements.

  19. Two-tube electron-optic element for preacceleration of slow electrons in beta-spectrometry

    Calculations are carried out for an immersion lens consisting of two tubes of the same diameter and intended for the preliminary acceleration of slow electrons in beta spectrometry. The ratio of the potentials on the two tubes is varied from 1 to 106. A convenient equation for numerical calculations of the exact potential at the lens axis is given. The focal lengths of the lens and the coordinates of the foci are given. The luminosity is given as a function of the extent of electron acceleration for a particular accelerating element, with an electron source outside the field

  20. Ab initio phonon coupling and optical response of hot electrons in plasmonic metals

    Brown, Ana M; Narang, Prineha; Goddard, William A; Atwater, Harry A

    2016-01-01

    Ultrafast laser measurements probe the non-equilibrium dynamics of excited electrons in metals with increasing temporal resolution. Electronic structure calculations can provide a detailed microscopic understanding of hot electron dynamics, but a parameter-free description of pump-probe measurements has not yet been possible, despite intensive research, because of the phenomenological treatment of electron-phonon interactions. We present ab initio predictions of the electron-temperature dependent heat capacities and electron-phonon coupling coefficients of plasmonic metals. We find substantial differences from free-electron and semi-empirical estimates, especially in noble metals above transient electron temperatures of 2000 K, because of the previously-neglected strong dependence of electron-phonon matrix elements on electron energy. We also present first-principles calculations of the electron-temperature dependent dielectric response of hot electrons in plasmonic metals, including direct interband and phon...

  1. Electronic Structure of Silicon Nanowires Matrix from Ab Initio Calculations.

    Monastyrskii, Liubomyr S; Boyko, Yaroslav V; Sokolovskii, Bogdan S; Potashnyk, Vasylyna Ya

    2016-12-01

    An investigation of the model of porous silicon in the form of periodic set of silicon nanowires has been carried out. The electronic energy structure was studied using a first-principle band method-the method of pseudopotentials (ultrasoft potentials in the basis of plane waves) and linearized mode of the method of combined pseudopotentials. Due to the use of hybrid exchange-correlation potentials (B3LYP), the quantitative agreement of the calculated value of band gap in the bulk material with experimental data is achieved. The obtained results show that passivation of dangling bonds with hydrogen atoms leads to substantial transformation of electronic energy structure. At complete passivation of the dangling silicon bonds by hydrogen atoms, the band gap value takes the magnitude which substantially exceeds that for bulk silicon. The incomplete passivation gives rise to opposite effect when the band gap value decreases down the semimetallic range. PMID:26768147

  2. Optical Spectroscopy of the Bulk and Interfacial Hydrated Electron from Ab Initio Calculations

    Uhlig, Frank; Herbert, J. M.; Coons, M. P.; Jungwirth, Pavel

    2014-01-01

    Roč. 118, č. 35 (2014), s. 7507-7515. ISSN 1089-5639 R&D Projects: GA ČR GBP208/12/G016 Institutional support: RVO:61388963 Keywords : hydrated electron * optical spectrum * ab initio molecular dynamics Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.693, year: 2014

  3. Electronic transport properties of fullerene functionalized carbon nanotubes: Ab initio and tight-binding calculations

    Fürst, Joachim Alexander; Hashemi, J.; Markussen, Troels;

    2009-01-01

    Fullerene functionalized carbon nanotubes-NanoBuds-form a novel class of hybrid carbon materials, which possesses many advantageous properties as compared to the pristine components. Here, we report a theoretical study of the electronic transport properties of these compounds. We use both ab init...

  4. Ab initio molecular dynamics on the electronic Boltzmann equilibrium distribution

    Alonso, J L; Echenique, P [Departamento de Fisica Teorica, Universidad de Zaragoza, Pedro Cerbuna 12, E-50009 Zaragoza (Spain); Castro, A; Polo, V [Institute for Biocomputation and Physics of Complex Systems (BIFI), University of Zaragoza, Mariano Esquillor s/n, E-50018 Zaragoza (Spain); Rubio, A [Nano-Bio Spectroscopy group and ETSF Scientific Development Centre, Departamento de Fisica de Materiales, Universidad del PaIs Vasco, Centro de Fisica de Materiales, CSIC-UPV/EHU-MPC and DIPC, E-20018 San Sebastian (Spain); Zueco, D, E-mail: dzueco@unizar.e [Instituto de Ciencia de Materiales de Aragon and Departamento de Fisica de la Materia Condensada, CSIC-Universidad de Zaragoza, E-50009 Zaragoza (Spain)

    2010-08-15

    We prove that for a combined system of classical and quantum particles, it is possible to describe a dynamics for the classical particles that incorporates in a natural way the Boltzmann equilibrium population for the quantum subsystem. In addition, these molecular dynamics (MD) do not need to assume that the electrons immediately follow the nuclear motion (in contrast to any adiabatic approach) and do not present problems in the presence of crossing points between different potential energy surfaces (conical intersections or spin-crossings). A practical application of this MD to the study of the effect of temperature on molecular systems presenting (nearly) degenerate states-such as the avoided crossing in the ring-closure process of ozone-is presented.

  5. The front end electronics of the LHCb straw tube tracker

    The LHCb experiment is a single-arm spectrometer, designed to study B-hadron decays at the Large Hadron Collider (LHC). It is crucial to accurately and efficiently track the charged decay products with the Outer Tracker straw tube detector, in the high-density particle environment of the LHC. The Outer Tracker Front End electronics provide the precise (0.5 ns) drift-time measurement, at an average occupancy of 5% and at a 1 MHz trigger rate. The tracking procedure requires high-efficiency, while at the same time putting stringent limits on the noise level. The mass production and installation of 450 fully operational Front End boxes is completed. Quality checks have been performed at several stages, at the level of individual boards and at the global level with dedicated test systems mimicking the real detector and capable of simulating all the readout functionalities. An excellent overall threshold uniformity is achieved with low noise levels.

  6. Electronic states and nature of bonding in the molecule MoC by all electron ab initio calculations

    Shim, Irene; Gingerich, Karl A.

    1997-01-01

    vibrational frequency as 997 cm(-1). The chemical bond in the (3) Sigma(-) electronic ground state has triple bond character due to the formation of delocalized bonding rr and a orbitals. The chemical bond in the MoC molecule is polar with charge transfer from Mo to C, giving rise to a dipole moment of 6.15 D......In the present work all electron ab initio multiconfiguration self-consistent-held (CASSCF) and multireference configuration interaction (MRCI) calculations have been carried out to determine the low-lying electronic states of the molecule MoC. The relativistic corrections for the one electron...

  7. Low-lying electronic states of nitrosyl cyanide (NCNO): An ab initio MCHF study

    Ab initio multiconfiguration Hartree--Fock calculations of the electronic structure of several low-lying electronic states of nitrosyl cyanide (NCNO) are reported. The essential features of the electronic structure of these states were analyzed to provide a qualitative correlation diagram for the dissociation process NCNO → NC+NO. It is found that the four lowest-lying states 1/sup ,/3A' and 1/sup ,/3A'' are connected directly to ground state products. Excitation energies and geometrical parameters for these states and for the 2- 1A'' and 2- 1A' states are presented. Implications of these findings for NCNO photodissociation processes are discussed

  8. Ab initio calculations on twisted graphene/hBN: Electronic structure and STM image simulation

    Correa, J. D.; Cisternas, E.

    2016-09-01

    By performing ab initio calculations we obtained theoretical scanning tunneling microscopy (STM) images and studied the electronic properties of graphene on a hexagonal boron-nitrite (hBN) layer. Three different stack configurations and four twisted angles were considered. All calculations were performed using density functional theory, including van der Waals interactions as implemented in the SIESTA ab initio package. Our results show that the electronic structure of graphene is preserved, although some small changes are induced by the interaction with the hBN layer, particularly in the total density of states at 1.5 eV under the Fermi level. When layers present a twisted angle, the density of states shows several van Hove singularities under the Fermi level, which are associated to moiré patterns observed in theoretical STM images.

  9. Electronic transport properties of fullerene functionalized carbon nanotubes: Ab initio and tight-binding calculations

    Fürst, Joachim Alexander; J Hashemi; Markussen, Troels; Brandbyge, Mads; Jauho, Antti-Pekka; Nieminen, R. M.

    2009-01-01

    Fullerene functionalized carbon nanotubes-NanoBuds-form a novel class of hybrid carbon materials, which possesses many advantageous properties as compared to the pristine components. Here, we report a theoretical study of the electronic transport properties of these compounds. We use both ab initio techniques and tight-binding calculations to illustrate these materials' transmission properties and give physical arguments to interpret the numerical results. Specifically, above the Fermi energy...

  10. Electronic transport properties of fullerene functionalized carbon nanotubes: Ab initio and tight-binding calculations

    Fürst, J. A.; J Hashemi; Markussen, T.; Brandbyge, M.; Jauho, A.P.; Nieminen, Risto M.

    2009-01-01

    Fullerene functionalized carbon nanotubes—NanoBuds—form a novel class of hybrid carbon materials, which possesses many advantageous properties as compared to the pristine components. Here, we report a theoretical study of the electronic transport properties of these compounds. We use both ab initio techniques and tight-binding calculations to illustrate these materials’ transmission properties and give physical arguments to interpret the numerical results. Specifically, above the Fermi energy...

  11. On Maintenance of Electronic Anti-lock Braking System (ABS)%电控防抱死制动系统(ABS)的检修

    吴继刚

    2015-01-01

    随着汽车制动系统技术的不断改进,电控防抱死ABS系统已逐渐成为汽车的标准配件,了解电控防抱死ABS系统的维修技术对汽车制动系统的维修和故障诊断工作十分重要.ABS主要部件的检修包括:ABS ECU的检修、轮速传感器的检修、液压控制装置的检修、制动压力调节器的检修.%With the continuous improvement of technology related to automobile braking system,electronic anti-lock ABS system has gradually become one of the standard fittings of automobile,to learn maintenance technology related to electronic anti-lock ABS system is of great importance to maintain and fault diagnosing of automobile braking system.The maintenance for main components of ABS includes the maintenance for ABS ECU,wheel speed sensor,hydraulic controlled devices,braking pressure regulator,etc.

  12. Ab initio determination of effective electron-phonon coupling factor in copper

    Ji, Pengfei

    2016-01-01

    The electron temperature T_e dependent electron density of states g({\\epsilon}), Fermi-Dirac distribution f({\\epsilon}), and electron-phonon spectral function {\\alpha}^2 F({\\Omega}) are computed as prerequisites before achieving effective electron-phonon coupling factor. The obtained is implemented into a molecular dynamics (MD) and two-temperature model (TTM) coupled simulation of femtosecond laser heating. By monitoring temperature evolutions of electron and lattice subsystems, the result utilizing G_(e-ph) from ab initio calculation, shows a faster decrease of T_e and increase of T_l than those using G_(e-ph) from phenomenological treatment. The approach of calculating G_(e-ph) and its implementation into MD-TTM simulation is applicable to other metals.

  13. Ab initio determination of effective electron-phonon coupling factor in copper

    Ji, Pengfei; Zhang, Yuwen

    2016-04-01

    The electron temperature Te dependent electron density of states g (ε), Fermi-Dirac distribution f (ε), and electron-phonon spectral function α2 F (Ω) are computed as prerequisites before achieving effective electron-phonon coupling factor Ge-ph. The obtained Ge-ph is implemented into a molecular dynamics (MD) and two-temperature model (TTM) coupled simulation of femtosecond laser heating. By monitoring temperature evolutions of electron and lattice subsystems, the result utilizing Ge-ph from ab initio calculation shows a faster decrease of Te and increase of Tl than those using Ge-ph from phenomenological treatment. The approach of calculating Ge-ph and its implementation into MD-TTM simulation is applicable to other metals.

  14. The electronic structure of wurtzite and zincblende AlN: an ab initio comparative study

    This work deals with the electronic properties, in different crystal phases, of AlN (wurtzite and zincblende) compounds computed using an all electron ab initio linearized augmented plane wave method. Results include band structure, total and partial density of states, charge density and the ionicity factor. Most of the calculated band parameters, of direct bandgap, total- and upper-valence bandwidths and antisymmetric gap for wurtzite-AlN are close to those of c-AlN to within 1%. The charge distributions have similar features, meaning that AlN has the same ionicity factor in both structures. (author)

  15. Quantum chemistry the development of ab initio methods in molecular electronic structure theory

    Schaefer III, Henry F

    2004-01-01

    This guide is guaranteed to prove of keen interest to the broad spectrum of experimental chemists who use electronic structure theory to assist in the interpretation of their laboratory findings. A list of 150 landmark papers in ab initio molecular electronic structure methods, it features the first page of each paper (which usually encompasses the abstract and introduction). Its primary focus is methodology, rather than the examination of particular chemical problems, and the selected papers either present new and important methods or illustrate the effectiveness of existing methods in predi

  16. Ultrasonic testing of the depth of penetration of electron beam welds on heat exchanger tubes to tube plate assemblies

    A focused beam ultrasonic testing method is described, which controls weld penetration and more precisely welded zone depth. This technique has been applied to the control of electron beam welds of tube to plate assemblies on heat exchangers; electron beam welding, interesting from economical and technical points of view, induces irregularities in weld penetration. Used as a quality control method, it allows to precisely record some welding parameters (penetration depth, compactness defects, root shape...)

  17. Ionizing radiation effect study by electron beam on acrylonitrile butadiene styrene - ABS terpolymer

    The great advantage in the researches involving development has as objective to increase significantly the quality of the products. The ABS (acrylonitrile, butadiene, styrene) resins are terpolymers formed by an elastomer and two thermoplastics amorphous components. The three different monomeric units from the terpolymer ABS contribute separately to the material characteristics exhibited. The molecular stiffness originating from polystyrene and the benzene ring hanging on the chain is responsible for the flexion module ABS. The acrylonitrile and the styrene incorporated butadiene exercises strong influence in the resistance to the impact because it reduces the bonding among them. The engineering use of this terpolymer became important due their mechanical properties and mainly, for the responses of this to tensions or deformations applied. The polymeric materials, when submitted to the ionizing radiation are modified by the transference of energy to these materials, introducing excitation and ionization of the molecules, generating chemical reactions that can produce permanent modifications in the polymeric physicochemical structure. The induced modifications can result in the polymeric material degradation or crosslinking, which can result in the improvement of some properties. This work has, as objective, to study the electron beam ionizing radiation effect, at different doses, in the properties of the polymer ABS. The studied properties were: tensile strength at break, elongation at break, Izod impact strength, flexural strength, melt flow index, Vicat softening temperature and the thermic distortion temperature. Also researches on Differential Scanning Calorimetry (DSC) and Thermogravimetric Analyses (TGA) were accomplished. From the experimental results, it was showed that for doses until 500 kGy, at 22.6 kGy/s dose rate, in the presence of air, the crosslinking process of ABS prevails. (author)

  18. Electronic properties of liquid Hg-In alloys : Ab-initio molecular dynamics study

    Sharma, Nalini; Thakur, Anil; Ahluwalia, P. K.

    2016-05-01

    Ab-initio molecular dynamics simulations are performed to study the structural properties of liquid Hg-In alloys. The interatomic interactions are described by ab-initio pseudopotentials given by Troullier and Martins. Three liquid Hg-In alloys (Hg10In90, Hg30In70,. Hg50In50, Hg70In30, and Hg90Pb10) at 299 K are considered. The calculated results for liquid Hg (l-Hg) and lead (l-In) are also drawn. Along with the calculated results of considered five liquid alloys of Hg-In alloy. The results obtained from electronic properties namely total density of state and partial density of states help to find the local arrangement of Hg and In atoms and the presence of liquid state in the considered five alloys.

  19. Ab initio study of the low-lying electronic states of the CaO molecule

    Graphical abstract: Highly correlated ab initio calculations have been performed for an accurate determination of the electronic structure of the low-lying electronic states of the CaO molecule. The computations are done using the aug-cc-pV5Z basis set for O and the cc-pCV5Z for Ca. The potential energy curves for the molecular states correlating to the lowest three asymptotes are calculated at the CASSCF level. The potential curves of the lowest five molecular states, X1Σ+, a3Π, A'1Π, b3Σ+ and A1Σ+, and the corresponding dipole moment functions have been determined using internally contracted multi-reference configuration interaction approaches. The spectroscopic constants associated with these electronic states are compared to experimental values. The corresponding electronic wavefunctions have also been analyzed using the dipole moment functions. Display Omitted Highlights: → The five lowest electronic states of Cao have been determined ab initio at a high level of accuracy. → Large active space, core-valence correlation and configuration interaction are required. → The multi-configurational nature of the electronic ground state is confirmed as well as its monovalent and divalent ionic nature using dipole moment analysis. → These interacting potentials will serve for future obtention of spin-rovibronic levels. - Abstract: Highly correlated ab initio calculations have been performed for an accurate determination of the electronic structure of the low-lying electronic states of the CaO molecule. The computations are done using the aug-cc-pV5Z basis set for O and the cc-pCV5Z for Ca. The potential energy curves for the molecular states correlating to the lowest three asymptotes are calculated at the CASSCF level. The potential curves of the lowest five molecular states, X1Σ+, a3Π, A'1Π, b3Σ+ and A1Σ+, and the corresponding dipole moment functions have been determined using internally contracted multi-reference configuration interaction approaches

  20. Positive semidefinite tensor factorizations of the two-electron integral matrix for low-scaling ab initio electronic structure

    Tensor factorization of the 2-electron integral matrix is a well-known technique for reducing the computational scaling of ab initio electronic structure methods toward that of Hartree-Fock and density functional theories. The simplest factorization that maintains the positive semidefinite character of the 2-electron integral matrix is the Cholesky factorization. In this paper, we introduce a family of positive semidefinite factorizations that generalize the Cholesky factorization. Using an implementation of the factorization within the parametric 2-RDM method [D. A. Mazziotti, Phys. Rev. Lett. 101, 253002 (2008)], we study several inorganic molecules, alkane chains, and potential energy curves and find that this generalized factorization retains the accuracy and size extensivity of the Cholesky factorization, even in the presence of multi-reference correlation. The generalized family of positive semidefinite factorizations has potential applications to low-scaling ab initio electronic structure methods that treat electron correlation with a computational cost approaching that of the Hartree-Fock method or density functional theory

  1. Positive semidefinite tensor factorizations of the two-electron integral matrix for low-scaling ab initio electronic structure

    Hoy, Erik P.; Mazziotti, David A., E-mail: damazz@uchicago.edu [Department of Chemistry and The James Franck Institute, The University of Chicago, Chicago, Illinois 60637 (United States)

    2015-08-14

    Tensor factorization of the 2-electron integral matrix is a well-known technique for reducing the computational scaling of ab initio electronic structure methods toward that of Hartree-Fock and density functional theories. The simplest factorization that maintains the positive semidefinite character of the 2-electron integral matrix is the Cholesky factorization. In this paper, we introduce a family of positive semidefinite factorizations that generalize the Cholesky factorization. Using an implementation of the factorization within the parametric 2-RDM method [D. A. Mazziotti, Phys. Rev. Lett. 101, 253002 (2008)], we study several inorganic molecules, alkane chains, and potential energy curves and find that this generalized factorization retains the accuracy and size extensivity of the Cholesky factorization, even in the presence of multi-reference correlation. The generalized family of positive semidefinite factorizations has potential applications to low-scaling ab initio electronic structure methods that treat electron correlation with a computational cost approaching that of the Hartree-Fock method or density functional theory.

  2. Positive semidefinite tensor factorizations of the two-electron integral matrix for low-scaling ab initio electronic structure.

    Hoy, Erik P; Mazziotti, David A

    2015-08-14

    Tensor factorization of the 2-electron integral matrix is a well-known technique for reducing the computational scaling of ab initio electronic structure methods toward that of Hartree-Fock and density functional theories. The simplest factorization that maintains the positive semidefinite character of the 2-electron integral matrix is the Cholesky factorization. In this paper, we introduce a family of positive semidefinite factorizations that generalize the Cholesky factorization. Using an implementation of the factorization within the parametric 2-RDM method [D. A. Mazziotti, Phys. Rev. Lett. 101, 253002 (2008)], we study several inorganic molecules, alkane chains, and potential energy curves and find that this generalized factorization retains the accuracy and size extensivity of the Cholesky factorization, even in the presence of multi-reference correlation. The generalized family of positive semidefinite factorizations has potential applications to low-scaling ab initio electronic structure methods that treat electron correlation with a computational cost approaching that of the Hartree-Fock method or density functional theory. PMID:26277123

  3. Intra-oral electron therapy for carcinoma of the oral cavity using transparent acrylic tubes

    Intra-oral electron therapy for carcinoma of the oral cavity is a well-established treatment modality. However, the conventional metallic tubes were inconvenient to use because the irradiation field had to be confirmed by a side mirror. We devised transparent acrylic tubes which enable the positioning easy by confirming the tumor and irradiation field directry. Seven cases of various intra-oral carcinomas were treated with these new transparent acrylic tubes and good results were obtained. (author)

  4. Improved photodissociation laser with electron-tube pumping. [Iodine

    Belousova, I.M.; Danilov, O.B.; Zhevlakov, A.P.; Kiselev, V.M.

    1978-10-01

    An iodine laser was fabricated with vacuum-tubes rather than hot-plasma pumping, using four groups of two tubes (similar to IFP-40,000 but having a higher energy capacity) in series and a plane-parallel resonator cavity-for operation with a capacitor bank capable of storing 84 kJ of energy. The performance characteristics of the laser are described.

  5. Enhancement of vacuum transmission of intense electron beam through cusp magnetic field using dielectric drift tubes

    John, P.I.; Jain, K.K.

    1981-09-01

    A technique for improving the transmission of intense electron beams through cusp magnetic field in vacuum using dielectric drift tubes has been demonstrated. The plasma produced by the material of the dielectric tube increases the transmission efficiency by a factor of four over vacuum values. 15 references, 5 figures.

  6. Ab initio study of the electronic properties of the planar Ga5N5 cluster

    Zheng Hao-Ping; Hao Jing-An

    2005-01-01

    The first-principles, all electron, ab initio calculations have been performed for an the amazing stable planar structure of Ga5N5 cluster based on the density functional theory. Electronic structure, Electron affinity, ionization potential, and binding energy are obtained. No spin magnetic moment is found. The results show that the planar structure of the Ga5N5 cluster is stable. It is found that for the planar structure of Ga5N5 cluster, three nitrogen atoms in the N3 subunit bind together with large electon transfer although no free N3 can exist. This may be important to the stability of the planar structure of the Ga5N5 cluster which has the lowest ground-state energy.

  7. Tunneling of electrons via rotor-stator molecular interfaces: combined ab initio and model study

    Petreska, Irina; Pejov, Ljupco; Kocarev, Ljupco

    2015-01-01

    Tunneling of electrons through rotor-stator anthracene aldehyde molecular interfaces is studied with a combined ab initio and model approach. Molecular electronic structure calculated from first principles is utilized to model different shapes of tunneling barriers. Together with a rectangular barrier, we also consider a sinusoidal shape that captures the effects of the molecular internal structure more realistically. Quasiclassical approach with the Simmons' formula for current density is implemented. Special attention is paid on conformational dependence of the tunneling current. Our results confirm that the presence of the side aldehyde group enhances the interesting electronic properties of the pure anthracene molecule, making it a bistable system with geometry dependent transport properties. We also investigate the transition voltage and we show that confirmation dependent field emission could be observed in these molecular interfaces at realistically low voltages. The present study accompanies our previ...

  8. Ab-initio calculations on two-electron ions in strongly coupled plasma environment

    Bhattacharyya, S; Mukherjee, T K

    2015-01-01

    In this work, the controversy between the interpretations of recent measurements on dense aluminum plasma created with Linac coherent light sources (LCLS) X-ray free electron laser (FEL) and Orion laser has been addressed. In both kind of experiments, helium-like and hydrogen-like spectral lines are used for plasma diagnostics . However, there exist no precise theoretical calculations for He-like ions within dense plasma environment. The strong need for an accurate theoretical estimates for spectral properties of He-like ions in strongly coupled plasma environment leads us to perform ab initio calculations in the framework of Rayleigh-Ritz variation principle in Hylleraas coordinates where ion-sphere potential is used. An approach to resolve the long-drawn problem of numerical instability for evaluating two-electron integrals with extended basis inside a finite domain is presented here. The present values of electron densities corresponding to disappearance of different spectral lines obtained within the fram...

  9. Atomic and Electronic Structures of C_60+BN Nanopeapods from ab initio Pseudopotential Calculations

    Trave, Andrea; Ribeiro, Filipe; Louie, Steven G.; Cohen, Marvin L.

    2004-03-01

    Nanopeapods are structures of nanometric size consisting of an external carbon nanotube encapsulating a chain or complex array of fullerenes. Recent calculations and experiments have proven that nanopeapods can be obtained assembling fullerenes within boron nitride nanotubes, creating novel materials of possible interest for electronic transport applications. To improve the understanding of the properties of these composite systems, as compared to empty nanotubes and carbon nanopeapods, ab-initio total energy calculations have been performed within the pseudopotential Density Functional Theory in local density approximation. Results of these calculations on the energetics and geometrical deformations involved in the encapsulation will be presented, followed by a discussion of the consequences on the electronic structures of these systems, with particular focus on aspects relevant to electronic transport phenomena. This work is supported by NFS (Grant DMR00-87088) and DOE (Contract DE-AC03-76SF00098), using computational resources at NERSC and NPACI.

  10. Real-space ab-initio electronic structure calculations using SfePy

    Cimrman, R.; Novák, Matyáš; Kolman, Radek; Vackář, Jiří

    Plzeň: University of West Bohemia, 2015 - (Adámek, V.). s. 21-22 ISBN 978-80-261-0568-8. [Computational Mechanics 2015 /31./- conference with international participation /31./. 09.11.2015-11.11.2015, Špičák] R&D Projects: GA ČR(CZ) GAP108/11/0853; GA ČR(CZ) GAP101/12/2315 Institutional support: RVO:61388998 ; RVO:68378271 Keywords : real-space ab-initio electronic structure calculations * finite element method * isogeometric analysis Subject RIV: BE - Theoretical Physics

  11. Ab initio electronic transport model with explicit solution to the linearized Boltzmann transport equation

    Faghaninia, Alireza; Ager, Joel W.; Lo, Cynthia S.

    2015-06-01

    Accurate models of carrier transport are essential for describing the electronic properties of semiconductor materials. To the best of our knowledge, the current models following the framework of the Boltzmann transport equation (BTE) either rely heavily on experimental data (i.e., semiempirical), or utilize simplifying assumptions, such as the constant relaxation time approximation (BTE-cRTA). While these models offer valuable physical insights and accurate calculations of transport properties in some cases, they often lack sufficient accuracy—particularly in capturing the correct trends with temperature and carrier concentration. We present here a transport model for calculating low-field electrical drift mobility and Seebeck coefficient of n -type semiconductors, by explicitly considering relevant physical phenomena (i.e., elastic and inelastic scattering mechanisms). We first rewrite expressions for the rates of elastic scattering mechanisms, in terms of ab initio properties, such as the band structure, density of states, and polar optical phonon frequency. We then solve the linear BTE to obtain the perturbation to the electron distribution—resulting from the dominant scattering mechanisms—and use this to calculate the overall mobility and Seebeck coefficient. Therefore, we have developed an ab initio model for calculating mobility and Seebeck coefficient using the Boltzmann transport (aMoBT) equation. Using aMoBT, we accurately calculate electrical transport properties of the compound n -type semiconductors, GaAs and InN, over various ranges of temperature and carrier concentration. aMoBT is fully predictive and provides high accuracy when compared to experimental measurements on both GaAs and InN, and vastly outperforms both semiempirical models and the BTE-cRTA. Therefore, we assert that this approach represents a first step towards a fully ab initio carrier transport model that is valid in all compound semiconductors.

  12. Minimal parameter implicit solvent model for ab initio electronic structure calculations

    Dziedzic, Jacek; Skylaris, Chris-Kriton; Mostofi, Arash A; Payne, Mike C

    2011-01-01

    We present an implicit solvent model for ab initio electronic structure calculations which is fully self-consistent and is based on direct solution of the nonhomogeneous Poisson equation. The solute cavity is naturally defined in terms of an isosurface of the electronic density according to the formula of Fattebert and Gygi (J. Comp. Chem. 23, 6 (2002)). While this model depends on only two parameters, we demonstrate that by using appropriate boundary conditions and dispersion-repulsion contributions, solvation energies obtained for an extensive test set including neutral and charged molecules show dramatic improvement compared to existing models. Our approach is implemented in, but not restricted to, a linear-scaling density functional theory (DFT) framework, opening the path for self-consistent implicit solvent DFT calculations on systems of unprecedented size, which we demonstrate with calculations on a 2615-atom protein-ligand complex.

  13. Ab Initio Calculations on Halogen Bond Between N-Br and Electron-donating Groups

    WANG Yan-hua; CHEN Xue-song; ZOU Jian-wei; YU Qing-sen

    2007-01-01

    Ab initio calculations of complexes formed between N-bromosuccinimide and a series of electron-donating groups were performed at the level of MP2/Lanl2DZ* to gain a deeper insight into the nature of the N-Br halogen stronger halogen-bonding complex than the C-Br. A comparison of neutral hydrogen bond complex series reveals that the electron-donating capacities of the atoms decrease in the order, N>O>S; O(sp3)>O(sp2), which is adequate for the C-Br halogen bonding. Interaction energies, in conjunction with the geometrical parameters show that the affinitive capacity of trihalide anions X-3 with N-bromosuccinimide are markedly lower than that of the corresponding X- with N-bromosuccinimide, even lower than those of neutral molecules with N-bromosuccinimide. AIM analyses further confirmed the above results.

  14. Electronic Curves Crossing in Methyl Iodide by Spin–Orbit Ab Initio Calculation

    An ab initio investigation of electronic curve crossing in a methyl iodide molecule is carried out using Spin–Orbit multiconfigurational quasidegenerate perturbation theory. The one-dimensional rigid potential curves and optimized effective curves of low-lying states, including Spin–Orbit coupling and relativistic effects, are calculated. The Spin–Orbit electronic curve crossing between 3Q0+and 1Q1, and the shadow minimum in potential energy curve of 3Q0+ at large internuclear distance are found in both sets of the curves according to the present calculations. The crossing position is in the range of RC–I = 0.2370 ± 00001 nm. Comparisons with other reports are presented. (atomic and molecular physics)

  15. Ab initio electron scattering cross-sections and transport in liquid xenon

    Boyle, G. J.; McEachran, R. P.; Cocks, D. G.; Brunger, M. J.; Buckman, S. J.; Dujko, S.; White, R. D.

    2016-09-01

    Ab initio fully differential cross-sections for electron scattering in liquid xenon are developed from a solution of the Dirac–Fock scattering equations, using a recently developed framework (Boyle et al 2015 J. Chem. Phys. 142 154507) which considers multipole polarizabilities, a non-local treatment of exchange, and screening and coherent scattering effects. A multi-term solution of Boltzmann’s equation accounting for the full anisotropic nature of the differential cross-section is used to calculate transport properties of excess electrons in liquid xenon. The results were found to agree to within 25% of the measured mobilities and characteristic energies over the reduced field range of 10‑4–1 Td. The accuracies are comparable to those achieved in the gas phase. A simple model, informed by highly accurate gas-phase cross-sections, is presented to improve the liquid cross-sections, which was found to enhance the accuracy of the transport coefficient calculations.

  16. Ab initio spectroscopic characterization of borane, BH, in its X1Σ+ electronic state.

    Koput, Jacek

    2015-11-15

    The accurate potential energy and electric dipole moment functions of borane, BH, in its X1Σ+ electronic state have been determined from ab initio calculations using the multireference averaged coupled-pair functional method in conjunction with the correlation-consistent core-valence basis sets up to septuple-zeta quality. The higher-order electron correlation, scalar relativistic, adiabatic, and nonadiabatic effects were discussed. Vibration-rotation energy levels of the (11)BH, (11)BD, (10)BH, and (10)BD isotopologues were predicted to near "spectroscopic" accuracy. For the main isotopologue (11)BH, the adiabatic dissociation energy D0 and the effective equilibrium internuclear distance r(e) were predicted to be 28,469 ± 10 cm(-1) and 1.23214 ± 0.0001 Å, respectively. PMID:26444679

  17. Ab-initio Calculations of Electronic Properties of Boron Phosphide (BP)

    Ejembi, John; Franklin, Lashaunda; Malozovsky, Yuriy; Bagayoko, Diola

    2014-03-01

    We present results from ab-initio, self consistent local density approximation (LDA) calculations of electronic and related properties of zinc blende boron phosphide (BP). We employed a local density approximation (LDA) potential and implemented the linear combination of atomic orbitals (LCAO) formalism. This implementation followed the Bagayoko, Zhao, and Williams (BZW) method, as enhanced by Ekuma and Franklin (BZW-EF). We discuss our preliminary results for the indirect band gap, from Γ to X, of Boron Phosphide. We also report calculated electron and hole effective masses for Boron Phosphide and total (DOS) and partial (pDOS) density of states. Acknowledgments: This research is funded in part by the National Science Foundation (NSF) and the Louisiana Board of Regents, through LASiGMA [Award Nos. EPS- 1003897, NSF (2010-15)-RII-SUBR] and NSF HRD-1002541, the US Department of Energy - National, Nuclear Security Administration (NNSA) (Award No. DE-NA0001861), LaSPACE, and LONI-SUBR.

  18. Ab-initio calculations of electronic, transport, and structural properties of boron phosphide

    Ejembi, J. I.; Nwigboji, I. H.; Franklin, L.; Malozovsky, Y.; Zhao, G. L.; Bagayoko, D., E-mail: diola-bagayoko@subr.edu [Department of Physics, Southern University and A and M College, Baton Rouge, Louisiana 70813 (United States)

    2014-09-14

    We present results from ab-initio, self-consistent density functional theory calculations of electronic and related properties of zinc blende boron phosphide (zb-BP). We employed a local density approximation potential and implemented the linear combination of atomic orbitals formalism. This technique follows the Bagayoko, Zhao, and Williams method, as enhanced by the work of Ekuma and Franklin. The results include electronic energy bands, densities of states, and effective masses. The calculated band gap of 2.02 eV, for the room temperature lattice constant of a=4.5383 Å, is in excellent agreement with the experimental value of 2.02±0.05 eV. Our result for the bulk modulus, 155.7 GPa, agrees with experiment (152–155 GPa). Our predictions for the equilibrium lattice constant and the corresponding band gap, for very low temperatures, are 4.5269 Å and 2.01 eV, respectively.

  19. Structural and electronic properties of lead nanowires: Ab-initio study

    Highlights: → In the present revised manuscript entitled 'Structural and Electronic Properties of Lead Nanowires: Ab-initio study', we have analyzed the stability, electronic properties as well as ground state properties of various atomic configurations of Lead nanowires. → The two-atom zigzag shaped lead nanowire with highest binding energy and lowest total energy has been confirmed as the most stable structure out of the six atomic configurations taken into consideration. → The electronic band structure and density of states have been described in detail with a remarkable observation in case of three-atom triangular lead nanowire having a very small band gap while other atomic configurations are found to be metallic. → The bulk modulus and pressure derivatives for all the stable geometries have also been computed and discussed in the manuscript. The mechanical strength of nanowires has also been discussed in terms of its bulk modulus. → The two-atom ladder shaped nanowire with highest bulk modulus, defends this structure as mechanically stronger than the other tested structure. - Abstract: Ab-initio self-consistent study has been performed to analyze the stability of lead nanowires in its six stable configurations like linear, zigzag, triangular, ladder, square and dumbbell. In the present study, the lowest energy structures have been analyzed under the revised Perdew-Burke-Ernzerhof (revPBE) parameterization of generalized gradient approximation (GGA) potential. The two-atom zigzag shaped atomic configuration with highest binding energy and lowest total energy has been confirmed as the most stable structure out of the six atomic configurations. The electronic band structure and density of states have been discussed in detail with a remarkable observation in case of three-atom triangular lead nanowire having a very small band gap while other configurations are found to be metallic. Bulk modulus, pressure derivatives and lattice parameters for different

  20. Electronic states and nature of bonding of the molecule PdGe by all electron ab initio HF–CI calculations and mass spectrometric equilibrium experiments

    Shim, Irene; Kingcade, Joseph E. , Jr.; Gingerich, Karl A.

    1986-01-01

    In the present work we present all-electron ab initio Hartree–Fock (HF) and configuration interaction (CI) calculations of six electronic states of the PdGe molecule. The molecule is predicted to have a 3Pi ground state and two low-lying excited states 3Sigma− and 1Sigma+. The electronic structure...

  1. Position sensitive detector with semiconductor and image electron tube comprising such a detector

    This invention concerns a position sensitive detector comprising a semiconducting substrate. It also concerns the electron tubes in which the detector may be incorporated in order to obtain an image formed at the tube input by an incident flux of particles or radiation. When a charged particle or group of such particles, electrons in particular, enter the space charge region of an inversely biased semiconductor diode, the energy supplied by these particles releases in the diode a certain number of electron-hole pairs which move in the field existing in the area towards the diode contacts. A corresponding current arises in the connections of this diode which constitutes the signal corresponding to the incident energy. Such a tube or chain of tubes is employed in nuclear medicine for observing parts of the human body, particularly by gamma radiation

  2. All-electron ab initio investigation of the electronic states of the PdC molecule

    Shim, Irene; Gingerich, Karl A.

    2001-01-01

    The electronic structure of transition metal containing molecules are extremely complicated and extensive calculations are required for reliable descriptions. In spite of this the results can often be interpreted in simple terms. The electronic structure of PdC is consistent with the molecular...... orbital diagram, as shown. Corrections for relativistic effects are shown to be extremely important for PdC....

  3. Ab initio calculation of the electronic absorption spectrum of liquid water

    The electronic absorption spectrum of liquid water was investigated by coupling a one-body energy decomposition scheme to configurations generated by classical and Born-Oppenheimer Molecular Dynamics (BOMD). A Frenkel exciton Hamiltonian formalism was adopted and the excitation energies in the liquid phase were calculated with the equation of motion coupled cluster with single and double excitations method. Molecular dynamics configurations were generated by different approaches. Classical MD were carried out with the TIP4P-Ew and AMOEBA force fields. The BLYP and BLYP-D3 exchange-correlation functionals were used in BOMD. Theoretical and experimental results for the electronic absorption spectrum of liquid water are in good agreement. Emphasis is placed on the relationship between the structure of liquid water predicted by the different models and the electronic absorption spectrum. The theoretical gas to liquid phase blue-shift of the peak positions of the electronic absorption spectrum is in good agreement with experiment. The overall shift is determined by a competition between the O–H stretching of the water monomer in liquid water that leads to a red-shift and polarization effects that induce a blue-shift. The results illustrate the importance of coupling many-body energy decomposition schemes to molecular dynamics configurations to carry out ab initio calculations of the electronic properties in liquid phase

  4. Ab initio calculation of the electronic absorption spectrum of liquid water

    Martiniano, Hugo F. M. C.; Galamba, Nuno [Grupo de Física Matemática da Universidade de Lisboa, Av. Professor Gama Pinto 2, 1649-003 Lisboa (Portugal); Cabral, Benedito J. Costa, E-mail: ben@cii.fc.ul.pt [Grupo de Física Matemática da Universidade de Lisboa, Av. Professor Gama Pinto 2, 1649-003 Lisboa (Portugal); Departamento de Química e Bioquímica, Faculdade de Ciências, Universidade de Lisboa, 1749-016 Lisboa (Portugal); Instituto de Física da Universidade de São Paulo, CP 66318, 05314-970 São Paulo, SP (Brazil)

    2014-04-28

    The electronic absorption spectrum of liquid water was investigated by coupling a one-body energy decomposition scheme to configurations generated by classical and Born-Oppenheimer Molecular Dynamics (BOMD). A Frenkel exciton Hamiltonian formalism was adopted and the excitation energies in the liquid phase were calculated with the equation of motion coupled cluster with single and double excitations method. Molecular dynamics configurations were generated by different approaches. Classical MD were carried out with the TIP4P-Ew and AMOEBA force fields. The BLYP and BLYP-D3 exchange-correlation functionals were used in BOMD. Theoretical and experimental results for the electronic absorption spectrum of liquid water are in good agreement. Emphasis is placed on the relationship between the structure of liquid water predicted by the different models and the electronic absorption spectrum. The theoretical gas to liquid phase blue-shift of the peak positions of the electronic absorption spectrum is in good agreement with experiment. The overall shift is determined by a competition between the O–H stretching of the water monomer in liquid water that leads to a red-shift and polarization effects that induce a blue-shift. The results illustrate the importance of coupling many-body energy decomposition schemes to molecular dynamics configurations to carry out ab initio calculations of the electronic properties in liquid phase.

  5. Modulation of electronic properties of silicon carbide nanotubes via sulphur-doping: An ab initio study

    Singh, Ram Sevak; Solanki, Ankit

    2016-03-01

    Silicon carbide nanotubes (SiCNTs) have received a great deal of scientific and commercial interest due to their intriguing properties that include high temperature stability and electronic properties. For their efficient and widespread applications, tuning of electronic properties of SiCNTs is an attractive study. In this article, electronic properties of sulphur doped (S-doped) zigzag (9 , 0) SiCNT is investigated by ab initio calculations based on density functional theory (DFT). Energy band structures and density of states of fully optimized undoped and doped structures with varying dopant concentration are calculated. S-doped on C-site of the nanotube exhibits a monotonic reduction of energy gap with increase in dopant concentration, and the nanotube transforms from semiconductor to metal at high dopant concentration. In case of S-doped on Si-site doping has less influence on modulating electronic structures, which results in reduction of energy gap up to a moderate doping concentration. Importantly, S preferential substitutes of Si-sites and the nanotube with S-doped on Si-site are energetically more stable as compared to the nanotube with S-doped on C-site. The study of tunable electronic properties in S-doped SiCNT may have potential in fabricating nanoelectronic devices, hydrogen storage and gas sensing applications.

  6. Ab initio calculation of the electronic absorption spectrum of liquid water

    Martiniano, Hugo F. M. C.; Galamba, Nuno; Cabral, Benedito J. Costa

    2014-04-01

    The electronic absorption spectrum of liquid water was investigated by coupling a one-body energy decomposition scheme to configurations generated by classical and Born-Oppenheimer Molecular Dynamics (BOMD). A Frenkel exciton Hamiltonian formalism was adopted and the excitation energies in the liquid phase were calculated with the equation of motion coupled cluster with single and double excitations method. Molecular dynamics configurations were generated by different approaches. Classical MD were carried out with the TIP4P-Ew and AMOEBA force fields. The BLYP and BLYP-D3 exchange-correlation functionals were used in BOMD. Theoretical and experimental results for the electronic absorption spectrum of liquid water are in good agreement. Emphasis is placed on the relationship between the structure of liquid water predicted by the different models and the electronic absorption spectrum. The theoretical gas to liquid phase blue-shift of the peak positions of the electronic absorption spectrum is in good agreement with experiment. The overall shift is determined by a competition between the O-H stretching of the water monomer in liquid water that leads to a red-shift and polarization effects that induce a blue-shift. The results illustrate the importance of coupling many-body energy decomposition schemes to molecular dynamics configurations to carry out ab initio calculations of the electronic properties in liquid phase.

  7. Development of an X-ray tube for irradiation experiments using a field emission electron gun

    Kato, Hidetoshi; O`Rourke, Brian E.; Suzuki, Ryoichi; Wang, Jiayu; Ooi, Takashi; Nakajima, Hidetoshi

    2016-01-01

    A new X-ray tube using a ring-shaped emitter as a field emission electron source has been developed. By using a ring shaped cathode, X-rays can be extracted along the axial direction through the central hole. This cylindrically symmetrical design allows for the tube to be arranged in the axial direction with the high voltage target at one end and the X-ray beam at the other. The newly developed X-ray tube can operate at a tube voltage of more than 100 kV and at a tube current of more than 4 mA, and can be used for irradiation experiments with an irradiation dose range from mGy up to kGy. The X-ray tube can be used immediately after turning on (i.e. there is no stand-by time). In the experimental model, we demonstrated stable electron emission at a tube voltage of 100 kV and at a tube current of 4 mA during a 560 h continuous test.

  8. Ab initio investigation of barium-scandium-oxygen coatings on tungsten for electron emitting cathodes

    Vlahos, Vasilios; Booske, John H.; Morgan, Dane

    2010-02-01

    Microwave, x-ray, and radio-frequency radiation sources require a cathode emitting electrons into vacuum. Thermionic B-type dispenser cathodes consist of BaxOz coatings on tungsten (W), where the surface coatings lower the W work function and enhance electron emission. The new and promising class of scandate cathodes modifies the B-type surface through inclusion of Sc, and their superior emissive properties are also believed to stem from the formation of a low work function surface alloy. In order to better understand these cathode systems, density-functional theory (DFT)-based ab initio modeling is used to explore the stability and work function of BaxScyOz on W(001) monolayer-type surface structures. It is demonstrated how surface depolarization effects can be calculated easily using ab initio calculations and fitted to an analytic depolarization equation. This approach enables the rapid extraction of the complete depolarization curve (work function versus coverage relation) from relatively few DFT calculations, useful for understanding and characterizing the emitting properties of novel cathode materials. It is generally believed that the B-type cathode has some concentration of Ba-O dimers on the W surface, although their structure is not known. Calculations suggest that tilted Ba-O dimers are the stable dimer surface configuration and can explain the observed work function reduction corresponding to various dimer coverages. Tilted Ba-O dimers represent a new surface coating structure not previously proposed for the activated B-type cathode. The thermodynamically stable phase of Ba and O on the W surface was identified to be the Ba0.25O configuration, possessing a significantly lower Φ value than any of the Ba-O dimer configurations investigated. The identification of a more stable Ba0.25O phase implies that if Ba-O dimers cover the surface of emitting B-type cathodes, then a nonequilibrium steady state must dominate the emitting surface. The identification of

  9. Role of ab-initio calculations in elucidating properties of hydrated and ammoniated electrons

    The properties of solvated electrons are analyzed in terms of a self-consistent modified continuum model based on the techniques of ab initio molecular quantum mechanics. The model is semiclassical in spirit, employing the quantum mechanical density for the excess charge and the first solvation shell in conjunction with classical electrostatics, and is developed in a general form which can be straightforwardly applied to special cases of interest, such as the solvated mono- and dielectron complexes. The advantages and disadvantages of the technique are discussed in relation to other more empirical approaches. Computational results are presented for excess electrons (mono- and dielectrons) in water and ammonia, and the role of long-range polarization of the medium in localizing the excess charge is analyzed. The variationally determined ground states are characterized in terms of equilibrium solvation shell geometry (appreciable cavities are implied for both water and ammonia), solvation energy, photoionization energy, and charge distribution. The finding of negative spin densities at the first solvent shell protons underscores the importance of a many electron theoretical treatment. Preliminary results for excited states are also reported. The calculated results are compared with experimental and other theoretical data, and the sensitivity of the results to various features of the model is discussed. Particular attention is paid to the number of solvent molecules required to trap the excess electron

  10. Ab initio studies of transition metal complexes and related electron transfer properties

    Ab initio electronic structure calculations have been carried out for various aquo and ammine complexes of Fe, Co, and Ru in their 2+ and 3+ oxidation states. The results of these calculations are used as assessing a variety of factors controlling electron transfer kinetics including the charge-state dependence of various inner shell geometrical parameters and associated vibrational frequencies (metal-ligand and intra-ligand and intra-ligand stretching modes, and librational modes), and the dependence of electron transfer matrix elements on the nature of the ligand and the metal orbital type (/sup t/2/sub g/ vs. e/sub g/). The charge-state dependence of the OH bond lengths in hexa-aquo ions is predicted to yield H/D isotope effects (i.e., fractionation between bulk and first shell water), which should be detectable by neutron scattering experiments on appropriate aqueous solutions. The relationship between these thermodynamic isotope effects, which depend critically on strong OH triple bond O hydrogen bonding between first and second-shell water molecules, and kinetic H/D isotope effects in electron exchange involving hexa-aquo ions will be discussed

  11. Manufacture of glass-fibre-reinforced plastic tubes with the application of accelerated electrons

    Paper deals with one modification of the facility equipped with electron accelerator to ensure engineering development of the process and to produce fiber glass reinforced plastic tubes. The facility may be equipped with 0.7 MeV maximum kinetic energy and up to 10 mA beam current electron accelerator. The electron beam scanning enables to join fiber glass fabric with up to 1 m width polymer. The higher is the melt yield the better are the strength features of the radiatively inoculated polyethylene. One points out the improvement of the long-term strength of tubes exposed to the high temperatures

  12. Effects of 1- and 2-MeV electrons on photomultiplier tubes

    Beatty, M. E., III; Debnam, W. J., Jr.; Meredith, B. D.

    1976-01-01

    Various types of photomultiplier tubes useful for space applications were irradiated with 1- and 2-MeV electrons at Van Allen radiation belt fluxes of 100,000 to 10 millions electrons/sq cm-sec. The increase in the dark current due to electron irradiation was observed at various bias voltages under worst-case conditions (no shielding). Results were presented in the form of dark current plotted against electron flux. All the tubes tested showed extremely large increases in dark current. Tube types 541A, 6217, 6199, and 6903 exhibited the largest increases under irradiation, whereas type 1P22 was affected the least. All the damage observed was transient. The luminescence produced in the optical window probably accounts for a large part of the dark-current increases, but there were some effects possibly due to direct irradiation of the photocathode and dynode chain.

  13. Study of the electron beam welding of tubes to exchanger plates using a portable gun

    The purpose of the study, was to develop equipments and techniques allowing on the one hand, electron beam welding and, on the other hand, inspection of welds joining tubes to exchanger plates. Electron beam welding makes it possible to obtain very high penetration bead width ratios, very varied and reproducible thermal cycles, fast operating rates, welding on vertical walls with no difficulty

  14. AB-INITIO SIMULATION OF ELECTRONIC FEATURES OF HYPERFINE RARE EARTH OXIDE FILMS FOR SENSORY NANOSYSTEMS

    A. V. Gulay

    2014-01-01

    Full Text Available Ab-Initio simulation of electronic features of sensoring nanomaterials based on rare earth oxides has been made by the example of yttrium oxide. The simulation method for thin films of nanometer scale consisted in the simulation of the material layer of the thickness equal to unit crystal cell size has been proposed within the VASP simulation package. The atomic bond breakdown in the crystal along one of the coordinate axes is simulated by the increase of a distance between the atomic layers along this axis up to values at which the value of free energy is stabilized. It has been found that the valence and conductivity bands are not revealed explicitly and the band gap is not formed in the hyperfine rare earth oxide film (at the film thickness close to 1 nm. In fact the hyperfine rare earth oxide film loses dielectric properties which were exhibited clear enough in continuum.

  15. Ab initio study of pressure induced structural and electronic properties in TmPo

    Makode, Chandrabhan, E-mail: cbmakode@gmail.com; Pataiya, Jagdish; Sanyal, Sankar P. [Department of Physics, Barkatullah University, Bhopal-462026 (India); Panwar, Y. S.; Aynyas, Mahendra [Department of Physics, C.S.A. Govt. P.G. College, Sehore-466001 (India)

    2015-06-24

    We report an ab initio calculation of pressure induced structural phase transition and electronic properties of Thulium Polonide (TmPo).The total energy as a function of volume is obtained by means of self-consistent tight binding linear muffin-tin-orbital (TB-LMTO) method within the local density approximation (LDA). It is found that TmPo is stable in NaCl-type (B{sub 1}-phase) structure to CsCl-type (B{sub 2}-phase) structure of this compound in the pressure range of 7.0 GPa. We also calculate the lattice parameter (a{sub 0}), bulk modulus (B{sub 0}), band structure and density of states. From energy diagram it is observed that TmPo exhibit metallic behavior. The calculated values of equilibrium lattice parameter and bulk modulus are in general good agreement.

  16. Ab initio calculation of ionization potential and electron affinity in solid-state organic semiconductors

    Kang, Youngho; Jeon, Sang Ho; Cho, Youngmi; Han, Seungwu

    2016-01-01

    We investigate the vertical ionization potential (IP) and electron affinity (EA) of organic semiconductors in the solid state that govern the optoelectrical property of organic devices using a fully ab initio way. The present method combines the density functional theory and many-body perturbation theory based on G W approximations. To demonstrate the accuracy of this approach, we carry out calculations on several prototypical organic molecules. Since IP and EA depend on the molecular orientation at the surface, the molecular geometry of the surface is explicitly considered through the slab model. The computed IP and EA are in reasonable and consistent agreements with spectroscopic data on organic surfaces with various molecular arrangements. However, the transport gaps are slightly underestimated in calculations, which can be explained by different screening effects between surface and bulk regions.

  17. Electron-scattering form factors for 6Li in the ab initio symmetry-guided framework

    Dytrych, T; Launey, K D; Draayer, J P; Maris, P; Vary, J P; Langr, D; Oberhuber, T

    2015-01-01

    We present an ab initio symmetry-adapted no-core shell-model description for $^{6}$Li. We study the structure of the ground state of $^{6}$Li and the impact of the symmetry-guided space selection on the charge density components for this state in momentum space, including the effect of higher shells. We accomplish this by investigating the electron scattering charge form factor for momentum transfers up to $q \\sim 4$ fm$^{-1}$. We demonstrate that this symmetry-adapted framework can achieve significantly reduced dimensions for equivalent large shell-model spaces while retaining the accuracy of the form factor for any momentum transfer. These new results confirm the previous outcomes for selected spectroscopy observables in light nuclei, such as binding energies, excitation energies, electromagnetic moments, E2 and M1 reduced transition probabilities, as well as point-nucleon matter rms radii.

  18. Lighting sources with a cold cathode electron tube

    Lighting sources with a cold cathode are widely used in electronics. The lamps with a cold cathode are used primarily as sources of white light in optical scanners, digital indicators, display panels and signalling devices. In the paper the advantages of carbonaceous materials as emitters of cold electrons and the possibilities of using them to create a cathode in an electron lamp are discussed. (authors)

  19. All electron ab initio investigations of the electronic states of the FeC molecule

    Shim, Irene; Gingerich, Karl A.

    1999-01-01

    and the relativistic mass-velocity correction have been determined in perturbation calculations. The electronic structure of the FeC molecule is interpreted as antiferromagnetic couplings of the localized angular momenta of the ions Fe+ and C resulting in a triple bond in the valence bond sense. The...

  20. Design and construction of tetrode tube modulator for high power electron accelerator

    A M Poursaleh; SH Kaboli; S Hasel Talab; M MORTAZAVI; S KH Mousavi

    2015-01-01

    In this paper, a high power tetrode tube (TH781-200kW, cw) modulator is designed and implemented. This modulator is used for a part of RF system of the first Iranian high power electron accelerator project with similar structure to Rhodotron accelerator. Regarding to the level of sensitive and importance of TH781 tube the modulator system designed with high accuracy. So beside of power supplies design the control circuits for protection of the tube have been considered. The results of test ...

  1. Field emission from multi-walled carbon nanotubes and its application to electron tubes

    Saito, Y.; Hamaguchi, K.; Uemura, S.; Uchida, K.; Tasaka, Y.; Ikazaki, F.; Yumura, M.; Kasuya, A.; Nishina, Y.

    Field emission from closed and open-ended multi-walled nanotubes (MWNTs) was studied by field-emission microscopy. As an application of nanotube field emitters, we manufactured lighting elements with the structure of a triode-type vacuum tube by replacing the conventional thermionic cathodes with the MWNT field emitters. Stable electron emission, adequate luminance and long life of the tubes have been demonstrated.

  2. Tunneling of electrons via rotor-stator molecular interfaces: Combined ab initio and model study

    Petreska, Irina; Ohanesjan, Vladimir; Pejov, Ljupčo; Kocarev, Ljupčo

    2016-07-01

    Tunneling of electrons through rotor-stator anthracene aldehyde molecular interfaces is studied with a combined ab initio and model approach. Molecular electronic structure calculated from first principles is utilized to model different shapes of tunneling barriers. Together with a rectangular barrier, we also consider a sinusoidal shape that captures the effects of the molecular internal structure more realistically. Quasiclassical approach with the Simmons' formula for current density is implemented. Special attention is paid on conformational dependence of the tunneling current. Our results confirm that the presence of the side aldehyde group enhances the interesting electronic properties of the pure anthracene molecule, making it a bistable system with geometry dependent transport properties. We also investigate the transition voltage and we show that conformation-dependent field emission could be observed in these molecular interfaces at realistically low voltages. The present study accompanies our previous work where we investigated the coherent transport via strongly coupled delocalized orbital by application of Non-equilibrium Green's Function Formalism.

  3. A Simple ab Initio Model for the Hydrated Electron That Matches Experiment.

    Kumar, Anil; Walker, Jonathan A; Bartels, David M; Sevilla, Michael D

    2015-08-27

    Since its discovery over 50 years ago, the "structure" and properties of the hydrated electron have been a subject for wonderment and also fierce debate. In the present work we seriously explore a minimal model for the aqueous electron, consisting of a small water anion cluster embedded in a polarized continuum, using several levels of ab initio calculation and basis set. The minimum energy "zero Kelvin" structure found for any 4-water (or larger) anion cluster, at any post-Hartree–Fock theory level, is very similar to a recently reported embedded-DFT-in-classical-water-MD simulation (Uhlig, Marsalek, and Jungwirth, J. Phys. Chem. Lett. 2012, 3, 3071−3075), with four OH bonds oriented toward the maximum charge density in a small central "void". The minimum calculation with just four water molecules does a remarkably good job of reproducing the resonance Raman properties, the radius of gyration derived from the optical spectrum, the vertical detachment energy, and the hydration free energy. For the first time we also successfully calculate the EPR g-factor and (low temperature ice) hyperfine couplings. The simple tetrahedral anion cluster model conforms very well to experiment, suggesting it does in fact represent the dominant structural motif of the hydrated electron. PMID:26275103

  4. Ab-Initio Calculations of Electronic Properties of InP and GaP

    Malozovsky, Y.; Franklin, L.; Ekuma, E. C.; Zhao, G. L.; Bagayoko, D.

    2013-06-01

    We present results from ab-initio, self-consistent local density approximation (LDA) calculations of electronic and related properties of zinc blende indium phosphide (InP) and gallium phosphide (GaP). We employed a LDA potential and implemented the linear combination of atomic orbitals (LCAO) formalism. This implementation followed the Bagayoko, Zhao and Williams (BZW) method, as enhanced by Ekuma and Franklin (BZW-EF). This method searches for the optimal basis set that yields the minima of the occupied energies. This search entails increases of the size of the basis set and the related modifications of angular symmetry and of radial orbitals. Our calculated, direct band gap of 1.398 eV (1.40 eV), at the Γ point, is in excellent agreement with experimental values, for InP, and our preliminary result for the indirect gap of GaP is 2.135 eV, from the Γ to X high symmetry points. We have also calculated electron and hole effective masses for both InP and GaP. These calculated properties also agree with experimental findings. We conclude that the BZW-EF method could be employed in calculations of electronic properties of high-Tc superconducting materials to explain their complex properties.

  5. Ab-initio electron scattering cross-sections and transport in liquid xenon

    Boyle, Greg; Cocks, Daniel; Brunger, Michael; Buckman, Steve; Dujko, Sasa; White, Ron

    2016-01-01

    Ab-initio electron - liquid phase xenon fully differential cross-sections for electrons scattering in liquid xenon are developed from a solution of the Dirac-Fock scattering equations, using a recently developed framework [1] which considers multipole polarizabilities, a non-local treatment of exchange, and screening and coherent scattering effects. A multi-term solution of Boltzmann's equation accounting for the full anisotropic nature of the differential cross-section is used to calculate transport properties of excess electrons in liquid xenon. The results were found to agree to within 25% of the measured mobilities and characteristic energies over the reduced field range of 10^{-4} to 1 Td. The accuracies are comparable to those achieved in the gas phase. A simple model, informed by highly accurate gas-phase cross-sections, is presented to transform highly accurate gas-phase cross-sections to improve the liquid cross-sections, which was found to enhance the accuracy of the transport coefficient calculatio...

  6. On the feasibility of ab initio electronic structure calculations for Cu using a single s orbital basis

    Hegde, Ganesh, E-mail: ganesh.h@ssi.samsung.com; Bowen, R. Chris [Advanced Logic Lab, Samsung Semiconductor Inc., Austin, TX 78754 (United States)

    2015-10-15

    The accuracy of a single s-orbital representation of Cu towards enabling multi-thousand atom ab initio calculations of electronic structure is evaluated in this work. If an electrostatic compensation charge of 0.3 electron per atom is used in this basis representation, the electronic transmission in bulk and nanocrystalline Cu can be made to compare accurately to that obtained with a Double Zeta Polarized basis set. The use of this representation is analogous to the use of single band effective mass representation for semiconductor electronic structure. With a basis of just one s-orbital per Cu atom, the representation is extremely computationally efficient and can be used to provide much needed ab initio insight into electronic transport in nanocrystalline Cu interconnects at realistic dimensions of several thousand atoms.

  7. On the feasibility of ab initio electronic structure calculations for Cu using a single s orbital basis

    The accuracy of a single s-orbital representation of Cu towards enabling multi-thousand atom ab initio calculations of electronic structure is evaluated in this work. If an electrostatic compensation charge of 0.3 electron per atom is used in this basis representation, the electronic transmission in bulk and nanocrystalline Cu can be made to compare accurately to that obtained with a Double Zeta Polarized basis set. The use of this representation is analogous to the use of single band effective mass representation for semiconductor electronic structure. With a basis of just one s-orbital per Cu atom, the representation is extremely computationally efficient and can be used to provide much needed ab initio insight into electronic transport in nanocrystalline Cu interconnects at realistic dimensions of several thousand atoms

  8. High reliability K-band electron tubes for satellite communication

    Hirata, H.; Kawashima, F.

    1980-09-01

    Design methods and performance results for long life and high reliability satellite TWT and high power klystron with wide band tunability are presented. Emphasis is placed on problems observed during early operation. Tuning instability is solved by analyzing possible spurious modes at the tuner and by designing a structure to suppress spurious modes. A feedback mechanism is also discussed to handle instability in preset-tuning. Cathode design, electron beam focusing, and electron gun structure at a high frequency band are examined.

  9. In Tube Integrated Electronic Nose System on a Flexible Polymer Substrate

    Gerhard Tröster

    2012-10-01

    Full Text Available The fabrication of electronic devices, such as gas sensors on flexible polymer substrates, enables the use of electronics in applications where conventional devices on stiff substrates could not be used. We demonstrate the development of a new intra-tube electronic-nose (e-nose gas sensor device with multiple sensors fabricated and integrated on a flexible substrate. For this purpose, we developed a new method of fabricating a sensor array of four gas sensors on a flexible polymer substrate. The method allowed the use of lithography techniques to pattern different polymers with a broad range of solubility parameters. Conductive polymer composites were used as a gas sensitive layer due to the high stretchability of the material. Each of the 30 e-nose devices on one substrate was designed to fit on a polymer strip with a width of 2 mm. A single e-nose strip was successfully integrated into the inlet tube of a gas-measurement apparatus with an inner-tube diameter of 3 mm. Using the e-nose, we were able to differentiate between four different volatile solvent vapors. The tube-integrated e-nose outperformed a chamber-integrated e-nose of the same type in terms of response time and flow-rate influences. The sensor array inside the tube showed a faster response time and detected short pulses of analyte exposure compared to the same sensor array outside of the tube. We measured gas flow rates from 1,000 to 30 sccm without significant changes in sensor performance using this intra-tube e-nose prototype. The tube could be bent to radii < 15 mm with a sensor performance similar to an unbent sensor.

  10. Compact infrared laser source based on a field-emission electron tube

    Demidov, S.S.; Kozina, G.S.; Kurbatov, L.N.; Myasnikov, A.F.; Rudnevskii, V.S.

    1978-09-01

    A compact semiconductor laser was constructed. This laser was pumped by a beam of fast electrons and its pulsed output radiation power was approx.100 kW. Measurements were made of the principal parameters of laser radiation emitted by multielement waveguide targets excited by an electron beam generated in a field-emission tube. The transverse distribution of the current density was investigated and the maximum energy of the pump electrons was determined.

  11. A scanning drift tube apparatus for spatio-temporal mapping of electron swarms

    Korolov, I.; Vass, M.; Bastykova, N. Kh.; Donko, Z.

    2016-01-01

    A "scanning" drift tube apparatus, capable of mapping of the spatio-temporal evolution of electron swarms, developing between two plane electrodes under the effect of a homogeneous electric field, is presented. The electron swarms are initiated by photoelectron pulses and the temporal distributions of the electron flux are recorded while the electrode gap length (at a fixed electric field strength) is varied. Operation of the system is tested and verified with argon gas, the measured data are...

  12. Encapsulation of Viscous Foods in Agar Gel Tubes for Electron Microscopy

    Kalab, Miloslav

    1988-01-01

    Viscous food is aspirated into a glass capillary tube with the inner diameter of approximately 0.5 mm if the food is to be examined by transmission electron microscopy. If the sample is destined for examination by scanning electron microscopy, it is aspirated into a Pasteur pipette having the diameter of 1.0 mm. In each case, the lower end of the glass tube is sealed with a droplet of 40°C warm 3% agar sol. After the sol solidifies, the pipette is dipped in the same agar sol and a coating, 0....

  13. PSI3: an open-source Ab Initio electronic structure package.

    Crawford, T Daniel; Sherrill, C David; Valeev, Edward F; Fermann, Justin T; King, Rollin A; Leininger, Matthew L; Brown, Shawn T; Janssen, Curtis L; Seidl, Edward T; Kenny, Joseph P; Allen, Wesley D

    2007-07-15

    PSI3 is a program system and development platform for ab initio molecular electronic structure computations. The package includes mature programming interfaces for parsing user input, accessing commonly used data such as basis-set information or molecular orbital coefficients, and retrieving and storing binary data (with no software limitations on file sizes or file-system-sizes), especially multi-index quantities such as electron repulsion integrals. This platform is useful for the rapid implementation of both standard quantum chemical methods, as well as the development of new models. Features that have already been implemented include Hartree-Fock, multiconfigurational self-consistent-field, second-order Møller-Plesset perturbation theory, coupled cluster, and configuration interaction wave functions. Distinctive capabilities include the ability to employ Gaussian basis functions with arbitrary angular momentum levels; linear R12 second-order perturbation theory; coupled cluster frequency-dependent response properties, including dipole polarizabilities and optical rotation; and diagonal Born-Oppenheimer corrections with correlated wave functions. This article describes the programming infrastructure and main features of the package. PSI3 is available free of charge through the open-source, GNU General Public License. PMID:17420978

  14. Ab-initio Electronic, Transport and Related Properties of Zinc Blende Boron Arsenide (zb-BAs)

    Nwigboji, Ifeanyi H.; Malozovsky, Yuriy; Bagayoko, Diola

    We present results from ab-initio, self-consistent density functional theory (DFT) calculations of electronic, transport, and bulk properties of zinc blende boron arsenide (zb-BAs). We utilized a local density approximation (LDA) potential and the linear combination of atomic orbital (LCAO) formalism. Our computational technique follows the Bagayoko, Zhao, and Williams method, as enhanced by Ekuma and Franklin. Our results include electronic energy bands, densities of states, and effective masses. We explain the agreement between these findings, including the indirect band gap, and available, corresponding, experimental ones. This work confirms the capability of DFT to describe accurately properties of materials, provided the computations adhere to the conditions of validity of DFT [AIP Advances, 4, 127104 (2014)]. Acknowledgments: This work was funded in part by the National Science Foundation (NSF) and the Louisiana Board of Regents, through LASiGMA [Award Nos. EPS- 1003897, NSF (2010-15)-RII-SUBR] and NSF HRD-1002541, the US Department of Energy - National, Nuclear Security Administration (NNSA) (Award No. DE- NA0002630), LaSPACE, and LONI-SUBR.

  15. Ab-initio Calculations of Accurate Electronic Properties of ZnS

    Khamala, Bethuel; Franklin, Loushanda; Malozovski, Yuriy; Stewart, Anthony; Bagayoko, Diola; Bagayoko Research Group Team

    2014-03-01

    We present the results from ab-initio, self consistent, local density approximation (LDA) calculations of the electronic and related properties of zinc-blende zinc sulphide (zb-ZnS). We employed the Ceperley and Alder LDA potential and the linear combination of atomic orbital (LCAO) formalism in our non-relativistic computations. The implementation of the LCAO formalism followed the Bagayoko, Zhao, and Williams method as enhanced by Ekuma and Franklin (BZW-EF). The BZW-EF method includes a methodical search for the optimal basis set that yields the minima of the occupied energies. This search entails increasing the size of the basis set and related modifications of angular symmetry and of radial orbitals. Our calculated, direct gap of 3.725 eV, at the Γ point, is in excellent agreement with experiment. We have also calculated the total (DOS) and partial (pDOS) densities of states, electron and hole effective masses and total energies that agree very well with available, corresponding experimental results. Acknowledgement: This research is funded in part by the National Science Foundation (NSF) and the Louisiana Board of Regents, through LASiGMA [Award Nos. EPS- 1003897, NSF (2010-15)-RII-SUBR] and NSF HRD-1002541, the US Department of Energy - National, Nuclear Security Administration (NNSA) (Award No. DE-NA0001861), LaSPACE, and LONI-SUBR.

  16. Ab initio prediction of electronic, transport and bulk properties of Li2S

    Malozovsky, Yuriy; Franklin, Lashounda; Ekuma, Chinedu; Bagayoko, Diola

    2015-08-01

    In this paper, we present results from ab initio, self-consistent, local density approximation (LDA) calculations of electronic and related properties of cubic antifluorite (anti-CaF2) lithium sulfide (Li2S). Our nonrelativistic computations implemented the linear combination of atomic orbital (LCAO) formalism following the Bagayoko, Zhao and Williams method, as enhanced by Ekuma and Franklin (BZW-EF). Consequently, using several self-consistent calculations with increasing basis sets, we searched for the smallest basis set that yields the absolute minima of the occupied energies. The outcomes of the calculation with this basis set, called the optimal basis set, have the full physical content of density functional theory (DFT). Our calculated indirect band gap, from Γ to X, is 3.723 eV, for the low temperature experimental lattice constant of 5.689 Å. The predicted indirect band gap of 3.702 eV is obtained for the computationally determined equilibrium lattice constant of 5.651 Å. We have also calculated the total density of states (DOS) and partial densities of states (pDOS), electron and hole effective masses and the bulk modulus of Li2S. Due to a lack of experimental results, most of the calculated ones reported here are predictions for this material suspected of exhibiting a high temperature superconductivity similar to that of MgB2.

  17. Ab-Initio Computations of Electronic and Related Properties of cubic Lithium Selenide (Li2Se)

    Goita, Abdoulaye; Nwigboji, Ifeanyi H.; Malozovsky, Yuriy; Bagayoko, Diola

    We present theoretical predictions, from ab-initio, self-consistent calculations, of electronic and related properties of cubic lithium selenide (Li2Se). We employed a local density approximation (LDA) potential and the linear combination of atomic orbitals (LCAO). We performed the computations following the Bagayoko, Zhao, and Williams (BZW) method, as enhanced by Ekuma and Franklin (BZW-EF). Our results include electronic energies, total and partial densities of states, effective masses, and the bulk modulus. The theoretical equilibrium lattice constant is 5.882 Å. We found cubic Li2Se to have a direct band gap of 4.363 eV (prediction), at Γ. This gap is 4.065 eV for a room temperature lattice constant of 6.017 Å. The calculated bulk modulus is 31.377 GPa. Acknowledgments: This work was funded in part by the National Science Foundation (NSF) and the Louisiana Board of Regents, through LASiGMA [Award Nos. EPS- 1003897, NSF (2010-15)-RII-SUBR] and NSF HRD-1002541, the US Department of Energy - National, Nuclear Security Administration (NNSA) (Award No. DE- NA0002630), LaSPACE, and LONI-SUBR.

  18. Structural, dynamical, electronic, and bonding properties of laser-heated silicon: An ab initio molecular-dynamics study

    Silvestrelli, P.-L.; Alavi, A.; Parrinello, M.; Frenkel, D.

    1997-01-01

    The method of ab initio molecular dynamics, based on finite-temperature density-functional theory, is used to simulate laser heating of crystalline silicon. We found that a high concentration of excited electrons dramatically weakens the covalent bonding. As a result the system undergoes a melting t

  19. Ab initio electronic structure and correlations in pristine and potassium-doped molecular crystals of copper phthalocyanine

    Giovannetti, Gianluca; Brocks, Geert; Brink, van den Jeroen

    2008-01-01

    We investigate the effect that potassium intercalation has on the electronic structure of copper phthalocyanine (CuPc) molecular crystals by means of ab initio density functional calculations. Pristine CuPc (in its alpha and beta structures) is found to be an insulator containing local magnetic mome

  20. Structural, dynamical, electronic, and bonding properties of laser-heated silicon: An ab initio molecular-dynamics study

    Silvestrelli, P.-L.; Alavi, A; Parrinello, M.; Frenkel, D

    1997-01-01

    The method of ab initio molecular dynamics, based on finite-temperature density-functional theory, is used to simulate laser heating of crystalline silicon. We found that a high concentration of excited electrons dramatically weakens the covalent bonding. As a result the system undergoes a melting transition to a metallic state. We studied several structural, dynamical, electronic, and bonding properties of this phase of silicon. In contrast to ordinary liquid silicon, this liquid is characte...

  1. Rate and pileup studies for photomultiplier tubes/bases and some electronics

    The shift in the electron transit time of a reference pulse due to preceding the pulse with a 100 pulse burst at a rate up to 20 MHz was found to be less than a couple of picoseconds for the two types of photomultiplier tubes and bases intended for use in the new muon (g-2) experiment. Timing shifts of the photomultiplier tubes due to bringing two pulses to within 10 ns of each other were found to be purely from a tail effect. The change in pulse area from the photomultiplier tubes from high rate and pileup was found to be less than a few parts per thousand. The performance of some commonly used electronics was also tested under high rate conditions. (orig.)

  2. Continuum-atomistic simulation of picosecond laser heating of copper with electron heat capacity from ab initio calculation

    Ji, Pengfei

    2016-01-01

    On the basis of ab initio quantum mechanics (QM) calculation, the obtained electron heat capacity is implemented into energy equation of electron subsystem in two temperature model (TTM). Upon laser irradiation on the copper film, energy transfer from the electron subsystem to the lattice subsystem is modeled by including the electron-phonon coupling factor in molecular dynamics (MD) and TTM coupled simulation. The results show temperature and thermal melting difference between the QM-MD-TTM integrated simulation and pure MD-TTM coupled simulation. The successful construction of the QM-MD-TTM integrated simulation provide a general way that is accessible to other metals in laser heating.

  3. Design of spherical electron gun for ultra high frequency, CW power inductive output tube

    Kaushik, Meenu; Joshi, L. M.

    2016-03-01

    Inductive Output Tube (IOT) is an amplifier that usually operates in UHF range. It is an electron tube whose basic structure is similar to conventional vacuum devices. This device is widely used in broadcast applications but is now being explored for scientific applications also specifically, particle accelerators and fusion plasma heating purposes. The paper describes the design approach of a spherical gridded electron gun of a 500 MHz, 100 kW CW power IOT. The electron gun structure has been simulated and optimized for operating voltage and current of 40kV and 3.5 A respectively. The electromagnetic analysis of this spherical electron gun has been carried out in CST and TRAK codes.

  4. Methods of measurements on incidental X-radiation from electron tubes

    The standard describes the method for detection of x-radiation and the method for the direct and indirect measurement of field pattern and exposure rate of random incidental radiation emanating from high voltage electron tubes. Required apparatus and calibration procedure for the exposure rate meter or film mount are described. (M.G.B.)

  5. Electron tubes and image intensifiers; Proceedings of the Meeting, San Jose, CA, Feb. 10, 11, 1992

    Johnson, C.B.; Laprade, B.N. (Litton Electron Devices, Tempe, AZ (United States) Galileo Electro-Optics Corp., Sturbridge, MA (United States))

    1992-01-01

    Various papers on electron tubes and image intensifiers are presented. Individual topics addressed include: high-performance LLTV CCD camera for nighttime pilotage, characterization and modelling of microchannel-plate intensified-CCD SNR variations with image size, high-resolution vidicon-based readout system for photon-counting streak camera applications, advancement in microchannel-plate technology, and fractal multifiber microchannel plates.

  6. Electron tubes and image intensifiers; Proceedings of the Meeting, San Jose, CA, Feb. 10, 11, 1992

    Johnson, C. B.; Laprade, Bruce N.

    Various papers on electron tubes and image intensifiers are presented. Individual topics addressed include: high-performance LLTV CCD camera for nighttime pilotage, characterization and modelling of microchannel-plate intensified-CCD SNR variations with image size, high-resolution vidicon-based readout system for photon-counting streak camera applications, advancement in microchannel-plate technology, and fractal multifiber microchannel plates.

  7. Distribution of Energy Deposited in Plastic Tubing and Copper-Wire Insulation by Electron Beam Irradiation

    Pedersen, Walther Batsberg; Miller, Arne; Pejtersen, K.;

    1978-01-01

    uniformly as possible, usually by means of a multipass arrangement. In the present study, using irradiation by a scanned 0.4 MeV electron beam, measurements were made of high-resolution distributions of absorbed dose in polyethylene tubing and copper wire coated with polyethylene, nylon, or polyvinyl...

  8. A study of the new hemispherical 6-dynodes PMT from electron tubes

    Ostankov, A P; Lorenz, E; Martínez, M; Mirzoyan, R

    2000-01-01

    The main electro-optical properties of the new fast and low-gain hemispherical PMT from Electron Tubes Ltd. have been studied. This PMT is considered as photosensor for the camera of the 17 m diameter air Cherenkov telescope MAGIC to be installed in two years at Canary Island La Palma. The dependence of the single-electron resolution and afterpulse rates as well as linearity on the interdynode voltages have been studied in detail.

  9. A study of the new hemispherical 6-dynodes PMT from electron tubes

    The main electro-optical properties of the new fast and low-gain hemispherical PMT from Electron Tubes Ltd. have been studied. This PMT is considered as photosensor for the camera of the 17 m diameter air Cherenkov telescope MAGIC to be installed in two years at Canary Island La Palma. The dependence of the single-electron resolution and afterpulse rates as well as linearity on the interdynode voltages have been studied in detail

  10. A study of the new hemispherical 6-dynodes PMT from electron tubes

    Ostankov, A. E-mail: ostankov@ifae.es; Paneque, D.; Lorenz, E.; Martinez, M.; Mirzoyan, R

    2000-03-11

    The main electro-optical properties of the new fast and low-gain hemispherical PMT from Electron Tubes Ltd. have been studied. This PMT is considered as photosensor for the camera of the 17 m diameter air Cherenkov telescope MAGIC to be installed in two years at Canary Island La Palma. The dependence of the single-electron resolution and afterpulse rates as well as linearity on the interdynode voltages have been studied in detail.

  11. A study of the new hemispherical 6-dynodes PMT from electron tubes

    Ostankov, A.; Paneque, D.; Lorenz, E.; Martinez, M.; Mirzoyan, R.

    2000-03-01

    The main electro-optical properties of the new fast and low-gain hemispherical PMT from Electron Tubes Ltd. have been studied. This PMT is considered as photosensor for the camera of the 17 m diameter air Cherenkov telescope MAGIC to be installed in two years at Canary Island La Palma. The dependence of the single-electron resolution and afterpulse rates as well as linearity on the interdynode voltages have been studied in detail.

  12. Ion sputter textured graphite. [anode collector plates in electron tube devices

    Sovey, J. S.; Forman, R.; Curren, A. N.; Wintucky, E. G. (Inventor)

    1982-01-01

    A specially textured surface of pyrolytic graphite exhibits extremely low yields of secondary electrons and reduced numbers of reflected primary electrons after impingement of high energy primary electrons. An ion flux having an energy between 500 eV and 1000 eV and a current density between 1.0 mA/sq cm and 6.0 mA/sq cm produces surface roughening or texturing which is in the form of needles or spines. Such textured surfaces are especially useful as anode collector plates in high efficiency electron tube devices.

  13. Self-pinching of a relativistic electron bunch in a drift tube

    Parazzoli, Claudio G.; Koltenbah, Benjamin E. C.

    1997-01-01

    Electron bunches with charge densities $\\rho$ of the order of $10^2$ to $10^3$ [nC/cm$^3$], energies between $20.$ and $100.$ [MeV], peak current $>100$ [A], bunch lengths between 0.3 and 1.8 [cm], and bunch charge of 2.0 to $20.$ [nC] are relevant to the design of Free Electron Lasers and future linear colliders. In this paper we present the results of numerical simulations performed with a particle in a cell (pic) code of an electron bunch in a drift tube. The electron bunch has cylindrical...

  14. Computer Aided Design of Depressed Collectors for High Power Electron Tubes

    Singh, A.; Valfells, A.; Kolander, M.; Granatstein, V. L.

    2003-12-01

    We present an overview of techniques and computer codes developed by us for systematic design of depressed collectors with special reference to devices that use gyrating electron beams. These techniques facilitate achievement of high power levels in electron tubes. ProfilEM is an aid to controlling the trajectories of primary electrons. BSCAT provides for tracing the trajectories of backscattered electrons. Multiple generations of backscatter can be obtained, while keeping the number of rays to be tracked within manageable limits. We describe examples of applying these codes to the case of two-stage depressed collectors for a 1.5 MW 110 GHz gyrotron.

  15. Ab-initio Calculations of Accurate Electronic Properties of Wurzite AlN

    Nwigboji, Ifeanyi; Malozovsky, Yuriy; Bagayoko, Diola; Bagayoko Research Group Team

    2014-03-01

    We present results from ab-initio, self consistent local density approximation (LDA) calculations of electronic and related properties of wurtzite Aluminum Nitride (w-AlN). Our non-relativistic computations employed the Ceperley and Alder LDA potential and the linear combination of atomic orbital (LCAO) formalism. The implementation of the LCAO formalism followed the Bagayoko, Zhao, and Williams' method as enhanced by Ekuma and Franklin (BZW-EF). The BZW-EF method verifiably obtains the minima of the occupied energies; these minima provide the most variationally and physically valid density functional theory (DFT) description of the ground states of materials under study. Our preliminary results for w-AlN show that w-AlN has a direct band gap of 5.82 eV at the Γ point. The preliminary energy bands were obtained with a basis set comprising 48 functions. None of the several, larger basis sets tested to date led to occupied energies lower than those obtained with the above 48. While most previous LDA calculations are 2 eV smaller or more than the experimental value of 5.9 eV that is in excellent agreement with our finding, considering the typical experimental uncertainty of 0.2 eV for absorption measurements on AlN. We also discuss our calculated density of states (DOS) and partial densities of states (pDOS).

  16. Investigation of using shrinking method in construction of Institute for Research in Fundamental Sciences Electron Linear Accelerator TW-tube (IPM TW-Linac tube)

    Due to Iran's growing need for accelerators in various applications, IPM's electron Linac project has been defined. This accelerator is a 15 MeV energy S-band traveling-wave accelerator which is being designed and constructed based on the klystron that has been built in Iran. Based on the design, operating mode is π /2 and the accelerating chamber consists of two 60cm long tubes with constant impedance and a 30cm long buncher. Amongst all construction methods, shrinking method is selected for construction of IPM's electron Linac tube because it has a simple procedure and there is no need for large vacuum or hydrogen furnaces. In this paper, different aspects of this method are investigated. According to the calculations, linear ratio of frequency alteration to radius change is 787.8 MHz/cm, and the maximum deformation at the tube wall where disks and the tube make contact is 2.7μ m. Applying shrinking method for construction of 8- and 24-cavity tubes results in satisfactory frequency and quality factor. Average deviations of cavities frequency of 8- and 24-cavity tubes to the design values are 0.68 MHz and 1.8 MHz respectively before tune and 0.2 MHz and 0.4 MHz after tune. Accelerating tubes, buncher, and high power couplers of IPM's electron linac are constructed using shrinking method

  17. Ab initio quantum Monte Carlo simulations of the uniform electron gas without fixed nodes

    Groth, S.; Schoof, T.; Dornheim, T.; Bonitz, M.

    2016-02-01

    The uniform electron gas (UEG) at finite temperature is of key relevance for many applications in the warm dense matter regime, e.g., dense plasmas and laser excited solids. Also, the quality of density functional theory calculations crucially relies on the availability of accurate data for the exchange-correlation energy. Recently, results for N =33 spin-polarized electrons at high density, rs=r ¯/aB≲4 , and low temperature have been obtained with the configuration path integral Monte Carlo (CPIMC) method [T. Schoof et al., Phys. Rev. Lett. 115, 130402 (2015), 10.1103/PhysRevLett.115.130402]. To achieve these results, the original CPIMC algorithm [T. Schoof et al., Contrib. Plasma Phys. 51, 687 (2011), 10.1002/ctpp.201100012] had to be further optimized to cope with the fermion sign problem (FSP). It is the purpose of this paper to give detailed information on the manifestation of the FSP in CPIMC simulations of the UEG and to demonstrate how it can be turned into a controllable convergence problem. In addition, we present new thermodynamic results for higher temperatures. Finally, to overcome the limitations of CPIMC towards strong coupling, we invoke an independent method—the recently developed permutation blocking path integral Monte Carlo approach [T. Dornheim et al., J. Chem. Phys. 143, 204101 (2015), 10.1063/1.4936145]. The combination of both approaches is able to yield ab initio data for the UEG over the entire density range, above a temperature of about one half of the Fermi temperature. Comparison with restricted path integral Monte Carlo data [E. W. Brown et al., Phys. Rev. Lett. 110, 146405 (2013), 10.1103/PhysRevLett.110.146405] allows us to quantify the systematic error arising from the free particle nodes.

  18. Quantum mechanics of an electron in a homogeneous magnetic field and a singular magnetic flux tube

    Thienel, H. -P.

    1998-01-01

    The eigenvalue problem of the Hamiltonian of an electron confined to a plane and subjected to a perpendicular time-independent magnetic field which is the sum of a homogeneous field and an additional field contributed by a singular flux tube, i.e. of zero width, is investigated. Since both a direct approach based on distribution-valued operators and a limit process starting from a non-singular flux tube, i.e. of finite size, fail, an alternative method is applied leading to consistent results...

  19. Tuning of Electron States of Transition Metal’s Catalysts Using Acceptor’s Atoms: ab initio Calculation

    R.M. Balabai

    2016-06-01

    Full Text Available Within the methods of density functional theory and ab initio pseudopotential, we have obtained the spatial distributions of the density of valence electron and the electronic energy spectrum for the small clusters from the atoms of Cu, Ni, Co, O, Si with the aim to determine the mechanisms of their high catalytic activity. Electron’s levels of catalyst guide course of chemical reaction. We explored, that the organization of electronic states of nanocatalysts on the basis of transition metals possible control by changing the spatial organization of clusters and adding electronegative atoms.

  20. James Webb Space Telescope Mid Infra-Red Instrument Pulse-Tube Cryocooler Electronics

    Harvey, D.; Flowers, T.; Liu, N.; Moore, K.; Tran, D.; Valenzuela, P.; Franklin, B.; Michaels, D.

    2013-01-01

    The latest generation of long life, space pulse-tube cryocoolers require electronics capable of controlling self-induced vibration down to a fraction of a newton and coldhead temperature with high accuracy down to a few kelvin. Other functions include engineering diagnostics, heater and valve control, telemetry and safety protection of the cryocooler subsystem against extreme environments and operational anomalies. The electronics are designed to survive the thermal, vibration, shock and radiation environment of launch and orbit, while providing a design life in excess of 10 years on-orbit. A number of our current generation high reliability radiation-hardened electronics units are in various stages of integration on several space flight payloads. This paper describes the features and performance of our latest flight electronics designed for the pulse-tube cryocooler that is the pre-cooler for a closed cycle Joule-Thomson cooler providing 6K cooling for the James Webb Space Telescope (JWST) Mid Infra-Red Instrument (MIRI). The electronics is capable of highly accurate temperature control over the temperature range from 4K to 15K. Self-induced vibration is controlled to low levels on all harmonics up to the 16th. A unique active power filter controls peak-to-peak reflected ripple current on the primary power bus to a very low level. The 9 kg unit is capable of delivering 360W continuous power to NGAS's 3-stage pulse-tube High-Capacity Cryocooler (HCC).

  1. Efficient Ab-Initio Electron Transport Calculations for Heterostructures by the Nonequilibrium Green’s Function Method

    Hirokazu Takaki

    2014-01-01

    Full Text Available We present an efficient computation technique for ab-initio electron transport calculations based on density functional theory and the nonequilibrium Green’s function formalism for application to heterostructures with two-dimensional (2D interfaces. The computational load for constructing the Green’s functions, which depends not only on the energy but also on the 2D Bloch wave vector along the interfaces and is thus catastrophically heavy, is circumvented by parallel computational techniques with the message passing interface, which divides the calculations of the Green’s functions with respect to energy and wave vectors. To demonstrate the computational efficiency of the present code, we perform ab-initio electron transport calculations of Al(100-Si(100-Al(100 heterostructures, one of the most typical metal-semiconductor-metal systems, and show their transmission spectra, density of states (DOSs, and dependence on the thickness of the Si layers.

  2. Towards efficient ab initio calculations of electron scattering by polyatomic molecules: II. Efficient evaluation of exchange integrals

    Čársky, Petr

    2010-01-01

    Roč. 43, č. 17 (2010), s. 175204. ISSN 0953-4075 R&D Projects: GA MŠk OC09079; GA MŠk(CZ) OC10046; GA ČR GA202/08/0631 Institutional research plan: CEZ:AV0Z40400503 Keywords : ab initio calculations * electron scattering * polyatomic molecules Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 1.902, year: 2010

  3. Studies of prepulses and late pulses in the 8'' electron tubes series of photomultipliers

    Lubsandorzhiev, B K; Vasilev, R V; Wright, A G

    2000-01-01

    In this article we describe the main results of the study of prepulses and late pulses in the 8'' Electron Tubes series of photomultipliers. Photomultipliers with large hemispherical photocathodes are used widely in many large-scale underground and underwater experiments where precision timing plays a crucial role. The measurements carried out with the aim of demonstrating importance of PMT timing in the context of prepulses and late pulses.

  4. Studies of prepulses and late pulses in the 8″ electron tubes series of photomultipliers

    Lubsandorzhiev, B. K.; Pokhil, P. G.; Vasiljev, R. V.; Wright, A. G.

    2000-03-01

    In this article we describe the main results of the study of prepulses and late pulses in the 8″ Electron Tubes series of photomultipliers. Photomultipliers with large hemispherical photocathodes are used widely in many large-scale underground and underwater experiments where precision timing plays a crucial role. The measurements carried out with the aim of demonstrating importance of PMT timing in the context of prepulses and late pulses.

  5. Further measurements of electron transmission and avalanche gain in narrow lead glass tubing

    Measurements of electron transmission and multiplication in lead glass tube arrays, in which a resistive field shaping electrode is provided by reduction of a surface layer of lead oxide, have been continued. The transmission losses have been successfully modeled allowing the true avalanche gains to be extracted. Gains of up to 100 have been observed. Applications as a photon shield in Cherenkov imaging detectors are discussed. 8 refs., 7 figs

  6. Ab initio study of vibronic transitions between x2π and 12Σ+ electronic states of HCP+ ion

    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

  7. A scanning drift tube apparatus for spatio-temporal mapping of electron swarms

    Korolov, I; Bastykova, N Kh; Donko, Z

    2016-01-01

    A "scanning" drift tube apparatus, capable of mapping of the spatio-temporal evolution of electron swarms, developing between two plane electrodes under the effect of a homogeneous electric field, is presented. The electron swarms are initiated by photoelectron pulses and the temporal distributions of the electron flux are recorded while the electrode gap length (at a fixed electric field strength) is varied. Operation of the system is tested and verified with argon gas, the measured data are used for the evaluation of the electron bulk drift velocity. The experimental results for the space-time maps of the electron swarms - presented here for the first time - also allow clear observation of deviations from hydrodynamic transport. The swarm maps are also reproduced by particle simulations.

  8. Temperature and compression effects on electron heat capacity and electron-phonon coupling in aluminum and beryllium: Insights from ab initio simulations

    Ultrafast laser experiments on metals usually induce a high electron temperature and a low ion temperature and, thus, an energy relaxation process. The electron heat capacity and electron-phonon coupling factor are crucial thermal quantities to describe this process. We perform ab initio theoretical studies to determine these thermal quantities and their dependence on density and electron temperature for the metals aluminum and beryllium. The heat capacity shows an approximately linear dependence on the temperature, similar to free electron gas, and the compression only slightly affects the capacity. The electron-phonon coupling factor increases with both temperature and density, and the change observed for beryllium is more obvious than that for aluminum. The connections between thermal quantities and electronic/atomic structures are discussed in detail, and the different behaviors of aluminum and beryllium are well explained

  9. Comment on ``Quantum mechanics of an electron in a homogeneous magnetic field and a singular magnetic flux tube''

    Cavalcanti, R. M.

    2000-01-01

    Recently Thienel [Ann. Phys. (N.Y.) 280 (2000), 140; quant-ph/9809047] investigated the Pauli equation for an electron moving in a plane under the influence of a perpendicular magnetic field which is the sum of a uniform field and a singular flux tube. Here we criticise his claim that one cannot properly solve this equation by treating the singular flux tube as the limiting case of a flux tube of finite size.

  10. Comment on "Quantum mechanics of an electron in a homogeneous magnetic field and a singular magnetic flux tube"

    Cavalcanti, R M

    2000-01-01

    Recently Thienel [Ann. Phys. (N.Y.) 280 (2000), 140; quant-ph/9809047] investigated the Pauli equation for an electron moving in a plane under the influence of a perpendicular magnetic field which is the sum of a uniform field and a singular flux tube. Here we criticise his claim that one cannot properly solve this equation by treating the singular flux tube as the limiting case of a flux tube of finite size.

  11. Design of planar electron gun for UHF range, CW power inductive output tube

    Inductive Output Tube (lOT) is an amplifier which is now-a-days in demand for scientific applications. For every vacuum tube, electron gun is an important part and in fact considered as the heart of the tube. Hence, designing of this component is very crucial for efficient operation of the device throughout its lifetime. This paper is all about the electromagnetic (EM) design of planar electron gun of 40 kV, 3.5 A beam voltage and beam current respectively, for a 100 kW CW power lOT operating in UHF range. The design considerations and basic equations involved in its design are included in the paper. The gun structure has been optimized for getting the desired beam characteristics. The simulation results including the beam profile along with the beam current are shown using two commercial codes namely TRAK and MAGIC code. Planar shape of electron beam reduces space charge forces in the beam itself and consequently beam energy spread for a given current. The magnetic focusing of planar beam is easier comparative to spherical beam hence, this structure has been adopted for this particular device design. (author)

  12. A combined photoelectron spectroscopy and relativistic ab initio studies of the electronic structures of UFO and UFO-

    Roy, Soumendra K.; Jian, Tian; Lopez, Gary V.; Li, Wei-Li; Su, Jing; Bross, David H.; Peterson, Kirk A.; Wang, Lai-Sheng; Li, Jun

    2016-02-01

    The observation of the gaseous UFO- anion is reported, which is investigated using photoelectron spectroscopy and relativisitic ab initio calculations. Two strong photoelectron bands are observed at low binding energies due to electron detachment from the U-7sσ orbital. Numerous weak detachment bands are also observed due to the strongly correlated U-5f electrons. The electron affinity of UFO is measured to be 1.27(3) eV. High-level relativistic quantum chemical calculations have been carried out on the ground state and many low-lying excited states of UFO to help interpret the photoelectron spectra and understand the electronic structure of UFO. The ground state of UFO- is linear with an O-U-F structure and a 3H4 spectral term derived from a U 7sσ25fφ15fδ1 electron configuration, whereas the ground state of neutral UFO has a 4H7/2 spectral term with a U 7sσ15fφ15fδ1 electron configuration. Strong electron correlation effects are found in both the anionic and neutral electronic configurations. In the UFO neutral, a high density of electronic states with strong configuration mixing is observed in most of the scalar relativistic and spin-orbit coupled states. The strong electron correlation, state mixing, and spin-orbit coupling of the electronic states make the excited states of UFO very challenging for accurate quantum chemical calculations.

  13. Electronic states and nature of bonding in the molecule YC by all electron ab initio multiconfiguration self-consistent-field calculations and mass spectrometric equilibrium experiments

    Shim, Irene; Pelino, Mario; Gingerich, Karl A.

    1992-01-01

    In the present work we present results of all electron ab initio multiconfiguration self-consistent-field calculations of eight electronic states of the molecule YC. Also reported are the calculated spectroscopic constants. The predicted electronic ground state is 4PI, but this state is found to ...... the dissociation energy D0-degrees = 414.2 +/- 14 kJ mol-1 for YC(g), and a standard heat of formation DELTAH(f,298.15)-degrees = 708.1 +/- 16 kJ mol-1....

  14. Readout electronics for multianode photomultiplier tubes with pad matrix anode layout

    We have developed economical readout concept for multianode photomultiplier tubes which have a matrix type pad anode layout. This style of anode layout is used in many position sensitive photomultiplier tubes such as R5900-M64 and recently available flat panel H8500 PMT from Hamamatsu Photonics, as well as the Burle PLANACO/spl trade/ 85011 PSPMT. All these PMTs have a matrix of 8/spl times/8 anode pads requiring signal readout from 64 outputs. The number of readout channels quickly increases in systems utilizing many of these PMTs. In order to reduce the number of active channels to be read we have employed a two-dimensional decoupling resistive matrix circuit. A decoupling resistive matrix was designed to convert the 2-D area readout into a projective two single coordinate readout, and, thereby, to simplify readout electronics. In the case of PMT array, the circuit permits ganging together signals from several of the photomultipliers in the same way as done in the cross-wire photomultiplier tube anode layout. We tested this readout concept in several compact gamma cameras designed and built at Jefferson Lab. The largest size array consists of 3/spl times/4 (12 total) of H8500 photomultiplier tubes with 768 individual anode pad outputs, which were decoupled into 32x+24y (56 total) readout channels, a reduction by factor - 14

  15. Ab initio electronic properties of dual phosphorus monolayers in silicon

    Drumm, Daniel W.; Per, Manolo C.; Budi, Akin;

    2014-01-01

    In the midst of the epitaxial circuitry revolution in silicon technology, we look ahead to the next paradigm shift: effective use of the third dimension - in particular, its combination with epitaxial technology. We perform ab initio calculations of atomically thin epitaxial bilayers in silicon, ...

  16. Electron beam generation and structure of defects in carbon and boron nitride nano-tubes

    The nature and role of defects is of primary importance to understand the physical properties of C and BN (boron nitride) single walled nano-tubes (SWNTs). Transmission electron microscopy (TEM) is a well known powerful tool to study the structure of defects in materials. However, in the case of SWNTs, the electron irradiation of the TEM may knock out atoms. This effect may alter the native structure of the tube, and has also been proposed as a potential tool for nano-engineering of nano-tubular structures. Here we develop a theoretical description of the irradiation mechanism. First, the anisotropy of the emission energy threshold is obtained via density functional based calculations. Then, we numerically derive the total Mott cross section for different emission sites of carbon and boron nitride nano-tubes with different chiralities. Using a dedicated STEM (Scanning Transmission Electron Microscope) microscope with experimental conditions optimised on the basis of derived cross-sections, we are able to control the generation of defects in nano-tubular systems. Either point or line defects can be obtained with a spatial resolution of a few nanometers. The structure, energetics and electronics of point and line defects in BN systems have been investigated. Stability of mono- and di- vacancy defects in hexagonal boron nitride layers is investigated, and their activation energies and reaction paths for diffusion have been derived using the nudged elastic band method (NEB) combined with density functional based techniques. We demonstrate that the appearance of extended linear defects under electron irradiation is more favorable than a random distribution of point defects and this is due to the existence of preferential sites for atom emission in the presence of pre-existing defects, rather than thermal vacancy nucleation and migration. (author)

  17. Electron beam generation and structure of defects in carbon and boron nitride nano-tubes

    Zobelli, A

    2007-10-15

    The nature and role of defects is of primary importance to understand the physical properties of C and BN (boron nitride) single walled nano-tubes (SWNTs). Transmission electron microscopy (TEM) is a well known powerful tool to study the structure of defects in materials. However, in the case of SWNTs, the electron irradiation of the TEM may knock out atoms. This effect may alter the native structure of the tube, and has also been proposed as a potential tool for nano-engineering of nano-tubular structures. Here we develop a theoretical description of the irradiation mechanism. First, the anisotropy of the emission energy threshold is obtained via density functional based calculations. Then, we numerically derive the total Mott cross section for different emission sites of carbon and boron nitride nano-tubes with different chiralities. Using a dedicated STEM (Scanning Transmission Electron Microscope) microscope with experimental conditions optimised on the basis of derived cross-sections, we are able to control the generation of defects in nano-tubular systems. Either point or line defects can be obtained with a spatial resolution of a few nanometers. The structure, energetics and electronics of point and line defects in BN systems have been investigated. Stability of mono- and di- vacancy defects in hexagonal boron nitride layers is investigated, and their activation energies and reaction paths for diffusion have been derived using the nudged elastic band method (NEB) combined with density functional based techniques. We demonstrate that the appearance of extended linear defects under electron irradiation is more favorable than a random distribution of point defects and this is due to the existence of preferential sites for atom emission in the presence of pre-existing defects, rather than thermal vacancy nucleation and migration. (author)

  18. Electrostatic analyzer for electron and ion energy in glow discharge tube

    The project, the construction and use of an electrostatic energy analyser (Faraday Cup) are described explaining physically its working mechanism. The analyser was used in a glow discharge tube with air and an air-argon mixture. A chapter with the theory of the glow discharge is included. The ion and electron temperatures, the plasma potential and the distribution function for ions and electrons were measured. The electron temperature and plasma potential were also measured using a Langmuir probe and the results show reasonable agreement with the results of the analyser. Good fits of the experimental electron and ion distribution functions were obtained with Maxwellian distributions centered values near the plasma potential. Finally, we discuss the performance of the analyser compared to Langmuir probes. (author)

  19. Ab initio adiabatic and quasidiabatic potential energy surfaces of lowest four electronic states of the H++O2 system

    Xavier, F. George D.; Kumar, Sanjay

    2010-10-01

    Ab initio global adiabatic and quasidiabatic potential energy surfaces of lowest four electronic (1-4 A3″) states of the H++O2 system have been computed in the Jacobi coordinates (R,r,γ) using Dunning's cc-pVTZ basis set at the internally contracted multireference (single and double) configuration interaction level of accuracy, which are relevant to the dynamics studies of inelastic vibrational and charge transfer processes observed in the scattering experiments. The computed equilibrium geometry parameters of the bound [HO2]+ ion in the ground electronic state and other parameters for the transition state for the isomerization process, HOO+⇌OOH+ are in good quantitative agreement with those available from the high level ab initio calculations, thus lending credence to the accuracy of the potential energy surfaces. The nonadiabatic couplings between the electronic states have been analyzed in both the adiabatic and quasidiabatic frameworks by computing the nonadiabatic coupling matrix elements and the coupling potentials, respectively. It is inferred that the dynamics of energy transfer processes in the scattering experiments carried out in the range of 9.5-23 eV would involve all the four electronic states.

  20. The emission carbonate crystallite and oxide cathode performance in electron tubes

    Shafer, Don; Turnbull, John

    Emission from an oxide cathode is dependent upon the ratio of alkaline earth carbonates present at the cathodes surface. The method by which each carbonate is made plays a key role in its function in a cathode. Other factors effecting the performance of the oxide cathode are the type of constituents in the base metal. These constituents play key roles in barium diffusion and evaporation. It has been found that the crystalline structure of the alkaline earth carbonates affects the life of oxide cathode tubes. The rates of diffusion and evaporation of alkaline earth oxides, were studied with the use of the SEM-electron beam probe and energy dispersive X-ray Edax. Cathode surfaces to the depths of 1000 Å (approximately 200 atomic layers) were scanned. Many cathodes were studied after conversion from carbonates to oxides. It was found that barium oxide evaporated to 1/3 of the original formulation at oxide conversion. This diffusion and evaporation reaction took place throughout tube life. This work has shown that the crystal size, structure, and composition may be modified to lengthen the BaO half life and therefore lengthen the overall life of the electron tube.

  1. Electronics for the CMS muon drift tube chambers the read-out minicrate

    Fernandez Bedoya, Cristina; Oller, Juan Carlos; Willmott, Carlos

    2005-01-01

    On the Compact Muon Solenoid (CMS) experimentat the Large Hadron Collider (LHC) at the CERN laboratory, the drift tube chambers are responsible for muon detection and precise momentum measurement. In this paper the first level of the read out electronics for these drift tube chambers is described. These drift tube chambers will be located inside the muon barrel detector in the so-called minicrates (MCs), attached to the chambers. The read out boards (ROBs) are the main component of this first level data acquisition system, and they are responsible for the time digitalization related to Level 1 Accept (L1A) trigger of the incoming signals from the front-end electronics, followed by a consequent data merging to the next stages of the data acquisition system. ROBs' architecture and functionality have been exhaustively tested, as well as their capability of operation beyond the expected environmental conditions inside the CMS detector. Due to the satisfactory results obtained, final production of ROBs and their a...

  2. Electron-pion discrimination in an iron/streamer tube calorimeter up to 100 GeV

    Baumgart, R.; Grupen, C.; Meyer, H.J.; Schaefer, U.

    1988-11-01

    An electron/hadron calorimeter consisting of 2 cm/4 cm iron sampling planes and streamer tube readout modules was exposed to particle beams of electrons and pions in the energy range from 1 to 100 GeV. At the highest energies the observed pion misidentification amounted to 0.95%+-0.21% at an electron detection efficiency of 95%.

  3. Electron-pion discrimination in an iron/streamer tube calorimeter up to 100 GeV

    An electron/hadron calorimeter consisting of 2 cm/4 cm iron sampling planes and streamer tube readout modules was exposed to particle beams of electrons and pions in the energy range from 1 to 100 GeV. At the highest energies the observed pion misidentification amounted to 0.95%±0.21% at an electron detection efficiency of 95%. (orig.)

  4. Ab initio multiconfiguration Dirac-Fock calculation of 7Be to determine the electron density at the nucleus for different electronic configurations and its relation with the electron capture decay rate measurements

    In this work, ab-initio, relativistic state dependent multi-configuration Dirac-Fock (MCDF) calculations have been done for determining the charge density at the nucleus of 7Be using MCDF program of Grant et al. and observed variations in electron density with the configurations considered which reflect different electronic environmental condition in a medium

  5. Ab initio structure determination of nanocrystals of organic pharmaceutical compounds by electron diffraction at room temperature using a Timepix quantum area direct electron detector.

    van Genderen, E; Clabbers, M T B; Das, P P; Stewart, A; Nederlof, I; Barentsen, K C; Portillo, Q; Pannu, N S; Nicolopoulos, S; Gruene, T; Abrahams, J P

    2016-03-01

    Until recently, structure determination by transmission electron microscopy of beam-sensitive three-dimensional nanocrystals required electron diffraction tomography data collection at liquid-nitrogen temperature, in order to reduce radiation damage. Here it is shown that the novel Timepix detector combines a high dynamic range with a very high signal-to-noise ratio and single-electron sensitivity, enabling ab initio phasing of beam-sensitive organic compounds. Low-dose electron diffraction data (∼0.013 e(-) Å(-2) s(-1)) were collected at room temperature with the rotation method. It was ascertained that the data were of sufficient quality for structure solution using direct methods using software developed for X-ray crystallography (XDS, SHELX) and for electron crystallography (ADT3D/PETS, SIR2014). PMID:26919375

  6. Electronic couplings for molecular charge transfer: Benchmarking CDFT, FODFT, and FODFTB against high-level ab initio calculations

    Kubas, Adam; Blumberger, Jochen, E-mail: j.blumberger@ucl.ac.uk [Department of Physics and Astronomy, University College London, Gower Street, London WC1E 6BT (United Kingdom); Hoffmann, Felix [Department of Physics and Astronomy, University College London, Gower Street, London WC1E 6BT (United Kingdom); Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, Universitätsstr. 150, 44801 Bochum (Germany); Heck, Alexander; Elstner, Marcus [Institute of Physical Chemistry, Karlsruhe Institute of Technology, Fritz-Haber-Weg 6, 76131 Karlsruhe (Germany); Oberhofer, Harald [Department of Chemistry, Technical University of Munich, Lichtenbergstr. 4, 85747 Garching (Germany)

    2014-03-14

    We introduce a database (HAB11) of electronic coupling matrix elements (H{sub ab}) for electron transfer in 11 π-conjugated organic homo-dimer cations. High-level ab inito calculations at the multireference configuration interaction MRCI+Q level of theory, n-electron valence state perturbation theory NEVPT2, and (spin-component scaled) approximate coupled cluster model (SCS)-CC2 are reported for this database to assess the performance of three DFT methods of decreasing computational cost, including constrained density functional theory (CDFT), fragment-orbital DFT (FODFT), and self-consistent charge density functional tight-binding (FODFTB). We find that the CDFT approach in combination with a modified PBE functional containing 50% Hartree-Fock exchange gives best results for absolute H{sub ab} values (mean relative unsigned error = 5.3%) and exponential distance decay constants β (4.3%). CDFT in combination with pure PBE overestimates couplings by 38.7% due to a too diffuse excess charge distribution, whereas the economic FODFT and highly cost-effective FODFTB methods underestimate couplings by 37.6% and 42.4%, respectively, due to neglect of interaction between donor and acceptor. The errors are systematic, however, and can be significantly reduced by applying a uniform scaling factor for each method. Applications to dimers outside the database, specifically rotated thiophene dimers and larger acenes up to pentacene, suggests that the same scaling procedure significantly improves the FODFT and FODFTB results for larger π-conjugated systems relevant to organic semiconductors and DNA.

  7. {\\em Ab initio} Quantum Monte Carlo simulation of the warm dense electron gas in the thermodynamic limit

    Dornheim, Tobias; Sjostrom, Travis; Malone, Fionn D; Foulkes, W M C; Bonitz, Michael

    2016-01-01

    We perform \\emph{ab initio} quantum Monte Carlo (QMC) simulations of the warm dense uniform electron gas in the thermodynamic limit. By combining QMC data with linear response theory we are able to remove finite-size errors from the potential energy over the entire warm dense regime, overcoming the deficiencies of the existing finite-size corrections by Brown \\emph{et al.}~[PRL \\textbf{110}, 146405 (2013)]. Extensive new QMC results for up to $N=1000$ electrons enable us to compute the potential energy $V$ and the exchange-correlation free energy $F_{xc}$ of the macroscopic electron gas with an unprecedented accuracy of $|\\Delta V|/|V|, |\\Delta F_{xc}|/|F|_{xc} \\sim 10^{-3}$. A comparison of our new data to the recent parametrization of $F_{xc}$ by Karasiev {\\em et al.} [PRL {\\bf 112}, 076403 (2014)] reveals significant inaccuracies of the latter.

  8. Some implications of the Hartree product treatment of the quantum nuclei in the ab initio Nuclear-electronic orbital methodology

    Gharabaghi, Masumeh

    2016-01-01

    In this letter the conceptual and computational implications of the Hartree product type nuclear wavefunction introduced recently within context of the ab initio non-Born-Oppenheimer Nuclear-electronic orbital (NEO) methodology are considered. It is demonstrated that this wavefunction may imply a pseudo-adiabatic separation of the nuclei and electrons and each nucleus is conceived as a quantum oscillator while a non-Coulombic effective Hamiltonian is deduced for electrons. Using variational principle this Hamiltonian is used to derive a modified set of single-component Hartree-Fock equations which are equivalent to the multi-component version derived previously within context of the NEO and, easy to be implemented computationally.

  9. Ab initio study of thermodynamic, electronic, magnetic, structural, and elastic properties of Ni4N allotropes

    Hemzalová, P.; Friák, Martin; Šob, Mojmír; Ma, D.; Udyansky, A.; Raabe, D.; Neugebauer, J.

    2013-01-01

    Roč. 88, č. 17 (2013), Art. no. 174103. ISSN 1098-0121 R&D Projects: GA ČR(CZ) GAP108/12/0311; GA ČR GD106/09/H035; GA AV ČR IAA100100920 Institutional support: RVO:68081723 Keywords : nitrides * ab initio * thermodynamics * elasticity Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 3.664, year: 2013

  10. Atomic Spectral Methods for Ab Initio Molecular Electronic Energy Surfaces: Transitioning From Small-Molecule to Biomolecular-Suitable Approaches.

    Mills, Jeffrey D; Ben-Nun, Michal; Rollin, Kyle; Bromley, Michael W J; Li, Jiabo; Hinde, Robert J; Winstead, Carl L; Sheehy, Jeffrey A; Boatz, Jerry A; Langhoff, Peter W

    2016-08-25

    Continuing attention has addressed incorportation of the electronically dynamical attributes of biomolecules in the largely static first-generation molecular-mechanical force fields commonly employed in molecular-dynamics simulations. We describe here a universal quantum-mechanical approach to calculations of the electronic energy surfaces of both small molecules and large aggregates on a common basis which can include such electronic attributes, and which also seems well-suited to adaptation in ab initio molecular-dynamics applications. In contrast to the more familiar orbital-product-based methodologies employed in traditional small-molecule computational quantum chemistry, the present approach is based on an "ex-post-facto" method in which Hamiltonian matrices are evaluated prior to wave function antisymmetrization, implemented here in the support of a Hilbert space of orthonormal products of many-electron atomic spectral eigenstates familiar from the van der Waals theory of long-range interactions. The general theory in its various forms incorporates the early semiempirical atoms- and diatomics-in-molecules approaches of Moffitt, Ellison, Tully, Kuntz, and others in a comprehensive mathematical setting, and generalizes the developments of Eisenschitz, London, Claverie, and others addressing electron permutation symmetry adaptation issues, completing these early attempts to treat van der Waals and chemical forces on a common basis. Exact expressions are obtained for molecular Hamiltonian matrices and for associated energy eigenvalues as sums of separate atomic and interaction-energy terms, similar in this respect to the forms of classical force fields. The latter representation is seen to also provide a long-missing general definition of the energies of individual atoms and of their interactions within molecules and matter free from subjective additional constraints. A computer code suite is described for calculations of the many-electron atomic eigenspectra and

  11. Resonant Circuits and Introduction to Vacuum Tubes, Industrial Electronics 2: 9325.03. Course Outline.

    Dade County Public Schools, Miami, FL.

    The 135 clock-hour course for the 11th year consists of outlines for blocks of instruction on series resonant circuits, parallel resonant circuits, transformer theory and application, vacuum tube fundamentals, diode vacuum tubes, triode tube construction and parameters, vacuum tube tetrodes and pentodes, beam-power and multisection tubes, and…

  12. Studies of Read-Out Electronics and Trigger for Muon Drift Tube Detectors at High Luminosities

    Nowak, Sebastian

    The Large Hadron Collider (LHC) at the European Centre for Particle Physics, CERN, collides protons with an unprecedentedly high centre-of-mass energy and luminosity. The collision products are recorded and analysed by four big experiments, one of which is the ATLAS detector. For precise measurements of the properties of the Higgs-Boson and searches for new phenomena beyond the Standard Model, the LHC luminosity of $L=10^{34}cm^{-2}s^{-1}$ is planned to be increased by a factor of ten leading to the High Luminosity LHC (HL-LHC). In order to cope with the higher background and data rates, the LHC experiments need to be upgraded. In this thesis, studies for the upgrade of the ATLAS Muon Spectrometer are presented with respect to the read-out electronics of the Monitored Drift Tube (MDT) and the small-diameter Muon Drift Tube (sMDT) chambers and the Level-1 muon trigger. Due to the reduced tube diameter of sMDT chambers, background occupancy and space charge effects are suppressed by an order of magnitude compar...

  13. A combined photoelectron spectroscopy and relativistic ab initio studies of the electronic structures of UFO and UFO(-).

    Roy, Soumendra K; Jian, Tian; Lopez, Gary V; Li, Wei-Li; Su, Jing; Bross, David H; Peterson, Kirk A; Wang, Lai-Sheng; Li, Jun

    2016-02-28

    The observation of the gaseous UFO(-) anion is reported, which is investigated using photoelectron spectroscopy and relativisitic ab initio calculations. Two strong photoelectron bands are observed at low binding energies due to electron detachment from the U-7sσ orbital. Numerous weak detachment bands are also observed due to the strongly correlated U-5f electrons. The electron affinity of UFO is measured to be 1.27(3) eV. High-level relativistic quantum chemical calculations have been carried out on the ground state and many low-lying excited states of UFO to help interpret the photoelectron spectra and understand the electronic structure of UFO. The ground state of UFO(-) is linear with an O-U-F structure and a (3)H4 spectral term derived from a U 7sσ(2)5fφ(1)5fδ(1) electron configuration, whereas the ground state of neutral UFO has a (4)H(7/2) spectral term with a U 7sσ(1)5fφ(1)5fδ(1) electron configuration. Strong electron correlation effects are found in both the anionic and neutral electronic configurations. In the UFO neutral, a high density of electronic states with strong configuration mixing is observed in most of the scalar relativistic and spin-orbit coupled states. The strong electron correlation, state mixing, and spin-orbit coupling of the electronic states make the excited states of UFO very challenging for accurate quantum chemical calculations. PMID:26931704

  14. An ab initio study on the ground and low-lying doublet electronic states of linear C2As

    Graphical abstract: Here we report the results of ab initio calculations of the geometry, adiabatic excitation energies and electric dipole moments of the low-lying doublet electronic states of linear C2As. We also discuss some peculiar details of the vibronic and spin-orbit structure in the X∼2Π and 12Δ states, being the subject of our previous paper. The results for transition moments between the vibronic energy levels within the ground electronic state are presented. Research highlights: → The present study represents a continuation of our theoretical work on spectroscopy of C2As. → We determine the equilibrium geometry and adiabatic transition energies of the low-lying doublet excited states. → We presented the vibronic transitions within the ground X∼2Π electronic state. - Abstract: The present study is closely related to a recently published paper on the X∼2Π-12Δ spectral system of C2As [S. Jerosimic, Lj. Stojanovic, M. Peric, J. Chem. Phys. 133 (2010) 024307]. Here we report the results of ab initio calculations of the geometry, adiabatic excitation energies and electric dipole moments of the low-lying doublet electronic states of linear C2As. We also discuss some peculiar details of the vibronic and spin-orbit structure in the X∼2Π and 12Δ states, being the subject of our previous paper. The results for transition moments between the vibronic energy levels within the ground electronic state are presented. The aim of the present study is to motivate new experimental studies on the title molecule and to facilitate the interpretation of the results of these investigations.

  15. Performances of Dose Measurement of Commercial Electronic Dosimeters using Geiger Muller Tube and PIN Diode

    Yoo, Hyunjun; Kim, Chankyu; Kim, Yewon; Kim, Giyoon; Cho, Gyuseong [Korea Advanced Institute of Science and Technology, Daejeon (Korea, Republic of)

    2014-05-15

    There are two categories in personal dosimeters, one is passive type dosimeter such as TLD (thermoluminescence dosimeter) and the other is active type dosimeter such as electronic dosimeter can show radiation dose immediately while TLD needs long time to readout its data by heating process. For improving the reliability of measuring dose for any energy of radiations, electronic dosimeter uses energy filter by metal packaging its detector using aluminum or copper, but measured dose of electronic dosimeter with energy filter cannot be completely compensated in wide radiation energy region. So, in this paper, we confirmed the accuracy of dose measurement of two types of commercial EPDs using Geiger Muller tube and PIN diode with CsI(Tl) scintillator in three different energy of radiation field. The experiment results for Cs-137 was almost similar with calculation value in the results of both electronic dosimeters, but, the other experiment values with Na-22 and Co-60 had higher error comparing with Cs-137. These results were caused by optimization of their energy filters. The optimization was depending on its thickness of energy filter. So, the electronic dosimeters have to optimizing the energy filter for increasing the accuracy of dose measurement or the electronic dosimeter using PIN diode with CsI(Tl) scintillator uses the multi-channel discriminator for using its energy information.

  16. Self-pinching of a relativistic electron bunch in a drift tube

    Parazzoli, C G; Parazzoli, Claudio G.; Koltenbah, Benjamin E.C.

    1997-01-01

    Electron bunches with charge densities $\\rho$ of the order of $10^2$ to $10^3$ [nC/cm$^3$], energies between $20.$ and $100.$ [MeV], peak current $>100$ [A], bunch lengths between 0.3 and 1.8 [cm], and bunch charge of 2.0 to $20.$ [nC] are relevant to the design of Free Electron Lasers and future linear colliders. In this paper we present the results of numerical simulations performed with a particle in a cell (pic) code of an electron bunch in a drift tube. The electron bunch has cylindrical symmetry with the $z$-axis oriented in the direction of motion. The charge density distribution is constant in the radial and Gaussian in the longitudinal direction, respectively. The electron bunch experiences both a radial pinch in the middle of the pulse, corresponding to the peak electron density, and a significant growth of the correlated emittance. This behavior is explained, and an approximate scaling law is identified. Comparisons of the results from the pic and PARMELA codes are presented.

  17. Performances of Dose Measurement of Commercial Electronic Dosimeters using Geiger Muller Tube and PIN Diode

    There are two categories in personal dosimeters, one is passive type dosimeter such as TLD (thermoluminescence dosimeter) and the other is active type dosimeter such as electronic dosimeter can show radiation dose immediately while TLD needs long time to readout its data by heating process. For improving the reliability of measuring dose for any energy of radiations, electronic dosimeter uses energy filter by metal packaging its detector using aluminum or copper, but measured dose of electronic dosimeter with energy filter cannot be completely compensated in wide radiation energy region. So, in this paper, we confirmed the accuracy of dose measurement of two types of commercial EPDs using Geiger Muller tube and PIN diode with CsI(Tl) scintillator in three different energy of radiation field. The experiment results for Cs-137 was almost similar with calculation value in the results of both electronic dosimeters, but, the other experiment values with Na-22 and Co-60 had higher error comparing with Cs-137. These results were caused by optimization of their energy filters. The optimization was depending on its thickness of energy filter. So, the electronic dosimeters have to optimizing the energy filter for increasing the accuracy of dose measurement or the electronic dosimeter using PIN diode with CsI(Tl) scintillator uses the multi-channel discriminator for using its energy information

  18. Ab initio electronic structure of quasi-two-dimensional materials: A "native" Gaussian-plane wave approach.

    Trevisanutto, Paolo E; Vignale, Giovanni

    2016-05-28

    Ab initio electronic structure calculations of two-dimensional layered structures are typically performed using codes that were developed for three-dimensional structures, which are periodic in all three directions. The introduction of a periodicity in the third direction (perpendicular to the layer) is completely artificial and may lead in some cases to spurious results and to difficulties in treating the action of external fields. In this paper we develop a new approach, which is "native" to quasi-2D materials, making use of basis function that are periodic in the plane, but atomic-like in the perpendicular direction. We show how some of the basic tools of ab initio electronic structure theory - density functional theory, GW approximation and Bethe-Salpeter equation - are implemented in the new basis. We argue that the new approach will be preferable to the conventional one in treating the peculiarities of layered materials, including the long range of the unscreened Coulomb interaction in insulators, and the effects of strain, corrugations, and external fields. PMID:27250294

  19. Three-Dimensional Electron Optics Model Developed for Traveling-Wave Tubes

    Kory, Carol L.

    2000-01-01

    A three-dimensional traveling-wave tube (TWT) electron beam optics model including periodic permanent magnet (PPM) focusing has been developed at the NASA Glenn Research Center at Lewis Field. This accurate model allows a TWT designer to develop a focusing structure while reducing the expensive and time-consuming task of building the TWT and hot-testing it (with the electron beam). In addition, the model allows, for the first time, an investigation of the effect on TWT operation of the important azimuthally asymmetric features of the focusing stack. The TWT is a vacuum device that amplifies signals by transferring energy from an electron beam to a radiofrequency (RF) signal. A critically important component is the focusing structure, which keeps the electron beam from diverging and intercepting the RF slow wave circuit. Such an interception can result in excessive circuit heating and decreased efficiency, whereas excessive growth in the beam diameter can lead to backward wave oscillations and premature saturation, indicating a serious reduction in tube performance. The most commonly used focusing structure is the PPM stack, which consists of a sequence of cylindrical iron pole pieces and opposite-polarity magnets. Typically, two-dimensional electron optics codes are used in the design of magnetic focusing devices. In general, these codes track the beam from the gun downstream by solving equations of motion for the electron beam in static-electric and magnetic fields in an azimuthally symmetric structure. Because these two-dimensional codes cannot adequately simulate a number of important effects, the simulation code MAFIA (solution of Maxwell's equations by the Finite-Integration-Algorithm) was used at Glenn to develop a three-dimensional electron optics model. First, a PPM stack was modeled in three dimensions. Then, the fields obtained using the magnetostatic solver were loaded into a particle-in-cell solver where the fully three-dimensional behavior of the beam

  20. Quasiparticle electronic structure and optical absorption of diamond nanoparticles from ab initio many-body perturbation theory

    The excited states of small-diameter diamond nanoparticles in the gas phase are studied using the GW method and Bethe-Salpeter equation (BSE) within the ab initio many-body perturbation theory. The calculated ionization potentials and optical gaps are in agreement with experimental results, with the average error about 0.2 eV. The electron affinity is negative and the lowest unoccupied molecular orbital is rather delocalized. Precise determination of the electron affinity requires one to take the off-diagonal matrix elements of the self-energy operator into account in the GW calculation. BSE calculations predict a large exciton binding energy which is an order of magnitude larger than that in the bulk diamond

  1. Comparison between s - and d -electron mediated transport in a photoswitching dithienylethene molecule using ab initio transport methods

    Odell, Anders

    2011-10-03

    The influence of the electrode\\'s Fermi surface on the transport properties of a photoswitching molecule is investigated with state-of-the-art ab initio transport methods. We report results for the conducting properties of the two forms of dithienylethene attached either to Ag or to nonmagnetic Ni leads. The I-V curves of the Ag/dithienylethene/Ag device are found to be very similar to those reported previously for Au. In contrast, when Ni is used as the electrode material the zero-bias transmission coefficient is profoundly different as a result of the role played by the Ni d bands in the bonding between the molecule and the electrodes. Intriguingly, despite these differences the overall conducting properties depend little on the electrode material. We thus conclude that electron transport in dithienylethene is, for the cases studied, mainly governed by the intrinsic electronic structure of the molecule. © 2011 American Physical Society.

  2. Ab-initio local density approximation description of the electronic properties of zinc blende cadmium sulfide (zb-CdS)

    Ekuma, E.C., E-mail: panaceamee@yahoo.co [Department of Physics, Southern University and A and M College, Baton Rouge, LA 70813 (United States); Franklin, L.; Zhao, G.L.; Wang, J.T. [Department of Physics, Southern University and A and M College, Baton Rouge, LA 70813 (United States); Bagayoko, D., E-mail: bagayoko@aol.co [Department of Physics, Southern University and A and M College, Baton Rouge, LA 70813 (United States)

    2011-04-01

    Ab-initio, self-consistent electronic energy bands of zinc blende CdS are reported within the local density functional approximation (LDA). Our first principle, non-relativistic and ground state calculations employed a local density potential and the linear combination of atomic orbitals (LCAO). Within the framework of the Bagayoko, Zhao, and Williams (BZW) method, we solved self-consistently both the Kohn-Sham equation and the equation giving the ground state density in terms of the wavefunctions of the occupied states. Our calculated, direct band gap of 2.39 eV, at the {Gamma} point, is in accord with the experiment. Our calculation reproduced the peaks in the conduction and valence bands density of states, within experimental uncertainties. The calculated electron effective mass agrees with experimental findings.

  3. Structural, magnetic and electronic properties of FexCoyIrz (x + y + z = 5, 6) clusters: an ab initio study

    Devi, Assa Aravindh Sasikala

    2014-05-01

    Investigations on freestanding binary and ternary clusters of Fe (x) Co (y) Ir (z) (x + y + z = 5, 6) are carried out using ab initio density functional theory techniques. The geometry, chemical order, binding energy, magnetic moment and electronic structure of the clusters are analyzed for the entire range of composition. Composition dependent structural transition is observed in the five atom clusters, while octahedral geometry prevailed in clusters with six atoms. Both the clusters show increment in binding energy with the increase in number of heterogeneous bonds. Analysis based on the chemical order parameter indicates that clusters favor mixing rather than segregation. The clusters exhibit ferromagnetic ordering and the inter-dependence of optimal cluster geometry to the magnetic moments and electronic structure is observed.

  4. Bandwidth broadening effect in a traveling-wave-tube amplifier by using impulse electron beam

    This paper reports on a wideband amplification mechanism involving an impulse electron beam. To prove broadband amplification with the impulse beam, we perform 3-dimensional particle-in-cell (3D PIC) code simulation. An impulse electron beam with a pulse width of 1 ns with electric potential 17.2 kV is injected into an interaction circuit of a coupled-cavity traveling-wave-tube (CCTWT) driven by a continuous-wave (CW) signal of 29.1 GHz. The resulting output bandwidth was 2.96%, and the peak output power of 713 W was the same as that obtained with CW operation at a single frequency. The simulation yielded very similar results with ultra short impulse signal from the simulation.

  5. Influence of initial energy modulation on premodulated electron beam propagating through a drift tube

    Influence of the initial energy modulation caused by the self-potential depression on the premodulated electron-beam propagation through a drift tube is investigated. The potential depression κ can significantly vary because of the initial current modulation. Thus, beam close-quote s kinetic energy at the injection varies accordingly. A self-consistent nonlinear theory of current modulation of the premodulated electron beam is developed. It is shown that the initial energy modulation caused by the self-potential depression at injection plays a significant role in the current modulation for long range propagation. It is also found from a small signal theory that reduction of the beam close-quote s kinetic energy due to its potential depression accelerates debunching process of the initial current modulation. Although the initial current modulation is debunched quickly for high current beam, amplitude of the current modulation never becomes zero because of the initial energy modulation. copyright 1997 American Institute of Physics

  6. Microwave-assisted brazing of alumina ceramics for electron tube applications

    2016-04-01

    Alumina was joined with alumina using microwave-assisted and conventional brazing methods at 960$^{\\circ}$C for 15 min using TiCuSil (68.8Ag–26.7Cu–4.5Ti in wt.%) as the brazing alloy. The brazed joints were characterizedby X-ray diffraction, scanning electron microscopy, energy dispersive X-ray analysis, Vickers microhardness evaluation, brazing strength measurement and helium leak test. X-ray diffraction analysis confirmed the formationof Ti-based compounds at the substrate-filler alloy interfaces of the microwave and conventionally brazed joints. The elemental compositions at the joint cross-section were determined by energy dispersive X-ray analysis. Vickers microhardness measurement indicated reliable joint performance for the microwave-assisted brazed joints during actual application in an electron tube. Brazing strength measurement and helium leak test provided the evidence forgood alumina-alumina joint formation.

  7. Thermal analysis and structural Optimization of electron gun for traveling wave tube

    Steady-state and transient thermal analysis of electron gun for a Ka-band traveling wave tube are theoretically performed with a newly-developed 2 mm cathode model by ANSYS software. The heat flux vector chart and temperature distribution chart as well as warm-up time are also derived. The discrepancy of 2% between simulation results and test results, proves that the finite element method is feasible. The ultimate temperature reached by cathode, at given heater power, remarkably depends on the thermal conduction mechanism through cathode module. Based on the heat flux vector chart, the structure of cathode support sleeve with the highest flux is optimized. After optimization, the temperature of cathode increases 28 ℃ the highest temperature of electron gun increases 27 ℃ and the warm-up time of cathode reduces 40 s under the same given heater power. The optimized structure can effectively shorten the warm-up time of cathode by 33% and thus improve fast warm-up the performance of cathode, enhancing the rapid response capability of traveling wave tube. (authors)

  8. Nonradiative Electron-Hole Recombination Rate Is Greatly Reduced by Defects in Monolayer Black Phosphorus: Ab Initio Time Domain Study.

    Long, Run; Fang, Weihai; Akimov, Alexey V

    2016-02-18

    We report ab initio time-domain simulations of nonradiative electron-hole recombination and electronic dephasing in ideal and defect-containing monolayer black phosphorus (MBP). Our calculations predict that the presence of phosphorus divacancy in MBP (MBP-DV) substantially reduces the nonradiative recombination rate, with time scales on the order of 1.57 ns. The luminescence line width in ideal MBP of 150 meV is 2.5 times larger than MBP-DV at room temperature, and is in excellent agreement with experiment. We find that the electron-hole recombination in ideal MBP is driven by the 450 cm(-1) vibrational mode, whereas the recombination in the MBP-DV system is driven by a broad range of vibrational modes. The reduced electron-phonon coupling and increased bandgap in MBP-DV rationalize slower recombination in this material, suggesting that electron-phonon energy losses in MBP can be minimized by creating suitable defects in semiconductor device material. PMID:26821943

  9. Electronic excitation of furfural as probed by high-resolution vacuum ultraviolet spectroscopy, electron energy loss spectroscopy, and ab initio calculations

    Ferreira da Silva, F.; Lange, E.; Limão-Vieira, P.; Jones, N. C.; Hoffmann, S. V.; Hubin-Franskin, M.-J.; Delwiche, J.; Brunger, M. J.; Neves, R. F. C.; Lopes, M. C. A.; de Oliveira, E. M.; da Costa, R. F.; Varella, M. T. do N.; Bettega, M. H. F.; Blanco, F.; García, G.; Lima, M. A. P.; Jones, D. B.

    2015-10-01

    The electronic spectroscopy of isolated furfural (2-furaldehyde) in the gas phase has been investigated using high-resolution photoabsorption spectroscopy in the 3.5-10.8 eV energy-range, with absolute cross section measurements derived. Electron energy loss spectra are also measured over a range of kinematical conditions. Those energy loss spectra are used to derive differential cross sections and in turn generalised oscillator strengths. These experiments are supported by ab initio calculations in order to assign the excited states of the neutral molecule. The good agreement between the theoretical results and the measurements allows us to provide the first quantitative assignment of the electronic state spectroscopy of furfural over an extended energy range.

  10. Electronic excitation of furfural as probed by high-resolution vacuum ultraviolet spectroscopy, electron energy loss spectroscopy, and ab initio calculations

    The electronic spectroscopy of isolated furfural (2-furaldehyde) in the gas phase has been investigated using high-resolution photoabsorption spectroscopy in the 3.5–10.8 eV energy-range, with absolute cross section measurements derived. Electron energy loss spectra are also measured over a range of kinematical conditions. Those energy loss spectra are used to derive differential cross sections and in turn generalised oscillator strengths. These experiments are supported by ab initio calculations in order to assign the excited states of the neutral molecule. The good agreement between the theoretical results and the measurements allows us to provide the first quantitative assignment of the electronic state spectroscopy of furfural over an extended energy range

  11. Electronic excitation of furfural as probed by high-resolution vacuum ultraviolet spectroscopy, electron energy loss spectroscopy, and ab initio calculations

    Ferreira da Silva, F.; Lange, E. [Laboratório de Colisões Atómicas e Moleculares, CEFITEC, Departamento de Física, Faculdade de Ciências e Tecnologia, Universidade Nova de Lisboa, 2829-516 Caparica (Portugal); Limão-Vieira, P., E-mail: plimaovieira@fct.unl.pt, E-mail: michael.brunger@flinders.edu.au, E-mail: maplima@ifi.unicamp.br [Laboratório de Colisões Atómicas e Moleculares, CEFITEC, Departamento de Física, Faculdade de Ciências e Tecnologia, Universidade Nova de Lisboa, 2829-516 Caparica (Portugal); School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide, South Australia 5001 (Australia); Jones, N. C.; Hoffmann, S. V. [ISA, Department of Physics and Astronomy, Aarhus University, Ny Munkegade, DK-8000 Århus C (Denmark); Hubin-Franskin, M.-J.; Delwiche, J. [Départment de Chimie, Institut de Chimie-Bât. B6C, Université de Liège, B-4000 Liège 1 (Belgium); Brunger, M. J., E-mail: plimaovieira@fct.unl.pt, E-mail: michael.brunger@flinders.edu.au, E-mail: maplima@ifi.unicamp.br [School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide, South Australia 5001 (Australia); Institute of Mathematical Sciences, University of Malaya, 50603 Kuala Lumpur (Malaysia); and others

    2015-10-14

    The electronic spectroscopy of isolated furfural (2-furaldehyde) in the gas phase has been investigated using high-resolution photoabsorption spectroscopy in the 3.5–10.8 eV energy-range, with absolute cross section measurements derived. Electron energy loss spectra are also measured over a range of kinematical conditions. Those energy loss spectra are used to derive differential cross sections and in turn generalised oscillator strengths. These experiments are supported by ab initio calculations in order to assign the excited states of the neutral molecule. The good agreement between the theoretical results and the measurements allows us to provide the first quantitative assignment of the electronic state spectroscopy of furfural over an extended energy range.

  12. 100 Million Views of Electronic Cigarette YouTube Videos and Counting: Quantification, Content Evaluation, and Engagement Levels of Videos

    Huang, Jidong; Kornfield, Rachel; Emery, Sherry

    2016-01-01

    Background The video-sharing website, YouTube, has become an important avenue for product marketing, including tobacco products. It may also serve as an important medium for promoting electronic cigarettes, which have rapidly increased in popularity and are heavily marketed online. While a few studies have examined a limited subset of tobacco-related videos on YouTube, none has explored e-cigarette videos’ overall presence on the platform. Objective To quantify e-cigarette-related videos on Y...

  13. Ab-initio tensorial electronic friction for molecules on metal surfaces: nonadiabatic vibrational relaxation

    Maurer, Reinhard J; Batista, Victor S; Tully, John C

    2016-01-01

    Molecular adsorbates on metal surfaces exchange energy with substrate phonons and low-lying electron-hole pair excitations. In the limit of weak coupling, electron-hole pair excitations can be seen as exerting frictional forces on adsorbates that enhance energy transfer and facilitate vibrational relaxation or hot-electron mediated chemistry. We have recently reported on the relevance of tensorial properties of electronic friction [Phys. Rev. Lett. 116, 217601 (2016)] in dynamics at surfaces. Here we present the underlying implementation of tensorial electronic friction based on Kohn-Sham Density Functional Theory for condensed phase and cluster systems. Using local atomic-orbital basis sets, we calculate nonadiabatic coupling matrix elements and evaluate the full electronic friction tensor in the classical limit. Our approach is numerically stable and robust as shown by a detailed convergence analysis. We furthermore benchmark the accuracy of our approach by calculation of vibrational relaxation rates and li...

  14. An experimental and ab initio study of the electronic spectrum of the jet-cooled F2BO free radical

    We have studied the B~2A1–X~2B2 laser-induced fluorescence (LIF) spectrum of the jet-cooled F2BO radical for the first time. The transition consists of a strong 000 band at 446.5 nm and eight weak sequence bands to shorter wavelengths. Single vibronic level emission spectra obtained by laser excitation of individual levels of the B~ state exhibit two electronic transitions: a very weak, sparse B~–X~ band system in the 450–500 nm region and a stronger, more extensive set of B~2A1–A~2B1 bands in the 580–650 nm region. We have also performed a series of high level ab initio calculations to predict the electronic energies, molecular structures, vibrational frequencies, and rotational and spin-rotation constants in the X~2B2, A~2B1 and B~2A1 electronic states as an aid to the analysis of the experimental data. The theoretical results have been used as input for simulations of the rotationally resolved B~2A1–X~2B2 000 LIF band and Franck-Condon profiles of the LIF and single vibronic level emission spectra. The agreement between the simulations obtained with purely ab initio parameters and the experimental spectra validates the geometries calculated for the ground and excited states and the conclusion that the radical has C2v symmetry in the X~, A~, and B~ states. The spectra provide considerable new information about the vibrational energy levels of the X~ and A~ states, but very little for the B~ state, due to the very restrictive Franck-Condon factors in the LIF spectra

  15. A theoretical-spectroscopy, ab initio-based study of the electronic ground state of 121SbH3

    For the stibine isotopologue 121SbH3, we report improved theoretical calculations of the vibrational energies below 8000 cm-1 and simulations of the rovibrational spectrum in the 0-8000 cm-1 region. The calculations are based on a refined ab initio potential energy surface and on a new dipole moment surface obtained at the coupled cluster CCSD(T) level. The theoretical results are compared with the available experimental data in order to validate the ab initio surfaces and the TROVE computational method [Yurchenko SN, Thiel W, Jensen P. J Mol Spectrosc 2007;245:126-40] for calculating rovibrational energies and simulating rovibrational spectra of arbitrary molecules in isolated electronic states. A number of predicted vibrational energies of 121SbH3 are provided in order to stimulate new experimental investigations of stibine. The local-mode character of the vibrations in stibine is demonstrated through an analysis of the results in terms of local-mode theory.

  16. Prediction of new stable structure, promising electronic and thermodynamic properties of MoS3: Ab initio calculations

    Pan, Yong; Guan, Weiming

    2016-09-01

    MoS3 has attracted considerable attention as potential hydrogen storage material due to the interaction between the hydrogen and unsaturated sulfur atoms. However, its structure and physical properties are unknown. By means of first-principles approach and Inorganic crystal structure Database (ISCD), we systematically investigated the structure, relevant physical and thermodynamic properties of MoS3. Phonon dispersion, electronic structure, band structure and heat capacity are calculated in detail. We predicted the orthorhombic B2ab (SrS3-type) and tetragonal P-421m (BaS3-type) structures of MoS3, which prefers to form the SrS3-type (Space group: B2ab, No.41) structure at the ground state. High pressure results in structural transition from SrS3-type structure to BaS3-type structure. This sulfide exhibits a degree of metallic behavior. The calculated heat capacity of MoS3 with SrS3-type structure is about of 39 J/(mol·K).

  17. The structural diversity of ABS3 compounds with d0 electronic configuration for the B-cation

    We use first-principles density functional theory within the local density approximation to ascertain the ground state structure of real and theoretical compounds with the formula ABS3 (A = K, Rb, Cs, Ca, Sr, Ba, Tl, Sn, Pb, and Bi; and B = Sc, Y, Ti, Zr, V, and Nb) under the constraint that B must have a d0 electronic configuration. Our findings indicate that none of these AB combinations prefer a perovskite ground state with corner-sharing BS6 octahedra, but that they prefer phases with either edge- or face-sharing motifs. Further, a simple two-dimensional structure field map created from A and B ionic radii provides a neat demarcation between combinations preferring face-sharing versus edge-sharing phases for most of these combinations. We then show that by modifying the common Goldschmidt tolerance factor with a multiplicative term based on the electronegativity difference between A and S, the demarcation between predicted edge-sharing and face-sharing ground state phases is enhanced. We also demonstrate that, by calculating the free energy contribution of phonons, some of these compounds may assume multiple phases as synthesis temperatures are altered, or as ambient temperatures rise or fall

  18. High Throughput Ab initio Modeling of Charge Transport for Bio-Molecular-Electronics

    Bruque, Nicolas A.

    2009-01-01

    Self-assembled nanostructures, composed of inorganic and organic materials, have multiple applications in the fields of engineering and nanotechnology. Experimental research using nanoscaled materials, such as semiconductor/metallic nanocrystals, nanowires (NW), and carbon nanotube (CNT)-molecular systems have potential applications in next generation nano electronic devices. Many of these molecular systems exhibit electronic device functionality. However, experimental analytical techniques t...

  19. Ab initio calculations of the electronic structure of the low-lying states for the ultracold LiYb molecule

    Tohme, Samir N.; Korek, Mahmoud, E-mail: mahmoud.korek@bau.edu.lb, E-mail: fkorek@yahoo.com; Awad, Ramadan [Faculty of Science, Beirut Arab University, P.O. Box 11-5020 Riad El Solh, Beirut 1107 2809 (Lebanon)

    2015-03-21

    Ab initio techniques have been applied to investigate the electronic structure of the LiYb molecule. The potential energy curves have been computed in the Born–Oppenheimer approximation for the ground and 29 low-lying doublet and quartet excited electronic states. Complete active space self-consistent field, multi-reference configuration interaction, and Rayleigh Schrödinger perturbation theory to second order calculations have been utilized to investigate these states. The spectroscopic constants, ω{sub e}, R{sub e}, B{sub e}, …, and the static dipole moment, μ, have been investigated by using the two different techniques of calculation with five different types of basis. The eigenvalues, E{sub v}, the rotational constant, B{sub v}, the centrifugal distortion constant, D{sub v}, and the abscissas of the turning points, R{sub min} and R{sub max}, have been calculated by using the canonical functions approach. The comparison between the values of the present work, calculated by different techniques, and those available in the literature for several electronic states shows a very good agreement. Twenty-one new electronic states have been studied here for the first time.

  20. Ab initio calculations of the electronic structure of the low-lying states for the ultracold LiYb molecule

    Tohme, Samir N.; Korek, Mahmoud; Awad, Ramadan

    2015-03-01

    Ab initio techniques have been applied to investigate the electronic structure of the LiYb molecule. The potential energy curves have been computed in the Born-Oppenheimer approximation for the ground and 29 low-lying doublet and quartet excited electronic states. Complete active space self-consistent field, multi-reference configuration interaction, and Rayleigh Schrödinger perturbation theory to second order calculations have been utilized to investigate these states. The spectroscopic constants, ωe, Re, Be, …, and the static dipole moment, μ, have been investigated by using the two different techniques of calculation with five different types of basis. The eigenvalues, Ev, the rotational constant, Bv, the centrifugal distortion constant, Dv, and the abscissas of the turning points, Rmin and Rmax, have been calculated by using the canonical functions approach. The comparison between the values of the present work, calculated by different techniques, and those available in the literature for several electronic states shows a very good agreement. Twenty-one new electronic states have been studied here for the first time.

  1. Vibrational lifetimes of hydrogen on lead films: An ab initio molecular dynamics with electronic friction (AIMDEF) study

    Using density functional theory and Ab Initio Molecular Dynamics with Electronic Friction (AIMDEF), we study the adsorption and dissipative vibrational dynamics of hydrogen atoms chemisorbed on free-standing lead films of increasing thickness. Lead films are known for their oscillatory behaviour of certain properties with increasing thickness, e.g., energy and electron spillout change in discontinuous manner, due to quantum size effects [G. Materzanini, P. Saalfrank, and P. J. D. Lindan, Phys. Rev. B 63, 235405 (2001)]. Here, we demonstrate that oscillatory features arise also for hydrogen when chemisorbed on lead films. Besides stationary properties of the adsorbate, we concentrate on finite vibrational lifetimes of H-surface vibrations. As shown by AIMDEF, the damping via vibration-electron hole pair coupling dominates clearly over the vibration-phonon channel, in particular for high-frequency modes. Vibrational relaxation times are a characteristic function of layer thickness due to the oscillating behaviour of the embedding surface electronic density. Implications derived from AIMDEF for frictional many-atom dynamics, and physisorbed species will also be given

  2. Vibrational lifetimes of hydrogen on lead films: An ab initio molecular dynamics with electronic friction (AIMDEF) study

    Saalfrank, Peter [Institut für Chemie, Universität Potsdam, Karl-Liebknecht-Strasse 24-25, D-14476 Potsdam (Germany); Donostia International Physics Center (DIPC), Paseo Manuel de Lardizabal 4, 20018 Donostia-San Sebastián (Spain); Juaristi, J. I. [Donostia International Physics Center (DIPC), Paseo Manuel de Lardizabal 4, 20018 Donostia-San Sebastián (Spain); Centro de Física de Materiales CFM/MPC (CSIC-UPV/EHU), Paseo Manuel de Lardizabal 5, 20018 Donostia-San Sebastián (Spain); Departamento de Física de Materiales, Facultad de Químicas UPV/EHU, Apartado 1072, 20018 Donostia-San Sebastián (Spain); Alducin, M.; Muiño, R. Díez [Donostia International Physics Center (DIPC), Paseo Manuel de Lardizabal 4, 20018 Donostia-San Sebastián (Spain); Centro de Física de Materiales CFM/MPC (CSIC-UPV/EHU), Paseo Manuel de Lardizabal 5, 20018 Donostia-San Sebastián (Spain); Blanco-Rey, M. [Donostia International Physics Center (DIPC), Paseo Manuel de Lardizabal 4, 20018 Donostia-San Sebastián (Spain); Departamento de Física de Materiales, Facultad de Químicas UPV/EHU, Apartado 1072, 20018 Donostia-San Sebastián (Spain)

    2014-12-21

    Using density functional theory and Ab Initio Molecular Dynamics with Electronic Friction (AIMDEF), we study the adsorption and dissipative vibrational dynamics of hydrogen atoms chemisorbed on free-standing lead films of increasing thickness. Lead films are known for their oscillatory behaviour of certain properties with increasing thickness, e.g., energy and electron spillout change in discontinuous manner, due to quantum size effects [G. Materzanini, P. Saalfrank, and P. J. D. Lindan, Phys. Rev. B 63, 235405 (2001)]. Here, we demonstrate that oscillatory features arise also for hydrogen when chemisorbed on lead films. Besides stationary properties of the adsorbate, we concentrate on finite vibrational lifetimes of H-surface vibrations. As shown by AIMDEF, the damping via vibration-electron hole pair coupling dominates clearly over the vibration-phonon channel, in particular for high-frequency modes. Vibrational relaxation times are a characteristic function of layer thickness due to the oscillating behaviour of the embedding surface electronic density. Implications derived from AIMDEF for frictional many-atom dynamics, and physisorbed species will also be given.

  3. Ab-initio Density Functional Theory (DFT) Studies of Electronic, Transport, and Bulk Properties of Sodium Oxide (Na2O)

    Polin, Daniel; Ziegler, Joshua; Malozovsky, Yuriy; Bagayoko, Diola

    We present the findings of ab-initio calculations of electronic, transport, and structural properties of cubic sodium oxide (Na2O). These results were obtained using density functional theory (DFT), specifically a local density approximation (LDA) potential, and the linear combination of Gaussian orbitals (LCGO). Our implementation of LCGO followed the Bagayoko, Zhao, and Williams method as enhanced by the work of Ekuma and Franklin (BZW-EF). We describe the electronic band structure of Na2O with a direct band gap of 2.22 eV. Our results include predicted values for the electronic band structure and associated energy eigenvalues, the total and partial density of states (DOS and pDOS), the equilibrium lattice constant of Na2O, and the bulk modulus. We have also calculated the electron and holes effective masses in the Γ to L, Γ to X, and Γ to K directions. Acknowledgments: This work was funded in part by the National Science Foundation (NSF) and the Louisiana Board of Regents, through LASiGMA [Award Nos. EPS- 1003897, NSF (2010-15)-RII-SUBR] and NSF HRD-1002541, the US Department of Energy - National, Nuclear Security Administration (NNSA) (Award No. DE- NA0002630), LaSPACE, and LONI-SUBR.

  4. Ab initio calculation of scattering length and cross sections at very low energies for electron-helium scattering

    The multiconfiguration Hartree-Fock method for continuum wave functions has been used to calculate the scattering length and phase shifts over extremely low energies ranging from 0 to 1 eV very accurately for electron-helium scattering. The scattering length is calculated very accurately with wave functions computed exactly at zero energy, resulting in an upper bound of 1.1784. The electron correlation and polarization of the target by the scattering electron, which are very important in these calculations, have been taken into account in an accurate ab initio manner through the configuration-interaction procedure by optimizing both bound and continuum orbitals simultaneously at each kinetic energy of the scattered electron. Detailed results for scattering length, differential, total, and momentum-transfer cross sections obtained from the phase shifts are presented. The present scattering length is found to be in excellent agreement with the experimental result of Andrick and Bitsch [J. Phys. B 8, 402 (1975)] and the theoretical result of O'Malley, Burke, and Berrington [J. Phys. B 12, 953 (1979)]. There is excellent agreement between the present total cross sections and the corresponding experimental measurements of Buckman and Lohmann [J. Phys. B 19, 2547 (1986)]. The present momentum-transfer cross sections also show remarkable agreement with the experimental results of Crompton, Elford, and Robertson [Aust. J. Phys. 23, 667 (1970)

  5. Ab initio calculations of two-electron emission by attosecond pulses

    Recent experimental developments of high-intensity, short-pulse XUV light sources are enhancing our ability to study electron-electron correlations. We perform time-dependent calculations to investigate the so-called 'sequential' regime (hω > 54.4 eV) in the two-photon double ionization of helium. We show that attosecond pulses allow to not only probe but also to induce angular and energy correlations of the emitted electrons. Electron correlation induced by the time correlation between emission events manifests itself in the angular distribution of the ejected electrons. The final momentum distribution reveals regions dominated by the Wannier ridge break-up scenario and by post-collision interaction. In addition, we find evidence for an interference between direct (nonsequential) and indirect (sequential) double photo-ionization with intermediate shake-up states, the strength of which is controlled by the pulse duration.

  6. Electronic and thermal properties of TiFe{sub 2} compound: An ab initio study

    Sathyakumari, V. S.; Sankar, S., E-mail: drshreemit@gmail.com; Mahalakshmi, K.; Subashree, G.; Krithiga, R. [Condensed Matter Laboratory, Department of Physics, Madras Institute of Technology Campus, Anna University, Chennai-600044, Tamilnadu (India)

    2015-06-24

    A systematic study of electronic, and thermal properties such as the Density of states, Fermi energy, Debye temperature and specific heat coefficient, has been carried out using the results of electronic bandstructure and related characteristics of the Laves phase compound, TiFe{sub 2}. Computation of electronic bandstructure and associated properties has been carried out using the tight-binding-linear-muffin-tin-orbital (TB-LMTO) method within atomic sphere approximation (ASA). The calculated values are compared with the available results of literature.

  7. Ab initio molecular dynamics study of the static, dynamic, and electronic properties of liquid mercury at room temperature.

    Calderín, L; González, L E; González, D J

    2009-05-21

    We report a study on several static, dynamic, and electronic properties of liquid Hg at room temperature. We have performed ab initio molecular dynamics simulations using Kohn-Sham density functional theory combined with a nonlocal ultrasoft pseudopotential. The calculated static structure shows good agreement with the available experimental data. We present results for the single-particle dynamics, and recent experimental data are analyzed. The calculated dynamic structure factors S(q,omega) fairly agree with their experimental counterparts as measured by inelastic x-ray (and neutron) scattering experiments. The dispersion relation exhibits a positive dispersion, which however is not so marked as suggested by the experiment; moreover, its slope at the long-wavelength limit provides a good estimate of the experimental sound velocity. We have also analyzed the dynamical processes behind the S(q,omega) in terms of a model including a relaxation mechanism with both fast and slow characteristic time scales. PMID:19466841

  8. Electronic coupling calculation and pathway analysis of electron transfer reaction using ab initio fragment-based method. I. FMO-LCMO approach

    Nishioka, Hirotaka; Ando, Koji

    2011-05-01

    By making use of an ab initio fragment-based electronic structure method, fragment molecular orbital-linear combination of MOs of the fragments (FMO-LCMO), developed by Tsuneyuki et al. [Chem. Phys. Lett. 476, 104 (2009)], 10.1016/j.cplett.2009.05.069, we propose a novel approach to describe long-distance electron transfer (ET) in large system. The FMO-LCMO method produces one-electron Hamiltonian of whole system using the output of the FMO calculation with computational cost much lower than conventional all-electron calculations. Diagonalizing the FMO-LCMO Hamiltonian matrix, the molecular orbitals (MOs) of the whole system can be described by the LCMOs. In our approach, electronic coupling TDA of ET is calculated from the energy splitting of the frontier MOs of whole system or perturbation method in terms of the FMO-LCMO Hamiltonian matrix. Moreover, taking into account only the valence MOs of the fragments, we can considerably reduce computational cost to evaluate TDA. Our approach was tested on four different kinds of model ET systems with non-covalent stacks of methane, non-covalent stacks of benzene, trans-alkanes, and alanine polypeptides as their bridge molecules, respectively. As a result, it reproduced reasonable TDA for all cases compared to the reference all-electron calculations. Furthermore, the tunneling pathway at fragment-based resolution was obtained from the tunneling current method with the FMO-LCMO Hamiltonian matrix.

  9. The new Resonating Valence Bond Method for ab-initio Electronic Simulations

    Sorella, Sandro

    2013-01-01

    The Resonating Valence Bond theory of the chemical bond was introduced soon after the discovery of quantum mechanics and has contributed to explain the role of electron correlation within a particularly simple and intuitive approach where the chemical bond between two nearby atoms is described by one or more singlet electron pairs. In this chapter Pauling's resonating valence bond theory of the chemical bond is revisited within a new formulation, introduced by P.W. Anderson after the discovery of High-Tc superconductivity. It is shown that this intuitive picture of electron correlation becomes now practical and efficient, since it allows us to faithfully exploit the locality of the electron correlation, and to describe several new phases of matter, such as Mott insulators, High-Tc superconductors, and spin liquid phases.

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

    Åstrand, Per-Olof; Ramanujam, P.S.; Hvilsted, Søren; Bak, K.L.; Sauer, S.P.A.

    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......V. Furthermore, 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 candidates for azo components used in materials for data storage....

  11. Acceleration Schemes for Ab-Initio Molecular Dynamics and Electronic Structure Calculations

    Tassone, Francesco; Mauri, Francesco; Car, Roberto

    1994-01-01

    We study the convergence and the stability of fictitious dynamical methods for electrons. First, we show that a particular damped second-order dynamics has a much faster rate of convergence to the ground-state than first-order steepest descent algorithms while retaining their numerical cost per time step. Our damped dynamics has efficiency comparable to that of conjugate gradient methods in typical electronic minimization problems. Then, we analyse the factors that limit the size of the integ...

  12. Ab Initio factorized LCAO calculation of the electronic structure of α-SiO2

    The authors report on the results of calculations of the electronic structure of α-quartz that were made using first principles, factorized linear combination of atomic orbitals method. Results were obtained for the primitive 9-atom, and orthorhombic 18- and 72-atom unit cells. Application of this method to the calculation of the electronic structure of the neutral oxygen vacancy in α-quartz is discussed and results obtained using a 72-atom unit cell are given

  13. Shock Tube Studies on Recombination Kinetics of Sodium Ion with Electron

    WANG Su; CUI Ji-Ping; HE Yu-Zhong; FAN Bing-Cheng; WANG Jing

    2001-01-01

    The ionization kinetics of sodium diluted in argon is studied in a shock tube, in which the test gas mixture is ionized by a reflected shock wave and subsequently quenched by a strong rarefaction wave. A Langmuir electrostatic probe is used to monitor the variation of the ion number density at the reflection shock wave region. The working state of the probe is in the near free fall region and a correction for reduction of the probe current due to elastic scattering in the probe sheath is introduced. At the temperature range of 800 to 2600K and in the ambience of argon gas, the three-body recombination rate coefficient of the sodium ion with electron is determined: 3.43 × l0-14T-3.77 cm6.s-1.

  14. Evaluation of Cathode-Ray Tube protection for the electronic tabular display subsystem (ETABS) engineering model

    Wilson, A. R.

    1981-09-01

    This report describes the safety evaluation of the 25-inch (diagonal) rectangular cathode-ray tube (CRT) that is used in the engineering model of the Electronic Tabular Display Subsystem (ETABS). An evaluation of ETABS will be performed at the Federal Aviation Administration (FAA) Technical Center for possible application in FAA Air Route Traffic Control Centers (ARTCC). The safety evaluation included standard industry pressure testing and special implosion testing on 12 CRT samples. Eleven of the twelve CRT samples satisfactorily met the safety requirements for both the pressure and implosion testing. One CRT cracked when subjected to 45 pounds per square inch (psi) of air pressure; however, the CRT did not implode. The 25-inch rectangular CRT will therefore provide a high degree of safety for use in each of the two tabular displays of the ETABS engineering model.

  15. Research and development on high-power millimeter-wave and submillimeter-wave electron tubes

    Mourier, G.

    Several high-power generators operating in the frequency range above 20 GHz are examined. These are hot-cathode vacuum tubes of the gyrotron type, which operate at voltages under 200 kV and in a magnetic field under 40 kG. A gyrotron research and development program is described, with particular emphasis on its computer-aided design and the use of superconducting magnets. Devices operating in frequency ranges above 200-300 GHz are described, and the concept of using transverse interaction rather than longitudinal interaction is discussed. Although transverse interaction has less energetic efficiency, its uniform magnetic field, high value of deceleration, and the possibility of using a wave with low group velocity make it a viable option. Devices incorporating a small electron accelerator in the same vacuum envelope and operating at relatively low voltage at higher frequencies are presently being investigated.

  16. Electron beam welding technology for butt weld in stainless steel tubes

    This paper presents an EBW (Electron Beam Welding) technology for butt weld in stainless steel (00Cr17Ni14Mo2) tubes used in an electro-thermal component, which size is Φ22mm x 2.5mm. By carrying out the EBW technology with a low current and a near-focusing manner, the inner convex of the weld is accurately controlled, the problem of external collapse is solved, and the One Side Welding Both Sides Formation technology is implemented. The specimen has passed all the tests required in Code RCC-M, including visual examination, liquid penetrate examination, X-ray inspection, tensile test, bending test, metallography detection, ferrite determination, and inter-granular corrosion test. Each quality above has reached the technological index grade I. (authors)

  17. Electronically Excited States of Vitamin B12: Benchmark Calculations Including Time-Dependent Density Functional Theory and Correlated Ab Initio Methods

    Kornobis, Karina; Kumar, Neeraj; Wong, Bryan M.; Lodowski, Piotr; Jaworska, Maria; Andruniów, Tadeusz; Rudd, Kenneth; Kozlowski, Pawel M.

    2011-01-01

    Time-dependent density functional theory (TD-DFT) and correlated ab initio methods have been applied to the electronically excited states of vitamin B12 (cyanocobalamin or CNCbl). Different experimental techniques have been used to probe the excited states of CNCbl, revealing many issues that remain poorly understood from an electronic structure point of view. Due to its efficient scaling with size, TD-DFT emerges as one of the most practical tools that can be used to predict the electronic p...

  18. Electronic couplings for molecular charge transfer: Benchmarking CDFT, FODFT, and FODFTB against high-level ab initio calculations

    We introduce a database (HAB11) of electronic coupling matrix elements (Hab) for electron transfer in 11 π-conjugated organic homo-dimer cations. High-level ab inito calculations at the multireference configuration interaction MRCI+Q level of theory, n-electron valence state perturbation theory NEVPT2, and (spin-component scaled) approximate coupled cluster model (SCS)-CC2 are reported for this database to assess the performance of three DFT methods of decreasing computational cost, including constrained density functional theory (CDFT), fragment-orbital DFT (FODFT), and self-consistent charge density functional tight-binding (FODFTB). We find that the CDFT approach in combination with a modified PBE functional containing 50% Hartree-Fock exchange gives best results for absolute Hab values (mean relative unsigned error = 5.3%) and exponential distance decay constants β (4.3%). CDFT in combination with pure PBE overestimates couplings by 38.7% due to a too diffuse excess charge distribution, whereas the economic FODFT and highly cost-effective FODFTB methods underestimate couplings by 37.6% and 42.4%, respectively, due to neglect of interaction between donor and acceptor. The errors are systematic, however, and can be significantly reduced by applying a uniform scaling factor for each method. Applications to dimers outside the database, specifically rotated thiophene dimers and larger acenes up to pentacene, suggests that the same scaling procedure significantly improves the FODFT and FODFTB results for larger π-conjugated systems relevant to organic semiconductors and DNA

  19. Ab initio Calculations of Electronic Fingerprints of DNA bases on Graphene

    Ahmed, Towfiq; Rehr, John J.; Kilina, Svetlana; Das, Tanmoy; Haraldsen, Jason T.; Balatsky, Alexander V.

    2012-02-01

    We have carried out first principles DFT calculations of the electronic local density of states (LDOS) of DNA nucleotide bases (A,C,G,T) adsorbed on graphene using LDA with ultra-soft pseudo-potentials. We have also calculated the longitudinal transmission currents T(E) through graphene nano-pores as an individual DNA base passes through it, using a non-equilibrium Green's function (NEGF) formalism. We observe several dominant base-dependent features in the LDOS and T(E) in an energy range within a few eV of the Fermi level. These features can serve as electronic fingerprints for the identification of individual bases from dI/dV measurements in scanning tunneling spectroscopy (STS) and nano-pore experiments. Thus these electronic signatures can provide an alternative approach to DNA sequencing.

  20. Ab initio investigation of electronic and vibrational contributions to linear and nonlinear dielectric properties of ice

    Electronic and vibrational contributions to the static and dynamic (hyper)polarizability tensors of ice XI and model structures of ordinary hexagonal ice have been theoretically investigated. Calculations were carried out by the finite field nuclear relaxation method for periodic systems (FF-NR) recently implemented in the CRYSTAL code, using the coupled-perturbed Kohn-Sham approach (CPKS) for evaluating the required electronic properties. The effect of structure on the static electronic polarizabilities (dielectric constants) and second-hyperpolarizabilities is minimal. On the other hand, the vibrational contributions to the polarizabilities were found to be significant. A reliable evaluation of these (ionic) contributions allows one to discriminate amongst ice phases characterized by different degrees of proton-order, primarily through differences caused by librational motions. Transverse static and dynamic vibrational (hyper)polarizabilities were found by extrapolating calculations for slabs of increasing size, in order to eliminate substantial surface contributions

  1. Ab initio study of structural, electronic, magnetic alloys: XTiSb (X = Co, Ni and Fe)

    Ibrir, M., E-mail: ibrirmiloud@yahoo.fr; Berri, S. [Laboratory of Physics of Materials and its Applications, Department of Physics, Faculty of sciences, University of M’sila (Algeria); Lakel, S. [Laboratory of Metallic and Semiconducting Materials (LMSM) University of Biskra,. Algeria (Algeria); Alleg, S.; Bensalem, R. [Department of Physics, Faculty of sciences, University of Annaba (Algeria)

    2015-03-30

    Structural, electronic and magnetic properties of three semi-Heusler compounds of CoTiSb, NiTiSb and FeTiSb were calculated by the method (FP-LAPW) which is based on the DFT code WIEN2k. We used the generalized gradient approximation (GGA (06)) for the term of the potential exchange and correlation (XC) to calculate structural properties, electronic properties and magnetic properties. Structural properties obtained as the lattice parameter are in good agreement with the experimental results available for the electronic and magnetic properties was that: CoTiSb is a semiconductor NiTiSb is a metal and FeTiSb is a half-metal ferromagnetic.

  2. High throughput ab initio modeling of charge transport for bio-molecular-electronics

    Bruque, Nicolas Alexander

    2009-12-01

    Self-assembled nanostructures, composed of inorganic and organic materials, have multiple applications in the fields of engineering and nanotechnology. Experimental research using nanoscaled materials, such as semiconductor/metallic nanocrystals, nanowires (NW), and carbon nanotube (CNT)-molecular systems have potential applications in next generation nano electronic devices. Many of these molecular systems exhibit electronic device functionality. However, experimental analytical techniques to determine how the chemistry and geometry affects electron transport through these devices does not yet exist. Using theory and modeling, one can approximate the chemistry and geometry at the atomic level and also determine how the chemistry and geometry governs electron current. Nanoelectronic devices however, contain several thousand atoms which makes quantum modeling difficult. Popular atomistic modeling approaches are capable of handling small molecular systems, which are of scientific interest, but have little engineering value. The lack of large scale modeling tools has left the scientific and engineering community with a limited ability to understand, explore, and design complex systems of engineering interest. To address these issues, I have developed a high performance general quantum charge transport model based on the non-equilibrium Green function (NEGF) formalism using density functional theory (DFT) as implemented in the FIREBALL software. FIREBALL is a quantum molecular dynamics code which has demonstrated the ability to model large molecular systems. This dissertation project of integrating NEGF into FIREBALL provides researchers with a modeling tool capable of simulating charge current in large inorganic/organic systems. To provide theoretical support for experimental efforts, this project focused on CNT-molecular systems, which includes the discovery of a CNT-molecular resonant tunneling diode (RTD) for electronic circuit applications. This research also

  3. Ab-initio investigations of the electronic properties of bulk wurtzite Beryllia and its derived nanofilms

    Goumri-Said, Souraya

    2010-08-01

    In this Letter we investigate the electronic properties of the bulk and the nanofilm BeO in wurtzite structure. We performed a first-principles pseudo-potential method within the generalized gradient approximation. We will give more importance to the changes in band structure and density of states between the bulk structure and its derived nanofilms. The bonding characterization will be investigated via the analysis Mulliken population and charge density contours. It is found that the nanofilm retains the same properties as its bulk structure with slight changes in electronic properties and band structure which may offer some unusual transport properties. © 2010 Elsevier B.V. All rights reserved.

  4. Ab initio calculations on collisions of low energy electrons with polyatomic molecules

    The Kohn variational method is one of simplest, and oldest, techniques for performing scattering calculations. Nevertheless, a number of formal problems, as well as practical difficulties associated with the computation of certain required matrix elements, delayed its application to electron--molecule scattering problems for many years. This paper will describe the recent theoretical and computational developments that have made the ''complex'' Kohn variational method a practical tool for carrying out calculations of low energy electron--molecule scattering. Recent calculations on a number of target molecules will also be summarized. 41 refs., 7 figs

  5. Ab initio calculations on collisions of low energy electrons with polyatomic molecules

    Rescigno, T.N.

    1991-08-01

    The Kohn variational method is one of simplest, and oldest, techniques for performing scattering calculations. Nevertheless, a number of formal problems, as well as practical difficulties associated with the computation of certain required matrix elements, delayed its application to electron--molecule scattering problems for many years. This paper will describe the recent theoretical and computational developments that have made the complex'' Kohn variational method a practical tool for carrying out calculations of low energy electron--molecule scattering. Recent calculations on a number of target molecules will also be summarized. 41 refs., 7 figs.

  6. A vacuum-sealed compact x-ray tube based on focused carbon nanotube field-emission electrons.

    Jeong, Jin-Woo; Kim, Jae-Woo; Kang, Jun-Tae; Choi, Sungyoul; Ahn, Seungjoon; Song, Yoon-Ho

    2013-03-01

    We report on a fully vacuum-sealed compact x-ray tube based on focused carbon nanotube (CNT) field-emission electrons for various radiography applications. The specially designed two-step brazing process enabled us to accomplish a good vacuum level for the stable and reliable operation of the x-ray tube without any active vacuum pump. Also, the integrated focusing electrodes in the field-emission electron gun focused electron beams from the CNT emitters onto the anode target effectively, giving a small focal spot of around 0.3 mm with a large current of above 50 mA. The active-current control through the cathode electrode of the x-ray tube led a fast digital modulation of x-ray dose with a low voltage of below 5 V. The fabricated compact x-ray tube showed a stable and reliable operation, indicating good maintenance of a vacuum level of below 5 × 10(-6) Torr and the possibility of field-emission x-ray tubes in a stand-alone device without an active pumping system. PMID:23376878

  7. A vacuum-sealed compact x-ray tube based on focused carbon nanotube field-emission electrons

    We report on a fully vacuum-sealed compact x-ray tube based on focused carbon nanotube (CNT) field-emission electrons for various radiography applications. The specially designed two-step brazing process enabled us to accomplish a good vacuum level for the stable and reliable operation of the x-ray tube without any active vacuum pump. Also, the integrated focusing electrodes in the field-emission electron gun focused electron beams from the CNT emitters onto the anode target effectively, giving a small focal spot of around 0.3 mm with a large current of above 50 mA. The active-current control through the cathode electrode of the x-ray tube led a fast digital modulation of x-ray dose with a low voltage of below 5 V. The fabricated compact x-ray tube showed a stable and reliable operation, indicating good maintenance of a vacuum level of below 5 × 10−6 Torr and the possibility of field-emission x-ray tubes in a stand-alone device without an active pumping system. (paper)

  8. A vacuum-sealed compact x-ray tube based on focused carbon nanotube field-emission electrons

    Jeong, Jin-Woo; Kim, Jae-Woo; Kang, Jun-Tae; Choi, Sungyoul; Ahn, Seungjoon; Song, Yoon-Ho

    2013-03-01

    We report on a fully vacuum-sealed compact x-ray tube based on focused carbon nanotube (CNT) field-emission electrons for various radiography applications. The specially designed two-step brazing process enabled us to accomplish a good vacuum level for the stable and reliable operation of the x-ray tube without any active vacuum pump. Also, the integrated focusing electrodes in the field-emission electron gun focused electron beams from the CNT emitters onto the anode target effectively, giving a small focal spot of around 0.3 mm with a large current of above 50 mA. The active-current control through the cathode electrode of the x-ray tube led a fast digital modulation of x-ray dose with a low voltage of below 5 V. The fabricated compact x-ray tube showed a stable and reliable operation, indicating good maintenance of a vacuum level of below 5 × 10-6 Torr and the possibility of field-emission x-ray tubes in a stand-alone device without an active pumping system.

  9. Elastic, Electronic, Optical and Thermal Properties of Na2Po: An Ab Initio Study

    Baki, N.; Eithiraj, R. D.; Khachai, H.; Khenata, R.; Murtaza, G.; Bouhemadou, A.; Seddik, T.; Bin-Omran, S.

    2016-01-01

    The structural, elastic, electronic, optical and thermodynamic properties of the sodium polonide Na2Po compound have been studied through the full potential linearized augmented plane wave plus local orbitals (FP-LAPW + lo) and tight-binding linear muffin-tin orbital (TB-LMTO) methods. The exchange-correlation potential was treated within the local density approximation for the TB-LMTO calculations and within the generalized gradient approximation for the FP-LAPW + lo calculations. In addition, Tran and Blaha-modified Becke-Johnson (TB-mBJ) potential and Engel-Vosko generalized gradient approximation were used for the electronic and optical properties. Ground state properties such as the equilibrium lattice constant, bulk modulus and its pressure derivative were calculated and compared with available data. The single-crystal and polycrystalline elastic constants of the considered compound were calculated via the total energy versus strain in the framework of the FP-LAPW + lo approach. The calculated electronic structure reveals that Na2Po is a direct band gap semiconductor. The frequency-dependent dielectric function, refractive index, extinction coefficient, reflectivity coefficient and electron energy loss function spectra are calculated for a wide energy range. The variations of the lattice constant, bulk modulus, heat capacity, volume expansion coefficient and Debye temperature with temperature and pressure were calculated successfully using the FP-LAPW + lo method in combination with the quasi-harmonic Debye model.

  10. An ab initio study of the lowest electronic states of yttrium dicarbide, YC2

    Puzzarini, Cristina; Peterson, Kirk A.

    2005-02-01

    The low-lying electronic states of yttrium dicarbide have been calculated using highly correlated wave functions and systematic sequences of correlation consistent basis sets. For the A12 ground electronic state, the near-equilibrium potential energy surface (PES) has been calculated using the coupled cluster method in conjunction with basis sets ranging in size from double to quintuple ζ. The relativistic effects have been taken into account by using pseudopotentials for the Y atom. After extrapolation to the complete basis set limit, additional corrections due to core-valence correlation and spin-orbit effects have also been included. The same approach has been followed for the B12,B22, and A22 states but only the C2V PESs have been considered in these cases. For the two A12 electronic excited states and, for comparison purposes, for the ground state, the multireference configuration interaction (MRCI) approach has been used in conjunction with double-ζ and triple-ζ basis sets for the construction of the PES. The molecular and spectroscopic properties predicted for the ground and excited states investigated in this work compare well with the available experimental data, particularly for the ground electronic state. The 0 K dissociation enthalpy of YC2,ΔHY-C2(0K ), and its atomization enthalpy, ΣD0, are predicted to be 148.4 and 291.5kcal /mol, respectively.

  11. Ab initio theory of the electronic structure of nf-ions in solids and liquids

    Full text: In the books and papers we developed the self-consistent field theory of nl- ions in Me+n:[L]k- clusters, where k is number of ligands - L, by ion-ligands distance - R. The results which were obtained for all RE and AC ions for Me+n:[L]k, where L- F-, O-2 and so on ligands, are closely corresponded to experimental data. The expression for energy of the cluster may be write as: E = E0 + kE1 + k'(Ez + Ec + Ee + Eex), (Eq.1), where E0 and E1 are the energies of the free nl-ion and surrounding one; Ez , Ec and Ee are the energy of electrons interaction with 'strange' nucleus, Coulomb electron-electron interaction and exchange one. Eex is the energy of the interaction of electrons and nucleus with external field. The equations for the radial one-electron wave functions of the ions in the cluster were obtained by minimizing the Eq. 1 for the radial orbitals of the central ion and ligand one. We have received the general system of equations of the self-consistent field for cluster in liquids and solid states. The results of calculations of the energy structure of clusters and values of the standard radial integrals (spectroscopy parameters) for Ac-ions in 1-2-3 superconductors and RE-ions in garnet crystals by different values of R are qualitatively and quantitatively correct. We've got the best results for pressure dependence of Nd ions spectra, change of optical and X-Ray spectra after irradiation of garnets. We explained the nature of anomalous in SrTiO3 and separate lasers crystals by used of results of the calculations. In the framework of our approach we obtained the best accuracy for the energy of X- Ray lines for all nf- ions in solids and liquids

  12. 100 Million Views of Electronic Cigarette YouTube Videos and Counting: Quantification, Content Evaluation, and Engagement Levels of Videos

    2016-01-01

    Background The video-sharing website, YouTube, has become an important avenue for product marketing, including tobacco products. It may also serve as an important medium for promoting electronic cigarettes, which have rapidly increased in popularity and are heavily marketed online. While a few studies have examined a limited subset of tobacco-related videos on YouTube, none has explored e-cigarette videos’ overall presence on the platform. Objective To quantify e-cigarette-related videos on YouTube, assess their content, and characterize levels of engagement with those videos. Understanding promotion and discussion of e-cigarettes on YouTube may help clarify the platform’s impact on consumer attitudes and behaviors and inform regulations. Methods Using an automated crawling procedure and keyword rules, e-cigarette-related videos posted on YouTube and their associated metadata were collected between July 1, 2012, and June 30, 2013. Metadata were analyzed to describe posting and viewing time trends, number of views, comments, and ratings. Metadata were content coded for mentions of health, safety, smoking cessation, promotional offers, Web addresses, product types, top-selling brands, or names of celebrity endorsers. Results As of June 30, 2013, approximately 28,000 videos related to e-cigarettes were captured. Videos were posted by approximately 10,000 unique YouTube accounts, viewed more than 100 million times, rated over 380,000 times, and commented on more than 280,000 times. More than 2200 new videos were being uploaded every month by June 2013. The top 1% of most-viewed videos accounted for 44% of total views. Text fields for the majority of videos mentioned websites (70.11%); many referenced health (13.63%), safety (10.12%), smoking cessation (9.22%), or top e-cigarette brands (33.39%). The number of e-cigarette-related YouTube videos was projected to exceed 65,000 by the end of 2014, with approximately 190 million views. Conclusions YouTube is a major

  13. Ab initio analysis of electron-phonon coupling in molecular devices.

    Sergueev, N; Roubtsov, D; Guo, Hong

    2005-09-30

    We report a first principles analysis of electron-phonon coupling in molecular devices under external bias voltage and during current flow. Our theory and computational framework are based on carrying out density functional theory within the Keldysh nonequilibrium Green's function formalism. Using a molecular tunnel junction of a 1,4-benzenedithiolate molecule contacted by two aluminum leads as an example, we analyze which molecular vibrational modes are most relevant to charge transport under nonequilibrium conditions. We find that the low-lying modes are most important. As a function of bias voltage, the electron-phonon coupling strength can change drastically while the vibrational spectrum changes at a few percent level. PMID:16241682

  14. Ab initio investigation of the structural and electronic properties of amorphous HgTe

    We present the structure and electronic properties of amorphous mercury telluride obtained from first-principle calculations. The initial configuration of amorphous mercury telluride is created by computation alchemy. According to different exchange–correlation functions in our calculations, we establish two 256-atom models. The topology of both models is analyzed in terms of radial and bond angle distributions. It is found that both the Te and the Hg atoms tend to be fourfold, but with a wrong bond rate of about 10%. The fraction of threefold and fivefold atoms also shows that there are a significant number of dangling and floating bonds in our models. The electronic properties are also obtained. It is indicated that there is a bandgap in amorphous HgTe, in contrast to the zero bandgap for crystalline HgTe. The structures of the band tail and defect states are also discussed. (paper)

  15. Geometry, Energy, and Some Electronic Properties of Carbon Polyprismanes: Ab Initio and Tight-Binding Study

    Konstantin P. Katin; Shostachenko, Stanislav A.; Avkhadieva, Alina I.; Mikhail M. Maslov

    2015-01-01

    We report geometry, energy, and some electronic properties of [n,4]- and [n,5]prismanes (polyprismanes): a special type of carbon nanotubes constructed from dehydrogenated cycloalkane C4- and C5-rings, respectively. Binding energies, interatomic bonds, and the energy gaps between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) have been calculated using density functional approach and nonorthogonal tight-binding model for the systems up to thir...

  16. Ab initio analysis of electron-phonon coupling in molecular devices

    Sergueev, N.; Roubtsov, D.; Guo, Hong

    2005-01-01

    We report first principles analysis of electron-phonon coupling in molecular devices under external bias voltage and during current flow. Our theory and computational framework are based carrying out density functional theory within the Keldysh nonequilibrium Green's function formalism. We analyze which molecular vibrational modes are most relevant to charge transport under nonequilibrium conditions. For a molecular tunnel junction of a 1,4-benzenedithiolate molecule contacted by two leads, t...

  17. Ab-initio calculation of electronic structure of partially inverted manganese ferrite

    Chlan, V.; Novák, Pavel

    2010-01-01

    Roč. 322, 9-12 (2010), s. 1056-1058. ISSN 0304-8853 R&D Projects: GA ČR GA202/08/0541; GA ČR GA202/06/0051 Institutional research plan: CEZ:AV0Z10100521 Keywords : manganese ferrite * electronic structure Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 1.689, year: 2010

  18. ab initio Electronic Transport Model with Explicit Solution to the Linearized Boltzmann Transport Equation

    Faghaninia, Alireza; Ager III, Joel W.; Lo, Cynthia S.

    2015-01-01

    Accurate models of carrier transport are essential for describing the electronic properties of semiconductor materials. To the best of our knowledge, the current models following the framework of the Boltzmann transport equation (BTE) either rely heavily on experimental data (i.e., semi-empirical), or utilize simplifying assumptions, such as the constant relaxation time approximation (BTE-cRTA). While these models offer valuable physical insights and accurate calculations of transport propert...

  19. Release of transforming growth factor beta 1 and platelet derived growth factor type AB from canine platelet gels obtained by the tube method and activated with calcium salts

    RF Silva; GC Santana; FOP Leme; JU Carmona; CMF Rezende

    2013-01-01

    The objectives of this study were: 1) to measure the concentrations of transforming growth factor beta 1 (TGF-β1) and platelet-derived growth factor type AB (PDGF-AB) in plasma and platelet gel (PG) activated with calcium salts (gluconate or chloride) in dogs, and 2) to determine correlations between cell results and growth factors (GF) concentrations. Blood samples were collected from fourteen Brazilian Fila dogs. EDTA was used to obtain whole blood and plasma while ACD-A solution was used t...

  20. Ab-initio Calculations of Electronic Properties of Calcium Fluoride (CaF2)

    Bohara, Bir; Franklin, Lashounda; Malozovsky, Yuriy; Bagayoko, Diola

    We have performed first principle, local density approximation (LDA) calculations of electronic and related properties of cubic calcium fluorite (CaF2) . Our non-relativistic computations employed the Ceperley and Alder LDA potential and the linear combination of atomic orbitals (LCAO) formalism. The implementation of the LCAO formalism followed the Bagayoko, Zhao, and Williams (BZW) method, as enhanced by Ekuma and Franklin (BZW-EF). We discuss the electronic energy bands, including the large band gap, total and partial density of states, electron and hole effective masses, and the bulk modulus. Our calculated, indirect (X- Γ) band gap is 12.98 eV; it is 1 eV above an experimental value of 11.8 eV. The calculated bulk modulus (82.89 GPA) is excellent agreement with the experimental result of 82.0 +/-0.7. Our predicted equilibrium lattice constant is 5.42Å. Acknowledgments: This work is funded in part by the National Science Foundation (NSF) and the Louisiana Board of Regents, through LASiGMA [Award Nos. EPS- 1003897, NSF (2010-15)-RII-SUBR], and NSF HRD-1002541, the US Department of Energy, National, Nuclear Security Administration (NNSA) (Award No. DE-NA-0002630), LaSPACE, and LONI-SUBR.

  1. Ab-initio calculations of electronic structure and optical properties of TiAl alloy

    Hussain, Altaf [Department of Physics, The Islamia University of Bahawalpur, Bahawalpur 63120 (Pakistan); Sikandar Hayat, Sardar, E-mail: sikandariub@yahoo.co [Department of Physics, Hazara University, Mansehra 21300 (Pakistan); Choudhry, M.A. [Department of Physics, The Islamia University of Bahawalpur, Bahawalpur 63120 (Pakistan)

    2011-05-01

    The electronic structures and optical properties of TiAl intermetallic alloy system are studied by the first-principle orthogonalized linear combination of atomic orbitals method. Results on the band structure, total and partial density of states, localization index, effective atomic charges, and optical conductivity are presented and discussed in detail. Total density of states spectra reveal that (near the Fermi level) the majority of the contribution is from Ti-3d states. The effective charge calculations show an average charge transfer of 0.52 electrons from Ti to Al in primitive cell calculations of TiAl alloy. On the other hand, calculations using supercell approach reveal an average charge transfer of 0.48 electrons from Ti to Al. The localization index calculations, of primitive cell as well as of supercell, show the presence of relatively localized states even above the Fermi level for this alloy. The calculated optical conductivity spectra of TiAl alloy are rich in structures, showing the highest peak at 5.73 eV for supercell calculations. Calculations of the imaginary part of the linear dielectric function show a prominent peak at 5.71 eV and a plateau in the range 1.1-3.5 eV.

  2. Ab initio study of the structural, tautomeric, pairing, and electronic properties of seleno-derivatives of thymine.

    Vázquez-Mayagoitia, Alvaro; Huertas, Oscar; Brancolini, Giorgia; Migliore, Agostino; Sumpter, Bobby G; Orozco, Modesto; Luque, F Javier; Di Felice, Rosa; Fuentes-Cabrera, Miguel

    2009-10-29

    The structural, tautomeric, hydrogen-bonding, stacking, and electronic properties of a seleno-derivative of thymine (T), denoted here as 4SeT and created by replacing O4 in T with Se, are investigated by means of ab initio computational techniques. The structural properties of T and 4SeT are very similar, and the geometrical differences are mainly limited to the adjacent environment of the C-Se bond. The canonical "keto" form is the most stable tautomer, in the gas phase and in aqueous solution, for both T and 4SeT. It is argued that the competition between two opposite trends, i.e., a decrease in the base-pairing ability and an increase of the stacking interaction upon incorporation of 4SeT into a duplex, likely explains the similar experimental melting points of a seleno-derivative duplex (Se-DNA) and its native counterpart. Interestingly, the underlying electronic structure shows that replacement of O4 with Se promotes a reduction in the HOMO-LUMO gap and an increase in interplane coupling, which suggests that Se-DNA could be potentially useful for nanodevice applications. This finding is further supported by the fact that transfer integrals between 4SeT...A stacked base pairs are larger than those determined for similarly stacked natural T...A pairs. PMID:19813710

  3. Ab initio Study of the Structural, Tautomeric, Pairing and Electronic Properties of Seleno-Derivatives of Thymine

    Vazquez-Mayagoitia, Alvaro [ORNL; Fuentes-Cabrera, Miguel A [ORNL; Sumpter, Bobby G [ORNL; Luque, Javier [Universitat de Barcelona; Huertas, Oscar [Universitat de Barcelona; Orozco, Modesto [Institut de Recerca Biomedica, Parc Cientific de Barcelona, Barcelona, Spain; Felice, Rosa [INFM-CNR National Research Center S3; Brancolini, Giorgia [ORNL; Migliore, Agostino [University of Pennsylvania

    2009-01-01

    The structural, tautomeric, hydrogen-bonding, stacking and electronic properties of a seleno-derivative of thymine (T), denoted here as 4SeT and created by replacing O4 in T with Se, are investigated by means of ab initio computational techniques. The structural properties of T and 4SeT are very similar and the geometrical differences are mainly limited to the adjacent environment of the C-Se bond. The canonical keto form is the most stable tautomer, in gas phase and in aqueous solution, for both T and 4SeT. It is argued that the competition between two opposite trends, i.e. a decrease in the base-pairing ability and an increase of the stacking interaction upon incorporation of 4SeT into a duplex, likely explains the similar experimental melting points of a seleno-derivative duplex (Se-DNA) and its native counterpart. Interestingly, the underlying electronic structure shows that replacement of O4 with Se promotes a reduction in the HOMO-LUMO gap and an increase in inter-plane coupling, which suggests that Se-DNA could be potentially useful for nanodevice applications. This finding is further supported by the fact that transfer integrals between 4SeT---A stacked base pairs are larger than those determined for similarly stacked natural T---A pairs.

  4. Ab-initio Calculations of Electronic Properties of AlP, GaP and InP

    Malozovsky, Yuriy; Saliev, Azizjon; Franklin, Lashaunda; Ekuma, Chinedu; Zhao, Guang-Lin; Bagayoko, Diola

    2014-03-01

    We present results from ab-initio, self consistent local density approximation (LDA) calculations of electronic and related properties of zinc blende aluminum, gallium and indium phosphides (AlP, GaP & InP). We employed a local density approximation (LDA) potential and implemented the linear combination of atomic orbitals (LCAO) formalism. This implementation followed the Bagayoko, Zhao, and Williams (BZW) method, as enhanced by Ekuma and Franklin (BZW-EF). Our calculated, indirect band gap of 2.56 eV for AlP, and of 2.14 eV for GaP, from Γ to X, are in excellent agreement with experimental values. Our calculated direct band gap of 1.40 eV, at Γ -point for InP is also in excellent agreement with experimental value. We also report calculated electron and hole effective masses for AlP, GaP and InP and total (DOS) and partial (pDOS) densities of states. This research is funded in part by the National Science Foundation (NSF) and the Louisiana Board of Regents, through LASiGMA [Award Nos. EPS- 1003897, NSF (2010-15)-RII-SUBR] and NSF HRD-1002541, the US Department of Energy - National, Nuclear Security Administration (NNSA) (Award No. DE-NA0001861), LaSPACE, and LONI-SUBR.

  5. Extensive ab initio study of the electronic states of BSe radical including spin-orbit coupling

    Liu, Siyuan; Zhai, Hongsheng; Liu, Yufang

    2016-06-01

    The internally contracted multi-reference configuration interaction method (MRCI) with Davidson modification and the Douglas-Kroll scalar relativistic correction has been used to calculate the BSe molecule at the level of aug-cc-pV5Z basis set. The calculated electronic states, including 9 doublet and 6 quartet Λ-S states, are correlated to the dissociation limit of B(2Pu) + Se(3Pg) and B(2Pu) + Se(1Dg). The Spin-orbit coupling (SOC) interaction is taken into account via the state interaction approach with the full Breit-Pauli Hamiltonian operator, which causes the entire 15 Λ-S states to split into 32 Ω states. This is the first time that the spin-orbit coupling calculation has been carried out on BSe. The potential energy curves of the Λ-S and Ω electronic states are depicted with the aid of the avoided crossing rule between electronic states of the same symmetry. The spectroscopic constants of the bound Λ-S and Ω states were determined, which are in good agreement with the experimental data. The transition dipole moments (TDMs) and the Franck-Condon factors (FCs) of the transitions from the low-lying bound Ω states A2Π(I)3/2, B2Π(I)1/2 and C2Δ(I)3/2 to the ground state X2Σ+1/2 have also been presented. Based on the previous calculations, the radiative lifetimes of the A2Π(I)3/2, B2Π(I)1/2 and C2Δ(I)3/2 were evaluated.

  6. Ab initio study of the structural, electronic and optical properties of ZnTe compound

    Structural, electronic and optical properties of ZnTe compound were calculated using Density Functional Theory (DFT) based on the pseudopotentials and planewaves (PP-PW) method as implemented in the ABINIT computer code, where the exchange–correlation functional is approximated using the local density approximation (LDA) and the generalized gradient approximation (GGA). The obtained results from either LDA or GGa calculation for lattice parameter, energy band gap and optical parameters, such as the fundamental absorption edge, the peaks observed in the imaginary part of the dielectric function, the macroscopic dielectric constants and the optical dielectric constant, are compared with the available theoretical results and experimental data

  7. Ab initio study of pressure induced structural and electronic properties in uranium monobismuthide

    Pataiya, Jagdish, E-mail: jagdish-pet@yahoo.co.in; Makode, C. [Sagar Institute of Science and Technology, Bhopal-462041 (India); Aynyas, Mahendra [Department of Physics, C.S.A. Govt. P.G. College, Sehore- 466001 (India); Singh, A.; Sanyal, Sankar P. [Department of Physics, Barkatullah University, Bhopal-462026 (India)

    2014-04-24

    We have investigated the pressure induced structural and electronic properties of uranium monobismuthide. The total energy as a function of volume is obtained by means of self-consistent tight binding linear muffin-tin-orbital (TB-LMTO) method within the local density approximation (LDA). We predict structural phase transition from NaCl to CsCl-type structure at a pressure of 4.6 GPa. From energy band diagram it is observed that UBi exhibits metallic behavior. The calculated equilibrium lattice parameter is in good agreement with the experimental and other theoretical work.

  8. Ab initio study of the structural, electronic and optical properties of ZnTe compound

    Bahloul, B. [Material Physics Laboratory, Faculty of Physical Sciences, USTHB, 16000 Algiers (Algeria); LCVRN laboratory, University of Bordj Bou-Arreridj, 34000 (Algeria); Deghfel, B., E-mail: b-deghfel@yahoo.fr [Physics Department, Faculty of Sciences, University of M’sila, 28000 M’Sila (Algeria); Amirouche, L.; Bounab, S. [Theoretical Physics Laboratory, Faculty of Physical Sciences, USTHB, 16000 Algiers (Algeria); Bentabet, A. [LCVRN laboratory, University of Bordj Bou-Arreridj, 34000 (Algeria); Bouhadda, Y. [Unit of Applied Research in Renewable Energy, 47000 Ghardaïa (Algeria); Fenineche, N. [LERMPS, UTBM University, Belfort (France)

    2015-03-30

    Structural, electronic and optical properties of ZnTe compound were calculated using Density Functional Theory (DFT) based on the pseudopotentials and planewaves (PP-PW) method as implemented in the ABINIT computer code, where the exchange–correlation functional is approximated using the local density approximation (LDA) and the generalized gradient approximation (GGA). The obtained results from either LDA or GGa calculation for lattice parameter, energy band gap and optical parameters, such as the fundamental absorption edge, the peaks observed in the imaginary part of the dielectric function, the macroscopic dielectric constants and the optical dielectric constant, are compared with the available theoretical results and experimental data.

  9. Chaos and Formation of Structures in an Electron Flow with a Virtual Cathode in the Bounded Drift Tube

    Hramov, Alexander

    2006-01-01

    The electron beam with a virtual cathode (VC) in the drift tube is investigated with the help of a 1.5-dimensional relativistic electromagnetic code. The existence of complex modes, including chaotic modes,is demonstrated. The dynamic nature of chaos in the considered system is revealed. Physical processes in the flow are investigated, and it is found that the initiation of chaotic dynamics of the electron beam with VC isrelated to the nonlinear interaction of structures formed in the system.

  10. Vacancy properties in 5d bcc transition metals: Ab initio study at finite electron temperature

    The self-diffusion constants for the monovacancy mechanism in the 5d transition-metals with bcc structure (β-Hf, Ta and W) are investigated by first-principles pseudopotential calculations within the framework of the Local Density Functional Theory. The formation and migration energies, calculated for relaxed configurations using supercells containing 27 and 54 atomic sites, are in quite good agreement with experimental data in Ta and W, with a discrepancy lower than 10%. Preliminary results in β-Hf using smaller supercells suggest very large and relaxation energies. The effects of finite electron-temperature is shown to be quite important, and very different from one element to the other: the electron contribution to the activation entropy is negative in Ta and positive in W, reaching respectively -2 kB and 2 kB at the melting temperature. Using simple estimates for the attempt frequencies and the vibrational formation entropies, the calculated self-diffusion coefficient is in exceptional agreement with experiments in W, and clearly reproduces an accelerated diffusivity in Ta

  11. Ab initio electronic structure study of a model water splitting dimer complex.

    Fernando, Amendra; Aikens, Christine M

    2015-12-28

    A model manganese dimer electrocatalyst bridged by μ-OH ligands is used to investigate changes in spin states that may occur during water oxidation. We have employed restricted open-shell Hartree-Fock (ROHF), second-order Møller-Plesset perturbation theory (MP2), complete active space self-consistent field (CASSCF), and multireference second-order Møller-Plesset perturbation theory (MRMP2) calculations to investigate this system. Multiconfigurational methods like CASSCF and MRMP2 are appropriate methods to study these systems with antiferromagnetically-coupled electrons. Orbital occupations and distributions have been closely analyzed to understand the electronic details and contributions to the water splitting from manganese and oxygen atoms. The presence of Mn(IV)O˙ radical moieties has been observed in this catalytic pathway. Multiple nearly degenerate excited states were found close to the ground state in all structures. This suggests competing potential energy landscapes near the ground state may influence the reactivity of manganese complexes such as the dimers studied in this work. PMID:26593689

  12. Ab initio calculations of dissociative attachment and dissociative recombination of electrons and polyatomic species

    Haxton, Daniel

    2009-05-01

    Interactions of free electrons with neutral and positively charged molecular species play a role in various physical systems. In interstellar space, reactions such as dissociative recombination determine the balance of various charged and neutral species. In a laboratory equipped with an apparatus like a COLTRIMS device, the dissociative attachment process can be used as a microscope to study polyatomic molecular dynamics. We discuss the theoretical and numerical methods used to calculate dissociative attachment and dissociative recombination of electrons with larger molecules from first principles. Studies using these methods are complimentary to other methods that yield more approximate reaction rates at greatly lesser numerical cost; they may yield precise information about the dissociation dynamics, product distribution, and differential cross section that approximate methods cannot. We discuss calculations performed to date on the target species H2O, NO2, and LiH2^+. We discuss the scaling of our numerical methods with the number of atoms, and the prospects of applying them to tetra-atomics.

  13. Quantum mechanical ab initio calculations of the structural, electronic and optical properties of bulk gold nitrides

    Suleiman, Mohammed S. H.; Joubert, Daniel P.

    2015-11-01

    In the present work, the atomic and the electronic structures of Au3N, AuN and AuN2 are investigated using first-principles density-functional theory (DFT). We studied cohesive energy vs. volume data for a wide range of possible structures of these nitrides. Obtained data were fitted to a Birch-Murnaghan third-order equation of state (EOS) so as to identify the most likely candidates for the true crystal structure in this subset of the infinite parameter space, and to determine their equilibrium structural parameters. The analysis of the electronic properties was achieved by the calculations of the band structure and the total and partial density of states (DOS). Some possible pressure-induced structural phase transitions have been pointed out. Further, we carried out GW0 calculations within the random-phase approximation (RPA) to the dielectric tensor to investigate the optical spectra of the experimentally suggested modification: Au3N(D09). Obtained results are compared with experiment and with some available previous calculations.

  14. State-Dependent Electron Delocalization Dynamics at the Solute-Solvent Interface: Soft-X-Ray Absorption Spectroscopy and Ab Initio Calculations

    Sergey I. Bokarev; Dantz, Marcus; Suljoti, Edlira; Kühn, Oliver; Emad F. Aziz

    2013-01-01

    Non-radiative decay channels in the L-edge fluorescence spectra from transition metal-aqueous solutions give rise to spectral dips in X-ray transmission spectra. Their origin is unraveled here using partial and inverse partial fluorescence yields on the micro-jet combined with multi-reference ab initio electronic structure calculations. Comparing Fe2+, Fe3+, and Co2+ systems we demonstrate unequivocally that spectral dips are due to a state-dependent electron delocalization within the manifol...

  15. Efficient preconditioning of the electronic structure problem in large scale ab initio molecular dynamics simulations

    Schiffmann, Florian; VandeVondele, Joost

    2015-06-01

    We present an improved preconditioning scheme for electronic structure calculations based on the orbital transformation method. First, a preconditioner is developed which includes information from the full Kohn-Sham matrix but avoids computationally demanding diagonalisation steps in its construction. This reduces the computational cost of its construction, eliminating a bottleneck in large scale simulations, while maintaining rapid convergence. In addition, a modified form of Hotelling's iterative inversion is introduced to replace the exact inversion of the preconditioner matrix. This method is highly effective during molecular dynamics (MD), as the solution obtained in earlier MD steps is a suitable initial guess. Filtering small elements during sparse matrix multiplication leads to linear scaling inversion, while retaining robustness, already for relatively small systems. For system sizes ranging from a few hundred to a few thousand atoms, which are typical for many practical applications, the improvements to the algorithm lead to a 2-5 fold speedup per MD step.

  16. Ab initio investigation of the electronic structure and the magnetic trends within equiatomic FeN

    Houari, A.; Matar, S. F.; Belkhir, M. A.

    2007-05-01

    The magnetic properties of equiatomic FeN nitride have been investigated within the density functional theory (DFT) using the augmented spherical wave method (ASW). Calculation of the energy versus volume in hypothetic rocksalt (RS), zinc-blende (ZB) and wurtzite (W) types structures show that the RS-type structure is preferred. At equilibrium, energy/volume spin polarized calculations indicate that the ground state of RS-FeN is ferromagnetic with a high moment, while ZB-FeN and W-FeN are non magnetic. The magnetovolume effects with respect to the Slater-Pauling-Friedel model are discussed. Analyses of the electronic structure (density of states and chemical bonding) are reported. A discussion of the structural and magnetic properties of FeN compound is given with respect to N local environment of Fe.

  17. Efficient preconditioning of the electronic structure problem in large scale ab initio molecular dynamics simulations

    We present an improved preconditioning scheme for electronic structure calculations based on the orbital transformation method. First, a preconditioner is developed which includes information from the full Kohn-Sham matrix but avoids computationally demanding diagonalisation steps in its construction. This reduces the computational cost of its construction, eliminating a bottleneck in large scale simulations, while maintaining rapid convergence. In addition, a modified form of Hotelling’s iterative inversion is introduced to replace the exact inversion of the preconditioner matrix. This method is highly effective during molecular dynamics (MD), as the solution obtained in earlier MD steps is a suitable initial guess. Filtering small elements during sparse matrix multiplication leads to linear scaling inversion, while retaining robustness, already for relatively small systems. For system sizes ranging from a few hundred to a few thousand atoms, which are typical for many practical applications, the improvements to the algorithm lead to a 2-5 fold speedup per MD step

  18. Efficient preconditioning of the electronic structure problem in large scale ab initio molecular dynamics simulations

    Schiffmann, Florian; VandeVondele, Joost, E-mail: Joost.VandeVondele@mat.ethz.ch [Nanoscale Simulations, Department of Materials, ETH Zürich, Wolfgang-Pauli-Str. 27, CH-8093 Zürich (Switzerland)

    2015-06-28

    We present an improved preconditioning scheme for electronic structure calculations based on the orbital transformation method. First, a preconditioner is developed which includes information from the full Kohn-Sham matrix but avoids computationally demanding diagonalisation steps in its construction. This reduces the computational cost of its construction, eliminating a bottleneck in large scale simulations, while maintaining rapid convergence. In addition, a modified form of Hotelling’s iterative inversion is introduced to replace the exact inversion of the preconditioner matrix. This method is highly effective during molecular dynamics (MD), as the solution obtained in earlier MD steps is a suitable initial guess. Filtering small elements during sparse matrix multiplication leads to linear scaling inversion, while retaining robustness, already for relatively small systems. For system sizes ranging from a few hundred to a few thousand atoms, which are typical for many practical applications, the improvements to the algorithm lead to a 2-5 fold speedup per MD step.

  19. Efficient preconditioning of the electronic structure problem in large scale ab initio molecular dynamics simulations.

    Schiffmann, Florian; VandeVondele, Joost

    2015-06-28

    We present an improved preconditioning scheme for electronic structure calculations based on the orbital transformation method. First, a preconditioner is developed which includes information from the full Kohn-Sham matrix but avoids computationally demanding diagonalisation steps in its construction. This reduces the computational cost of its construction, eliminating a bottleneck in large scale simulations, while maintaining rapid convergence. In addition, a modified form of Hotelling's iterative inversion is introduced to replace the exact inversion of the preconditioner matrix. This method is highly effective during molecular dynamics (MD), as the solution obtained in earlier MD steps is a suitable initial guess. Filtering small elements during sparse matrix multiplication leads to linear scaling inversion, while retaining robustness, already for relatively small systems. For system sizes ranging from a few hundred to a few thousand atoms, which are typical for many practical applications, the improvements to the algorithm lead to a 2-5 fold speedup per MD step. PMID:26133420

  20. Ab initio calculations of electronic structure of anatase TiO2

    Chen Qiang; Cao Hong-Hong

    2004-01-01

    This paper presents the results of the self-consistent calculations on the electronic structure of anatase phase of TiO2. The calculations were performed using the full potential-linearized augmented plane wave method (FP-LAPW)in the framework of the density functional theory (DFT) with the generalized gradient approximation (GGA). The fully optimized structure, obtained by minimizing the total energy and atomic forces, is in good agreement with experiment.We also calculated the band structure and the density of states. In particular, the calculated band structure prefers an indirect transition between wlence and conduction bands of anatase TiO2, which may be helpful for clarifying the ambiguity in other theoretical works.

  1. Ab Initio Study of the Dielectric and Electronic Properties of Multilayer GaS Films.

    Li, Yan; Chen, Hui; Huang, Le; Li, Jingbo

    2015-03-19

    The dielectric properties of multilayer GaS films have been investigated using a Berry phase method and a density functional perturbation theory approach. A linear relationship has been observed between the number of GaS layers and slab polarizability, which can be easily converged at a small supercell size and has a weak correlation with different stacking orders. Moreover, the intercoupling effect of the stacking pattern and applied vertical field on the electronic properties of GaS bilayers has been discussed. The band gaps of different stacking orders show various downward trends with the increasing field, which is interpreted as giant Stark effect. Our study demonstrates that the slab polarizability as the substitution of conventional dielectric constant can act as an independent and reliable parameter to elucidate the dielectric properties of low-dimensional systems and that the applied electric field is an effective method to modulate the electric properties of nanostructures. PMID:26262870

  2. Preparation of embryos for Electron Microscopy of the Drosophila embryonic heart tube

    Soplop, Nadine H.; Patel, Rajesh; Kramer, Sunita G.

    2009-01-01

    The morphogenesis of the Drosophila embryonic heart tube has emerged as a valuable model system for studying cell migration, cell-cell adhesion and cell shape changes during embryonic development. One of the challenges faced in studying this structure is that the lumen of the heart tube, as well as the membrane features that are crucial to heart tube formation, are difficult to visualize in whole mount embryos, due to the small size of the heart tube and intra-lumenal space relative to the em...

  3. Ab initio study of long-range electron transfer between biphenyl anion radical and naphthalene

    李象远; 肖顺清; 何福城

    1999-01-01

    After the separation of the donor, the aeceptor, and the σ-type bridge from the π-σ-π system, the geometries of biphenyl, biphenyl anion radical, naphthalene, and naphthalene anion radical are optimized, and then the reorganization energy for the intermolecular electron transfer (ET) at the levels of HF/4-31G and HF/DZP is calculated. The ET matrix elements of the self-exchange reactions of the π-σ-π systems have been calculated by means of both the direct calculation based on the variational principle, and the transition energy between the molecular orbitals at the linear coordinate R=0.5. For the cross reactions, the ET matrix element and the geometry of the transition state are determined by searching the minimum energy splitting △min along the reaction coordinate. In the evaluation of the solvent reorganization energy of the ET in solution, the Marcus’ two-sphere model has been invoked. A few of ET rate constants for the intramolecular ET reactions for the π-σ-π systems, which contain

  4. An ab initio investigation of the low-lying electronic states of BeH

    Dong Yan-Ran; Zhang Shu-Dong; Hou Sheng-Wei; Cheng Qi-Yuan

    2012-01-01

    Potential energy curves (PECs) for the ground state (X2Σ+) and the four excited electronic states (A2Π,B2Π,C2Σ+,41Π) of a BeH molecule are calculated using the multi-configuration reference single and double excited configuration interaction (MRCI) approach in combination with the aug-cc-pVTZ basis sets.The calculation covers the internuclear distance ranging from 0.07 nm to 0.70 nm,and the equilibrium bond length Re and the vertical excited energy Te are determined directly.It is evident that the X2Σ+,A2Π,B2Π,C2Σ+ states are bound and 4Π is a repulsive excited state.With the potentials,all of the vibrational levels and inertial rotation constants are predicted when the rotational quantum number J is set to be equal to zero (J =0) by numerically solving the radial Schr(o)dinger equation of nuclear motion.Then the spectroscopic data are obtained including the rotation coupling constant ωe,the anharmonic constant ωexe,the equilibrium rotation constant Be,and the vibration-rotation coupling constant α e.These values are compared with the theoretical and experimental results currently available,showing that they are in agreement with each other.

  5. Ab-Initio Calculations of the Electronic Properties of Boron Nitride

    Stewart, Anthony; Khamala, Bethuel; Hart, Daniel; Bagayoko, Diola

    2014-03-01

    The potential of Boron Nitride (BN) in nanotechnology is tremendous. BN in its bulk form has a wide band gap with excellent thermal and chemical stability. BN structures can be tailored using various techniques in order to obtain desired materials properties. The State-of-the-art Proton Exchange Membrane Fuel Cell (PEMFCs) technology exploits graphitized carbon as a support for platinum-type catalysts. However, some forms of carbon are susceptible to long-term durability issues such as corrosion which is a detriment to fuel cell performance and viability. Novel non-carbon supports such as BN may provide a pathway for addressing the durability and performance issues associated with carbon support materials. We present preliminary theoretical studies, using an linear combination of atomic orbital (LCAO) quantum chemistry package from Ames Laboratory, of the electronic properties of this potentially important material. Our calculated band gap of 6.48 eV for the cubic structure, obtained with an LDA potential and the BZW-EF method, is in agreement with experiment. LASIGMA/ NNSA_MSIP.

  6. Ab initio approach to structural, electronic, and ferroelectric properties of antimony sulphoiodide

    Amoroso, Danila; Picozzi, Silvia

    2016-06-01

    By means of first-principles calculations for the SbSI semiconductor, we show that bare density functional theory fails to reproduce the experimentally observed ferroelectric phase, whereas a more advanced approach, based on hybrid functionals, correctly works. When comparing the paraelectric and ferroelectric phases, our results show polar displacements along the c direction of the Sb and S sublattices with respect to the iodine framework, leading to a predicted spontaneous polarization of P ≃20 μ C/cm2 , in good agreement with experiments. In the ferroelectric phase, the semiconducting behavior of SbSI is confirmed by relatively large values for the indirect and direct gaps (≃2.15 eV and 2.3 eV , respectively). An analysis of the electronic structure, in terms of density of states, charge density distribution, and anomalies in the Born effective charges, reveals (i) the clear presence of a Sb(III) lone pair and (ii) a large covalency in the SbSI bonding, based on the hybridization between Sb and S ions, in turn more ionically bonded to iodine anions. Finally, the interplay between ferroelectricity and spin-orbit coupling reveals a coexistence of Dresselhaus and Rashba relativistic effects and a spin texture that can be reversed by switching the polarization, of potential appeal in electrically controlled spintronics.

  7. Assessment of Blasting Performance Using Electronic Vis-à-Vis Shock Tube Detonators in Strong Garnet Biotite Sillimanite Gneiss Formations

    Sharma, Suresh Kumar; Rai, Piyush

    2016-04-01

    This paper presents a comparative investigation of the shock tube and electronic detonating systems practised in bench blasting. The blast trials were conducted on overburden rocks of Garnet Biotite Sillimanite Gneiss formations in one of the largest metalliferous mine of India. The study revealed that the choice of detonating system was crucial in deciding the fragment size and its distribution within the blasted muck-piles. The fragment size and its distribution affected the digging rate of excavators. Also, the shape of the blasted muck-pile was found to be related to the degree of fragmentation. From the present work, it may be inferred that in electronic detonation system, timely release of explosive energy resulted in better overall blasting performance. Hence, the precision in delay time must be considered in designing blast rounds in such overburden rock formations. State-of-art image analysis, GPS based muck-pile profile plotting techniques were rigorously used in the investigation. The study revealed that a mean fragment size (K50) value for shock tube detonated blasts (0.55-0.59 m) was higher than that of electronically detonated blasts (0.43-0.45 m). The digging rate of designated shovels (34 m3) with electronically detonated blasts was consistently more than 5000 t/h, which was almost 13 % higher in comparison to shock tube detonated blasts. Furthermore, favourable muck-pile shapes were witnessed in electronically detonated blasts from the observations made on the dozer performance.

  8. Ab initio study of the dielectric response of crystalline ropes of metallic single-walled carbon nanotubes: Tube-diameter and helicity effects

    Marinopoulos, A. G.; Reining, Lucia; Rubio Secades, Ángel

    2008-01-01

    The dielectric-response functions of crystalline ropes of metallic single-walled carbon nanotubes were determined from time-dependent density-functional theory in the random-phase approximation. Interband transitions and plasmonic excitations were studied as a function of momentum transfer. The impact of the tube diameter was shown for the (n,n) armchair-type series (n ranging from 3 to 8) covering a diameter range from 4 to 11 Å. Helicity effects were examined for the thinnest tubes, the arm...

  9. Ultrasound testing of the penetration of automatic welds of tubes on plates with using electron beams

    This control technique was developed within the scope of a D.G.R.S.T. study on electron beam welding of tubes to exchanger plates with a portable gun. The device developed is easy to use and enables the control to be carried out according to various techniques with good accuracy: used for acceptance tests merely for testing that a penetration to specification is reached and by working by 'hit and miss', it permits high work rates; used as a quality control system, it enables recordings to be made which accurately record the shape of the weld bead root, the penetration depth (and any possible weld compactness faults). The work rate is then reduced. Of course, the combined use of both techniques is possible, even advisable in some cases. For example, it is possible to imagine a total control by the first technique and an additional exploration by the second one. The exploration can then be to a percentage fixed by agreement or better, form a supplementary examination orientated according to the results obtained during the short examination

  10. Ab initio studies of structural, electronic, magnetic and mechanical properties of alkali earth metal silicides

    Alkali earth metal silicides MSi (M = Mg, Ca, Sr, Ba) are multi-phase compound and exist simultaneously in CrB, CsCl, NaCl or rock salt (RS) and zinc blende (zb) structures. In the CrB and CsCl phases, their behavior is metallic in the non-magnetic (NM) as well as the ferromagnetic (FM) structure. The total spin magnetic moment of these compounds in the zb phase is more than that in the corresponding RS phase; therefore, detailed studies for the zb phase are presented in this paper. This study includes structural, electronic and mechanical properties by using the full potential linear augmented plain wave scheme with local orbitals. Ferromagnetic CaSi, SrSi and BaSi show true half-metallic character. For a better understanding of the half-metallicity in the above-mentioned sp-type compounds, their band structures have been calculated and densities of state plots have been produced. The FM structures are more stable and harder than the corresponding NM structures. The magnetic moment corresponding to equilibrium lattice constants is calculated as 2 µB for FM CaSi, SrSi and BaSi, which are in accordance with the earlier work on the sp-type compounds CaC, SrC and BaC. The FM character changes to the paramagnetic character as the lattice parameter decreases. The general trend is that the values of the elastic constants C11, C12 and C44 increase with increasing hydrostatic pressure

  11. Ab Initio Study of the Electron Transfer in an Ionized Stacked Complex of Guanines

    Cauët, Emilie; Liévin, Jacques

    2009-08-01

    The charge transfer process in an ionized stacking of two consecutive guanines (G5'G3')+ has been studied by means of state-averaged CASSCF/MRCI and RASSCF/RASPT2 calculations. The ground and two first excited states of the radical cation have been characterized, and the topology of the corresponding potential energy surfaces (PESs) has been studied as a function of all intermolecular geometrical parameters. The results demonstrate that the charge transfer process in (G5'G3')+ is governed by the avoiding crossing between the ground and first excited states of the complex. Relative translation motions of both guanines in their molecular planes are shown to lead to the charge migration between G5' and G3'. Five stationary points (three minima and two saddle points) have been characterized along the reaction path describing the passage of the positive charge from G5' to G3'. The global minimum on the PES is found to correspond to the charge configuration G5'+G3'. The existence of an intermediate minimum along the reaction path has been established, characterizing a structure where the positive charge is equally distributed between the two guanines. The calculated energy profile allowed us to determine the height of the potential energy barrier (7.33 kcal/mol) and to evaluate the electronic coupling at a geometry close to the avoiding crossing (3.6 kcal/mol). Test calculations showed that the topology of the ground state PES of the complex GG+ is qualitatively conserved upon optimization of the intramolecular geometrical parameters of the stationary points.

  12. Electronic Transport Properties of a Naphthopyran-Based Optical Molecular Switch:an ab initio Study

    XIA Cai-Juan; LIU De-Sheng; ZHANG Ying-Tang

    2011-01-01

    The electronic transport properties of a. Naphthopyran-based molecular optical switch are investigated by using the nonequilibrium Green's Function formalism combined with first-principles density functional theory. The molecule that comprises the switch can convert between its open and closed forms upon photoexcitation. Theoretical results show that the current through the open form is significantly larger than that through the closed form, which is different from other optical switches based on ring-opening reactions of the molecular bridge. The maximum on-off ratio (about 90) can be obtained at 1.4 V. The physical origin of the switching behavior is interpreted based on the spatial distributions of molecular orbitals and the HOMO-LUMO gap. Our result shows that the naphthopyran-based molecule is a good candidate for optical molecular switches and will be useful in the near future.%@@ ronic transport properties of a naphthopyran-based molecular optical switch are investigated by using the nonequilibrium Green's function formalism combined with first-principles density functional theory.The molecule that comprises the switch can convert between its open and closed forms upon photoexcitation.Theoretical results show that the current through the open form is significantly larger than that through the closed form,which is different from other optical switches based on ring-opening reactions of the molecular bridge.The maximum on-off ratio(about 90)can be obtained at 1.4 V.The physical origin of the switching behavior is interpreted based on the spatial distributions of molecular orbitals and the HOMO-LUMO gap.Our result shows that the naphthopyran-based molecule is a good candidate for optical molecular switches and will be useful in the near future.

  13. Multi-scale modelling of radiation damage in Fe-Cr based on ab initio electronic structure calculations

    The efficiency of fast neutron reactors, such as for fusion, breeding and transmutation, depend strongly on the neutron radiation resistance of the materials used in the reactors. The binary Fe-Cr alloy, which has many attractive properties in this regard, is the base for the best steels of today which are, however, still not up to the required standards. Therefore, substantial effort has been devoted to finding new materials that can cope with the demands better. Experimental studies must be complemented with extensive theoretical modelling in order to understand the effects that different alloying elements has on the resistance properties of materials. To this end, the first steps of multi-scale modelling has been taken, starting out with ab initio calculations of the electronic structure of the complete concentration range range of the disordered binary Fe-C alloy. The mixing enthalpy of Fe-Cr has been quantitatively predicted and has, together with data from literature, been used in order to fit two sets of interatomic potentials for the purpose of simulating defect evolution with molecular dynamics and kinetic Monte-Carlo codes. These dedicated Fe-Cr alloy potentials are new and represent important additions to the pure element potentials that can be found in literature

  14. 42214 layered Fe-based superconductors: An ab initio study of their structural, magnetic, and electronic properties

    Bucci, F.; Sanna, A.; Continenza, A.; Katrych, S.; Karpinski, J.; Gross, E. K. U.; Profeta, G.

    2016-01-01

    As a follow-up to the discovery of a new family of Fe-based superconductors, namely, the RE4Fe2As2Te1 -xO4 (42214) (RE = Pr, Sm, and Gd), we present a detailed ab initio study of these compounds highlighting the role of rare-earth (RE) atoms, external pressure, and Te content on their physical properties. Modifications of the structural, magnetic, and electronic properties of the pure (e.g., x =0.0 ) 42214 compounds and their possible correlations with the observed superconducting properties are calculated and discussed. The careful analysis of the results obtained shows that (i) changing the RE atoms allows one to tune the internal pressure acting on the As height with respect to the Fe planes; (ii) similarly to other Fe pnictides, the 42214 pure compounds show an antiferromagnetic-stripe magnetic ground state phase joined by an orthorhombic distortion (not experimentally found yet); (iii) smaller RE atoms increase the magnetic instability of the compounds possibly favoring the onset of the superconducting state; (iv) external pressure induces the vanishing of the magnetic order with a transition to the tetragonal phase and can be a possible experimental route towards higher superconducting critical temperature (Tc) ; and (v) Te vacancies act on the structural parameters, changing the As height and affecting the stability of the magnetic phase.

  15. Nonlocal Pseudopotentials and Long-Range Interactions in Ab Initio Finite-Element Electronic-Structure Calculations

    Pask, J. E.; Sterne, P. A.

    2004-03-01

    The finite-element (FE) method is a general approach for the solution of partial differential equations. Like the planewave (PW) method, the FE method is a systematically improvable expansion approach. Unlike the PW method, however, its basis functions are strictly local in real space, which allows for variable resolution in real space and facilitates massively parallel implementation. We discuss the application of the FE method to ab initio electronic-structure calculations.(J.E. Pask, B.M. Klein, C.Y. Fong, and P.A. Sterne, Phys. Rev. B 59), 12352 (1999). In particular, we discuss the use of nonlocal pseudopotentials in bulk calculations, and the handling of long-range interactions in the construction of the Kohn-Sham effective potential and total energy. We show that the total energy converges variationally, and at the optimal theoretical rate consistent with the cubic completeness of the basis. This work was performed under the auspices of the U.S. Department of Energy by University of California, Lawrence Livermore National Laboratory under Contract W-7405-Eng-48.

  16. Ab initio electronic structure calculations and optical properties of ordered and disordered Ni{sub 3}Al

    Hussain, Altaf, E-mail: altafiub@yahoo.com [Department of Physics, Islamia University of Bahawalpur, Punjab 63100 (Pakistan); Aryal, Sitaram; Rulis, Paul [Department of Physics, University of Missouri-Kansas City, MO 64110 (United States); Choudhry, M. Arshad [Department of Physics, Islamia University of Bahawalpur, Punjab 63100 (Pakistan); Chen, Jun [Institute of Applied Physics and Computational Mathematics, Beijing 10088 (China); Ching, W.Y. [Department of Physics, University of Missouri-Kansas City, MO 64110 (United States)

    2011-04-28

    The electronic structure and optical properties of the Ni{sub 3}Al intermetallic alloy are studied by the first-principles orthogonalized linear combination of atomic orbitals method. Disordered models at different temperatures were constructed using molecular dynamics and the Vienna ab initio simulation package. The average charge transfer from Al to Ni increases steadily with temperature until the liquid phase is reached. The localization index shows the presence of relatively localized states even above the Fermi level in the disordered models. The calculated optical conductivity of the ordered phase is rich in structures and in reasonable agreement with the experimental data. The spectra of the disordered Ni{sub 3}Al models show a single broadened peak at 4.96 eV in the 0 K model which shifts towards 6.62 eV at 1400 K and then down to 5.83 eV in the liquid phase. Other results on the band structure and density of states are also discussed.

  17. Multi-scale modelling of radiation damage in Fe-Cr based on ab initio electronic structure calculations

    Olsson, Paer

    2004-04-01

    The efficiency of fast neutron reactors, such as for fusion, breeding and transmutation, depend strongly on the neutron radiation resistance of the materials used in the reactors. The binary Fe-Cr alloy, which has many attractive properties in this regard, is the base for the best steels of today which are, however, still not up to the required standards. Therefore, substantial effort has been devoted to finding new materials that can cope with the demands better. Experimental studies must be complemented with extensive theoretical modelling in order to understand the effects that different alloying elements has on the resistance properties of materials. To this end, the first steps of multi-scale modelling has been taken, starting out with ab initio calculations of the electronic structure of the complete concentration range range of the disordered binary Fe-C alloy. The mixing enthalpy of Fe-Cr has been quantitatively predicted and has, together with data from literature, been used in order to fit two sets of interatomic potentials for the purpose of simulating defect evolution with molecular dynamics and kinetic Monte-Carlo codes. These dedicated Fe-Cr alloy potentials are new and represent important additions to the pure element potentials that can be found in literature.

  18. Release of transforming growth factor beta 1 and platelet derived growth factor type AB from canine platelet gels obtained by the tube method and activated with calcium salts

    RF Silva

    2013-01-01

    Full Text Available The objectives of this study were: 1 to measure the concentrations of transforming growth factor beta 1 (TGF-β1 and platelet-derived growth factor type AB (PDGF-AB in plasma and platelet gel (PG activated with calcium salts (gluconate or chloride in dogs, and 2 to determine correlations between cell results and growth factors (GF concentrations. Blood samples were collected from fourteen Brazilian Fila dogs. EDTA was used to obtain whole blood and plasma while ACD-A solution was used to prepare platelet concentrates (PC. Calcium salts were added to PC to induce their gelification. Platelet and leukocyte count was performed before PC activation. The concentration of growth factors in PG supernatants and plasma was determined by ELISA. Statistically significant differences (P < 0.01 between platelet and leukocyte count were observed when comparing whole blood and PC. No statistically significant differences were found between the concentrations of TGF-β1 and PDGF-AB in PC and plasma according to the calcium salt used for the activation of PC. The TGF-β1 concentration was highly correlated with the number of platelets concentrated in the PC. This methodology was useful for producing PG with therapeutic potential for canine regenerative medicine.

  19. Structural and electronic properties of AB- and AA-stacking bilayer-graphene intercalated by Li, Na, Ca, B, Al, Si, Ge, Ag, and Au atoms

    Tayran, Ceren; Aydin, Sezgin; Çakmak, Mehmet; Ellialtıoğlu, Şinasi

    2016-04-01

    The structural and electronic properties of X (=Li, Na, Ca, B, Al, Si, Ge, Ag, and Au)-intercalated AB- and AA-stacking bilayer-graphene have been investigated by using ab initio density functional theory. It is shown that Boron (Lithium)-intercalated system is energetically more stable than the others for the AB (AA) stacking bilayer-graphene systems. The structural parameters, electronic band structures, and orbital nature of actual interactions are studied for the relaxed stable geometries. It is seen that the higher the binding energy, the smaller is the distance between the layers, in these systems. The electronic band structures for these systems show that different intercalated atoms can change the properties of bilayer-graphene differently. For qualitative description of the electronic properties, the metallicities of the systems are also calculated and compared with each other. The Mulliken analysis and electron density maps clearly indicate that the interactions inside a single layer (intralayer interactions) are strong and highly covalent, while the interactions between the two layers (interlayer interactions) are much weaker.

  20. A web-deployed interface for performing ab initio molecular dynamics, optimization, and electronic structure in FIREBALL

    Keith, J. Brandon; Fennick, Jacob R.; Junkermeier, Chad E.; Nelson, Daniel R.; Lewis, James P.

    2009-03-01

    FIREBALL is an ab initio technique for fast local orbital simulations of nanotechnological, solid state, and biological systems. We have implemented a convenient interface for new users and software architects in the platform-independent Java language to access FIREBALL's unique and powerful capabilities. The graphical user interface can be run directly from a web server or from within a larger framework such as the Computational Science and Engineering Online (CSE-Online) environment or the Distributed Analysis of Neutron Scattering Experiments (DANSE) framework. We demonstrate its use for high-throughput electronic structure calculations and a multi-100 atom quantum molecular dynamics (MD) simulation. Program summaryProgram title: FireballUI Catalogue identifier: AECF_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AECF_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 279 784 No. of bytes in distributed program, including test data, etc.: 12 836 145 Distribution format: tar.gz Programming language: Java Computer: PC and workstation Operating system: The GUI will run under Windows, Mac and Linux. Executables for Mac and Linux are included in the package. RAM: 512 MB Word size: 32 or 64 bits Classification: 4.14 Nature of problem: The set up and running of many simulations (all of the same type), from the command line, is a slow process. But most research quality codes, including the ab initio tight-binding code FIREBALL, are designed to run from the command line. The desire is to have a method for quickly and efficiently setting up and running a host of simulations. Solution method: We have created a graphical user interface for use with the FIREBALL code. Once the user has created the files containing the atomic coordinates for each system that they are

  1. Transmission electron microscopy/electron energy loss spectroscopy measurements and ab initio calculation of local magnetic moments at nickel grain boundaries

    We have determined local magnetic moments at nickel grain boundaries using a transmission electron microscopy/electron energy loss spectroscopy method assuming that the magnetic moment of Ni atoms is a linear function of the L3/L2 (white-line ratio) in the energy loss spectrum. The average magnetic moment measured in the grain interior was 0.55 μB, which agrees well with the calculated magnetic moment of pure nickel (0.62 μB). The local magnetic moments at the grain boundaries increased up to approximately 1.0 μB as the mis-orientation angle increased, and showed a maximum around 50°. The respective enhancement of local magnetic moments at the Σ5 (0.63 μB) and random (0.90 μB) grain boundaries in pure nickel was approximately 14 and 64% of the grain interior. In contrast, the average local magnetic moment at the (111) Σ3 grain boundary was found to be 0.55 μB and almost the same as that of the grain interior. These results are in good agreement with available ab initio calculations. (paper)

  2. Ab initio, mean field theory and series expansions calculations study of electronic and magnetic properties of antiferromagnetic MnSe alloys

    Masrour, R., E-mail: rachidmasrour@hotmail.com [Laboratory of Materials, Processes, Environment and Quality, Cady Ayyed University, National School of Applied Sciences, BP. 63, 46000 Safi (Morocco); LMPHE (URAC 12), Faculty of Science, Mohammed V-Agdal University, Rabat (Morocco); Hlil, E.K. [Institut Néel, CNRS et Université Joseph Fourier, BP 166, F-38042 Grenoble Cedex 9 (France); Hamedoun, M. [Institute of Nanomaterials and Nanotechnologies, MAScIR, Rabat (Morocco); Benyoussef, A. [LMPHE (URAC 12), Faculty of Science, Mohammed V-Agdal University, Rabat (Morocco); Institute of Nanomaterials and Nanotechnologies, MAScIR, Rabat (Morocco); Hassan II Academy of Science and Technology, Rabat (Morocco); Mounkachi, O.; El Moussaoui, H. [Institute of Nanomaterials and Nanotechnologies, MAScIR, Rabat (Morocco)

    2014-06-01

    Self-consistent ab initio calculations, based on DFT (Density Functional Theory) approach and using FLAPW (Full potential Linear Augmented Plane Wave) method, are performed to investigate both electronic and magnetic properties of the MnSe lattice. Polarized spin and spin–orbit coupling are included in calculations within the framework of the antiferromagnetic state between two adjacent Mn lattices. Magnetic moments considered to lie along (001) axes are computed. Obtained data from ab initio calculations are used as input for the high temperature series expansions (HTSEs) calculations to compute other magnetic parameters. The zero-field high temperature static susceptibility series of the spin −4.28 nearest-neighbor Ising model on face centered cubic (fcc) and lattices is thoroughly analyzed by means of a power series coherent anomaly method (CAM). The exchange interaction between the magnetic atoms and the Néel temperature are deduced using the mean filed and HTSEs theories. - Highlights: • Ab initio calculations are used to investigate both electronic and magnetic properties of the MnSe alloys. • Obtained data from ab initio calculations are used as input for the HTSEs. • The Néel temperature is obtained for MnSe alloys.

  3. The electronic states of 1,2,3-triazole studied by vacuum ultraviolet photoabsorption and ultraviolet photoelectron spectroscopy, and a comparison with ab initio configuration interaction methods

    Palmer, Michael H.; Hoffmann, Søren Vrønning; Jones, Nykola C.;

    2011-01-01

    The Rydberg states in the vacuum ultraviolet photoabsorption spectrum of 1,2,3-triazole have been measured and analyzed with the aid of comparison to the UV valence photoelectron ionizations and the results of ab initio configuration interaction (CI) calculations. Calculated electronic ionization......-cluster (singles, doubles, and triples) and complete active space self-consistent field procedures agree well with experimental values. Variations in bond lengths with the electronic state are discussed. The lowest energy UV band (∼5.5–6.5 eV) is assigned to three electronically excited states and demonstrates...

  4. 近共振电子态和转动能量传递AB(1∑,J)+C(slj)→AB(1∑,J')+C(slj')%Near resonant electronic and rotational energy transfer on AB(1∑,J)+C(slj)→AB(1∑,J')+C(slj')

    初玉玲; 李健; 宋朋; 李永庆; 王伟丽; 马凤才

    2007-01-01

    1995年沙等在静态池实验中观测到了碰撞诱导转动传能中的量子干涉效应,并且测量到了决定跃迁截面幅值的积分干涉角(J.Chem.Phys.,1995,102,2772).同时,孙等在理论上计算了CO A1Ⅱ(v=0)~e3∑-(v=1)与He,Ne以及其它碰撞伴的碰撞体系的积分干涉角,建立了相应的理论模型.然而,以前的研究都局限在碰撞伴通常被认为是没有结构的粒子,但是在碰撞过程中相互碰撞的两个粒都有内部角动量,自旋-轨道相互作用又对反应速率起着非常重要的影响,同时也能够影响反应势垒的高度,因此这种近似忽略了碰撞伴原子对整个碰撞体系得影响.基于这种考虑,在这篇文章中我们从理论上研究AB (1∑,J)+C(slj)→AB(1∑,J')+C(slj')的碰撞诱导的电子态和转动态的能量传递,应用一级含时波恩近似、各向异性L-J相互作用势和直线轨迹近似,建立了理论模型.并讨论和比较了在近共振电子态和非共振电子态两种情况下的振动传能的跃迁几率.%Collisonal quantum interference(CQI)on rotational energy transfer was observed by Sha et al(J.Chem.Phys.,1995,102,2772)in static cell,and the integral interference angle which determines the magnitudes of the transition cross sections was measured.And the theoretical calculations of the CO A1Ⅱ(v=0)~e3∑-(v=1)system in collision with He,Ne and other partners were also done by Sun et al.,the theoretical model was presented.But,as studied previously,the partner is usually considered as structureless.In this paper,to study theoretieally the collision-induced electronic and rotational energy transfer of AB(1∑,J)+C(slj)→AB(1∑,J')+C(slj'),where each of the two colliding particles possesses internal angular momentum,because the spin-orbit effects of atom are known to have important effects on reaction rates,and they can influence the height of the barrier to reaction,a theoretically model is presented,based on the time dependent

  5. Electronic structure and metallization of cubic GdH3 under pressure: Ab initio many-body GW calculations

    Kong, Bo; Zhang, Yachao

    2016-07-01

    The electronic structures of the cubic GdH3 are extensively investigated using the ab initio many-body GW calculations treating the Gd 4f electrons either in the core (4f-core) or in the valence states (4f-val). Different degrees of quasiparticle (QP) self-consistent calculations with the different starting points are used to correct the failures of the GGA/GGA + U/HSE03 calculations. In the 4f-core case, GGA + G0W0 calculations give a fundamental band gap of 1.72 eV, while GGA+ GW0 or GGA + GW calculations present a larger band gap. In the 4f-val case, the nonlocal exchange-correlation (xc) functional HSE03 can account much better for the strong localization of the 4f states than the semilocal or Hubbard U corrected xc functional in the Kohn-Sham equation. We show that the fundamental gap of the antiferromagnetic (AFM) or ferromagnetic (FM) GdH3 can be opened up by solving the QP equation with improved starting point of eigenvalues and wave functions given by HSE03. The HSE03 + G0W0 calculations present a fundamental band gap of 2.73 eV in the AFM configuration, and the results of the corresponding GW0 and GW calculations are 2.89 and 3.03 eV, respectively. In general, for the cubic structure, the fundamental gap from G0W0 calculations in the 4f-core case is the closest to the real result. By G0W0 calculations in the 4f-core case, we find that H or Gd defects can strongly affect the band structure, especially the H defects. We explain the mechanism in terms of the possible electron correlation on the hydrogen site. Under compression, the insulator-to-metal transition in the cubic GdH3 occurs around 40 GPa, which might be a satisfied prediction.

  6. Studies of prepulses and late pulses in the 8'' electron tubes series of photomultipliers

    Lubsandorzhiev, B.K. E-mail: lubsand@pcbail10.inr.ruhep.ru; Pokhil, P.G.; Vasiljev, R.V.; Wright, A.G

    2000-03-11

    In this article we describe the main results of the study of prepulses and late pulses in the 8'' Electron Tubes series of photomultipliers. Photomultipliers with large hemispherical photocathodes are used widely in many large-scale underground and underwater experiments where precision timing plays a crucial role. The measurements carried out with the aim of demonstrating importance of PMT timing in the context of prepulses and late pulses.

  7. Exploring the impact of semicore level electronic relaxation on polaron dynamics: An adiabatic ab initio study of FePO4

    Wang, Zi; Bevan, Kirk H.

    2016-01-01

    In the present work, we study the effects of the electronic relaxation of semicore levels on polaron activation energies and dynamics. Within the framework of adiabatic ab initio theory, we utilize both static transition state theory and molecular dynamics methods for an in-depth study of polaronic hopping in delithiated LiFePO4 (FePO4). Our results show that electronic relaxation of semicore states is significant in FePO4, resulting in a lower activation barrier and kinetics that is one to two orders faster compared to the result of calculations that do not incorporate semicore states. In general, the results suggest that the relaxation of states far below the Fermi energy could dramatically impact the ab initio polaronic barrier estimates for many transition metal oxides and phosphates.

  8. Ab initio calculations of mechanical, thermodynamic and electronic structure properties of mullite, iota-alumina and boron carbide

    Aryal, Sita Ram

    The alumino-silicate solid solution series (Al 4+2xSi2-2 xO10-x) is an important class of ceramics. Except for the end member (x=0), Al2 SiO5 the crystal structures of the other phases, called mullite, have partially occupied sites. Stoichiometric supercell models for the four mullite phases 3Al2O 3 · 2SiO2 · 2Al 2O3 · SiO2, 4 Al2O3· SiO 2, 9Al2O3 · SiO2, and iota-Al2 O3 (iota-alumina) are constructed starting from experimentally reported crystal structures. A large number of models were built for each phase and relaxed using the Vienna ab initio simulation package (VASP) program. The model with the lowest total energy for a given x was chosen as the representative structure for that phase. Electronic structure and mechanical properties of mullite phases were studied via first-principles calculations. Of the various phases of transition alumina, iota-Al 2O3 is the least well known. In addition structural details have not, until now, been available. It is the end member of the aluminosilicate solid solution series with x=1. Based on a high alumina content mullite phase, a structural model for iota- Al2O3 is constructed. The simulated x-ray diffraction (XRD) pattern of this model agrees well with a measured XRD pattern. The iota-Al2 O3 is a highly disordered ultra-low-density phase of alumina with a theoretical density of 2854kg/m3. Using this theoretically constructed model, elastic, thermodynamic, electronic, and spectroscopic properties of iota-Al2 O3 have been calculated and compared it with those of alpha- Al2O3 and gamma- Al2O3. Boron carbide (B4C) undergoes an amorphization under high velocity impacts. The mechanism of amorphization is not clear. Ab initio methods are used to carry out large-scale uniaxial compression simulations on two polytypes of stoichiometric boron carbide (B4C), B 11C-CBC, and B12- CCC where B11C or B12 is the 12-atom icosahedron and CBC or CCC is the three-atom chain. The simulations were performed on large supercells of 180 atoms

  9. Unified theory of quantized electrons, phonons, and photons out of equilibrium: A simplified ab initio approach based on the generalized Baym-Kadanoff ansatz

    de Melo, Pedro Miguel M. C.; Marini, Andrea

    2016-04-01

    We present a full ab initio description of the coupled out-of-equilibrium dynamics of photons, phonons, and electrons. In the present approach, the quantized nature of the electromagnetic field as well as of the nuclear oscillations is fully taken into account. The result is a set of integrodifferential equations, written on the Keldysh contour, for the Green's functions of electrons, phonons, and photons where the different kinds of interactions are merged together. We then concentrate on the electronic dynamics in order to reduce the problem to a computationally feasible approach. By using the generalized Baym-Kadanoff ansatz and the completed collision approximation, we introduce a series of efficient but controllable approximations. In this way, we reduce all equations to a set of decoupled equations for the density matrix that describe all kinds of static and dynamical correlations. The final result is a coherent, general, and inclusive scheme to calculate several physical quantities: carrier dynamics, transient photoabsorption, and light emission, all of which include, at the same time, electron-electron, electron-phonon, and electron-photon interactions. We further discuss how all these observables can be easily calculated within the present scheme using a fully atomistic ab initio approach.

  10. Ab-initio computations of electronic and transport properties of wurtzite aluminum nitride (w-AlN)

    We report findings from several ab-initio, self-consistent calculations of electronic and transport properties of wurtzite aluminum nitride (w-AlN). Our calculations utilized a local density approximation (LDA) potential and the linear combination of Gaussian orbitals (LCGO). Unlike some other density functional theory (DFT) calculations, we employed the Bagayoko, Zhao, and Williams' method, enhanced by Ekuma and Franklin (BZW-EF). The BZW-EF method verifiably leads to the minima of the occupied energies; these minima, the low laying unoccupied energies, and related wave functions provide the most variationally and physically valid density functional theory (DFT) description of the ground states of materials under study. With multiple oxidation states of Al (Al3+ to Al) and the availability of N3− to N, the BZW-EF method required several sets of self-consistent calculations with different ionic species as input. The binding energy for (Al3+& N3−) as input was 1.5 eV larger in magnitude than those for other input choices; the results discussed here are those from the calculation that led to the absolute minima of the occupied energies with this input. Our calculated, direct band gap for w-AlN, at the Γ point, is 6.28 eV, in excellent agreement with the 6.28 eV experimental value at 5K. We discuss the bands, total and partial densities of states, and calculated, effective masses. - Highlights: • LDA BZW-EF calculated band gap of w-AlN agrees well with experiment. • Features (widths & others) of the valence bands of w-AlN agree with experiment. • BZW-EF strictly adheres to the intrinsic requirements of DFT (and of LDA). • This adherence is the reason it outperforms DFT calculations not using it

  11. Ab-initio computations of electronic and transport properties of wurtzite aluminum nitride (w-AlN)

    Nwigboji, Ifeanyi H.; Ejembi, John I.; Malozovsky, Yuriy; Khamala, Bethuel; Franklin, Lashounda; Zhao, Guanglin [Department of Physics, Southern University and A& M College, Baton Rouge, LA 70813 (United States); Ekuma, Chinedu E. [Department of Physics & Astronomy and Center for Computation and Technology, Louisiana State University, Baton Rouge, LA 70803 (United States); Bagayoko, Diola, E-mail: bagayoko@aol.com [Department of Physics, Southern University and A& M College, Baton Rouge, LA 70813 (United States)

    2015-05-01

    We report findings from several ab-initio, self-consistent calculations of electronic and transport properties of wurtzite aluminum nitride (w-AlN). Our calculations utilized a local density approximation (LDA) potential and the linear combination of Gaussian orbitals (LCGO). Unlike some other density functional theory (DFT) calculations, we employed the Bagayoko, Zhao, and Williams' method, enhanced by Ekuma and Franklin (BZW-EF). The BZW-EF method verifiably leads to the minima of the occupied energies; these minima, the low laying unoccupied energies, and related wave functions provide the most variationally and physically valid density functional theory (DFT) description of the ground states of materials under study. With multiple oxidation states of Al (Al{sup 3+} to Al) and the availability of N{sup 3−} to N, the BZW-EF method required several sets of self-consistent calculations with different ionic species as input. The binding energy for (Al{sup 3+}& N{sup 3−)} as input was 1.5 eV larger in magnitude than those for other input choices; the results discussed here are those from the calculation that led to the absolute minima of the occupied energies with this input. Our calculated, direct band gap for w-AlN, at the Γ point, is 6.28 eV, in excellent agreement with the 6.28 eV experimental value at 5K. We discuss the bands, total and partial densities of states, and calculated, effective masses. - Highlights: • LDA BZW-EF calculated band gap of w-AlN agrees well with experiment. • Features (widths & others) of the valence bands of w-AlN agree with experiment. • BZW-EF strictly adheres to the intrinsic requirements of DFT (and of LDA). • This adherence is the reason it outperforms DFT calculations not using it.

  12. Microplicae-like structures of the fallopian tube in postmenopausal women as shown by electron microscopy

    Correr, S; Makabe, S.; Heyn, R.; Relucenti, M.; Naguro, T.; Familiari, G.

    2006-01-01

    Female reproductive aging is associated with several morphological changes of the genital tract with a subsequent decline in fertility; however, ultrastructural changes occurring after menopause have still not been well illustrated. Our aim was to characterize the threedimensional microanatomy of the luminal surface of the human fallopian tube in perimenopause and postmenopause. Twenty bioptic samples of fallopian tubes were obtained after surgery under the inf...

  13. Electronic, optical and transport properties of α-, β- and γ-phases of spinel indium sulphide: An ab initio study

    Spinel indium sulphide exists in three phases. The tetragonal β-phase transforms to the cubic α-phase at 420 °C which further transforms to the trigonal γ-phase at 754 °C. Due to wide energy bandgap, the phases of indium sulphide have possibilities of applications in photo-electrochemical solar cell devices as a replacement of toxic CdS. The electronic, optical and transport properties of the three phases have therefore been investigated using full potential linear augmented plane wave (FP-LAPW) + local orbitals (lo) scheme, in the framework of density functional theory (DFT) with generalized gradient approximation (GGA) for the purpose of exchange-correlation energy functional. We present the structure, energy bands and density of states (DOS) for α-, β- and γ-phases. The partial density of states (PDOS) of β-In2S3 is in good agreement with experiment and earlier ab initio calculations. To obtain the fundamental characteristics of these phases we have analysed their linear optical properties such as the dynamic dielectric function in the energy range of 0–15 eV. From the dynamic dielectric function it is seen that there is no directional anisotropy for α-phase since the longitudinal and transverse components are almost identical, however the β and γ-phases show birefringence. The optical absorption profiles clearly indicate that β-phase has possibility of greater multiple direct and indirect interband transitions in the visible regions compared to the other phases. To study the existence of interesting thermoelectric properties, transport properties like electrical and thermal conductivities, Seebeck and Hall coefficients etc. are also calculated. Good agreements are found with the available experimental results. -- Highlights: ► The electronic properties of phases of In2S3 have been investigated. ► The phases exhibit luminescence properties due to vacancies in crystal structure. ► The phases of In2S3 have low thermal conductivity and high

  14. Extensive ab initio study of the electronic states of S2 molecule including spin-orbit coupling

    Xing, Wei; Shi, Deheng; Sun, Jinfeng; Liu, Hui; Zhu, Zunlue

    2013-03-01

    The potential energy curves (PECs) of 15 Λ-S states and 24 Ω states generated from the 13 Λ-S bound states of the S2 molecule are investigated in detail using an ab initio quantum chemical method. The PECs are calculated for internuclear separations from 0.12 to 1.10 nm by the complete active space self-consistent field method, which is followed by the internally contracted multireference configuration interaction approach with the Davidson modification (MRCI + Q). The spin-orbit (SO) coupling effect is accounted for by the Breit-Pauli Hamiltonian. To discuss the effect on the energy splitting by the core-electron correlations, the all-electron basis set, cc-pCVTZ with and without 2s2p correlations, is used for the SO coupling calculations of the A3 ? and B‧3Πg Λ-S states since their measurements can be found in the literature. By comparison, the cc-pCVTZ basis set with 2s2p correlations is chosen for the SO coupling calculations of 13 Λ-S bound states. To improve the quality of PECs, core-valence correlation and scalar relativistic corrections are included. Scalar relativistic correction calculations are made using the third-order Douglas-Kroll Hamiltonian (DKH3) approximation at the level of a cc-pV5Z basis set. Core-valence correlation corrections are taken into account with a cc-pCVTZ basis set. The spectroscopic parameters of 13 Λ-S bound states and 24 Ω states are calculated. With the PECs obtained by the MRCI + Q/aug-cc-pV6Z + CV + DK + SO calculations, the SO coupling splitting energies are 379.25 cm-1 between the A‧3 and A‧2 Ω state, 83.40 cm-1 between the A1 and A0- Ω state and 210.91 cm-1 between the B‧2 and B‧1 Ω state, which agree well with the corresponding measurements of 383, 77.51 and 209 cm-1, respectively. Moreover, other spectroscopic parameters are also in excellent agreement with the measurements. It demonstrates that the spectroscopic parameters of 24 Ω states reported here for the first time can be expected to be

  15. Electronic, optical and transport properties of {alpha}-, {beta}- and {gamma}-phases of spinel indium sulphide: An ab initio study

    Sharma, Yamini, E-mail: sharma.yamini62@gmail.com [Department of Physics, Feroze Gandhi College, Rae Bareli 229001, U.P. (India); Srivastava, Pankaj [Department of Physics, Feroze Gandhi College, Rae Bareli 229001, U.P. (India)

    2012-08-15

    Spinel indium sulphide exists in three phases. The tetragonal {beta}-phase transforms to the cubic {alpha}-phase at 420 Degree-Sign C which further transforms to the trigonal {gamma}-phase at 754 Degree-Sign C. Due to wide energy bandgap, the phases of indium sulphide have possibilities of applications in photo-electrochemical solar cell devices as a replacement of toxic CdS. The electronic, optical and transport properties of the three phases have therefore been investigated using full potential linear augmented plane wave (FP-LAPW) + local orbitals (lo) scheme, in the framework of density functional theory (DFT) with generalized gradient approximation (GGA) for the purpose of exchange-correlation energy functional. We present the structure, energy bands and density of states (DOS) for {alpha}-, {beta}- and {gamma}-phases. The partial density of states (PDOS) of {beta}-In{sub 2}S{sub 3} is in good agreement with experiment and earlier ab initio calculations. To obtain the fundamental characteristics of these phases we have analysed their linear optical properties such as the dynamic dielectric function in the energy range of 0-15 eV. From the dynamic dielectric function it is seen that there is no directional anisotropy for {alpha}-phase since the longitudinal and transverse components are almost identical, however the {beta} and {gamma}-phases show birefringence. The optical absorption profiles clearly indicate that {beta}-phase has possibility of greater multiple direct and indirect interband transitions in the visible regions compared to the other phases. To study the existence of interesting thermoelectric properties, transport properties like electrical and thermal conductivities, Seebeck and Hall coefficients etc. are also calculated. Good agreements are found with the available experimental results. -- Highlights: Black-Right-Pointing-Pointer The electronic properties of phases of In{sub 2}S{sub 3} have been investigated. Black-Right-Pointing-Pointer The

  16. Small-sized accelerating tube for electron acceleration to 500 keV at pulse duration of 2 ns

    The design and characteristics (current, voltage, current density, electron beam structure, energy spectrum, and dose rate) of a soldered small-size two-electrode 600 kV accelerating tube are considered. A six-stage Arkadiev-Marx generator is the pulse high-voltage supply of nanosecond duration. When using a cathode (diameter of 8 mm) made of tantalum foil 0.02 mm thick and with interelectrode gap of 10 mm, the amplitude of the electron beam current beyond the beryllium anode equals to 1040 A under maximum voltage of 490 kV, current pulse duration of 2 ns, number of electrons is 1013. The increased electron density on the anode in a spot of 4 mm in diameter is observed; the current density in the spot reaches 1 kA/cm2. The electron energy in the beam beyond the anode is as much as 0.6-0.8 J per pulse, and the dose rate near the outer surface of the outlet window is 1014-1015 rad/s. The use of an intensifying oil spark gap is shown to increase radiation hardness. The accelerating tube provides more than 105 shots in a single-switching mode

  17. New method to remove the electronic noise for absolutely calibrating low gain photomultiplier tubes with a higher precision

    A new method to remove the electronic noise in order to absolutely calibrate low gain photomultiplier tubes with a higher precision is proposed and validated with experiments using a digitizer-based data acquisition system. This method utilizes the fall time difference between the electronic noise (about 0.5 ns) and the real PMT signal (about 2.4 ns for Hamamatsu H10570 PMT assembly). Using this technique along with a convolution algorithm, the electronic noise and the real signals are separated very well, even including the very small signals heavily influenced by the electronic noise. One application that this method allows is for us to explore the energy relationship for gamma sensing in Cherenkov radiators while maintaining the fastest possible timing performance and high dynamic range

  18. State-Dependent Electron Delocalization Dynamics at the Solute-Solvent Interface: Soft X-ray Absorption Spectroscopy and Ab Initio Calculations

    Bokarev, Sergey I; Suljoti, Edlira; Kühn, Oliver; Aziz, Emad F

    2013-01-01

    Non-radiative decay channels in the L-edge fluorescence spectra from transition metal-aqueous solutions give rise to spectral dips in X-ray transmission spectra. Their origin is unraveled here using partial and inverse partial fluorescence yields on the micro-jet combined with multi-reference ab initio electronic structure calculations. Comparing Fe2+, Fe3+, and Co2+ systems we demonstrate unequivocally that spectral dips are due to a state-dependent electron delocalization within the manifold of d-orbitals.

  19. Development of a dedicated front-end electronics for straw tube trackers in the bar PANDA experiment

    Przyborowski, D.; Fiutowski, T.; Idzik, M.; Kajetanowicz, M.; Korcyl, G.; Salabura, P.; Smyrski, J.; Strzempek, P.; Swientek, K.; Terlecki, P.; Tokarz, J.

    2016-08-01

    The design and tests of front-end electronics for straw tube trackers in the bar PANDA experiment at FAIR are presented. The challenges for the front-end electronics, comprising operation at high counting rate up to 1 MHz per straw tube, are discussed and the proposed architecture comprising a switched gain charge sensitive preamplifier (CSP), a pole-zero cancellation circuit (PZC), a second order variable peaking time shaper, a trimming ion tail cancellation circuit, and a baseline holder (BLH), is described. The front-end provides an analogue output and a discriminator with LVDS differential driver for the Time-of-Arrival (ToA) and Time-over-Threshold (ToT) measurements. A prototype readout ASIC featuring four channels was fabricated in 0.35 μm CMOS technology consuming 15.5 mW (analog part) and 12 mW (LVDS) per channel. The results of measurements of peaking time (25–67 ns), gain, noise (ENC 800–2500 el. for various gains), time walk and jitter are presented as well as the first results obtained with prototype straw tubes connected.

  20. Contribution of the channel electron multiplier to the race of vacuum tubes towards picosecond resolution time

    The ability to tightly pack millions of microscopic secondary emitting channels into a two-dimensional, very thin, array known as a microchannel plate (MCP) provides excellent electrical charge or current amplification associated with an extremely short response time as well as very good spatial resolution. The ultimate performances in spatial and temporal resolutions achieved by MCP-based vacuum devices are discussed and illustrated by the description of a large range of experimental prototypes (photomultipliers, oscilloscope tubes, streak camera tubes, etc.) designed and produced at LEP, then tested in cooperation with Nuclear Research and Plasma Physics Centers in Europe and USA

  1. Contribution of the channel electron multiplier to the race of vacuum tubes towards picosecond resolution time

    Pietri, G.

    1977-02-01

    The ability to tightly pack millions of microscopic secondary emitting channels into a two-dimensional, very thin, array known as a microchannel plate (MCP) provides excellent electrical charge or current amplification associated with an extremely short response time as well as very good spatial resolution. The ultimate performances in spatial and temporal resolutions achieved by MCP-based vacuum devices are discussed and illustrated by the description of a large range of experimental prototypes (photomultipliers, oscilloscope tubes, streak camera tubes, etc.) designed and produced at LEP, then tested in cooperation with Nuclear Research and Plasma Physics Centers in Europe and USA.

  2. A theoretical-spectroscopy, ab-initio-based study of the electronic ground state of 121SbH3

    Yurchenko, Sergei N.; Carvajal Zaera, Miguel; Yachmenev, Andrey; Thiel, Walter; Jensen, Per

    2010-01-01

    For the stibine isotopologue (SbH3)-Sb-121, we report improved theoretical calculations of the vibrational energies below 8000 cm- and simulations of the rovibrational spectrum in the 0-8000 cm(-1) region. The calculations are based on a refined ab initio potential energy surface and on a new dipole moment surface obtained at the coupled cluster CCSD(T) level. The theoretical results are compared with the available experimental data in order to validate the ab initio surfaces and the TROVE co...

  3. Fast electron effect on the spatial temporal distribution of radiation glow of helium nano second discharge through longitudinal tubes

    Spatial temporal characteristics of the radiation glow and ionic waves of potential gradient (IWPG) of a nanosecond discharge have been investigated through a glass discharge tube of 0.4 cm in diameter and 30 cm long, shielded by a aluminium screen of 2 cm diameter. The negative impulse voltages up to 20 kV and wave front pulse rise time of about 10 ns, are applied to the discharge tube. At gas pressure lower than 0.1 torr, an effective weakening of radiation has been observed near the cathode surface in comparison with the other parts of the discharge column. This can be explained by the mutual effect between the accelerated fast electrons in the front of IWPG, and the reflected electromagnetic waves from the cathode surface. (author). 11 refs., 3 figs

  4. Ab-initio study of the electronic and elastic properties of beryllium chalcogenides BeX (X=S, Se and Te)

    Munjal, N; Sharma, G; Vyas, V [Department of Physics, Banasthali University, Banasthali-304022 (India); Sharma, V; Lowther, J E [School of Physics and DST/NRF Centre of Excellence in Strong Materials, University of the Witwatersrand, Johannesburg-2050 (South Africa); Sharma, B K, E-mail: gsphysics@gmail.com [Department of Physics, University of Rajasthan, Jaipur-302004 (India)

    2011-09-15

    Ab-initio methods have been employed to investigate the electronic and elastic properties of beryllium chalcogenides (namely BeS, BeSe and BeTe). The electron momentum density, autocorrelation function and energy band gap have been computed using the linear combination of atomic orbitals method. Using the full potential linearized augmented plane-wave and projector-augmented wave methods, the energy bands and density of states (DOS) along with elastic properties are also calculated. The electronic band structure, total and partial DOS and elastic moduli obtained from the present calculations are found to be in good agreement with available earlier data. The calculated valence band width, equal valence electron density curve and bulk modulus confirm the trend of ionicity BeS>BeSe>BeTe.

  5. Ab initio and DFT analysis of the low-lying electronic states of metal dihalides: quantum chemical calculations on the neutral BrMCl (M = Cu, Ag, Au).

    Atsumi, Michiko; Lindh, Roland; González, Leticia; Gourlaouen, Christophe; Daniel, Chantal

    2013-07-01

    The electronic configuration of the electronic ground and low-lying doublet excited states of neutral metal dihalides BrMCl (M = Cu, Ag, Au) has been investigated on the basis of CASSCF/CASPT2 methods taking into account scalar relativistic effects. A preliminary study of the electronic problem in BrAgCl, based on DFT and CASSCF/CASPT2 approaches and using various basis sets, namely relativistic all-electron basis sets, effective core potentials and ab initio model potentials (AIMP), as well as non-relativistic AIMP is discussed. It is shown that single-determinant methods are not flexible enough to describe the bonding of the neutral species in the electronic ground state regardless of the basis set. The failure to allocate the single electron of BrAgCl correlates with a wrong charge distribution within the complex, which is more accentuated when using pseudopotential basis sets. The inclusion of static and dynamic correlation effects by means of CASSCF/CASPT2 methods using large relativistic all-electron basis sets provides a correct qualitative picture of the electronic structure of the BrMCl series (M = Cu, Ag, Au). The spin unrestricted KS-DFT approach leads to a reasonable description of the degenerate electronic ground state ((2)Σ/(2)Π) bonding in these complexes with negligible spin contamination providing comparative spin densities in the series of molecules under investigation. PMID:23632776

  6. The "0.4 eV" Shape Resonance of Electron Scattering from Mercury in a Franck-Hertz Tube

    Nicoletopoulos, Peter

    2004-01-01

    The alternative version of the Franck-Hertz experiment with mercury, in which a two-grid tube is used as a combination of electron gun, equipotential collision space, and detection cell, was analyzed recently in considerable detail. In particular, it was inferred that, at optimal pressure, the formation of peaks in the anode current at inelastic thresholds is mediated inside the detection cell by the large variation, a maximum at 0.4 eV, in the cross section for elastic scattering. This varia...

  7. Electron dynamics inside a vacuum tube diode through linear differential equations

    Gonzalez, Gabriel; Orozco, Fco. Javier Gonzalez

    2013-01-01

    In this paper we analyze the motion of charged particles in a vacuum tube diode by solving linear differential equations. Our analysis is based on expressing the volume charge density as a function of the current density and coordinates only, while in the usual scheme the volume charge density is expressed as a function of the current density and electrostatic potential. Our approach gives the well known behavior of the classical current density proportional to the three-halves power of the b...

  8. Tube to tubesheet welding by electron beam for heat exchanger application

    The EB-process can successfully be used to weld in tubes into tubesheet also for those materials which are sensitiv to hot cracking. The range of qualified welding parameters has been evaluated based on a lot of metallographic and microanalysis inspections. To obtain reproducable and perfect welds a microcomputer controlled welding cycle is recommended using beam deflection, automatic seam tracking, beam current- and focus control. The results can be adopted to the specific conditions of mobile welding equipment with local vacuum. (orig.)

  9. Ab initio LCAO-MO cluster-type calculation of the self-consistent electronic screening charge density around a single hydrogen impurity in a nickel crystal

    The electronic structure for a Ni atom cluster embedded in bulk Ni by use of a spin-averaged local exchange SCF Ni crystal potential is calculated with an ab initio LCAO-Mo variational method. A single hydrogen impurity is added at the cluster center (fcc octahedral interstitial site) and the electronic structure computed iteratively until the change in electron density from the pure Ni cluster density is self-consistent. The H-Ni6 self-consistent density change is compared to the charge density around a free hydrogen atom and to the initial-response density change in H-Ni14 and H-Ni38 clusters. 14 references

  10. Towards efficient ab initio calculations of electron scattering by polyatomic molecules: III. Modelling correlation-polarization interactions

    Čurík, Roman; Šulc, M.

    2010-01-01

    Roč. 43, č. 17 (2010), s. 175205. ISSN 0953-4075 R&D Projects: GA MŠk(CZ) OC10046; GA MŠk OC09079; GA AV ČR KJB400400803; GA ČR GA202/08/0631 Institutional research plan: CEZ:AV0Z40400503 Keywords : Ab initio calculations * Commonly used * DFT potential Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 1.902, year: 2010

  11. Ab initio Hartree-Fock computation of electronic static structure factor of crystalline insulators: benchmark results on LiF

    Shukla, Alok

    1999-01-01

    In this paper we present a fully ab initio Hartree-Fock approach aimed at calculating the static structure factor of crystalline insulators at arbitrary values of momentum transfer. In particular, we outline the computation of the incoherent scattering function, the component of the structure factor which governs the incoherent x-ray scattering from solids. The presented theory is applied to crystalline LiF to obtain benchmark Hartree-Fock values for its incoherent scattering function. Benchm...

  12. Electronically Excited States of Vitamin B12: Benchmark Calculations Including Time-Dependent Density Functional Theory and Correlated Ab Initio Methods

    Kornobis, Karina; Wong, Bryan M; Lodowski, Piotr; Jaworska, Maria; Andruniów, Tadeusz; Rudd, Kenneth; Kozlowski, Pawel M; 10.1021/jp110914y

    2011-01-01

    Time-dependent density functional theory (TD-DFT) and correlated ab initio methods have been applied to the electronically excited states of vitamin B12 (cyanocobalamin or CNCbl). Different experimental techniques have been used to probe the excited states of CNCbl, revealing many issues that remain poorly understood from an electronic structure point of view. Due to its efficient scaling with size, TD-DFT emerges as one of the most practical tools that can be used to predict the electronic properties of these fairly complex molecules. However, the description of excited states is strongly dependent on the type of functional used in the calculations. In the present contribution, the choice of a proper functional for vitamin B12 was evaluated in terms of its agreement with both experimental results and correlated ab initio calculations. Three different functionals, i.e. B3LYP, BP86, and LC-BLYP, were tested. In addition, the effect of relative contributions of DFT and HF to the exchange-correlation functional ...

  13. Structural, electronic and optical properties of cubic SrTiO{sub 3} and KTaO{sub 3}: Ab initio and GW calculations

    Benrekia, A.R., E-mail: benrekia.ahmed@yahoo.com [Faculty of Science and Technology, University of Medea (Algeria); Benkhettou, N. [Laboratoire des Materiaux Magnetiques, Faculte des Sciences, Universite Djillali Liabes de Sidi Bel Abbes (Algeria); Nassour, A. [Laboratoire de Cristallographie, Resonance Magnetique et Modelisations (CRM2, UMR CNRS 7036) Institut Jean Barriol, Nancy Universite BP 239, Boulevard des Aiguillettes, 54506 Vandoeuvre-les-Nancy (France); Driz, M. [Applied Material Laboratory (AML), Electronics Department, University of Sidi bel Abbes (DZ 22000) (Algeria); Sahnoun, M. [Laboratoire de Physique Quantique de la Matiere et Modelisations Mathematique (LPQ3M), Faculty of Science and Technology,University of Mascara (Algeria); Lebegue, S. [Laboratoire de Cristallographie, Resonance Magnetique et Modelisations (CRM2, UMR CNRS 7036) Institut Jean Barriol, Nancy Universite BP 239, Boulevard des Aiguillettes, 54506 Vandoeuvre-les-Nancy (France)

    2012-07-01

    We present first-principles VASP calculations of the structural, electronic, vibrational, and optical properties of paraelectric SrTiO{sub 3} and KTaO{sub 3}. The ab initio calculations are performed in the framework of density functional theory with different exchange-correlation potentials. Our calculated lattice parameters, elastic constants, and vibrational frequencies are found to be in good agreement with the available experimental values. Then, the bandstructures are calculated with the GW approximation, and the corresponding band gap is used to obtain the optical properties of SrTiO{sub 3} and KTaO{sub 3}.

  14. Ab-initio study of the electronic structure of sup 1 sup 9 F implanted in GaAs and GaN crystals

    Park, J H; Cho, H S; Shin, Y N

    1998-01-01

    We have studied the nuclear quadrupole interaction of a fluorine atom implanted in gallium arsenide and gallium nitride cluster models using the ab-initio Hartree-Fock theory. For the three possible fluorine sites in GaAs and GaN, we have determined the location of the implanted fluorine atom by using a self-consistent calculation, the electric field gradient at the implanted atom, and the electronic structure. Good agreement is found with experimental data wherever they are available. Predictions are made for the implanted fluorine site associated with the total energy and the electric field gradient which are expected to be measurable by a variety of experimental techniques.

  15. Corrosion study of heat exchanger tubes in pressurized water cooled nuclear reactors by conversion electron Moessbauer spectroscopy

    Nuclear energy production tends to return into the focus of interest because of the constantly increasing energy need of the world and the green house effect problems of the strongest competitor oil or gas based power plants. In addition to the construction of new nuclear power plants, lifetime extension of the existing ones is the most cost effective investment in the energy business. However, feasibility and safety issues become very important at this point, and corrosion of the construction materials should be carefully investigated before decision on a potential lifetime extension of a reactor. 57Fe-Conversion Electron Moessbauer Spectroscopy (CEMS) is a sensitive tool to analyze the phase composition of corrosion products on the surface of stainless steel. The upper ∼300 nm can be investigated due to the penetration range of conversion electrons. The corrosion state of heat exchanger tubes from the four reactor units of the Paks Nuclear Power Plant, Hungary, were analyzed by several methods including CEMS. The primary circuit side of the tubes was studied on selected samples cut out from the heat exchangers during regular maintenance. Cr- and Ni-substituted magnetite, sometimes hematite, amorphous Fe-oxides/oxyhydroxides as well as the signal of bulk austenitic steel of the tubes were detected. The level of Cr- and Ni-substitution in the magnetite phase could be estimated from the Moessbauer spectra. Correlation between earlier decontamination cycles and the corrosion state of the heat exchangers was sought. In combination with other methods, a hybrid structure of the surface oxide layer of several microns was established. It is suggested that previous AP-CITROX decontamination cycles can be responsible for this structure which makes the oxide layer mobile. This mobility may be responsible for unwanted corrosion product transport into the reactor vessel by the primary coolant.

  16. Numerical investigations of using carbon foam/PCM/Nano carbon tubes composites in thermal management of electronic equipment

    Highlights: • A numerical model to predict thermal management of electronic modules using different composite materials. • Effect of insertion of RT65 as PCM and MWCNTs as thermal enhancer in the carbon foam micro cells is evaluated. • Delay and decrease of modules temperature increase with the inclusion of PCM and MWCNTs in the module. • Model prediction of previous experimental data was obtained. - Abstract: A numerical investigation of predicting thermal characteristics of electronic equipment using carbon foam matrix saturated with phase change material (PCM) and Nano carbon tubes as thermal management modules is presented. To study the effect of insertion of RT65 and Nano carbon tubes in carbon foam matrices of different porosities, three different modules; namely Pure CF-20, CF20 + RT65, and CF-20 + RT65/Nano carbon modules are numerically tested at different values of carbon foam porosities. Mathematical model is obtained using volume averaging technique based on single-domain energy equation and a control volume based numerical scheme. Interfacial effects influencing heat transfer process at enclosure wall, module surface and different interfacial surfaces within the composite have been addressed. Governing equations have been solved using a CFD code (Thétis, (http://thetis.enscbp.fr)). Mathematical model is validated by comparing its prediction with previous experimental measurements for pure CF-20 foam and CF-20 + RT65 composite modules. The model is used to predict thermal characteristics of CF-20 + RT65/Nano carbon tubes composite as a thermal management modules. Results reveal that insertion of RT65/MWCNTs in CF-20 leads to a 11.5% reduction in the module surface temperature for carbon foam porosities less than 75%. The reduction decrease to 7.8% for a porosity of 88%. Numerical results of transient and steady state temperature histories at different depths within the module are compared with previous experimental data and fair agreement is

  17. Unique mechanization to fault isolate failures of an electron tube Radio Frequency (RF) amplifier and its high voltage power supply

    Miller, D. G.

    1986-03-01

    An electronics circuit for improving the fault isolation of failures between an electron tube radio frequency (RF) amplifier and its high voltage power supply is disclosed. High voltage power supplies control their output voltage by comparing a feedback voltage against a reference. This comparison is used to develop an error voltage which, in turn, drives a pulsewidth modulator that corrects the feedback voltage to the reference. The output of a digital-to-analog converter (DAC) is used as the reference voltage. The DAC is driven by a counter which would count to the correct reference voltage represented by a specific count. The final count is determined by a comparator which compares the counter output to the desired final counter and stops the counter when it is reached.

  18. Multi-pulsed intense electron beam emission from velvet, carbon fibers, carbon nano-tubes and dispenser cathodes

    Xia, Lian-Sheng; Yang, An-Min; Chen, Yi; Zhang, Huang; Liu, Xing-Guang; Li, Jin; Jiang, Xiao-Guo; Zhang, Kai-Zhi; Shi, Jin-Shui; Deng, Jian-Jun; Zhang, Lin-Wen

    2010-11-01

    The experimental results of studies of four kinds of cathode emitting intense electron beams are demonstrated under multi-pulsed mode based on an experimental setup including two multi-pulse high voltage sources. The tested cathodes include velvet, carbon fibers, carbon nano-tubes (CNTs) and dispenser cathodes. The results indicate that all four are able to emit multi-pulsed beams. For velvet, carbon fiber and CNTs, the electron induced cathode plasma emission may be the main process and this means that there are differences in beam parameters from pulse to pulse. For dispenser cathodes tested in the experiment, although there is a little difference from pulse to pulse for some reason, thermal-electric field emission may be the main process.

  19. Multi-pulsed intense electron beam emission from velvet, carbon fibers, carbon nano-tubes and dispenser cathodes

    The experimental results of studies of four kinds of cathode emitting intense electron beams are demonstrated under multi-pulsed mode based on an experimental setup including two multi-pulse high voltage sources. The tested cathodes include velvet, carbon fibers, carbon nano-tubes (CNTs) and dispenser cathodes. The results indicate that all four are able to emit multi-pulsed beams. For velvet, carbon fiber and CNTs, the electron induced cathode plasma emission may be the main process and this means that there are differences in beam parameters from pulse to pulse. For dispenser cathodes tested in the experiment, although there is a little difference from pulse to pulse for some reason, thermal-electric field emission may be the main process. (authors)

  20. Gated photocathode design for the P510 electron tube used in the National Ignition Facility (NIF) optical streak cameras

    Datte, P.; James, G.; Celliers, P.; Kalantar, D.; Vergel de Dios, G.

    2015-08-01

    The optical streak cameras currently used at the National Ignition Facility (NIF) implement the P510 electron tube from Photonis1. The existing high voltage electronics provide DC bias voltages to the cathode, slot, and focusing electrodes. The sweep deflection plates are driven by a ramp voltage. This configuration has been very successful for the majority of measurements required at NIF. New experiments require that the photocathode be gated or blanked to reduce the effects of undesirable scattered light competing with low light level experimental data. The required ~2500V gate voltage is applied between the photocathode and the slot electrode in response to an external trigger to allow the electrons to flow. Otherwise the slot electrode is held approximately 100 Volts more negative than the potential of the photocathode, preventing electron flow. This article reviews the implementation and performance of the gating circuit that applies an electronic gate to the photocathode with a nominal 50ns rise and fall time, and a pulse width between 50ns and 2000ns.

  1. Noise electron tube with hollow cathode in injection and continuos excitation regimes

    The noise characteristics of the opticoelectronic channel of the pulse atomic absorption spectrometer intended for operation with two electrothermal atomizers - spiral and graphite ones - are studied. The studies are carried out in the process of the glow discharge development in the tube with a hollow cathode (HCT) by the current pulse duration of 50 and 500 μm and porosity of 2-20. It is established that with the increase in the pulses duration of the HCT current the root-mean-square value of the opticoelectron channel noise decreases

  2. Ab Initio Many-Electron Calculation of Hyperfast Time-Resolved Coherent Excitation and Decay Of Polyelectronic Atoms

    The theoretical quantitative understanding of time-resolved processes of coherent excitation and decay in polyelectronic atoms, induced by hypershort electromagnetic pulses, is a prerequisite for their possible control. We review key elements of an approach to the ab initio determination of perturbative as well as of nonperturbative solutions of the time-dependent Schroedinger equation describing such processes. The essential element of this approach is the development of formalism and methods that utilize physically relevant state-specific wavefunctions of stationary states of the discrete and the continuous spectrum

  3. Ab initio study of the electronic singlet excited-state properties of tryptophan in the gas phase: The role of alanyl side-chain conformations

    Graphical abstract: Indole is the chromophore of tryptophan. Do the various conformations of the alanyl side-chain influence the properties of the low-lying excited states? We answer this question by means of accurate ab initio calculations on several tryptophan conformer in the gas phase, and show, for instance, that the polarity of the electronic states strongly depends on the alanyl conformation. - Abstract: The complex electronic structure of gas phase tryptophan is investigated by ab initio methods and time-dependent density functional theory (TD-DFT), as a function of the conformations of the alanyl side chain. Energies, oscillator strengths, and dipole moments of the four lowest lying excited states are determined from multi-configurational (CASSCF/MS-CASPT2) calculations using a rather large basis set. While the second excited state always carries the largest oscillator strength for all conformers investigated in the present work, we find that the permanent dipole moment is strongly conformer dependent. TD-DFT results are barely useful for the proper characterization of the excited states.

  4. Electron Emission And Beam Generation Using Ferroelectric Cathodes (electron Beam Generation, Lead Lanthanum Zicronate Titanate, High Power Traveling Wave Tube Amplfier)

    Flechtner, D D

    1999-01-01

    In 1989, researchers at CERN published the discovery of significant electron emission (1– 100 A/cm2) from Lead- Lanthanum-Zirconate-Titanate (PLZT). The publication of these results led to international interest in ferroelectric cathodes studies for use in pulsed power devices. At Cornell University in 1991, experiments with Lead-Zirconate-Titanate (PZT) compositions were begun to study the feasibility of using this ferroelectric material as a cathode in the electron gun section of High Power Traveling Wave Tube Amplifier Experiments. Current-voltage characteristics were documented for diode voltages ranging from 50– 500,000 V with anode cathode gaps of.5– 6 cm. A linear current-voltage relation was found for voltages less than 50 kV. For diode voltages ≥ 200 kV, a typical Child-Langmuir V3/2 dependence was observed...

  5. Fotfavoriten AB

    Søilen, Klaus Solberg; HUBER, Stefan

    2004-01-01

    Fotfavoriten AB, a foot care company located in Sollefttå in Northern Sweden, is an example of how local government fires staff only to reengage them as entrepreneurs delivering similar service. The case is typical for the social sector and may mark a trend. The result is often felt to be positive both by the entrepreneur, who is now more directly in charge of her or his earnings, and the end consumer. The CEO of Fotfavoriten AB, Eva Wörmann, waited a long time before she dared to take the ne...

  6. Ab-initio study of the magnetism, structure and spin dependent electronic states of Ti substituted MO (M = Mg, Ca, Sr)

    Jaiganesh, G.; Jaya, S. Mathi

    2015-06-01

    The magnetism, structure and spin polarized electronic structure of Ti substituted MO (M = Mg, Ca, Sr) are studied using the ab-initio techniques within the framework of the density functional theory. Appropriately constructed supercell along with the full structural optimization of these cells is used for studying the influence of Ti substitution on the magnetism and electronic structure of these compounds. We find from our calculations that the Ti substituted MO compounds energetically favor magnetically ordered state. The Ti concentration is found to be important in deciding the magnetic order and we have observed antiferromagnetic order for the Ti concentration of 0.25. The Ti substituted MO compounds are thus an interesting class of materials that deserve further studies.

  7. Investigating crystalline-polarity-dependent electronic structures of GaN by hard x-ray photoemission and ab-initio calculations

    Ohsawa, Takeo; Ueda, Shigenori; Suzuki, Motohiro; Tateyama, Yoshitaka; Williams, Jesse R.; Ohashi, Naoki

    2015-10-01

    Crystalline-polarity-dependent electronic structures of gallium nitride (GaN) were studied by photoemission spectroscopy (PES) using soft and hard x-rays with different linear polarizations. A peak located near the valence band (VB) maximum was enhanced for a (0001) surface compared with that for a ( 000 1 ¯ ) surface regardless of photon energy. Comparison of the VB density of states obtained by ab-initio calculations with the observed VB-PES spectra indicates that the crystalline-polarity dependence is associated with the Ga 4p and N 2p states. The most plausible origin of the crystalline-polarity-dependent VB feature is based on the photoemission phenomena of electrons in the pz-orbitals due to spontaneous electric polarization along the c-axis of GaN.

  8. Ab initio investigation of the electronic structure and bonding properties of the layered ternary compound Ti sub 3 SiC sub 2 at high pressure

    Wang, J Y

    2003-01-01

    The pressure dependences of the lattice parameters, electronic structure, and bonding properties of the layered ternary compound Ti sub 3 SiC sub 2 were investigated by performing ab initio plane-wave pseudopotential total energy calculations. The material exhibited elastic anisotropy. The lattice constants and axial ratio were studied for different pressures, and the same trend was obtained as is measured in experiment. It was found that although the structure was stable at high pressure, the electronic structure and atomic bonding were definitely affected. The electrical conductivity was predicted to reduce with pressure, which was interpreted by analysing the band dispersion curve and density of states at the Fermi level. The strengths of the atomic bonds in Ti sub 3 SiC sub 2 were considered by analysing the Mulliken population and by examining the bond length contraction for various pressures. A redistribution of charge density that accompanied high pressures was also revealed.

  9. Ab-initio study of the magnetism, structure and spin dependent electronic states of Ti substituted MO (M = Mg, Ca, Sr)

    The magnetism, structure and spin polarized electronic structure of Ti substituted MO (M = Mg, Ca, Sr) are studied using the ab-initio techniques within the framework of the density functional theory. Appropriately constructed supercell along with the full structural optimization of these cells is used for studying the influence of Ti substitution on the magnetism and electronic structure of these compounds. We find from our calculations that the Ti substituted MO compounds energetically favor magnetically ordered state. The Ti concentration is found to be important in deciding the magnetic order and we have observed antiferromagnetic order for the Ti concentration of 0.25. The Ti substituted MO compounds are thus an interesting class of materials that deserve further studies

  10. The "0.4 eV" Shape Resonance of Electron Scattering from Mercury in a Franck-Hertz Tube

    Nicoletopoulos, P

    2004-01-01

    The alternative version of the Franck-Hertz experiment with mercury, in which a two-grid tube is used as a combination of electron gun, equipotential collision space, and detection cell, was analyzed recently in considerable detail. In particular, it was inferred that, at optimal pressure, the formation of peaks in the anode current at inelastic thresholds is mediated inside the detection cell by the large variation, a maximum at 0.4 eV, in the cross section for elastic scattering. This variation is due to a shape resonance in the electron-mercury system and is observable persuasively at the onset of anode current as a sharp peak followed by a clear minimum. In the present paper, the passage of electrons through the second grid to anode region is analyzed in terms of kinetic theory. The discussion is based on a simplified expression for the electron current derivable from an approximate form of the Boltzmann transport equation that maintains the spatial density gradient but omits elastic energy losses. The es...

  11. Conformational Characteristics of Poly(tetrafluoroethylene) (PTFE) Based Upon Ab Initio Electronic Structure Calculations on Model Molecules

    Smith, Grant D.; Jaffe, R. L.; Yoon, D. Y.; Arnold, James O. (Technical Monitor)

    1994-01-01

    Conformational energy contours of perfluoroalkanes, determined from ab initio calculations, confirm the well-known spitting of trans states into two minima at plus or minus 17 degrees but also show that the gauche states split as well, with minima at plus or minus 124 degrees and plus or minus 84 in order to relieve steric crowding. The directions of such split distortions from the perfectly staggered states are strongly coupled for adjacent pairs of bonds in a manner identical to the intradyad pair for poly (isobutylene) chains. These conformational characteristics are fully represented by a six-state rotational isomeric state (RIS) model for PTFE comprised of t(+), t(-), g(sup +)+, g(sup +)-, g(sup -) + and g(sup -)-states, located at the split energy minima. The resultant 6 x 6 statistical weight matrix is described by first-order interaction parameters for the g+(+) (ca. 0.6 kcal/mol) and g+- (ca. 2.0 kcal/mol) states, and second order parameters for the g(sup +)+g(sup +)+ (ca 0.6 kcal/mol) and g(sup +)+g(sup -)+ (ca. 1.0 kcal/mol) states. This six-state RIS model, without adjustment of the geometric or energy parameters as determined from the ab initio calculations, predicts the unperturbed chain dimensions and the fraction of gauche bonds as a function of temperature for PTFE in good agreement with available experimental values.

  12. Electrical transport limited by electron-phonon coupling from Boltzmann transport equation: An ab initio study of Si, Al, and MoS2

    Li, Wu

    2015-08-01

    We demonstrate the ab initio electrical transport calculation limited by electron-phonon coupling by using the full solution of the Boltzmann transport equation (BTE), which applies equally to metals and semiconductors. Numerical issues are emphasized in this work. We show that the simple linear interpolation of the electron-phonon coupling matrix elements from a relatively coarse grid to an extremely fine grid can ease the calculational burden, which makes the calculation feasible in practice. For the Brillouin zone (BZ) integration of the transition probabilities involving one δ function, the Gaussian smearing method with a physical choice of locally adaptive broadening parameters is employed. We validate the calculation in the cases of n -type Si and Al. The calculated conductivity and mobility are in good agreement with experiments. In the metal case we also demonstrate that the Gaussian smearing method with locally adaptive broadening parameters works excellently for the BZ integration with double δ functions involved in the Eliashberg spectral function and its transport variant. The simpler implementation is the advantage of the Gaussian smearing method over the tetrahedron method. The accuracy of the relaxation time approximation and the approximation made by Allen [Phys. Rev. B 17, 3725 (1978), 10.1103/PhysRevB.17.3725] has been examined by comparing with the exact solution of BTE. We also apply our method to n -type monolayer MoS2, for which a mobility of 150 cm2 v-1 s-1 is obtained at room temperature. Moreover, the mean free paths are less than 9 nm, indicating that in the presence of grain boundaries the mobilities should not be effectively affected if the grain boundary size is tens of nanometers or larger. The ab initio approach demonstrated in this paper can be directly applied to other materials without the need for any a priori knowledge about the electron-phonon scattering processes, and can be straightforwardly extended to study cases with

  13. Electron dynamics inside a vacuum tube diode through linear differential equations

    Gonzalez, Gabriel

    2013-01-01

    In this paper we analyze the motion of charged particles in a vacuum tube diode by solving linear differential equations. Our analysis is based on expressing the volume charge density as a function of the current density and coordinates only, while in the usual scheme the volume charge density is expressed as a function of the current density and electrostatic potential. Our approach gives the well known behavior of the classical current density proportional to the three-halves power of the bias potential and inversely proportional to the square of the gap distance between the electrodes, and does not require the solution of the nonlinear differential equation normally associated with the Child-Langmuir formulation.

  14. Electron dynamics inside a vacuum tube diode through linear differential equations

    González, Gabriel; Orozco, Fco. Javier González; Orozco

    2014-04-01

    In this paper we analyze the motion of charged particles in a vacuum tube diode by solving linear differential equations. Our analysis is based on expressing the volume charge density as a function of the current density and coordinates only, i.e. ρ=ρ(J,z), while in the usual scheme the volume charge density is expressed as a function of the current density and electrostatic potential, i.e. ρ=ρ(J,V). We show that, in the case of slow varying charge density, the space-charge-limited current is reduced up to 50%. Our approach gives the well-known behavior of the classical current density proportional to the three-halves power of the bias potential and inversely proportional to the square of the gap distance between electrodes, and does not require the solution of the nonlinear differential equation normally associated with the Child-Langmuir formulation.

  15. Electron beam welding and laser welding of steam generator tubes made of alloy 800

    The electron beam welding conditions are optimized for different thermal cycles and chemical compositions of the fusion zone. The metallurgical and mechanical properties of the joints are described and compared with the properties of laser and TIG welds

  16. Gas-discharge electron tube with beam extraction into mean-pressure gas

    Gitt, V.D.; Noskov, D.A.; Orlikov, L.N.; Ryltsev, P.I.; Tikhomirov, S.I.; Chikin, E.V. (Tomskij Inst. Avtomatizirovannykh Sistem Upravleniya i Radioehlektroniki (USSR))

    Described is an electron gun on the base of high-voltage glow supplied with a gas-dynamical window for electron beam extraction into gas 10/sup 3/-10/sup 5/ Pa. The gun discharge system comprises cold aluminium cathode and sectional anode formed by three copper disks with axial holes. The gun is intended for operation in a continuous mode at accelerating voltage up to 60 kV and 30 mA discharge current as well as for experimental investigations of electron beam scattering at average pressure. Measurements of current density distribution by cross section of extracted beams are conducted and images of gas ionization zones are taken by 20-60 keV electron beam at nitrogen pressure 1.3-2 kPa.

  17. Gas-discharge electron tube with beam extraction into mean-pressure gas

    Described is an electron gun on the base of high-voltage glow supplied with a gas-dynamical window for electron beam extraction into gas 103-105 Pa. The gun discharge system comprises cold aluminium cathode and sectional anode formed by three copper disks with axial holes. The gun is intended for operation in a continuous mode at accelerating voltage up to 60 kV and 30 mA discharge current as well as for experimental investigations of electron beam scattering at average pressure. Measurements of current density distribution by cross section of extracted beams are conducted and images of gas ionization zones are taken by 20-60 keV electron beam at nitrogen pressure 1.3-2 kPa

  18. Incoloy 800 steam generator tubes stubbing by laser and electron beams process

    The electron beam welding conditions are optimized for different thermal cycles and chemical compositions of the fusion zone. The metallurgical and mechanical properties of the joints are described and compared with the properties of laser and TIG welds

  19. Theoretical analysis of cross-talking signals between counter-streaming electron beams in a vacuum tube oscillator

    Shin, Y. M.; Ryskin, N. M.; Won, J. H.; Han, S. T.; Park, G. S.

    2006-03-01

    The basic theory of cross-talking signals between counter-streaming electron beams in a vacuum tube oscillator consisting of two two-cavity klystron amplifiers reversely coupled through input/output slots is theoretically investigated. Application of Kirchhoff's laws to the coupled equivalent RLC circuit model of the device provides four nonlinear coupled equations, which are the first-order time-delayed differential equations. Analytical solutions obtained through linearization of the equations provide oscillation frequencies and thresholds of four fundamental eigenstates, symmetric/antisymmetric 0/π modes. Time-dependent output signals are numerically analyzed with variation of the beam current, and a self-modulation mechanism and transition to chaos scenario are examined. The oscillator shows a much stronger multistability compared to a delayed feedback klystron oscillator owing to the competitions among more diverse eigenmodes. A fully developed chaos region also appears at a relatively lower beam current, ˜3.5Ist, compared to typical vacuum tube oscillators (10-100Ist), where Ist is a start-oscillation current.

  20. Modular Low-Heater-Power Cathode/Electron Gun Assembly for Microwave and Millimeter Wave Traveling Wave Tubes

    Wintucky, Edwin G.

    2000-01-01

    A low-cost, low-mass, electrically efficient, modular cathode/electron gun assembly has been developed by FDE Inc. of Beaverton, Oregon, under a Small Business Innovation Research (SBIR) contract with the NASA Glenn Research Center at Lewis Field. This new assembly offers significant improvements in the design and manufacture of microwave and millimeter wave traveling-wave tubes (TWT's) used for radar and communications. It incorporates a novel, low-heater-power, reduced size and mass, high-performance barium dispenser type thermionic cathode and provides for easy integration of the cathode into a large variety of conventional TWT circuits. Among the applications are TWT's for Earth-orbiting communication satellites and for deep space communications, where future missions will require smaller spacecraft, higher data transfer rates (higher frequencies and radiofrequency output power), and greater electrical efficiency. A particularly important TWT application is in the microwave power module (a hybrid microwave/millimeter wave amplifier consisting of a low-noise solid-state driver, a small TWT, and an electronic power conditioner integrated into a single compact package), where electrical efficiency and thermal loading are critical factors and lower cost is needed for successful commercialization. The design and fabrication are based on practices used in producing cathode ray tubes (CRT's), which is one of the most competitive and efficient manufacturing operations in the world today. The approach used in the design and manufacture of thermionic cathodes and electron guns for CRT's has been optimized for fully automated production, standardization of parts, and minimization of costs. It is applicable to the production of similar components for microwave tubes, with the additional benefits of low mass and significantly lower cathode heater power (less than half that of dispenser cathodes presently used in TWT s). Modular cathode/electron gun assembly. The modular

  1. Comparative study of tight-binding and ab initio electronic structure calculations focused on magnetic anisotropy in ordered CoPt alloy

    Zemen, J., E-mail: zemen@fzu.cz [School of Physics and Astronomy, University of Nottingham, Nottingham NG7 2RD (United Kingdom); Institute of Physics ASCR, v. v. i., Cukrovarnická 10, 162 00 Praha 6 (Czech Republic); Mašek, J. [Institute of Physics ASCR, v. v. i., Na Slovance 2, 182 21 Praha 8 (Czech Republic); Kučera, J. [Institute of Physics ASCR, v. v. i., Cukrovarnická 10, 162 00 Praha 6 (Czech Republic); Mol, J.A. [Kavli Institute of Nanoscience, Delft University of Technology, Lorentzweg 1, 2628 CJ Delft (Netherlands); Institute of Physics ASCR, v. v. i., Cukrovarnická 10, 162 00 Praha 6 (Czech Republic); Motloch, P. [Institute of Physics ASCR, v. v. i., Cukrovarnická 10, 162 00 Praha 6 (Czech Republic); Jungwirth, T. [Institute of Physics ASCR, v. v. i., Cukrovarnická 10, 162 00 Praha 6 (Czech Republic); School of Physics and Astronomy, University of Nottingham, Nottingham NG7 2RD (United Kingdom)

    2014-04-01

    An empirical multiorbital (spd) tight binding (TB) model including magnetism and spin–orbit coupling is applied to calculations of magnetic anisotropy energy (MAE) in CoPt L1{sub 0} structure. A realistic Slater–Koster parametrisation for single-element transition metals is adapted for the ordered binary alloy. Spin magnetic moment and density of states are calculated using a full-potential linearised augmented plane-wave (LAPW) ab initio method and our TB code with different variants of the interatomic parameters. Detailed mutual comparison of this data allows for determination of a subset of the compound TB parameters tuning of which improves the agreement of the TB and LAPW results. MAE calculated as a function of band filling using the refined parameters is in broad agreement with ab initio data for all valence states and in quantitative agreement with ab initio and experimental data for the natural band filling. Our work provides a practical basis for further studies of relativistic magnetotransport anisotropies by means of local Green's function formalism which is directly compatible with our TB approach. - Highlights: • Calculations of electronic structure properties of bulk ordered CoPt alloy using tight-binding (TB) and density functional theory (DFT) approach. • Refinement of existing single-element TB parameters for a binary alloy based on a comparison of band structure and spin magnetic moment per atom to DFT results. • Quantitative agreement of magnetic anisotropy energy (MAE) obtained by TB and DFT on a range of band fillings. • Successful description of ground state spin–orbit coupling phenomena using an extended TB model suitable for subsequent magnetotransport simulations.

  2. Comparative study of tight-binding and ab initio electronic structure calculations focused on magnetic anisotropy in ordered CoPt alloy

    An empirical multiorbital (spd) tight binding (TB) model including magnetism and spin–orbit coupling is applied to calculations of magnetic anisotropy energy (MAE) in CoPt L10 structure. A realistic Slater–Koster parametrisation for single-element transition metals is adapted for the ordered binary alloy. Spin magnetic moment and density of states are calculated using a full-potential linearised augmented plane-wave (LAPW) ab initio method and our TB code with different variants of the interatomic parameters. Detailed mutual comparison of this data allows for determination of a subset of the compound TB parameters tuning of which improves the agreement of the TB and LAPW results. MAE calculated as a function of band filling using the refined parameters is in broad agreement with ab initio data for all valence states and in quantitative agreement with ab initio and experimental data for the natural band filling. Our work provides a practical basis for further studies of relativistic magnetotransport anisotropies by means of local Green's function formalism which is directly compatible with our TB approach. - Highlights: • Calculations of electronic structure properties of bulk ordered CoPt alloy using tight-binding (TB) and density functional theory (DFT) approach. • Refinement of existing single-element TB parameters for a binary alloy based on a comparison of band structure and spin magnetic moment per atom to DFT results. • Quantitative agreement of magnetic anisotropy energy (MAE) obtained by TB and DFT on a range of band fillings. • Successful description of ground state spin–orbit coupling phenomena using an extended TB model suitable for subsequent magnetotransport simulations

  3. Multivelocity electron beam as a source of microwave oscillations in the collector region of a traveling-wave tube

    Starodubov, A. V.; Kalinin, Yu. A.

    2013-10-01

    The generation of noise-like broadband oscillations in the collector system region of a traveling-wave tube (TWT) is investigated experimentally. Analysis of experimental results shows that noise-like broad-band oscillations are generated in the collector region of the TWT due to the injection of a multivelocity electron beam into it. It is found that the maximal integrated power output from the collector region of the TWT is 12 W, and the maximal frequency and generation band are f max = 7 GHz and Δ f/ f ≈ 0.8, respectively. It is shown that a TWT with a collector-generator can simultaneously operate as an amplifier of an external signal and as a generator.

  4. New methodology for determining the electronic thermal conductivity of metals via direct non-equilibrium ab initio molecular dynamics

    Yue, Sheng-Ying; Zhang, Xiaoliang; Stackhouse, Stephen; Qin, Guangzhao; Di Napoli, Edoardo; Hu, Ming

    2016-01-01

    Many physical properties of metals can be understood in terms of the free electron model, as proven by the Wiedemann-Franz law. According to this model, electronic thermal conductivity ($\\kappa_{el}$) can be inferred from the Boltzmann transport equation (BTE). However, the BTE does not perform well for some complex metals, such as Cu. Moreover, the BTE cannot clearly describe the origin of the thermal energy carried by electrons or how this energy is transported in metals. The charge distrib...

  5. Ab initio correlation effects on the electronic and transport properties of metal(II)-phthalocyanine based devices

    Calzolari, Arrigo; Ferretti, Andrea; Nardelli, Marco Buongiorno

    2007-01-01

    Using first principles calculations in the framework of Density Functional Theory, we investigated the electronic and transport properties of metal(II)-phthalocyanine (M(II)Pc) systems, both in a single molecule configuration and in a model-device geometry. In particular, using the Copper(II)- and Manganese(II)-Pc as prototypical examples, we studied how electronic correlations on the central metal-ion influence the analysis of the electronic structure of the system and we demonstrated that t...

  6. Isochronal annealing of electron-irradiated dilute Fe alloys modelled by an ab initio based AKMC method: Influence of solute-interstitial cluster properties

    The evolution of the microstructure of dilute Fe alloys under irradiation has been modelled using a multiscale approach based on ab initio and atomistic kinetic Monte Carlo simulations. In these simulations, both self interstitials and vacancies, isolated or in clusters, are considered. Isochronal annealing after electron irradiation experiments have been simulated in pure Fe, Fe-Cu and Fe-Mn dilute alloys, focusing on recovery stages I and II. The parameters regarding the self interstitial - solute atom interactions are based on ab initio predictions and some of these interactions have been slightly adjusted, without modifying the interaction character, on isochronal annealing experimental data. The different recovery peaks are globally well reproduced. These simulations allow interpreting the different recovery peaks as well as the effect of varying solute concentration. For some peaks, these simulations have allowed to revisit and re-interpret the experimental data. In Fe-Cu, the trapping of self interstitials by Cu atoms allows experimental results to be reproduced, although no mixed dumbbells are formed, contrary to the former interpretations. Whereas, in Fe-Mn, the favorable formation of mixed dumbbell plays an important role in the Mn effect.

  7. Thermionic emission investigation of materials for directly heated cathodes of electron tubes

    Gellert, Bernd; Rohrbach, W.

    1994-05-01

    Thermionic emission of new material compositions are studied. Combinations of rare earth materials and tungsten offer great potential as thermal electron emitter into vacuum. The thermal emission properties of these materials are studied and compared to thoriated tungsten as a well-known thermal emitter. The corresponding work functions and Richardson Dushman constants are evaluated. The chemistry involved and the emission mechanism are discussed.

  8. Adsorption of atomic oxygen, electron structure and elastic moduli of TiC(0 0 1) surface during its laser reconstruction: Ab initio study

    Ilyasov, V.V., E-mail: viily@mail.ru; Pham, Khang D., E-mail: dinhkhang307@gmail.com; Holodova, O.M.; Ershov, I.V., E-mail: thijd@mail.ru

    2015-10-01

    We have performed ab initio simulation of oxygen atom adsorption on TiC(0 0 1) laser-reconstructed surface. Relaxed atomic structures of the O/Ti{sub x}C{sub y}(0 0 1) surface observed upon thermal impact have been studied. DFT calculations of their thermodynamic, electronic, and elastic properties have been carried out. For the first time we have established the bond length and adsorption energy for various reconstructions of the O/Ti{sub x}C{sub y}(0 0 1) surface atomic structure. We have examined the effects of the oxygen adatom upon the band and electron spectra of the O/TiC(0 0 1) surface in its various reconstructions. For the first time we have established a correlation between the energy level of flat bands (−5.4 eV and −5.8 eV) responsible for the doublet of singular peaks of partial densities of oxygen 2p electrons, and the adsorption energy of oxygen atom in non-stoichiometric O/TiC{sub y}(0 0 1) systems. Effective charges of titanium and carbon atoms surrounding the oxygen adatom in various reconstructions have been identified. We have established charge transfer from titanium atom to oxygen and carbon atoms determined by the reconstruction of local atomic and electron structures which correlate with atomic electronegativity values and chemisorption processes. Potential mechanisms for laser nanostructuring of titanium carbide surface have been suggested.

  9. Electronic Transport Parameter of Carbon Nanotube Metal-Semiconductor On-Tube Heterojunction

    Sukirno

    2009-03-01

    Full Text Available Carbon Nanotubes research is one of the top five hot research topics in physics since 2006 because of its unique properties and functionalities, which leads to wide-range applications. One of the most interesting potential applications is in term of nanoelectronic device. It has been modeled carbon nanotubes heterojunction, which was built from two different carbon nanotubes, that one is metallic and the other one is semiconducting. There are two different carbon nanotubes metal-semiconductor heterojunction. The first one is built from CNT(10,10 as metallic carbon nanotube and CNT (17,0 as semiconductor carbon nanotube. The other one is built from CNT (5,5 as metallic carbon nanotube and CNT (8,0. All of the semiconducting carbon nanotubes are assumed to be a pyridine-like N-doped. Those two heterojunctions are different in term of their structural shape and diameter. It has been calculated their charge distribution and potential profile, which would be useful for the simulation of their electronic transport properties. The calculations are performed by using self-consistent method to solve Non-Homogeneous Poisson’s Equation with aid of Universal Density of States calculation method for Carbon Nanotubes. The calculations are done by varying the doping fraction of the semiconductor carbon nanotubes The electron tunneling transmission coefficient, for low energy region, also has been calculated by using Wentzel-Kramer-Brillouin (WKB approximation. From the calculation results, it is obtained that the charge distribution as well as the potential profile of this device is doping fraction dependent. It is also inferred that the WKB method is fail to be used to calculate whole of the electron tunneling coefficient in this system. It is expected that further calculation for electron tunneling coefficient in higher energy region as well as current-voltage characteristic of this system will become an interesting issue for this carbon nanotube based

  10. Impulse electron gun with plasma cathode for realization of large diameter tube-shaped beams

    There are presented the results of investigations of a plasma electron source based on the gas discharge in a coaxial system of electrodes with longitudinal magnetic field. The examination is fulfilled from the viewpoint of applying the source as a plasma cathode for hybrid plasma-waveguide slow-wave structures on the basis of a disk-loaded coaxial. The source is optimized in order to get a powerful (up to 100 kW) nonrelativistic electron beam with the annular cross-section of a large diameter in the regime of relatively long current pulses (up to 0.2 ms) under the gas pressure ∼ 5 centre dot 10-4 mm Hg in the area of the discharge burning

  11. Stability of carbon nanotubes under electron irradiation: Role of tube diameter and chirality

    Krasheninnikov, A. V.; Banhart, F.; Li, J. X.; Foster, Adam S.; Nieminen, Risto M.

    2005-01-01

    As recent experiments demonstrate, the inner shells of multiwalled carbon nanotubes are more sensitive to electron irradiation than the outer shells. To understand the origin of such counterintuitive behavior, we employ a density-functional-theory based tight-binding method and calculate the displacement threshold energies for carbon atoms in single-walled nanotubes with different diameters and chiralities. We show that the displacement energy and the defect production rate strongly depend on...

  12. Ab initio adiabatic and quasidiabatic potential energy surfaces of H+ + CO system: A study of the ground and the first three excited electronic states

    Saheer, V. C.; Kumar, Sanjay

    2016-01-01

    The global ground and first three excited electronic state adiabatic as well as the corresponding quasidiabatic potential energy surfaces is reported as a function of nuclear geometries in the Jacobi coordinates ( R → , r → , γ ) using Dunning's cc-pVTZ basis set at the internally contracted multi-reference (single and double) configuration interaction level of accuracy. Nonadiabatic couplings, arising out of relative motion of proton and the vibrational motion of CO, are also reported in terms of coupling potentials. The quasidiabatic potential energy surfaces and the coupling potentials have been obtained using the ab initio procedure [Simah et al., J. Chem. Phys. 111, 4523 (1999)] for the purpose of dynamics studies.

  13. On the elimination of the electronic structure bottleneck in on the fly nonadiabatic dynamics for small to moderate sized (10-15 atom) molecules using fit diabatic representations based solely on ab initio electronic structure data: The photodissociation of phenol

    Zhu, Xiaolei, E-mail: virtualzx@gmail.com; Yarkony, David R., E-mail: yarkony@jhu.edu [Department of Chemistry, Johns Hopkins University, Baltimore, Maryland 21218 (United States)

    2016-01-14

    In this work, we demonstrate that for moderate sized systems, here a system with 13 atoms, global coupled potential energy surfaces defined for several electronic states over a wide energy range and for distinct regions of nuclear coordinate space characterized by distinct electron configurations, can be constructed with precise energetics and an excellent description of non-adiabatic interactions in all regions. This is accomplished using a recently reported algorithm for constructing quasi-diabatic representations, H{sup d}, of adiabatic electronic states coupled by conical intersections. In this work, the algorithm is used to construct an H{sup d} to describe the photodissociation of phenol from its first and second excited electronic states. The representation treats all 33 internal degrees of freedom in an even handed manner. The ab initio adiabatic electronic structure data used to construct the fit are obtained exclusively from multireference configuration interaction with single and double excitation wave functions comprised of 88 × 10{sup 6} configuration state functions, at geometries determined by quasi-classical trajectories. Since the algorithm uses energy gradients and derivative couplings in addition to electronic energies to construct H{sup d}, data at only 7379 nuclear configurations are required to construct a representation, which describes all nuclear configurations involved in H atom photodissociation to produce the phenoxyl radical in its ground or first excited electronic state, with a mean unsigned energy error of 202.9 cm{sup −1} for electronic energies <60 000 cm{sup −1}.

  14. On the elimination of the electronic structure bottleneck in on the fly nonadiabatic dynamics for small to moderate sized (10-15 atom) molecules using fit diabatic representations based solely on ab initio electronic structure data: The photodissociation of phenol

    In this work, we demonstrate that for moderate sized systems, here a system with 13 atoms, global coupled potential energy surfaces defined for several electronic states over a wide energy range and for distinct regions of nuclear coordinate space characterized by distinct electron configurations, can be constructed with precise energetics and an excellent description of non-adiabatic interactions in all regions. This is accomplished using a recently reported algorithm for constructing quasi-diabatic representations, Hd, of adiabatic electronic states coupled by conical intersections. In this work, the algorithm is used to construct an Hd to describe the photodissociation of phenol from its first and second excited electronic states. The representation treats all 33 internal degrees of freedom in an even handed manner. The ab initio adiabatic electronic structure data used to construct the fit are obtained exclusively from multireference configuration interaction with single and double excitation wave functions comprised of 88 × 106 configuration state functions, at geometries determined by quasi-classical trajectories. Since the algorithm uses energy gradients and derivative couplings in addition to electronic energies to construct Hd, data at only 7379 nuclear configurations are required to construct a representation, which describes all nuclear configurations involved in H atom photodissociation to produce the phenoxyl radical in its ground or first excited electronic state, with a mean unsigned energy error of 202.9 cm−1 for electronic energies <60 000 cm−1

  15. Anomalous electron trapping by magnetic flux tubes and electric current vortices

    Bentosela, F.; Exner, P.; Zagrebnov, V. A.

    1998-01-01

    We consider an electron with an anomalous magnetic moment, g>2, confined to a plane and interacting with a nonhomogeneous magnetic field B, and investigate the corresponding Pauli Hamiltonian. We prove a lower bound on the number of bound states for the case when B is of a compact support and the related flux is $N+\\epsilon, \\epsilon\\in(0,1]$. In particular, there are at least N+1 bound states if B does not change sign. We also consider the situation where the magnetic field is due to a local...

  16. REEFER: a digital computer program for the simulation of high energy electron tubes. [Reefer

    Boers, J.E.

    1976-11-01

    A digital computer program for the simulation of very high-energy electron and ion beams is described. The program includes space-charge effects through the solution of Poisson's equation and magnetic effects (both induced and applied) through the relativistic trajectory equations. Relaxation techniques are employed while alternately computing electric fields and trajectories. Execution time is generally less than 15 minutes on a CDC 6600 digital computer. Either space-charge-limited or field-emission sources may be simulated. The input data is described in detail and an example data set is included.

  17. Test of an iron/streamer tube calorimeter with electrons and pions of energy between 1 and 100 GeV

    We have constructed a simple and low cost modular electron/hadron streamer tube calorimeter with 2 cm (resp. 4 cm) iron sampling. To suppress saturation effects we use small cell streamer tubes (6 mm x 6 mm) filled with pure isobutane. The calorimeter was tested with electrons and pions in the energy range from 1 to 100 GeV. The linearity of the electron response extends to about 25 GeV. The response to pions per GeV increases at the highest energies by about 20%. The energy resolution for electrons (pions) is determined to be σ/E = 3.8% + (28.8%/√E)(σ/E = 3.9% + (72.1%/√E)), where the hadron resolution can be improved considerably by a weighting procedure for individual channels. (orig.)

  18. Test of an iron/streamer tube calorimeter with electrons and pions of energy between 1 and 100 GeV

    Baumgart, R.; Grupen, C.; Meyer, H.J.; Schaefer, U.

    1988-05-10

    We have constructed a simple and low cost modular electron/hadron streamer tube calorimeter with 2 cm (resp. 4 cm) iron sampling. To suppress saturation effects we use small cell streamer tubes (6 mm x 6 mm) filled with pure isobutane. The calorimeter was tested with electrons and pions in the energy range from 1 to 100 GeV. The linearity of the electron response extends to about 25 GeV. The response to pions per GeV increases at the highest energies by about 20%. The energy resolution for electrons (pions) is determined to be sigma/E = 3.8% + (28.8%/..sqrt..E)(sigma/E = 3.9% + (72.1%/..sqrt..E)), where the hadron resolution can be improved considerably by a weighting procedure for individual channels.

  19. Electronic structure, magnetic and thermal properties of Rh2MnZ (Z=Ge, Sn, Pb) compounds under pressure from ab-initio quasi-harmonic method

    We have investigated the electronic structure, magnetic and thermal properties of the ternary full-Heusler alloys Rh2MnZ (Z=Ge, Sn, Pb) under pressure employing the full potential linearized augmented plane wave (FP-LAPW) plus local orbitals method based on the density functional theory (DFT), For the exchange–correlation effects we have adopted the generalized gradient approximation (GGA).Through the quasi-harmonic Debye model, we also study the thermodynamic properties of Rh2MnZ (Z=Ge, Sn and Pb). The thermal expansion versus temperature and pressure, the thermodynamic parameters (Debye temperature and specific heat) with pressure P, and the heat capacity at various pressures and temperatures in the ranges of 0 GPa to 0.6 GPa and 0 K to 400 K have been obtained. - Highlights: • Ab-initio study of the electronic properties of Rh2MnZ (Z=Ge, Sn, Pb). • Thermodynamic properties of Rh2MnZ (Z=Ge, Sn and Pb) are predicted. • Pressure effect on the structural and electronic properties. • The effect of temperature and pressure on the Debye temperature

  20. Proposal for the realization of Santilli's comparative test on the gravity of electrons and positrons via a horizontal supercooled vacuum tube

    de Haan, Victor-Otto

    2011-01-01

    A proposal for the realization of Santilli's comparative test of the gravity of electrons and positrons via a horizontal supercooled vacuum tube is described. Principle and requirements are described concerning the sources, vacuum chamber electromagnetic shielding and pressure and position sensitive detector. It is concluded that with current technology the experiment is perfectly feasible.

  1. Experimental study of propagation of intense relativistic electron beams in nonconducting vacuum drift tubes after passage through a localized plasma source

    Destler, W.W.; O' Shea, P.G.; Segalov, Z.

    1987-04-01

    The propagation of intense relativistic electron beams into evacuated nonconducting drift tubes after passage through a localized plasma source has been experimentally studied. Time-integrated photographs of the propagation process have been obtained, as well as quantitative measurements of the propagated beam current and energy.

  2. photomultiplier tubes

    photomultiplier tubes. A device to convert light into an electric signal (the name is often abbreviated to PM). Photomultipliers are used in all detectors based on scintillating material (i.e. based on large numbers of fibres which produce scintillation light at the passage of a charged particle). A photomultiplier consists of 3 main parts: firstly, a photocathode where photons are converted into electrons by the photoelectric effect; secondly, a multiplier chain consisting of a serie of dynodes which multiply the number of electron; finally, an anode, which collects the resulting current.

  3. photomultiplier tube

    photomultiplier tubes. A device to convert light into an electric signal (the name is often abbreviated to PM). Photomultipliers are used in all detectors based on scintillating material (i.e. based on large numbers of fibres which produce scintillation light at the passage of a charged particle). A photomultiplier consists of 3 main parts: firstly, a photocathode where photons are converted into electrons by the photoelectric effect; secondly, a multiplier chain consisting of a serie of dynodes which multiply the number of electron; finally, an anode, which collects the resulting current.

  4. Atomic and electronic structure of hydrogen on ZnO (1bar 100) surface: ab initio hybrid calculations

    Usseinov, A. B.; Kotomin, E. A.; Zhukovskii, Yu F.; Purans, J.; Sorokin, A. V.; Akilbekov, A. T.

    2013-12-01

    Hydrogen atoms unavoidably incorporated into ZnO during growth of bulk samples and thin films considerably affect their electrical conductivity. The results of first principles hybrid LCAO calculations are discussed for hydrogen atoms in the bulk and on the non-polar ZnO (1bar 100) surface. The incorporation energy, the atomic relaxation, the electronic density redistribution and the electronic structure modifications are compared for the surface adsorption and bulk interstitial H positions. It is shown that hydrogen has a strong binding with the surface O ions (2.7 eV) whereas its incorporation into bulk is energetically unfavorable. Surface hydrogen atoms are very shallow donors, thus, contributing to the electronic conductivity.

  5. Ab Initio Study of Structure, Electronic and Magnetic Properties of YFe5 Phase Compound in the DFT Formalism

    Gruszka K.

    2016-03-01

    Full Text Available Paper presents results of studies on structural, electronic and magnetic properties of YFe5 compound using density functional theory (DFT approach. The GGA functional with ultrasoft pseudopotentials were used as implemented in Quantum Espresso software. The structure of YFe5 compound was examined in three different states namely nonmagnetic, antiferromagnetic and ferromagnetic. Also two antiferromagnetic configurations were considered. From the total energy viewpoint the most likely ferromagnetic configuration is favorable. In order to achieve mentioned aims we present projected density of states, electronic band structure and Löwdin population analysis studies results.

  6. Evaluation of the basic propertied of the novel 1.5 in. size PMTs from Hamamatsu Photonics and Electron Tubes Enterprises

    Toyama, T., E-mail: taktoy@mpp.mpg.de [Max-Planck-Institut für Physik, Föhringer Ring 6, 80805 München (Germany); Hanabata, Y. [Institute for Cosmic Ray Research, The University of Tokyo, Kashiwa, Chiba 277-8582 (Japan); Hose, J.; Menzel, U.; Mirzoyan, R.; Nakajima, D. [Max-Planck-Institut für Physik, Föhringer Ring 6, 80805 München (Germany); Takahashi, M. [Institute for Cosmic Ray Research, The University of Tokyo, Kashiwa, Chiba 277-8582 (Japan); Teshima, M. [Max-Planck-Institut für Physik, Föhringer Ring 6, 80805 München (Germany); Institute for Cosmic Ray Research, The University of Tokyo, Kashiwa, Chiba 277-8582 (Japan); Yamamoto, T. [Department of Physics, Konan University, Okamoto 8-9-1, Higashinada-ku, Kobe, Hyogo 658-0072 (Japan)

    2015-07-01

    Currently the standard light sensors for Imaging Atmospheric Cherenkov Telescopes are the classical photo multiplier tubes that are using bialkali photocathodes. About 8 years ago we initiated an improvement program with the Photo Multiplier Tube manufacturers Hamamatsu in Japan, Electron Tubes Enterprises in England and Photonis in France for the needs of Imaging Atmospheric Cherenkov Telescopes. As a result, after about 40 years of “stagnation” of the peak Quantum Efficiency on the level of 25–27%, new PMTs appeared with a peak QE of 35%. These have got the name “super-bialkali”. The second significant upgrade has happened very recently, as a result of a dedicated improvement program for the candidate PMT for Cherenkov Telescope Array. The latter is going to be the next generation major instrument in the field of very high energy gamma astrophysics and will consist of over 100 telescopes of three different sizes of 23 m, 12 m and 4–7 m. Now PMTs with average peak Quantum Efficiency of approximately 40% became available. Also, the photo electron collection efficiency of the previous generation PMTs of 80–90% has been enhanced towards 95–98% for the new ones. The after-pulsing of novel PMTs has been reduced towards the level of 0.02% for the set threshold of 4 photo electrons. Hamamatsu produced the PMT R-12992-100 as the final version for Cherenkov Telescope Array project. Electron Tubes produced the latest PMT D569/3SA as intermediate version and will produce the final version in 2015. We will report on the PMT development work by the companies Electron Tubes Enterprises and Hamamatsu Photonics K.K., show the achieved results and the current status.

  7. Evaluation of the basic propertied of the novel 1.5 in. size PMTs from Hamamatsu Photonics and Electron Tubes Enterprises

    Toyama, T.; Hanabata, Y.; Hose, J.; Menzel, U.; Mirzoyan, R.; Nakajima, D.; Takahashi, M.; Teshima, M.; Yamamoto, T.

    2015-07-01

    Currently the standard light sensors for Imaging Atmospheric Cherenkov Telescopes are the classical photo multiplier tubes that are using bialkali photocathodes. About 8 years ago we initiated an improvement program with the Photo Multiplier Tube manufacturers Hamamatsu in Japan, Electron Tubes Enterprises in England and Photonis in France for the needs of Imaging Atmospheric Cherenkov Telescopes. As a result, after about 40 years of "stagnation" of the peak Quantum Efficiency on the level of 25-27%, new PMTs appeared with a peak QE of 35%. These have got the name "super-bialkali". The second significant upgrade has happened very recently, as a result of a dedicated improvement program for the candidate PMT for Cherenkov Telescope Array. The latter is going to be the next generation major instrument in the field of very high energy gamma astrophysics and will consist of over 100 telescopes of three different sizes of 23 m, 12 m and 4-7 m. Now PMTs with average peak Quantum Efficiency of approximately 40% became available. Also, the photo electron collection efficiency of the previous generation PMTs of 80-90% has been enhanced towards 95-98% for the new ones. The after-pulsing of novel PMTs has been reduced towards the level of 0.02% for the set threshold of 4 photo electrons. Hamamatsu produced the PMT R-12992-100 as the final version for Cherenkov Telescope Array project. Electron Tubes produced the latest PMT D569/3SA as intermediate version and will produce the final version in 2015. We will report on the PMT development work by the companies Electron Tubes Enterprises and Hamamatsu Photonics K.K., show the achieved results and the current status.

  8. Evaluation of the basic propertied of the novel 1.5 in. size PMTs from Hamamatsu Photonics and Electron Tubes Enterprises

    Currently the standard light sensors for Imaging Atmospheric Cherenkov Telescopes are the classical photo multiplier tubes that are using bialkali photocathodes. About 8 years ago we initiated an improvement program with the Photo Multiplier Tube manufacturers Hamamatsu in Japan, Electron Tubes Enterprises in England and Photonis in France for the needs of Imaging Atmospheric Cherenkov Telescopes. As a result, after about 40 years of “stagnation” of the peak Quantum Efficiency on the level of 25–27%, new PMTs appeared with a peak QE of 35%. These have got the name “super-bialkali”. The second significant upgrade has happened very recently, as a result of a dedicated improvement program for the candidate PMT for Cherenkov Telescope Array. The latter is going to be the next generation major instrument in the field of very high energy gamma astrophysics and will consist of over 100 telescopes of three different sizes of 23 m, 12 m and 4–7 m. Now PMTs with average peak Quantum Efficiency of approximately 40% became available. Also, the photo electron collection efficiency of the previous generation PMTs of 80–90% has been enhanced towards 95–98% for the new ones. The after-pulsing of novel PMTs has been reduced towards the level of 0.02% for the set threshold of 4 photo electrons. Hamamatsu produced the PMT R-12992-100 as the final version for Cherenkov Telescope Array project. Electron Tubes produced the latest PMT D569/3SA as intermediate version and will produce the final version in 2015. We will report on the PMT development work by the companies Electron Tubes Enterprises and Hamamatsu Photonics K.K., show the achieved results and the current status

  9. Covalent Linking Greatly Enhances Photoinduced Electron Transfer in Fullerene-Quantum Dot Nanocomposites: Time-Domain Ab Initio Study

    Chaban, Vitaly V.; Prezhdo, Victor; Prezhdo, Oleg

    2013-01-01

    Nonadiabatic molecular dynamics combined with time-domain density functional theory are used to study electron transfer (ET) from a CdSe quantum dot (QD) to the C-60 fullerene, occurring in several types of hybrid organic/inorganic nanocomposites. By unveiling the time dependence of the ET process...

  10. High accuracy ab initio studies of electron-densities for the ground state of Be-like atomic systems

    Komasa, J.; Słupski, R.; Jankowski, K.; Wasilewski, J.; Teale, A. M.

    2013-04-01

    Benchmark results for electron densities in the ground states of Li-, Be, C2+, Ne6+, and Ar14+ have been generated from very accurate variational wave functions represented in terms of extensive basis sets of exponentially correlated Gaussian functions. For Ne6+, and Ar14+, the upper bounds to the energies improve over previous results known from the literature. For the remaining systems our bounds are from 0.1 to 1.1 μhartree higher than the most accurate ones. We present in graphical and, partially, numerical form results both for the radial electron densities and for the difference radial density distributions (DRD) (defined with respect to the Hartree-Fock radial density) that highlight the impact of correlation effects on electron densities. Next, we have employed these DRD distributions in studies of the performance of several broadly used orbital-based quantum-chemical methods in accounting for correlation effects on the density. Our computed benchmark densities for Be have been also applied for testing the possibility of using the mathematically strict result concerning exact atomic electron densities, obtained by Ahlrichs et al. [Phys. Rev. A 23, 2106 (1981), 10.1103/PhysRevA.23.2106], for the determination of the reliability range of computed densities in the long-range asymptotic region. The results obtained for Be are encouraging.

  11. Ab initio calculations of the elastic, electronic,optical, and vibrational properties of PdGa compound under pressure

    H. Koc; A. Yildirim; E. Deligoz

    2012-01-01

    The structural,elastic,electronic,optical,and vibrational properties of cubic PdGa compound are investigated using the norm-conserving pseudopotentials within the local density approximation (LDA) in the framework of the density functional theory.The calculated lattice constant has been compared with the experimental value and has been found to be in good agreement with experimental data.The obtained electronic band structures show that PdGa compound has no band gap.The second-order elastic constants have been calculated,and the other related quantities such as the Young's modulus,shear modulus,Poisson's ratio,anisotropy factor,sound velocities,and Debye temperature have also been estimated.Our calculated results of elastic constants show that this compound is mechanically stable.Furthermore,the real and imaginary parts of the dielectric function and the optical constants such as the electron energy-loss function,the optical dielectric constant and the effective number of electrons per unit cell are calculated and presented in the study.The phonon dispersion curves are also derived using the direct method.

  12. Local versus global electronic properties of chalcopyrite alloys: X-ray absorption spectroscopy and ab initio calculations

    Element-specific unoccupied electronic states of Cu(In, Ga)S2 were studied as a function of the In/Ga ratio by combining X-ray absorption spectroscopy with density functional theory calculations. The S absorption edge shifts with changing In/Ga ratio as expected from the variation of the band gap. In contrast, the cation edge positions are largely independent of composition despite the changing band gap. This unexpected behavior is well reproduced by our calculations and originates from the dependence of the electronic states on the local atomic environment. The changing band gap arises from a changing spatial average of these localized states with changing alloy composition

  13. Theoretical study of tris( o-phenylenedioxy) cyclotrisphosphazene (TPP) electronic structure with ab initio and DFT methods

    Gahungu, Godefroid; Zhang, Bin; Zhang, Jingping

    2004-04-01

    Using HF and DFT-B3LYP methods, basis set dependence on the optimal geometry of tris( o-phenylenedioxy)cyclotriphosphazene has been investigated. It was found that polarized functions are necessary for an appropriate description of geometry characteristics and electronic structure of this compound. B3LYP/6-31G(d) optimized geometry was found to agree well with crystal data. The study of the electronic structure of the neutral molecule has shown that the frontier orbitals are strongly localized on the three spirocyclic side groups, while injection effect of charge on the structure of the molecule has small structural changes on it, implying a certain stability of the molecular structure.

  14. Ab initio description of the diluted magnetic semiconductor Ga1-xMnxAs: Ferromagnetism, electronic structure, and optical response

    Craco, L.; Laad, M. S.; Müller-Hartmann, E.

    2003-12-01

    Motivated by a study of various experiments describing the electronic and magnetic properties of the diluted magnetic semiconductor Ga1-xMnxAs, we investigate its physical response in detail using a combination of first-principles band structure with methods based on dynamical mean field theory to incorporate strong, dynamical correlations, and intrinsic as well as extrinsic disorder in one single theoretical picture. We show how ferromagnetism is driven by double exchange (DE), in agreement with very recent observations, along with a good quantitative description of the details of the electronic structure, as probed by scanning tunneling microscopy and optical conductivity. Our results show how ferromagnetism can be driven by DE even in diluted magnetic semiconductors with small carrier concentration.

  15. Experimental and ab initio study of enhanced resistance to amorphization of nanocrystalline silicon carbide under electron irradiation

    Jamison, Laura; Zheng, Ming-Jie; Shannon, Steve; Allen, Todd; Morgan, Dane; Szlufarska, Izabela

    2014-02-01

    The crystalline-to-amorphous transition in nanocrystalline silicon carbide (ncSiC) has been studied using 1.25 MeV electron irradiation. When compared to literature values for single crystal silicon carbide under electron irradiation, an increase in the dose to amorphization (DTA) was observed, indicative of an increase in radiation resistance. Factors that contribute to this improvement are grain refinement, grain texture, and a high density of stacking faults (SFs) in this sample of ncSiC. To test the effect of SFs on the DTA, density functional theory simulations were conducted. It was found that SFs reduced the energy barriers for both Si interstitial migration and the rate-limiting defect recovery reaction, which may explain the increased DTA.

  16. Optimisation of the Read-out Electronics of Muon Drift-Tube Chambers for Very High Background Rates at HL-LHC and Future Colliders

    Nowak, Sebastian; Gadow, Philipp; Ecker, Katharina; Fink, David; Fras, Markus; Kortner, Oliver; Kroha, Hubert; Mueller, Felix; Richter, Robert; Schmid, Clemens; Schmidt-Sommerfeld, Korbinian; Zhao, Yazhou

    2016-01-01

    In the ATLAS Muon Spectrometer, Monitored Drift Tube (MDT) chambers and sMDT chambers with half of the tube diameter of the MDTs are used for precision muon track reconstruction. The sMDT chambers are designed for operation at high counting rates due to neutron and gamma background irradiation expected for the HL-LHC and future hadron colliders. The existing MDT read-out electronics uses bipolar signal shaping which causes an undershoot of opposite polarity and same charge after a signal pulse. At high counting rates and short electronics dead time used for the sMDTs, signal pulses pile up on the undershoot of preceding background pulses leading to a reduction of the signal amplitude and a jitter in the drift time measurement and, therefore, to a degradation of drift tube efficiency and spatial resolution. In order to further increase the rate capability of sMDT tubes, baseline restoration can be used in the read-out electronics to suppress the pile-up effects. A discrete bipolar shaping circuit with baseline...

  17. Ab-initio calculation of structural, electronic, and optical characterizations of the intermetallic trialuminides ScAl3 compound

    We present first-principles study of the electronic and the optical properties for the intermetallic trialuminides ScAl3 compound using the full-potential linear augmented plane wave method within density-functional theory. We have employed the generalized gradient approximation (GGA), which is based on exchange-correlation energy optimization to calculate the total energy. Also we have used the Engel-Vosko GGA formalism, which optimizes the corresponding potential for calculating the electronic band structure and optical properties. The electronic specific heat coefficient (γ), which is a function of density of states, can be calculated from the density of states at Fermi energy N(EF). The N(EF) of the phase L12 is found to be lower than that of D022 structure which confirms the stability of L12 structure. We found that the dispersion of the band structure of D022 is denser than L12 phase. The linear optical properties were calculated. The evaluations are based on calculations of the energy band structure. - Graphical abstract: Crystal structure of L12 (a) and D022 (b) phases of ScAl3 compound.

  18. Chlorine doping reduces electron-hole recombination in lead iodide perovskites: time-domain ab initio analysis.

    Liu, Jin; Prezhdo, Oleg V

    2015-11-19

    Rapid development in lead halide perovskites has led to solution-processable thin film solar cells with power conversion efficiencies close to 20%. Nonradiative electron-hole recombination within perovskites has been identified as the main pathway of energy losses, competing with charge transport and limiting the efficiency. Using nonadiabatic (NA) molecular dynamics, combined with time-domain density functional theory, we show that nonradiative recombination happens faster than radiative recombination and long-range charge transfer to an acceptor material. Doping of lead iodide perovskites with chlorine atoms reduces charge recombination. On the one hand, chlorines decrease the NA coupling because they contribute little to the wave functions of the valence and conduction band edges. On the other hand, chlorines shorten coherence time because they are lighter than iodines and introduce high-frequency modes. Both factors favor longer excited-state lifetimes. The simulation shows good agreement with the available experimental data and contributes to the comprehensive understanding of electronic and vibrational dynamics in perovskites. The generated insights into design of higher-efficiency solar cells range from fundamental scientific principles, such as the role of electron-vibrational coupling and quantum coherence, to practical guidelines, such as specific suggestions for chemical doping. PMID:26505613

  19. Electronic properties of semiconductor-water interfaces: Predictions from ab-initio molecular dynamics and many-body perturbation theory

    Pham, Tuan Anh

    2015-03-01

    Photoelectrochemical cells offer a promising avenue for hydrogen production from water and sunlight. The efficiency of these devices depends on the electronic structure of the interface between the photoelectrode and liquid water, including the alignment between the semiconductor band edges and the water redox potential. In this talk, we will present the results of first principles calculations of semiconductor-water interfaces that are obtained with a combination of density functional theory (DFT)-based molecular dynamics simulations and many-body perturbation theory (MBPT). First, we will discuss the development of an MBPT approach that is aimed at improving the efficiency and accuracy of existing methodologies while still being applicable to complex heterogeneous interfaces consisting of hundreds of atoms. We will then present studies of the electronic structure of liquid water and aqueous solutions using MBPT, which represent an essential step in establishing a quantitative framework for computing the energy alignment at semiconductor-water interfaces. Finally, using a combination of DFT-based molecular dynamics simulations and MBPT, we will describe the relationship between interfacial structure, electronic properties of semiconductors and their reactivity in aqueous solutions through a number of examples, including functionalized Si surfaces and GaP/InP surfaces in contact with liquid water. T.A.P was supported by the U.S. Department of Energy at the Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344 and by the Lawrence Fellowship Program.

  20. Ab initio investigation of electric and magnetic dipole electronic transitions in the complex of oxygen with benzene.

    Valiev, R R; Minaev, B F

    2016-09-01

    The electric dipole transitions between pure spin and mixed spin electronic states are calculated at the XMC-QDPT2 and MCSCF levels of theory, respectively, for different intermolecular distances of the C6H6 and O2 collisional complex. The magnetic dipole transition moment between the mixed-spin ground ("triplet") and the first excited ("singlet") states is calculated by quadratic response at MCSCF level of theory. The obtained results confirm the theory of intensity borrowing and increasing the intensity of electronic transitions in the C6H6 + O2 collision. The calculation of magnetically induced current density is performed for benzene molecule being in contact with O2 at the distances from 3.5 to 4.5 Å. The calculation shows that the aromaticity of benzene is rising due to the conjugation of π-MOs of both molecules. The C6H6 + O2 complex becomes nonaromatic at the short distances (r < 3.5 Å). The computation of static polarizability in the excited electronic states of the C6H6 + O2 collisional complex at various distances supports the theory of red solvatochromic shift of the a → X band. Graphical abstract The C6H6+ O2 collisional complex. PMID:27544142

  1. An experimental and ab initio study of the electronic spectrum of the jet-cooled F{sub 2}BO free radical

    Grimminger, Robert; Clouthier, Dennis J., E-mail: dclaser@uky.edu [Department of Chemistry, University of Kentucky, Lexington, Kentucky 40506-0055 (United States); Sheridan, Phillip M. [Department of Chemistry and Biochemistry, Canisius College, Buffalo, New York 14208 (United States)

    2014-04-28

    We have studied the B{sup ~} {sup 2}A{sub 1}–X{sup ~} {sup 2}B{sub 2} laser-induced fluorescence (LIF) spectrum of the jet-cooled F{sub 2}BO radical for the first time. The transition consists of a strong 0{sub 0}{sup 0} band at 446.5 nm and eight weak sequence bands to shorter wavelengths. Single vibronic level emission spectra obtained by laser excitation of individual levels of the B{sup ~} state exhibit two electronic transitions: a very weak, sparse B{sup ~}–X{sup ~} band system in the 450–500 nm region and a stronger, more extensive set of B{sup ~} {sup 2}A{sub 1}–A{sup ~} {sup 2}B{sub 1} bands in the 580–650 nm region. We have also performed a series of high level ab initio calculations to predict the electronic energies, molecular structures, vibrational frequencies, and rotational and spin-rotation constants in the X{sup ~} {sup 2}B{sub 2}, A{sup ~2}B{sub 1} and B{sup ~} {sup 2}A{sub 1} electronic states as an aid to the analysis of the experimental data. The theoretical results have been used as input for simulations of the rotationally resolved B{sup ~} {sup 2}A{sub 1}–X{sup ~} {sup 2}B{sub 2} 0{sub 0}{sup 0} LIF band and Franck-Condon profiles of the LIF and single vibronic level emission spectra. The agreement between the simulations obtained with purely ab initio parameters and the experimental spectra validates the geometries calculated for the ground and excited states and the conclusion that the radical has C{sub 2v} symmetry in the X{sup ~}, A{sup ~}, and B{sup ~} states. The spectra provide considerable new information about the vibrational energy levels of the X{sup ~} and A{sup ~} states, but very little for the B{sup ~} state, due to the very restrictive Franck-Condon factors in the LIF spectra.

  2. 0.22 THz wideband sheet electron beam traveling wave tube amplifier: Cold test measurements and beam wave interaction analysis

    In this paper, we describe micro-fabrication, RF measurements, and particle-in-cell (PIC) simulation modeling analysis of the 0.22 THz double-vane half period staggered traveling wave tube amplifier (TWTA) circuit. The TWTA slow wave structure comprised of two sections separated by two sever ports loaded by loss material, with integrated broadband input/output couplers. The micro-metallic structures were fabricated using nano-CNC milling and diffusion bonded in a three layer process. The 3D optical microscopy and SEM analysis showed that the fabrication error was within 2–3 μm and surface roughness was measured within 30–50 nm. The RF measurements were conducted with an Agilent PNA-X network analyzer employing WR5.1 T/R modules with a frequency range of 178-228 GHz. The in-band insertion loss (S21) for both the short section and long section (separated by a sever) was measured as ∼−5 dB while the return loss was generally around ∼−15 dB or better. The measurements matched well with the S-matrix simulation analysis that predicted a 3 dB bandwidth of ∼45 GHz with an operating frequency at 220 GHz. However, the measured S21 was ∼3 dB less than the design values, and is attributed to surface roughness and alignment issues. The confirmation measurements were conducted over the full frequency band up to 270 GHz employing a backward wave oscillator (BWO) scalar network analyzer setup employing a BWO in the frequency range 190 GHz–270 GHz. PIC simulations were conducted for the realistic TWT output power performance analysis with incorporation of corner radius of 127 μm, which is inevitably induced by nano-machining. Furthermore, the S21 value in both sections of the TWT structure was reduced to correspond to the measurements by using a degraded conductivity of 10% International Annealed Copper Standard. At 220 GHz, for an elliptic sheet electron beam of 20 kV and 0.25 A, the average output power of the tube was predicted to be reduced from 90 W (for

  3. 0.22 THz wideband sheet electron beam traveling wave tube amplifier: Cold test measurements and beam wave interaction analysis

    Baig, Anisullah; Gamzina, Diana; Barchfeld, Robert; Domier, Calvin; Barnett, Larry R.; Luhmann, Neville C. Jr. [Department of Electrical and Computer Engineering, University of California, Davis, California 95616 (United States)

    2012-09-15

    In this paper, we describe micro-fabrication, RF measurements, and particle-in-cell (PIC) simulation modeling analysis of the 0.22 THz double-vane half period staggered traveling wave tube amplifier (TWTA) circuit. The TWTA slow wave structure comprised of two sections separated by two sever ports loaded by loss material, with integrated broadband input/output couplers. The micro-metallic structures were fabricated using nano-CNC milling and diffusion bonded in a three layer process. The 3D optical microscopy and SEM analysis showed that the fabrication error was within 2-3 {mu}m and surface roughness was measured within 30-50 nm. The RF measurements were conducted with an Agilent PNA-X network analyzer employing WR5.1 T/R modules with a frequency range of 178-228 GHz. The in-band insertion loss (S{sub 21}) for both the short section and long section (separated by a sever) was measured as {approx}-5 dB while the return loss was generally around {approx}-15 dB or better. The measurements matched well with the S-matrix simulation analysis that predicted a 3 dB bandwidth of {approx}45 GHz with an operating frequency at 220 GHz. However, the measured S{sub 21} was {approx}3 dB less than the design values, and is attributed to surface roughness and alignment issues. The confirmation measurements were conducted over the full frequency band up to 270 GHz employing a backward wave oscillator (BWO) scalar network analyzer setup employing a BWO in the frequency range 190 GHz-270 GHz. PIC simulations were conducted for the realistic TWT output power performance analysis with incorporation of corner radius of 127 {mu}m, which is inevitably induced by nano-machining. Furthermore, the S{sub 21} value in both sections of the TWT structure was reduced to correspond to the measurements by using a degraded conductivity of 10% International Annealed Copper Standard. At 220 GHz, for an elliptic sheet electron beam of 20 kV and 0.25 A, the average output power of the tube was predicted

  4. Effects of K doping on electronic structure of Ba1−xKxFe2As2 superconductor by ab-initio density functional theory

    Highlights: • The lattice parameters changes by K doping is explained by ionic charge and the metal–metal bonding scenario. • Creation of a larger peak near the Fermi level and increase the DOS at the Fermi level by K doping. • The effects of K on DOS has been related to the magnetic transition, change of the lattice parameters and FeAs4 tetrahedron. • Investigation of the number of Fermi level crossed bands by K doping and the band changes near the Fermi level. - Abstract: The crystal and electronic structures of normal phase of Ba1−xKxFe2As2 for x = 0.0, 0.5 and 1.0 have been studied by using pseudopotential Quantum Espresso code based on ab-initio density functional theory. Effects of K doping on the crystal structure and lattice parameters have been calculated and compared with the experimental and computational reported data for similar compounds. The metal–metal bonding scenario was used to explain the changes of lattice parameters by K doping. The electronic structure of this system including of density of states and band structure have been calculated and investigated by K doping. One of the interesting results is that a larger peak is appeared near the Fermi level by increasing of the K doping. These changes could produce a potential for creation of the superconducting state in this system

  5. Ab initio calculation of proton-coupled electron transfer rates using the external-potential representation: a ubiquinol complex in solution.

    Yamamoto, Takeshi; Kato, Shigeki

    2007-06-14

    In quantum-mechanical/molecular-mechanical (QM/MM) treatment of chemical reactions in condensed phases, one solves the electronic Schrodinger equation for the solute (or an active site) under the electrostatic field from the environment. This Schrodinger equation depends parametrically on the solute nuclear coordinates R and the external electrostatic potential V. This fact suggests that one may use R and V as natural collective coordinates for describing the entire system, where V plays the role of collective solvent variables. In this paper such an (R,V) representation of the QM/MM canonical ensemble is described, with particular focus on how to treat charge transfer processes in this representation. As an example, the above method is applied to the proton-coupled electron transfer of a ubiquinol analog with phenoxyl radical in acetonitrile solvent. Ab initio free-energy surfaces are calculated as functions of R and V using the reference interaction site model self-consistent field method, the equilibrium points and the minimum free-energy crossing point are located in the (R,V) space, and then the kinetic isotope effects (KIEs) are evaluated approximately. The results suggest that a stiffer proton potential at the transition state may be responsible for unusual KIEs observed experimentally for related systems. PMID:17581070

  6. Efficient on-the-fly ab initio semiclassical method for computing time-resolved nonadiabatic electronic spectra with surface hopping or Ehrenfest dynamics

    We derive a somewhat crude, yet very efficient semiclassical approximation for computing nonadiabatic spectra. The resulting method, which is a generalization of the multiple-surface dephasing representation, includes quantum effects through interference of mixed quantum-classical trajectories and through quantum treatment of the collective electronic degree of freedom. The method requires very little computational effort beyond the fewest-switches surface hopping or Ehrenfest locally mean-field dynamics and is very easy to implement. The proposed approximation is tested by computing the absorption and time-resolved stimulated emission spectra of pyrazine using the four-dimensional three-surface model which allows for comparison with the numerically exact quantum spectra. As expected, the multiple-surface dephasing representation is not suitable for high-resolution linear spectra, yet it seems to capture all the important features of pump-probe spectra. Finally, the method is combined with on-the-fly ab initio evaluation of the electronic structure (i.e., energies, forces, electric-dipole, and nonadiabatic couplings) in order to compute fully dimensional nonadiabatic spectra of pyrazine without approximations inherent to analytical, including vibronic-coupling models. The Appendix provides derivations of perturbative expressions for linear and pump-probe spectra of arbitrary mixed states and for arbitrary laser pulse shapes

  7. Tunable electronic and magnetic properties of a MoS2 monolayer with vacancies under elastic planar strain: Ab initio study

    Salami, N.; Shokri, A. A.; Elahi, S. M.

    2016-03-01

    Electronic and magnetic properties of a molybdenum disulfide (MoS2) monolayer with some intrinsic and extrinsic vacancies are investigated using ab initio method in the presence of planar strain distributions. The calculations are carried out within the density functional theory (DFT) as implemented in SIESTA package. By using fully relaxed structures and applying a full spin-polarized description to the system, we concentrate on created magnetic moment due to the vacancies under different planar strains. The results show that the extrinsic MoS6 vacancy induces a net magnetic moment of 6.00 μB per supercell. Also, it is found that the pure MoS2 monolayer for the most cases does not show any magnetic properties under the planar strain. While the net magnetic moment of MoS2 monolayer with the vacancies enhances as the planar tensile strain is applied. The tunable magnetic moment of MoS2 monolayer may be utilized for the development of spintronic and flexible electronic nano-devices.

  8. Ab initio MRCI + Q study on potential energy curves and spectroscopic parameters of low-lying electronic states of CS+

    Carbon monosulfide molecular ion (CS+), which plays an important role in various research fields, has long been attracting much interest. Because of the unstable and transient nature of CS+, its electronic states have not been well investigated. In this paper, the electronic states of CS+ are studied by employing the internally contracted multireference configuration interaction method, and taking into account relativistic effects (scalar plus spin—orbit coupling). The spin—orbit coupling effects are considered via the state-interacting method with the full Breit—Pauli Hamiltonian. The potential energy curves of 18 Λ—S states correlated with the two lowest dissociation limits of CS+ molecular ion are calculated, and those of 10 lowest Ω states generated from the 6 lowest Λ—S states are also worked out. The spectroscopic constants of the bound states are evaluated, and they are in good agreement with available experimental results and theoretical values. With the aid of analysis of Λ—S composition of Ω states at different bond lengths, the avoided crossing phenomena in the electronic states of CS+ are illuminated. Finally, the single ionization spectra of CS (X1Σ+) populating the CS+(X2Σ+1/2, A2Π3/2, A2Π1/2, and B2Σ+1/2) states are simulated. The vertical ionization potentials for X2Σ+1/2, A2Π3/2, A2Π1/2, and B2Σ+1/2 states are calculated to be 11.257, 12.787, 12.827, and 15.860 eV, respectively, which are accurate compared with previous experimental results, within an error margin of 0.08 eV∼0.2 eV. (atomic and molecular physics)

  9. Hydrogen effect on electronic and magnetic properties of Cd1-xMnxTe: Ab initio study

    Larabi, A.; Merad, G.; Abdelaoui, I.; Sari, A.

    2016-07-01

    Hydrogen effect on electronic and magnetic properties of diluted magnetic semiconductor (DMS) Cd1-xMnxTe for x composition of 0.125 has been investigated using the projected augmented wave (PAW) based on density functional theory (DFT) formalism within the generalized gradient approximation (GGA). The results show that the Mn dopant is spin-polarized with magnetic moment of 4.189 μB per Mn atom at x≈0.125. The calculated formation energies indicate that the hydrogen is not stable in CdTe and the lowest energy position for H is at the Cd-Mn bond center in Cd0.875Mn0.125Te. We find also that the existence of interstitial hydrogen decreases the magnetic moment of Cd0.875Mn0.125Te diluted magnetic semiconductor. From the calculated density of state, we observed that the presence of hydrogen does not cause a change in electronic properties of Cd0.875Mn0.125Te.

  10. An ab initio study on electronic and magnetic properties of Cr, V doped Cd and Zn nitrides for spintronic applications

    Sirajuddeen, M. Mohamed Sheik; Banu, I. B. Shameem

    2016-05-01

    The half-metallic ferromagnetic property of Cr, V doped CdN and ZnN has been investigated by the electronic band structure calculations using Full Potential Linearized Augmented Plane Wave (FP-LAPW) method. The host compounds of CdN and ZnN were doped with Cr and V in the concentration of 37.5% to replace Cd and Zn atoms. The compounds CdN and ZnN doped with Cr are found to exhibit half-metallic ferromagnetism and the results are compared in GGA and GGA+U (Hubbard) method. In this present work, electronic band structure, density of states, magnetic properties and spin polarization were studied. The p-d hybridization in the doped transition metal-d bands and N-p bands that causes exchange splitting was discussed to bring out the differences in the half-metallic character of the doped compounds. The degree of half-metallic nature in terms of spin polarizations has been predicted for Cr-doped CdN and ZnN. The calculated magnetic moments for the doped compounds are found to increase with the increase in Hubbard potential U for Cr-doped compounds. The Cr-doped CdN and ZnN are found to exhibit direct band gap in spin down direction.

  11. Electronic Properties of the Zirconium Crystal with Vacancies and Dynamics of Vacancies: ab-initio Calculations and Molecular Dynamics

    V.O. Kharchenko

    2015-06-01

    Full Text Available Within this paper we have the studied structural and electronic properties of zirconium crystal with vacancies from the first principles. We have defined the optimal values for the lattice constants. The corresponding densities of states and energetic spectrum were calculated. These results gave a possibility to define the Fermi structure of the zirconium crystal with vacancies. In the framework of the molecular dynamics simulations we have studied the dynamics of the ensemble of periodically located vacancies in the zirconium crystal with an increase in temperature. We have analyzed the reconstruction of atomic structure and change in the total volume of the crystal with the temperature growth. The dependencies of the volume expansion coefficient for the pure zirconium without vacancies end zirconium crystal with different vacancies concentration on the temperature were studied.

  12. The energetic, electronic and magnetic structures of Fe2−xCoxVSn alloys: Ab-initio calculations

    Density Functional Theory (DFT) calculations of a series of the nonstoichiometric Fe2−xCoxVSn full Heusler alloy were carried out utilizing the full potential linearized augmented plane wave (FP-LAPW) method to investigate the electronic, energetic, and magnetic structures of the above systems. Unlike many concentration curves, increasing the cobalt concentration had a crucial effect on the spin polarization as it flattened at 100% at x=1.50, 1.75, and 2.00 where the half- metallic behavior was located with negative formation energy. Moreover, the total magnetic moment of the host material is found to increase with increasing Co concentration. Finally, the half metallic compounds found in some structures of this series might be useful in spintronic devices

  13. Ab initio MRSDCI study on the low-lying electronic states of the lithium chloride molecule (LiCl).

    Kurosaki, Yuzuru; Yokoyama, Keiichi

    2012-08-14

    Potential energy curves (PECs) for the low-lying states of the lithium chloride molecule (LiCl) have been calculated using the internally contracted multireference single- and double-excitation configuration interaction (MRSDCI) method with the aug-cc-PVnZ (AVnZ) and aug-cc-PCVnZ (ACVnZ) basis sets, where n = T, Q, and 5. First, we calculate PECs for 7 spin-orbit (SO)-free Λ-S states, X(1)Σ(+), A(1)Σ(+), (3)Σ(+), (1)Π, and (3)Π, and then obtain PECs for 13 SO Ω states, X0(+), A0(+), B0(+), 0(-)(I), 0(-)(II), 1(I), 1(II), 1(III), and 2, by diagonalizing the matrix of the electronic Hamiltonian plus the Breit-Pauli SO Hamiltonian. The MRSDCI calculations not including core orbital correlation through the single and double excitations are also performed with the AV5Z and ACV5Z basis sets. The Davidson corrections (Q0) are added to both the Λ-S and Ω state energies. Vibrational eigenstates for the obtained X(1)Σ(+) and X0(+) PECs are calculated by solving the time-independent Schrödinger equation with the grid method. Thus, the effects of basis set, core orbital correlation, and the Davidson correction on the X(1)Σ(+) and X0(+) PECs of LiCl are investigated by comparing the spectroscopic constants calculated from the PECs with one another and with experiment. It is confirmed that to accurately predict the spectroscopic constants we need to include core-electron correlation in the CI expansion and use the basis sets designed to describe core-valence correlation, i.e., ACVnZ. The SO PECs presented in this paper will be of help in the future study of diatomic alkali halide dynamics. PMID:22897271

  14. Ab initio studies of structural, electronic, optical, elastic and thermal properties of silver gallium dichalcogenides (AgGaX2: X = S, Se, Te)

    Graphical abstract: - Highlights: • FP-LAPW method has been used to compute the solid state properties of AgGaX2 (X = S, Se, Te). • Electronic and optical properties reported with recently developed mBJ potential. • Thermal expansion, heat capacity, Debye temperature, entropy and Grüneisen parameter were evaluated. • Hardness was calculated for the first time at different temperature and pressure. - Abstract: We have performed ab initio calculations for the structural, electronic, optical, elastic and thermal properties of the silver gallium dichalcogenides (AgGaX2: X = S, Se, Te). In this study, we have used the accurate full potential linearized augmented plane wave (FP-LAPW) method to find the equilibrium structural parameters and to compute the six elastic constants (C11, C12, C13, C33, C44 and C66). We have reported electronic and optical properties with the recently developed density functional theory of Tran and Blaha, and this theory is used along with the Wu-Cohen generalized gradient approximation (WC-GGA) for the exchange-correlation potential. Furthermore, optical features such as dielectric functions, refractive indices, extinction coefficient, optical reflectivity, absorption coefficients and optical conductivities were calculated for photon energies up to 40 eV. The thermodynamical properties such as thermal expansion, heat capacity, debye temperature, entropy, Grüneisen parameter and bulk modulus were calculated employing the quasi-harmonic Debye model at different temperatures (0–900 K) and pressures (0–8 GPa) and the silent results were interpreted. Hardness of the materials was calculated for the first time at different temperatures and pressures

  15. Structural, electronic, elastic and high-pressure properties of some alkaline-earth chalcogenides: An ab initio study

    The full-potential linearized augmented plane wave method (FP-LAPW) within the generalized gradient approximation (GGA) is used to calculate the electronic band structures and the total energies of BaS, CaSe and CaTe in NaCl and CsCl-type structures. The latter provide us with the ground states properties such as lattice parameter, bulk modulus and its pressure derivative, elastic constants and the structural phase stability of these compounds. The transition pressures at which these compounds undergo the structural phase transition from NaCl to CsCl phase are calculated. The energy band gaps and their volume dependence in NaCl and CsCl type-structures are investigated. The pressure and the volume at which band overlap metallization occurs are also determined. The ground state properties, the transition and metallization pressures (volumes) are found to agree with the experimental and other theoretical results. The elastic constants at equilibrium in both NaCl and CsCl structures are calculated and compared with the available theoretical results for CaSe, while for BaS and CaTe the elastic constants are not available

  16. Ab-initio investigation of structural, electronic and optical properties BSb compound in bulk and surface (110 states

    H A Badehian

    2015-07-01

    Full Text Available In recent work the structural, electronic and optical properties of BSb compound in bulk and surface (110 states have been studied. Calculations have been performed using Full-Potential Augmented Plane Wave (FP-LAPW method by WIEN2k code in Density Functional Theory (DFT framework. The structural properties of the bulk such as lattice constant, bulk module and elastic constants have been investigated using four different approximations. The band gap energy of the bulk and the (110 surface of BSb were obtained about 1.082 and 0.38 eV respectively. Moreover the surface energy, the work function, the surface relaxation, surface state and the band structure of BSb (110 were investigated using symmetric and stoichiometric 15 layers slabs with the vacuum of 20 Bohr. In addition, the real and imaginary parts of the dielectric function of the bulk and the BSb (110 slab were calculated and compared to each other. Our obtained results have a good agreement with the available results.

  17. Structural, electronic, magnetic and thermodynamic properties of full-Heusler compound Co{sub 2}VSi: Ab initio study

    Bentouaf, Ali, E-mail: lilo.btf@gmail.com [Département de Physique, Faculté des Sciences, Université de Hassiba Ben Bouali, Chlef 02000 (Algeria); Hassan, Fouad El Haj [Université Libanaise, Faculté des Sciences (I), Laboratoire de Physique et d' Electronique (LPE), Elhadath, Beirut (Lebanon); Condensed Matter Section, The Abdus Salam International Centre for Theoretical Physics (ICTP), Strada Costiera 11, 34014 Trieste (Italy)

    2015-05-01

    Density functional theory based on full-potential linearized augmented plane wave (FP LAPW) method is used to investigate the structural, electronic and magnetic properties of Co{sub 2}VSi Heusler alloys, with L2{sub 1} structure. It is shown that calculated lattice constants and spin magnetic moments using the general gradient approximation method are in good agreement with experimental values. We also presented the thermal effects using the quasi-harmonic Debye model, in which the lattice vibrations are taken into account. Temperature and pressure effects on the structural parameters, heat capacities, thermal expansion coefficient, and Debye temperatures are determined from the non-equilibrium Gibbs functions. - Highlights: • Our calculated total magnetic moment is 2.96 μB. • The quasi-harmonic Debye model has been used to predict the thermal properties. • The GGA method is a good tool to calculate the magnetic moment. • The total DOS is calculated for the majority and minority spin densities. • The d–d hybridization is essential for the formation of the gap at E{sub F}.

  18. Transmission electron microscopy and ab initio calculations to relate interfacial intermixing and the magnetism of core/shell nanoparticles

    Chi, C.-C.; Hsiao, C.-H.; Ouyang, Chuenhou, E-mail: houyang@mx.nthu.edu.tw [Materials Science and Engineering, National Tsing Hua University, Hsinchu, Taiwan (China); Skoropata, E.; Lierop, J. van [Department of Physics and Astronomy, University of Manitoba, Winnipeg, Manitoba R3T 2N2 (Canada)

    2015-05-07

    Significant efforts towards understanding bi-magnetic core-shell nanoparticles are underway currently as they provide a pathway towards properties unavailable with single-phased systems. Recently, we have demonstrated that the magnetism of γ-Fe2O3/CoO core-shell nanoparticles, in particular, at high temperatures, originates essentially from an interfacial doped iron-oxide layer that is formed by the migration of Co{sup 2+} from the CoO shell into the surface layers of the γ-Fe2O3 core [Skoropata et al., Phys. Rev. B 89, 024410 (2014)]. To examine directly the nature of the intermixed layer, we have used high-resolution transmission electron microscopy (HRTEM) and first-principles calculations to examine the impact of the core-shell intermixing at the atomic level. By analyzing the HRTEM images and energy dispersive spectra, the level and nature of intermixing was confirmed, mainly as doping of Co into the octahedral site vacancies of γ-Fe2O3. The average Co doping depths for different processing temperatures (150 °C and 235 °C) were 0.56 nm and 0.78 nm (determined to within 5% through simulation), respectively, establishing that the amount of core-shell intermixing can be altered purposefully with an appropriate change in synthesis conditions. Through first-principles calculations, we find that the intermixing phase of γ-Fe2O3 with Co doping is ferromagnetic, with even higher magnetization as compared to that of pure γ-Fe2O3. In addition, we show that Co doping into different octahedral sites can cause different magnetizations. This was reflected in a change in overall nanoparticle magnetization, where we observed a 25% reduction in magnetization for the 235 °C versus the 150 °C sample, despite a thicker intermixed layer.

  19. Ab initio calculations on the structural, mechanical, electronic, dynamic, and optical properties of semiconductor half-Heusler compound ZrPdSn

    The structural, mechanical, electronic, dynamic, and optical properties of the ZrPdSn compound crystallising into the MgAgAs structure are investigated by the ab initio calculations based on the density functional theory. The lattice constant, bulk modulus, and first derivative of bulk modulus were obtained by fitting the calculated total energy-atomic volume results to the Murnaghan equation of state. These results were compared to the previous data. The band structure and corresponding density of states (DOS) were also calculated and discussed. The elastic properties were calculated by using the stress-strain method, which shows that the MgAgAs phase of this compound is mechanically stable. The presented phonon dispersion curves and one-phonon DOS confirms that this compound is dynamically stable. In addition, the heat capacity, entropy, and free energy of ZrPdSn were calculated by using the phonon frequencies. Finally, the optical properties, such as dielectric function, reflectivity function, extinction coefficient, refractive index, and energy loss spectrum, were obtained under different pressures.

  20. Effect of N and Zr content on structure, electronic structure and properties of ZrBCN materials: An ab-initio study

    Atomic structure, electronic structure and properties of ZrBCN materials were studied using ab-initio calculations. We focus on the effect of N and Zr content and compare our results with the characteristics of samples prepared by reactive magnetron sputtering. We find that the materials are characterized by a mixture of covalent and metallic bonding. The metallic-to-covalent ratio is primarily controlled by the N content, and well correlated with measured electrical resistivity. Zr-N bonds have the highest preference to form out of all bonds in the ZrBCN system. Hard nanostructure forms at high Zr and low N content, containing (i) pure ZrN and (ii) (theoretically predicted and experimentally observed) solid solution close to ZrB0.50N0.50. The results allow one to tailor ZrBCN compositions which can combine different functional properties, such as high thermal stability, high hardness and electrical conductivity. - Highlights: • Resistivity of ZrBCN films of various compositions spans from 10−6 to > 107 Ωm. • Calculations show a mixture of metallic and covalent bonding controlled by [N]. • Zr-N bonds have the highest preference to form out of all bonds in the ZrBCN system. • Calculations explain the presence of two crystalline phases at high [Zr] and low [N]. • Results allow to tailor ZrBCN compositions combining different functional properties

  1. Ab initio calculations on the structural, mechanical, electronic, dynamic, and optical properties of semiconductor half-Heusler compound ZrPdSn

    Ciftci, Yasemin Oe. [Gazi Univ., Ankara (Turkey). Dept. of Physics; Coban, Cansu [Balikesir Univ. (Turkey). Dept. of Physics

    2016-05-01

    The structural, mechanical, electronic, dynamic, and optical properties of the ZrPdSn compound crystallising into the MgAgAs structure are investigated by the ab initio calculations based on the density functional theory. The lattice constant, bulk modulus, and first derivative of bulk modulus were obtained by fitting the calculated total energy-atomic volume results to the Murnaghan equation of state. These results were compared to the previous data. The band structure and corresponding density of states (DOS) were also calculated and discussed. The elastic properties were calculated by using the stress-strain method, which shows that the MgAgAs phase of this compound is mechanically stable. The presented phonon dispersion curves and one-phonon DOS confirms that this compound is dynamically stable. In addition, the heat capacity, entropy, and free energy of ZrPdSn were calculated by using the phonon frequencies. Finally, the optical properties, such as dielectric function, reflectivity function, extinction coefficient, refractive index, and energy loss spectrum, were obtained under different pressures.

  2. Effects of spin orbital coupling on atomic and electronic structures in Al2Cu and Al2Au crystal and liquid phases via ab initio molecular dynamics simulations

    Highlights: • The SOC effect affects the cohesion energy of crystal phase. • The effect of SOC was reduced due to random local atomic structures in liquids. • The local geometrical structures also affect the melting points. • Both SOC effect and local atomic structures are important for melting point difference. - Abstract: The origin of different melting points between Al2Cu and Al2Au has been studied using ab initio molecular dynamics simulations. Cohesive energy, electronic structures and structure information of both crystal and liquid phases have been analyzed. It is found that spin orbital coupling (SOC) plays an important role on the cohesive energy of crystal phase, consistent with the different melting points of these two alloys. Whereas, it seems that SOC has no effect on the formation energy and structure of liquid phase. Possible mechanism of reduced SOC effect at liquid phase is proposed. Our results are helpful to understand the glass formation ability difference between Al2Cu and Al2Au

  3. Changes in electronic, magnetic and bonding properties from Zr2FeH5 to Zr3FeH7 addressed from ab initio

    Matar, S. F.; Al Alam, A. F.; Gédéon, D.; Ouaini, N.

    2013-11-01

    Potential hydrogen storage ternaries Zr3FeH7 and Zr2FeH5, are studied from ab initio with the purpose of identifying changes in electronic structures and bonding properties. Cohesive energy trends: Ecoh. (ZrH2) > Ecoh. (Zr2FeH5) > Ecoh. (Zr3FeH7) > Ecoh. (hypothetic-FeH) indicate a progressive destabilization of the binary hydride ZrH2 through adjoined Fe so that Zr3FeH7 is found less cohesive than Zr2FeH5. From the energy volume equations of states EOS the volume increase upon hydriding the intermetallics leads to higher bulk moduli B0 explained by the Zr/Fe-H bonding. Fe-H bond in Zr2FeH5 leads to annihilate magnetic polarization on Fe whereas Fe magnetic moment develops in Zr3FeH7 identified as ferromagnetic in the ground state. These differences in magnetic behaviors are due to the weakly ferromagnetic Fe largely affected by lattice environment, as opposed to strongly ferromagnetic Co. Hydrogenation of the binary intermetallics weakens the inter-metal bonding and favors the metal-hydrogen bonds leading to more cohesive hydrides as with respect to the pristine binaries. Charge analyses point to covalent like Fe versus ionic Zr and hydrogen charges ranging from covalent H-0.27 to more ionic H-0.5.

  4. HfO_2and ZrO2 : Comparison of Structures and Thermodynamic and Electronic Properties Based on Ab Initio Calculations and Experiment

    Demkov, Alexander A.; Navrotsky, Alexandra

    2001-03-01

    The International Technology Roadmap for Semiconductors (ITRS) predicts that the strategy of scaling complementary metal-oxide-semiconductor (CMOS) devices will come to an abrupt end around the year 2012. The main reason for this will be the unacceptably high leakage current through the silicon dioxide gate with a thickness below 20 ÅFinding a gate insulator alternative to SiO2 has proven to be far from trivial. Hafnium and zirconium dioxides and silicates have been recently considered as gate dielectrics with intermediate dielectric constants. Hafnia and ziconia are important ceramic materials as well, and their phase relations are rather well studied. There is also interest in hafnia as a constituent of ceramic waste forms for plutonium, based on its refractory nature and high neutron absorption cross section. We use a combination of the ab-initio calculations and calorimetry to investigate thermodynamic and electronic properties of hafnia and zirconia. We describe the cubic to tetragonal phase transition in the fluorite structure by computing the total energy surface for zone-edge distortions correct to fourth order in the soft-mode displacement with the strain coupling renormalization included. We compare the two materials using some simple chemical concepts.

  5. Structural, electronic, optical and thermodynamic properties of cubic REGa{sub 3} (RE = Sc or Lu) compounds: Ab initio study

    Murtaza, G., E-mail: murtaza@icp.edu.pk [Materials Modeling Laboratory, Department of Physics, Islamia College Peshawar (Pakistan); Gupta, S.K. [Department of Physics, Michigan Technological University, Houghton, MI 49931 (United States); Seddik, T. [Laboratoire de Physique Quantique et de Modélisation Mathématique, Université de Mascara, 29000 Mascara (Algeria); Khenata, R., E-mail: khenata_rabah@yahoo.fr [Laboratoire de Physique Quantique et de Modélisation Mathématique, Université de Mascara, 29000 Mascara (Algeria); Alahmed, Z.A. [Department of Physics and Astronomy, College of Science, King Saud University, Riyadh 11451 (Saudi Arabia); Ahmed, R. [Department of Physics, Faculty of Science, Universiti Teknologi Malaysia, UTM Skudai, 81310 Johor (Malaysia); Khachai, H. [Physics Department, Djillali Liabes University of Sidi Bel-Abbes (Algeria); Jha, P.K. [Department of Physics, Maharaja Krishnakumarsinhji Bhavnagar University, Bhavnagar 364001 (India); Bin Omran, S. [Department of Physics and Astronomy, College of Science, King Saud University, Riyadh 11451 (Saudi Arabia)

    2014-06-01

    Highlights: • REGa{sub 3} (RE = Sc or Lu) compounds are mechanical stabile. • Both ScGa{sub 3} and LuGa{sub 3} exhibit metallic behavior just like other REGa{sub 3} compounds. • Melting temperature T{sub m} (K) for ScGa{sub 3} and LuGa{sub 3} are 1244.2 and 1143.8. • High absorption observed in the visible energy region. • The present study would be helpful for future experimental/theoretical explorations. - Abstract: Structural, elastic, optoelectronic and thermodynamic properties of REGa{sub 3} (RE = Sc and Lu) compounds have been studied self consistently by employing state of the art full potential (FP) linearized (L) approach of augmented plane wave (APW) plus local orbitals method. Calculations were executed at the level of Perdew–Burke and Ernzerhof (PBE) parameterized generalized gradient approximation (GGA) for exchange correlation functional in addition to modified Becke–Johnson (mBJ) potential. Our obtained results of lattice parameters show reasonable agreement to the previously reported experimental and other theoretical studies. Analysis of the calculated band structure of ScGa{sub 3} and LuGa{sub 3} compounds demonstrates their metallic character. Moreover, a positive value of calculated Cauchy pressure, in addition to reflecting their ductile nature, endorses their metallic character as well. To understand optical behavior calculations related to the important optical parameters; real and imaginary parts of the dielectric function, reflectivity R(ω), refractive index n(ω) and electron energy-loss function L(ω) have also been performed. In the present work, thermodynamically properties are also investigated by employing lattice vibrations integrated in quasi harmonic Debye model. Obtained results of volume, heat capacity and Debye temperature as a function of temperature for both compounds, at different values of pressure, are found to be consistent. The calculated value of melting temperature for both compounds (ScGa{sub 3} and Lu

  6. Determinação da estrutura molecular do ciclooctano por métodos ab initio e difração de elétrons na fase gasosa Molecular structure determination of cyclootane by ab initio and electron diffraction methods in the gas phase

    Wagner B. De Almeida

    2000-10-01

    Full Text Available The determination of the molecular structure of molecules is of fundamental importance in chemistry. X-rays and electron diffraction methods constitute in important tools for the elucidation of the molecular structure of systems in the solid state and gas phase, respectively. The use of quantum mechanical molecular orbital ab initio methods offer an alternative for conformational analysis studies. Comparison between theoretical results and those obtained experimentally in the gas phase can make a significant contribution for an unambiguous determination of the geometrical parameters. In this article the determination of the molecular structure of the cyclooctane molecule by electron diffraction in the gas phase and ab initio calculations will be addressed, providing an example of a comparative analysis of theoretical and experimental predictions.

  7. Electron capture dissociation and drift tube ion mobility-mass spectrometry coupled with site directed mutations provide insights into the conformational diversity of a metamorphic protein

    Harvey, Sophie R.; Porrini, Massimiliano; Tyler, Robert C.; MacPhee, Cait E.; Volkman, Brian F.; Barran, Perdita E.

    2015-01-01

    Ion mobility mass spectrometry can be combined with data from top-down sequencing to discern adopted conformations of proteins in the absence of solvent. This multi-technique approach has particular applicability for conformationally dynamic systems. Previously, we demonstrated the use of drift tube ion mobility-mass spectrometry (DT IM-MS) and electron capture dissociation (ECD) to study the metamorphic protein lymphotactin (Ltn). Ltn exists in equilibrium between distinct monomeric (Ltn10) ...

  8. An ab initio study on the electronic structures of the solid/liquid interface between TiB2 (0 0 0 1) surface and Al melts

    Highlights: • Interfacial electronic structures between Al melts and TiB2 surface are investigated. • The Al ordered layer on TiB2 surfaces results from different covalent hybridizations. • The 3d(Ti)–3p(Al) hybridization supports the continuous growth of Al layers. • The weak bonding at the B-terminated interface restricts the structural order. - Abstract: Crystallographic match working as the conventional criterion for heterogeneous nucleation encounters problems when explaining the refinement mechanism of Al melts inoculated by Al–Ti–B master alloys. To reveal how the solid–liquid interaction determines the interfacial structure evolution, we use ab initio simulation to investigate the interfacial electronic structures between Al melts and TiB2 (0 0 0 1) surfaces with Ti and B terminations, respectively. The formation of the first ordered Al layer on two TiB2 surfaces results from different types of covalent hybridizations, which influences the bonding states of further stacking Al atoms and the extension of ordered Al layers into the liquid during the early stage of heterogeneous nucleation. In the Ti-terminated interface, the 3d(Ti)–3p(Al) hybridization leads to the first Al layer with strong covalent bonding, which induces the corresponding 3p(Al)–3p(Al) hybridization between further stacking Al layers to guarantee the extension of ordered structure. However, the 2s(B)–3s(Al) and 2p(B)–2p(Al) hybridizations between the B-terminated surface and the first Al layer are too weak to induce strong bonding between the further stacking Al atoms, leading to the restricted interfacial structural order on the B-terminated TiB2 substrate

  9. Electronic structure and mechanical properties of ternary ZrTaN alloys studied by ab initio calculations and thin-film growth experiments

    Abadias, G.; Kanoun, M. B.; Goumri-Said, S.; Koutsokeras, L.; Dub, S. N.; Djemia, Ph.

    2014-10-01

    The structure, phase stability, and mechanical properties of ternary alloys of the Zr-Ta-N system are investigated by combining thin-film growth and ab initio calculations. Zr1-xTaxN films with 0≤x≤1 were deposited by reactive magnetron cosputtering in Ar +N2 plasma discharge and their structural properties characterized by x-ray diffraction. We considered both ordered and disordered alloys, using supercells and special quasirandom structure approaches, to account for different possible metal atom distributions on the cation sublattice. Density functional theory within the generalized gradient approximation was employed to calculate the electronic structure as well as predict the evolution of the lattice parameter and key mechanical properties, including single-crystal elastic constants and polycrystalline elastic moduli, of ternary Zr1-xTaxN compounds with cubic rocksalt structure. These calculated values are compared with experimental data from thin-film measurements using Brillouin light scattering and nanoindentation tests. We also study the validity of Vegard's empirical rule and the effect of growth-dependent stresses on the lattice parameter. The thermal stability of these Zr1-xTaxN films is also studied, based on their structural and mechanical response upon vacuum annealing at 850 °C for 3 h. Our findings demonstrate that Zr1-xTaxN alloys with Ta fraction 0.51⩽x⩽0.78 exhibit enhanced toughness, while retaining high hardness ˜30 GPa, as a result of increased valence electron concentration and phase stability tuning. Calculations performed for disordered or ordered structures both lead to the same conclusion regarding the mechanical behavior of these nitride alloys, in agreement with recent literature findings [H. Kindlund, D. G. Sangiovanni, L. Martinez-de-Olcoz, J. Lu, J. Jensen, J. Birch, I. Petrov, J. E. Greene, V. Chirita, and L. Hultman, APL Materials 1, 042104 (2013), 10.1063/1.4822440].

  10. Structural, electronic and optical properties of pure and Ni2+-doped CdI2 layered crystals as explored by ab initio and crystal field calculations

    Influence of impurity Ni2+ ions on optical absorption spectra of layered CdI2 single crystals has been considered for localized level of doping. Optical properties of CdI2:Ni2+ crystals were modeled using two independent approaches: (i) DFT-based ab initio calculations and (ii) semi-empirical crystal field theory. The former method allowed for locating the Ni2+ 3d states with respect to the host's band structure, providing a link between the properties of impurity and host itself. The latter method allowed for calculations of crystal field splitting of the Ni2+ LS terms, giving an opportunity to assign the main bands in the absorption spectrum of the doped crystal. To increase accuracy in calculating the point charge contribution to the crystal field parameters (CFP), contributions of all crystal lattice ions located at a distance of up to 72.999 A from the Ni ion were included into the crystal lattice sums. The crystal field Hamiltonian was diagonalized in the space of 25 wave functions of the spin-triplet terms 3F, 3P and the spin-singlet terms 1S, 1D, 1G of the 3d8 electron configuration of Ni2+ ion. Additional calculations of the band structure and optical functions were performed to reveal the structure of the energy bands, their role in the formation of optical properties of this system in the overlapping impurity-ligand effects. Electron density distribution in the space between atoms before and after doping was compared; hybridization of the Ni 3d states with iodine 5p states was demonstrated. The role of the crystal anisotropy in the observed effects is discussed.

  11. The electronic and chemical structure of the a-B3CO0.5:Hy-to-metal interface from photoemission spectroscopy: implications for Schottky barrier heights.

    Driver, M Sky; Paquette, Michelle M; Karki, S; Nordell, B J; Caruso, A N

    2012-11-01

    The electronic and chemical structure of the metal-to-semiconductor interface was studied by photoemission spectroscopy for evaporated Cr, Ti, Al and Cu overlayers on sputter-cleaned as-deposited and thermally treated thin films of amorphous hydrogenated boron carbide (a-B(x)C:H(y)) grown by plasma-enhanced chemical vapor deposition. The films were found to contain ~10% oxygen in the bulk and to have approximate bulk stoichiometries of a-B(3)CO(0.5):H(y). Measured work functions of 4.7/4.5 eV and valence band maxima to Fermi level energy gaps of 0.80/0.66 eV for the films (as-deposited/thermally treated) led to predicted Schottky barrier heights of 1.0/0.7 eV for Cr, 1.2/0.9 eV for Ti, 1.2/0.9 eV for Al, and 0.9/0.6 eV for Cu. The Cr interface was found to contain a thick partial metal oxide layer, dominated by the wide-bandgap semiconductor Cr(2)O(3), expected to lead to an increased Schottky barrier at the junction and the formation of a space-charge region in the a-B(3)CO(0.5):H (y) layer. Analysis of the Ti interface revealed a thick layer of metal oxide, comprising metallic TiO and Ti (2)O (3), expected to decrease the barrier height. A thinner, insulating Al(2)O(3) layer was observed at the Al-to-a-B(3)CO(0.5):H(y) interface, expected to lead to tunnel junction behavior. Finally, no metal oxides or other new chemical species were evident at the Cu-to-a-B(3)CO(0.5):H(y) interface in either the core level or valence band photoemission spectra, wherein characteristic metallic Cu features were observed at very thin overlayer coverages. These results highlight the importance of thin-film bulk oxygen content on the metal-to-semiconductor junction character as well as the use of Cu as a potential Ohmic contact material for amorphous hydrogenated boron carbide semiconductor devices such as high-efficiency direct-conversion solid-state neutron detectors. PMID:22976833

  12. The electronic and chemical structure of the a-B3CO0.5:Hy-to-metal interface from photoemission spectroscopy: implications for Schottky barrier heights

    The electronic and chemical structure of the metal-to-semiconductor interface was studied by photoemission spectroscopy for evaporated Cr, Ti, Al and Cu overlayers on sputter-cleaned as-deposited and thermally treated thin films of amorphous hydrogenated boron carbide (a-BxC:Hy) grown by plasma-enhanced chemical vapor deposition. The films were found to contain ∼10% oxygen in the bulk and to have approximate bulk stoichiometries of a-B3CO0.5:Hy. Measured work functions of 4.7/4.5 eV and valence band maxima to Fermi level energy gaps of 0.80/0.66 eV for the films (as-deposited/thermally treated) led to predicted Schottky barrier heights of 1.0/0.7 eV for Cr, 1.2/0.9 eV for Ti, 1.2/0.9 eV for Al, and 0.9/0.6 eV for Cu. The Cr interface was found to contain a thick partial metal oxide layer, dominated by the wide-bandgap semiconductor Cr2O3, expected to lead to an increased Schottky barrier at the junction and the formation of a space-charge region in the a-B3CO0.5:H y layer. Analysis of the Ti interface revealed a thick layer of metal oxide, comprising metallic TiO and Ti 2O 3, expected to decrease the barrier height. A thinner, insulating Al2O3 layer was observed at the Al-to-a-B3CO0.5:Hy interface, expected to lead to tunnel junction behavior. Finally, no metal oxides or other new chemical species were evident at the Cu-to-a-B3CO0.5:Hy interface in either the core level or valence band photoemission spectra, wherein characteristic metallic Cu features were observed at very thin overlayer coverages. These results highlight the importance of thin-film bulk oxygen content on the metal-to-semiconductor junction character as well as the use of Cu as a potential Ohmic contact material for amorphous hydrogenated boron carbide semiconductor devices such as high-efficiency direct-conversion solid-state neutron detectors.

  13. Development of a test system for the analysis of the read-out electronic cabling for the CMS drift tube chambers

    A test system has been developed for the analysis of the read-out electronics cabling for the CMS drift tube chambers. The read-out electronics will be placed inside some aluminium boxes, so-called Minicrates, which are going to be produced soon at CIEMAT. Due to the difficulty of detecting and repairing errors in the cables once they have been installed and recalling also to the large number of Minicrates that are going to be produced, it was decided to design and develop a test system for testing the cabling before its installation. (Author)

  14. Size effects on the structural, electronic, and optical properties of (5,0) finite-length carbon nanotube: An ab-initio electronic structure study

    Tarighi Ahmadpour, Mahdi; Hashemifar, S. Javad; Rostamnejadi, Ali

    2016-07-01

    We use density functional computations to study the zero temperature structural, electronic, magnetic, and optical properties of (5,0) finite carbon nanotubes (FCNT), with length in the range of 4-44 Å. It is found that the structural and electronic properties of (5,0) FCNTs, in the ground state, converge at a length of about 30 Å, while the excited state properties exhibit long-range edge effects. We discuss that curvature effects enhance energy gap of FCNTs, in contrast to the known trend in the periodic limit. It is seen that compensation of curvature effects in two special small sizes may give rise to spontaneous magnetization. The obtained cohesive energies provide some insights into the effects of environment on the growth of FCNTs. The second-order difference of the total energies reveals an important magic size of about 15 Å. The optical and dynamical magnetic responses of the FCNTs to polarized electromagnetic pulses are studied by time dependent density functional theory. The results show that the static and dynamic magnetic properties mainly come from the edge carbon atoms. The optical absorption properties are described in terms of local field effects and characterized by Casida linear response method.

  15. Theoretical description of electronically excited vinylidene up to 10 eV: First high level ab initio study of singlet valence and Rydberg states

    Boyé-Péronne, Séverine; Gauyacq, Dolores [Institut des Sciences Moléculaires d’Orsay, UMR 8214, CNRS and Université Paris-Sud, Bât. 210, F-91405 Orsay Cedex (France); Liévin, Jacques, E-mail: jlievin@ulb.ac.be [Service de Chimie Quantique et Photophysique, Université Libre de Bruxelles, Cpi 160/09, 50 Av. F.D. Roosevelt, B-1050 Bruxelles (Belgium)

    2014-11-07

    The first quantitative description of the Rydberg and valence singlet electronic states of vinylidene lying in the 0–10 eV region is performed by using large scale ab initio calculations. A deep analysis of Rydberg-valence interactions has been achieved thanks to the comprehensive information contained in the accurate Multi-Reference Configuration Interaction wavefunctions and an original population analysis highlighting the respective role played by orbital and state mixing in such interactions. The present theoretical approach is thus adequate for dealing with larger than diatomic Rydberg systems. The nine lowest singlet valence states have been optimized. Among them, some are involved in strong Rydberg-valence interactions in the region of the Rydberg state equilibrium geometry. The Rydberg states of vinylidene present a great similarity with the acetylene isomer, concerning their quantum defects and Rydberg molecular orbital character. As in acetylene, strong s-d mixing is revealed in the n = 3 s-d supercomplex. Nevertheless, unlike in acetylene, the close-energy of the two vinylidene ionic cores {sup 2}A{sub 1} and {sup 2}B{sub 1} results into two overlapped Rydberg series. These Rydberg series exhibit local perturbations when an accidental degeneracy occurs between them and results in avoided crossings. In addition, some Δl = 1 (s-p and p-d) mixings arise for some Rydberg states and are rationalized in term of electrostatic interaction from the electric dipole moment of the ionic core. The strongest dipole moment of the {sup 2}B{sub 1} cationic state also stabilizes the lowest members of the n = 3 Rydberg series converging to this excited state, as compared to the adjacent series converging toward the {sup 2}A{sub 1} ionic ground state. The overall energies of vinylidene Rydberg states lie above their acetylene counterpart. Finally, predictions for optical transitions in singlet vinylidene are suggested for further experimental spectroscopic

  16. Surface-induced alteration of adsorbate electronic structure and intramolecular vibrational coupling: The vibrational spectrum of 2-propoxide on Mo(110) as determined by [ital ab] [ital initio] calculations and experiments

    Uvdal, P. (MAX-Chemistry, Department of Chemistry, Box 124, Lund University, S-22100 Lund (Sweden)); MacKerell, A.D. Jr. (Department of Pharmaceutical Sciences, School of Pharmacy, University of Maryland at Baltimore, Baltimore, Maryland 21201 (United States)); Wiegand, B.C.; Friend, C.M. (Department of Chemistry, Harvard University, Cambridge, Massachusetts 02138 (United States))

    1995-03-15

    Interactions with the molybdenum surface have a strong influence on the vibrational spectrum of 2-propoxide on Mo(110). Using [ital ab] [ital initio] electronic-structure calculations the vibrational spectrum of the adsorbed 2-propoxide is determined. All major effects, experimentally observed by electron-energy-loss spectroscopy, are well reproduced by the calculation. Kinematic effects do not explain the observed changes. Calculations indicate that the changes in vibrational spectra are due to alterations of the intramolecular potential function and charge redistribution upon binding to the Mo.

  17. Experimental and ab Initio Study of Catena(bis(μ2-iodo)-6-methylquinoline-copper(I)) under Pressure: Synthesis, Crystal Structure, Electronic, and Luminescence Properties.

    Aguirrechu-Comerón, Amagoia; Hernández-Molina, Rita; Rodríguez-Hernández, Plácida; Muñoz, Alfonso; Rodríguez-Mendoza, Ulises R; Lavín, Vı́ctor; Angel, Ross J; Gonzalez-Platas, Javier

    2016-08-01

    Copper(I) iodine compounds can exhibit interesting mechanochromic and thermochromic luminescent properties with important technological applications. We report the synthesis and structure determination by X-ray diffraction of a new polymeric staircase copper(I) iodine compound catena(bis(μ2-iodo)-6-methylquinoline-copper(I), [C10H9CuIN]. The structure is composed of isolated polymeric staircase chains of copper-iodine coordinated to organic ligands through Cu-N bonds. High pressure X-ray diffraction to 6.45 GPa shows that the material is soft, with a bulk modulus K0 = 10.2(2)GPa and a first derivative K'0 = 8.1(3), typical for organometallic compounds. The unit-cell compression is very anisotropic with the stiffest direction [302] arising from a combination of the stiff CuI ladders and the shear of the planar quinolone ligands over one another. Full structure refinements at elevated pressures show that pressures reduce the Cu···Cu distances in the compound. This effect is detected in luminescence spectra with the appearance of four sub-bands at 515, 600, 647, and 712 nm above 3.5 GPa. Red-shifts are observed, and they are tentatively associated with interactions between copper(I) ions due to the shortening of the Cu···Cu distances induced by pressure, below twice the van der Waals limit (2.8 Å). Additionally, ab initio simulations were performed, and they confirmed the structure and the results obtained experimentally for the equation of state. The simulation allowed the band structure and the electronic density of states of this copper(I) iodine complex to be determined. In particular, the band gap decreases slowly with pressure in a quadratic way with dEg/dP = -0.011 eV/GPa and d(2)Eg/dP(2) = 0.001 eV/GPa(2). PMID:27429246

  18. Ab initio study of MoS2 nanotube bundles

    Verstraete, Matthieu; Charlier, Jean-Christophe

    2003-07-01

    Recently, the synthesis of a new phase of MoS2I1/3 stoichiometry was reported [M. Remskar, A. Mrzel, Z. Skraba, A. Jesih, M. Ceh, J. Demšar, P. Stadelmann, F. Lévy, and D. Mihailovic, Science 292, 479 (2001)]. Electron microscope images and diffraction data were interpreted to indicate bundles of sub-nanometer-diameter single-wall MoS2 nanotubes. After experimental characterization, the structure was attributed to an assembly of “armchair” nanotubes with interstitial iodine. Using first-principles total-energy calculations, bundles of MoS2 nanotubes with different topologies and stoichiometries are investigated. All of the systems are strongly metallic. Configurations with “zigzag” structures are found to be more stable energetically than the “armchair” ones, though all of the structures have similar stabilities. After relaxation, there remain several candidates which give a lattice parameter in relative agreement with experiment. Further, spin-polarized calculations indicate that a structure with armchair tubes iodine atoms in their center acquires a very large spontaneous magnetic moment of 12μB, while the other structures are nonmagnetic. Our ab initio calculations show that in most of the other structures, the tubes are very strongly bound together, and that the compounds should be considered as a crystal, rather than as a bundle of tubes in the habitual sense.

  19. AB(1∑,J)+C(S1l1i1)→AB(1∑,J')+C(S1l1j1')+C(S2l2j2')中电子传能与转动传能的量子干涉%Quantum interference on the electronic and rotational energy transfer of AB(1∑,J)+C(S1l1i1)→AB(1∑,J')+C(S1l1j1')+C(S2l2j2')

    李永庆; 杨伟; 李健; 马凤才

    2007-01-01

    As a further study theoretically the electronic quantum interference on the electronic and rotational energy transfer of AB(1∑,J)+C(S1l1i1)→AB(1∑,J')+C(S1l1j1')+C(S2l2j2'),a theoretically model is presented,This theoretical model is important to understand and perform the kind of experiment.based on thetime dependent first order Born approximation,taking into account the Lennard-Jones interaction potential.The interference angle,which measures the degree of the interference,is derived.The type of the complete interference is discussed.The ratio of the probability between the case of the spin-orbit changed and the case of the spin-orbit unchanged.%本文为了进一步在理论上对AB(1∑,J)+C(S1l1i1)→AB(1∑,J')+C(S1l1j1')+C(S2l2j2')的转动传能量子干涉进行研究,提出了理论模型,此模型对理解争进行实验是非常重要的.在舍时一级波恩近似的基础上.考虑各向异性相互作用势,推导出衡量干涉程度的干涉角,并讨论完全干涉的情况,得到影响几率比的因素.

  20. Ab initio and Monte Carlo investigations of structural, electronic and magnetic properties of new ferromagnetic Heusler alloys with high Curie temperatures

    Dannenberg, Antje

    2011-08-30

    The mechanism which causes many of the unusual thermomechanical properties of martensitic alloys, as for example, superelasticity and the shape-memory effect, is the martensitic transformation. The prototype ferromagnetic shape memory alloy (FSMA) is Ni{sub 2}MnGa. But a technological breakthrough is missing due to its poor ductility and low operation temperatures. The goal of this thesis is the proposal of new FSMA appropriate for future technological applications. I focus on X{sub 2}YZ Heusler alloys which are mainly based on Mn, Fe, Co, and Ni for the X and Y sites and Z=Ga or Zn. The big challenge of this work is to find material classes which combine the unique magnetomechanical properties of FSMA which are large recoverable magnetostrictive strains, high magnetocrystalline anisotropy energy, and highly mobile twin boundaries with transformation temperatures clearly above room temperature and a reduced brittleness. Such a study, providing material classes which from a theoretical point of view are promising candidates for future FSMA, will help the experimental physicists to select interesting subgroups in the vast number of possible chemical compositions of X{sub 2}YZ Heusler alloys. I have systematically varied the composition in the new Heusler alloys in order to find trends indicating generic tendencies of the material properties, for instance, as a function of the valence electron concentration e/a. A main feature of this thesis is the attempt to find the origin of the competing structural ordering tendencies between conventional X{sub 2}YZ and inverse (XY)XZ Heusler structures which are observed for all systems investigated. In the first part of this work the accuracy and predictive power of ab initio and Monte Carlo simulations is demonstrated by reproducing the experimental phase diagram of Ni-Mn-(Ga,In,Sn,Sb). The linear increasing and decreasing slopes of T{sub M} and T{sub C} can be reproduced by total and free energy calculations and the analysis

  1. Test and Analysis of Tube Component of Electron Beam Machine (EBM) 350 keV/10 m A

    Tube component is the one of the local component that is designed and constructed using local materials in the Center of Advanced Technology Research and Development, and used mainly for vacuum chamber of EBM vacuum system. Gas load, product gases from out gassing process, permeation, evaporation and leakage, are factors that can affect the vacuum level of the vacuum chamber. By baking out the vacuum chamber, the releasing process from inside and wall surface will be faster, so that the out gassing and permeation rate will increase. By applying baked out process the tube having better vacuum performance were obtained. From the calculation results for the vacuum level chamber having volume of 9,859 liter and surface area of 4004,45 cm2, without baking out the out gassing rate (QD) was 4,644 x 10-6 Torr liter/sec., permeation (QP) was 4,923 x 10-6 Torr liter/sec., leakage (QL) was 1,691 x 10-9 Torr liter/sec, gas load (QG) was 9,568 x 10-6 Torr liter/sec. By baking out at 104,3 oC we obtained (QD) 2,276 x 10-5 Torr liter/sec, (QP) 1,831 x 10-5 Torr liter/sec, (QL) 3,161 x 10-9 Torr liter/sec, and (QG) 4,108 x 10-5 Torr liter/sec. The experimental results indicated that the final vacuum level which can be obtained the tube component without baking out was 3.375 x 10-6 Torr in 5.33 hours, and with baking out at 104,3 oC the vacuum level was 2,25 x 10-6 Torr in 4,25 hours. Whereas the experimental results of vacuum components in EBM system to be obtained the vacuum were 3,1 x 10-6 mbar (2,33.10-6 Torr). Those result indicated that the tube components fulfill the requirement to be used for the vacuum chamber component in the vacuum system of EBM. (author)

  2. CRL X-RAY TUBE

    Kolchevsky, N. N.; Petrov, P. V.

    2015-01-01

    A novel types of X-ray tubes with refractive lenses are proposed. CRL-R X-ray tube consists of Compound Refractive Lens- CRL and Reflection X-ray tube. CRL acts as X-ray window. CRL-T X-ray consists of CRL and Transmission X-ray tube. CRL acts as target for electron beam. CRL refractive lens acts as filter, collimator, waveguide and focusing lens. Properties and construction of the CRL X-ray tube are discussed.

  3. Magnetism and metal insulator transition in FeSi and FeGe. Ab Initio investigations of the electronic structure; Magnetismus und Metall-Isolator-Uebergang in FeSi und FeGe. Ab-initio-Untersuchungen der elektronischen Struktur

    Neef, Matthias

    2007-03-19

    Aim of this thesis was to reach by a systematic study of different ab initio procedures an improved description of the electronic properties of FeSi and FeGe. Central result is the itinerant description of FeSi as a semiconductor in the neighbourhood of a ferromagnetic instability. The regardment of the nonlocal exchange in the effective one-particle approximation leads to a metastable magnetic state scarcely above the magnetic ground state. The application of the hybrid functional leads to a 1st order metal-isolator transition for large lattice parameters: FeSi transforms at increasement of the lattice parameter from an unmagnetic isolator to a magnetic metal. A similar behavior is found in the isostructural compound FeGe. The two systems FeSi and FeGe were systematically and detailedly analyzed by means of ab initio procedures. Thereby the structural, electronic, and magnetic properties were studied with DFT and HF calculations. Both calculations with spin polarization and without spin polarization were performed.

  4. Comparative study of tight-binding and ab initio electronic structure calculations focused on magnetic anisotropy in ordered CoPt alloy

    Zemen, J.; Mašek, J.; Kučera, J.; Mol, J. A.; Motloch, P.; Jungwirth, T.

    2014-04-01

    An empirical multiorbital (spd) tight binding (TB) model including magnetism and spin-orbit coupling is applied to calculations of magnetic anisotropy energy (MAE) in CoPt L10 structure. A realistic Slater-Koster parametrisation for single-element transition metals is adapted for the ordered binary alloy. Spin magnetic moment and density of states are calculated using a full-potential linearised augmented plane-wave (LAPW) ab initio method and our TB code with different variants of the interatomic parameters. Detailed mutual comparison of this data allows for determination of a subset of the compound TB parameters tuning of which improves the agreement of the TB and LAPW results. MAE calculated as a function of band filling using the refined parameters is in broad agreement with ab initio data for all valence states and in quantitative agreement with ab initio and experimental data for the natural band filling. Our work provides a practical basis for further studies of relativistic magnetotransport anisotropies by means of local Green's function formalism which is directly compatible with our TB approach.

  5. Optimization of the operating condition of the accelerating tube for the high voltage electron microscope equipped with the field emission gun

    Numerical calculations have been conducted on the electron optical characteristics of the accelerating tube (AT) for the high voltage electron microscope (HVEM) equipped with the field emission gun (FEG). The emitted electrons are firstly accelerated to V0 by the FEG and finally to Va by the AT which consists of 34 stages of accelerating electrodes with an inner diameter of 33 mm and has an overall length of 1423 mm. The AT is treated as a thick electrostatic accelerating lens. Several electron optical problems arising from a combination of the AT with the FEG are studied. In order to reduce an unfavorable aberration effect of the AT-lens, the beam crossover must be brought to a position near the entrance plane of the AT. This can be done by a transfer lens which is placed between the FEG and the AT. The introduction of a partial retarding field in the AT is also very effective for a flexible operation of the FEG system without serious aberration effects of the AT-lens. (orig.)

  6. Molecular dynamics simulations of electron and ion beam irradiation of multiwalled carbon nanotubes: The effects on failure by inner tube sliding

    Irradiation of nanotube structures with electron and ion beams has been used to produce functionalized nanotubes and fundamentally new structures, including junctions. Here, we build on previous studies to investigate the low-energy electron and ion (Ar and CF3) beam irradiation of triple-walled carbon nanotubes that consist entirely of either chiral or armchair tubes. Effective incident energies of 50 eV/ion and 50 keV/electron are considered. The approach is classical molecular dynamic simulations using reactive empirical bond-order potentials and the primary knock-on atom approach to model the effects of electron irradiation. The results indicate that these various irradiation processes produce local damage to the nanotubes that includes crosslinking, that the degree of damage depends to some degree on the chirality of the nanotubes, and that the radial distribution of crosslinks depends significantly on the irradiating particle. Importantly, the effect of these crosslinks, and their radial distribution along the circumference of the nanotube, on the tendency of multiwalled nanotubes to fail by the sword-in-sheath mechanism is examined

  7. Crystallographic measurement of the β to α phase transformation and δ-hydride precipitation in a laser-welded Zircaloy-2 tube by electron backscattering diffraction

    Crystallographic measurement of the β to α phase transformation and δ-hydride precipitation in a laser-welded Zircaloy-2 ferrule tube were carried out using an electron backscattering diffraction pattern (EBSP). A basket-weave structure with sub-micron lath width caused by quenching from the β to α phase was observed in the heat-affected and fusion zones, and mainly showed a grain boundary misorientation angle of 60 deg. with an rotation axis. This result is consistent with the Burgers orientation relationship of {1 1 0}β//(0 0 0 1)α and β//α for the β to α phase transformation. The texture of the quenched α' phase was strongly inherited from the original α phase, having a radial (0 0 0 1) basal pole and axial {1 1 2-bar0} textures, even in the fusion zone. The primary hydride habit plane in the welded Zircaloy-2 was (0 0 0 1)α//{1 1 1}δ, matching previously obtained results for recrystallized cladding tubes. In addition to the primary habit plane, secondary habit planes were observed for the other low-index planes {1 0 1-bar0} and {1 0 1-bar1} in the fusion zone. The heterogeneous accumulation of hydrides in the transition zone between heat-affected and unaffected zones was mainly due to the residual stress distribution in the narrow region.

  8. Crystallographic measurement of the β to α phase transformation and δ-hydride precipitation in a laser-welded Zircaloy-2 tube by electron backscattering diffraction

    Une, K.; Ishimoto, S.

    2009-06-01

    Crystallographic measurement of the β to α phase transformation and δ-hydride precipitation in a laser-welded Zircaloy-2 ferrule tube were carried out using an electron backscattering diffraction pattern (EBSP). A basket-weave structure with sub-micron lath width caused by quenching from the β to α phase was observed in the heat-affected and fusion zones, and mainly showed a grain boundary misorientation angle of 60° with an rotation axis. This result is consistent with the Burgers orientation relationship of {1 1 0} β//(0 0 0 1) α and β// α for the β to α phase transformation. The texture of the quenched α' phase was strongly inherited from the original α phase, having a radial (0 0 0 1) basal pole and axial {1 1 2¯ 0} textures, even in the fusion zone. The primary hydride habit plane in the welded Zircaloy-2 was (0 0 0 1) α//{1 1 1} δ, matching previously obtained results for recrystallized cladding tubes. In addition to the primary habit plane, secondary habit planes were observed for the other low-index planes {1 0 1¯ 0} and {1 0 1¯ 1} in the fusion zone. The heterogeneous accumulation of hydrides in the transition zone between heat-affected and unaffected zones was mainly due to the residual stress distribution in the narrow region.

  9. Integrated structure vacuum tube

    Dimeff, J.; Kerwin, W. J. (Inventor)

    1976-01-01

    High efficiency, multi-dimensional thin film vacuum tubes suitable for use in high temperature, high radiation environments are described. The tubes are fabricated by placing thin film electrode members in selected arrays on facing interior wall surfaces of an alumina substrate envelope. Cathode members are formed using thin films of triple carbonate. The photoresist used in photolithography aids in activation of the cathodes by carbonizing and reacting with the reduced carbonates when heated in vacuum during forming. The finely powdered triple carbonate is mixed with the photoresist used to delineate the cathode locations in the conventional solid state photolithographic manner. Anode and grid members are formed using thin films of refractory metal. Electron flow in the tubes is between grid elements from cathode to anode as in a conventional three-dimensional tube.

  10. Calibrating the MicroBooNE Photomultiplier Tube (PMT) Array with Michel Electrons from Cosmic Ray Muons

    Greene, Amy

    2013-04-01

    MicroBooNE is a neutrino experiment at Fermilab designed to investigate the 3σ low-energy electron candidate events measured by the MiniBooNE experiment. Neutrinos from the Booster Neutrino Beam are detected by a 89-ton liquid argon time projection chamber, which is expected to start taking data in 2014. MicroBooNE measures both the ionization electrons and scintillation light produced by neutrino interactions in the liquid argon. The scintillation light is collected by an array of 30 PMTs located at one side of the detector. This array can be calibrated using Michel electrons from stopping cosmic ray muons, by fitting the measured PMT response with the theoretical expectation. I will report on the progress of the PMT calibration software that has been developed using the MicroBooNE Monte Carlo.

  11. Literature search for ceramic vacuum tubes

    Cannon, W.

    1977-01-12

    The NTIS and Engineering Index files were searched for citations relating to Ceramic and/or Metal Electron Tubes and High Temperature Electronics. A total of 24 citations were found relating directly to ceramic tubes and 24 to high temperature electronics. A search for electron tubes in general was examined for high temperature applications and 39 were obtained. Computer printouts of the abstracts are included in appendices. (MHR)

  12. Using Static Charge on Pyroelectric Crystals to Produce Self Focusing Electron and Ion Beams and Transport Through Tubes

    Brownridge, James D.; Shafroth, Stephen M.

    2004-01-01

    Static charge in and on the surface of pyroelectric crystals of LiNbO3 and LiTaO3 in a dilute gas has been shown to ionize gas molecules via electron tunneling. The released electrons and positive ions are focused and accelerated according to the sign of the static uncompensated charge. The uncompensated charge is produced when the temperature of the crystal is changed from any initial temperature between about 500K and about 15K. It may be either polarization charge that is inside the crysta...

  13. Calcium filled skutterudites Ca{sub x}Co{sub 4}Sb{sub 12}: effect of the computational approach on the ab-initio modeled electronic transport properties

    Cenedese, S; Gatti, C [Istituto di Scienze e Tecnologie Molecolari (CNR-ISTM), Via C. Golgi 19, 20133 Milano (Italy); Bertini, L [Dipartimento di Biotecnologie e Bioscienze, Universita degli Studi di Milano Bicocca, Piazza della Scienza 2, 20156 Milano (Italy)], E-mail: c.gatti@istm.cnr.it

    2008-06-01

    Fully filled CaCo{sub 4}Sb{sub 12} system is selected as a test case for probing how the ab-initio modeled electronic transport properties are affected by the computational level. The periodic wave functions for the various adopted models are calculated by means of the Density Functional Theory (DFT) approach using local gaussian atomic basis sets, while the relevant electronic transport properties are obtained from the band structure using the semi-classical Boltzmann transport theory. This two-step computational procedure is tested against the atomic basis set quality, the band structure adopted in the frozen band approach and the DFT functional form. From this extensive test, a reliable computational level for CaCo{sub 4}Sb{sub 12} is identified and the experimental findings on the Ca-filled systems are discussed in the light of, and compared with, the results from computations.

  14. Bilamellar type streak tube design

    In ICF experiments, high dynamic range, high temporal and spatial resolution X-ray streak camera is a necessary diagnosis tool. To meet this requirement, a streak tube which uses bilamellar electrode lens and quadrupolar lens to focus electrons has been designed. This tube uses different ways to focus electrons in temporal axis and spatial axis. In temporal axis, it uses two effectively. The spatial resolution of this tube reaches 40 lp/mm even at the edge of photocathode, the temporal resolution is about 10 ps and the effective length of photocathode is 20 mm. Using different focusing ways in temporal and spatial directions, the tube will not focus electrons to a small spot, compared with conventional rotary and symmetric tubes, and thus its space charge effect is much weaker, and dynamic range is much larger. (authors)

  15. Ab initio effective core potentials including relativistic effects and their application to the electronic structure calculations of heavy atoms and molecules

    The effects of the 4f shell of electrons and the relativity of valence electrons are compared. The effect of 4f shell (lanthanide contraction) is estimated from the numerical Hartree-Fock (HF) calculations of pseudo-atoms corresponding to Hf, Re, Au, Hg, Tl, Pb and Bi without 4f electrons and with atomic numbers reduced by 14. The relativistic effect estimated from the numerical Dirac-Hartree-Fock (DHF) calculations of those atoms is comparable in the magnitude with that of the 4f shell of electrons. Both are larger for 6s than for 5d or 6p electrons. The various relativistic effects on valence electrons are discussed in detail to determine the proper level of the approximation for the valence electron calculations of systems with heavy elements. An effective core potential system has been developed for heavy atoms in which relativistic effects are included in the effective potentials

  16. Ab initio effective core potentials including relativistic effects and their application to the electronic structure calculations of heavy atoms and molecules

    Lee, Y.S.

    1977-11-01

    The effects of the 4f shell of electrons and the relativity of valence electrons are compared. The effect of 4f shell (lanthanide contraction) is estimated from the numerical Hartree-Fock (HF) calculations of pseudo-atoms corresponding to Hf, Re, Au, Hg, Tl, Pb and Bi without 4f electrons and with atomic numbers reduced by 14. The relativistic effect estimated from the numerical Dirac-Hartree-Fock (DHF) calculations of those atoms is comparable in the magnitude with that of the 4f shell of electrons. Both are larger for 6s than for 5d or 6p electrons. The various relativistic effects on valence electrons are discussed in detail to determine the proper level of the approximation for the valence electron calculations of systems with heavy elements. An effective core potential system has been developed for heavy atoms in which relativistic effects are included in the effective potentials.

  17. Gastrostomy feeding tube - pump - child

    Feeding - gastrostomy tube - pump; G-tube - pump; Gastrostomy button - pump; Bard Button - pump; MIC-KEY - pump ... Gather supplies: Feeding pump (electronic or battery powered) Feeding set that matches the feeding pump (includes a feeding bag, drip chamber, roller clamp, ...

  18. X-ray tubes

    An improved form of x-ray tube is described which consists of a rotatable anode disc and an electron beam source enclosed in an envelope. The beam of electrons strikes the edge of the anode disc at an acute angle, producing x-rays which are transmitted through a window in the envelope. To improve performance and life of the anode disc it is additionally reciprocated back and forth along its axis of rotation. Dimensions are specified. (U.K.)

  19. The Nonlinear Theory Analysis of Electronic Control ABS System%电子控制ABS系统的非线性理论分析

    钱显毅

    2004-01-01

    汽车防抱死制动系统是指在制动过程中,自动调节车轮制动力,防上车轮抱死以取得最佳制动效能的电子装置,简称ABS(Auto-1ock braking system).由于汽车制动过程具有明显的非线性、时变性和不确定性等特点,因此ABS的非线性变化分析非常重要.ABS是目前世界上普遍公认的提高汽车制动安全系统的方法之一.主要研究ABS系统制动力的非线性变化,从而提出改进对策.

  20. N-O versus N-N bond activation in reaction of N2O with carbon cluster ions: Experimental and ab initio studies of the effects of geometric and electronic structure

    Resat, Marianne Sowa; Smolanoff, Jason N.; Goldman, Ilyse B.; Anderson, Scott L.

    1994-06-01

    We report a combined experimental and theoretical study of the reaction of small carbon cluster cations with N2O aimed at understanding the reaction mechanism and how it is affected by the electronic and geometric structure of the C+n reactants. Cross sections for reaction of C+n (n=3-12) with N2O were measured over a collision energy range from 0.1-10 eV, using a guided ion beam tandem mass spectrometer. Ab initio calculations were used to examine the structure and energetics of reactant and product species. Small clusters, which are linear, react with no activation barrier, resulting in either oxide or nitride formation. The branching between oxide and nitride channels shows a strong even-odd alternation, with even clusters preferentially forming nitrides. This appears to be correlated with an even/odd alternation in the ionization potential of the CnN. The larger, monocyclic C+n have activation barriers for reaction, and a completely different product distribution. Secondary reactions of the primary oxide and nitride products were studied at high N2O pressures. Products containing two O or two N atoms are not observed, but it is possible to add one of each. Possible reaction mechanisms are discussed and supported by thermochemistry derived from spin restricted ab initio calculations.

  1. Gastrostomy Tube (G-Tube)

    ... endoscope (a thin, flexible tube with a tiny camera and light at the tip) inserted through the ... Nemours Foundation, iStock, Getty Images, Corbis, Veer, Science Photo Library, Science Source Images, Shutterstock, and Clipart.com

  2. Verdivurdering av SAS AB

    Gangås, Silje Garberg

    2013-01-01

    Formålet med denne mastergradsavhandlingen har vært å beregne den teoretiske verdien på det børsnoterte selskapet SAS AB og på bakgrunn av denne gi en handlingsanbefaling på selskapets aksje. Forskningsspørsmålet for oppgaven er utledet som følger: ”Hva er verdien av SAS AB?” SAS AB er inne i en fundamental omstillingsprosses hvor den nye strategien, 4XNG, ble presentert og påbegynt november 2012. Omstillingsprosessen innebærer blant annet en omfattende omstrukturering i organisasjonen ...

  3. Ear tube insertion

    Myringotomy; Tympanostomy; Ear tube surgery; Pressure equalization tubes; Ventilating tubes; Ear infection - tubes; Otitis - tubes ... trapped fluid can flow out of the middle ear. This prevents hearing loss and reduces the risk ...

  4. Pressure Effects on the Atomic and Electronic Structure of Aligned Small Diameter Carbon Nanotubes

    Saxena, Sumit; Trevor A. Tyson

    2008-01-01

    Density functional methods have been used to calculate the electronic properties of aligned smalldiameter single-walled carbon nanotubes under hydrostatic pressures. Abrupt pressure induced semiconductor-metal and metal-semiconductor transitions concomitant with changes in structure are observed. Novel and unexpected unit cell nanotube cross-sections are found. These tubes are observed to form interlinking structures at very high pressures. The large changes in electronic structure and the ab...

  5. Electron transfer modifies chemical properties of C70 fullerene surface: an ab initio molecular dynamics study of C70O3 molozonides doped with light atoms

    Morrison, Carole; Bil, Andrzej; Hutter, Jurg

    2014-01-01

    Light metal atoms such as Li, K (electronic state 2S 1/2) or Ca (1S0) encapsulated in a C 70 cage considerably modifies the chemical properties of the fullerene surface due to metal-to-cage electron transfer. H-doped and anion ozonide systems were also considered to validate the electron transfer hypothesis. The relative stabilities of the eight isomers of the C 70O3 molozonide series at room temperature depend on the identity of the endohedral guest, as was the preferred channel for thermal ...

  6. Ab Initio factorized LCAO calculations of the electronic band structure of ZnSe, ZnS, and the (ZnSe)1(ZnS)1 strained-layer superlattice

    The authors report on the results of electronic band structure calculations of bulk ZnSe, bulk ZnS and the (ZnSe)1(ZnS)1, strained-layer superlattice (SLS) using the ab initio factorized linear combination of atomic orbitals method. The bulk calculations were done using the standard primitive nonrectangular 2-atom zinc blende unit cell, while the SLS calculation was done using a primitive tetragonal 4-atom unit cell modeled from the CuAu I structure. The analytic fit to the SLS crystalline potential was determined by using the nonlinear coefficients from the bulk fits. The CPU time saved by factorizing the energy matrix integrals and using a rectangular unit cell is discussed

  7. Electron transfer modifies chemical properties of C70 fullerene surface: An ab initio molecular dynamics study of C70O3 molozonides doped with light atoms

    Bil, Andrzej; Hutter, Jürg; Morrison, Carole A.

    2014-06-01

    Light metal atoms such as Li, K (electronic state 2S1/2) or Ca (1S0) encapsulated in a C70 cage considerably modifies the chemical properties of the fullerene surface due to metal-to-cage electron transfer. H-doped and anion ozonide systems were also considered to validate the electron transfer hypothesis. The relative stabilities of the eight isomers of the C70O3 molozonide series at room temperature depend on the identity of the endohedral guest, as was the preferred channel for thermal decomposition. No electron transfer was observed for the complex N@C70 where the fullerene acts as an inert container for the 4S3/2 radical.

  8. Coiled tubing

    Oil and gas wells that flow on initial completion eventually reach a condition of liquid loading that kills the wells. This results form declining reservoir pressure, decreased gas volume (velocity), increased water production and other factors that cause liquids to accumulate at the bottom of the well and exert back pressure on the formation. This restricts or in some cases prevents fluid entry into the wellbore form the formation. Flowing production can be restored or increased by reducing surface backpressure, well bore stimulation, pressure maintenance or by installing a string of smaller diameter tubing. This paper reports on installation (hanging off) of a concentric string of coiled tubing inside existing production tubing which is an economically viable, safe, convenient and effective alterative for returning some of these liquid loaded )logged-up) wells to flowing status

  9. Thermomechanical properties of ABS/PA AND ABS/PC blends

    GUINAULT, Alain; Sollogoub, Cyrille

    2009-01-01

    International audience The significant increase of Waste Electric and Electronic Equipment (WEEE) has led to an important research in upgrading recycled engineering plastics by means of a blending technique. Classical twin-screw extrusion is compared to a new blending technique, where two polymers are combined together and then flow in several static mixers. This technique allows to obtain different morphologies of compatibilized ABS/PA or ABS/PC blends and the aim of this work is to evalu...

  10. Atomic arrangement and electron band structure of Si(1 1 1)-ß-√3 x √3-Bi reconstruction modified by alkali-metal adsorption: ab initio study.

    Eremeev, S V; Chukurov, E N; Gruznev, D V; Zotov, A V; Saranin, A A

    2015-08-01

    Using ab initio calculations, atomic structure and electronic properties of Si(1 1 1)[Formula: see text]-Bi surface modified by adsorption of 1/3 monolayer of alkali metals, Li, Na, K, Rb and Cs, have been explored. Upon adsorption of all metals, a similar atomic structure develops at the surface where twisted chained Bi trimers are arranged into a honeycomb network and alkali metal atoms occupy the [Formula: see text] sites in the center of each honeycomb unit. Among other structural characteristics, the greatest variation concerns the relative heights at which alkali metals reside with respect to Bi-trimer layer. Except for Li, the other metals reside higher than Bi layer and their heights increase with atomic number. All adsorbed surface structures display similar electron band structures of which the most essential feature is metallic surface-state band with a giant spin splitting. This electronic property allows one to consider the Si(1 1 1)[Formula: see text]-Bi surfaces modified by alkali metal adsorption as a set of material systems showing promise for spintronic applications. PMID:26151642

  11. Ab initio study of the structural, magnetic, and electronic properties of copper and silver clusters and their alloys with one palladium atom

    S. J Hashemifar

    2015-01-01

    Full Text Available In this paper, the structural, magnetic, and electronic properties of two- to nine-atom copper and silver clusters and their alloys with one palladium atom are investigated by using full-potential all-electron density functional computations. After calculating minimized energy of several structural isomers of every nanocluster, it is argued that the small size nanoclusters (up to size of 6, ‎ prefer planar structures, while by increasing size a 2D-3D structural transformation is observed. The structural transformation of pure and copper-palladium clusters occurs in the size of seven and that of silver-palladium cluster in happens at the size of six. The calculated second difference and dissociation energies confirm that the two- and eight- atom pure clusters and three- and seven- atom alloyed clusters are magic clusters. The electronic and magnetic properties of stable isomers are calculated and considered after applying many body based GW correction.

  12. Ear Tubes

    ... of the ear drum or eustachian tube, Down Syndrome, cleft palate, and barotrauma (injury to the middle ear caused by a reduction of air pressure, ... specialist) may be warranted if you or your child has experienced repeated ... fluid in the middle ear, barotrauma, or have an anatomic abnormality that ...

  13. Ab initio study of the structural, electronic and optical properties of BAs and BN compounds and BN{sub x}As{sub 1−x} alloys

    Guemou, M., E-mail: guemoumhamed7@gmail.com [Engineering Physics Laboratory, Ibn Khaldoun University of Tiaret, Postbox 78-Zaaroura, 14000 Tiaret (Algeria); Abdiche, A.; Riane, R. [Applied Materials Laboratory, Research Center, University of Sidi Bel Abbes, 22000 Sidi Bel Abbes (Algeria); Khenata, R. [Laboratoire de Physique Quantique et de Modélisation Mathématique (LPQ3M), Département de Technologie, Université de Mascara, 29000 Mascara (Algeria)

    2014-03-01

    In this work, we present a density-functional theory study of structural, electronic and optical properties of BAs, BN binary compounds and their ternary BN{sub x}As{sub 1−x} solid solutions. The calculations are done by using the all-electron full potential linear augmented plane-wave method (FP-LAPW) as employed in WIEN2k code. For the exchange-correlation potential, local-density approximation (LDA) and generalized gradient approximation (GGA) have been used to calculate theoretical lattice parameters, bulk modulus, and its pressure derivative. The electronic band structure of these compounds have been calculated by using the above two approximations. We have also investigated in this article the density of state and the optical properties such as the dielectric function and the refractive index of BAs, BN and BN{sub 0.25}As{sub 0.75} compounds by using the above method. The results obtained for structural and electronic properties are compared with experimental data and other computational work. It has been found that the energy bands with all these approximations are similar except the band gap values. It has also been found that our results with LDA and GGA are in good agreement with other computational work wherever these are available.

  14. Ab initio analysis of the optical, electronic and elastic properties of the hydrogen-storage single crystals LiNH2

    Highlights: → Structural, electronic, optical and elastic properties of LiNH2 were calculated. → Anisotropy of the elastic and optical properties was analyzed. → Nature of the chemical bonds was considered, based on the electron density difference maps. - Abstract: Results of the detailed first-principle calculations of the structural, electronic, optical and elastic properties of the lithium amide LiNH2 crystals (hydrogen-storage material) are reported. Analysis of the density of states and band structure allowed for identifying peculiar features of the chemical bonds and electron density distribution. Difference in chemical bonding between the N-H and the Li-NH2 ions was demonstrated. For the first time, the anisotropy of the complex dielectric for this material was simulated. In addition, the first calculations of the anisotropic elastic constants for LiNH2 are reported. The origin of the principal band structure in relation to the optical constants dispersion is discussed. Following the obtained data, additional information about the anisotropy of the optical functions and elastic constants is given.

  15. ABS 415 Course Tutorial / tutorialrank

    welcome1257

    2015-01-01

                     For more course tutorials visit www.tutorialrank.com Tutorial Purchased: 4 Times, Rating: A+   ASHFORD ABS 415 Week 1 DQ 1Discovering Strengths in Leadership ASHFORD ABS 415 Week 1 DQ 2 Ethical Leadership ASHFORD ABS 415 Week 2 DQ 1 Developing Emotional Intelligence in Leadership ASHFORD ABS 415 Week 2 DQ 2 Elements of Emotional Intelligence in Leadership ASHFORD ABS 415 Week 3 DQ 1 Motivational...

  16. Ab initio studies of structural, elastic and electronic properties of ZrxNb1-xC and ZrxNb1-xN alloys

    We investigated the structural, elastic and electronic properties of 4d-transition-metal carbides (ZrC, NbC) and nitrides (ZrN, NbN) and their ternary alloys ZrxNb1-xC and ZrxNb1-xN in the range 0≤x≤1 by using the APW+lo method to solve Kohn-Sham equations. We have used the local density approximation for the exchange and correlation potential. The ground state properties, equilibrium lattice constants, bulk moduli, elastic constants, densities of electron states and band structures are determined and discussed for all compounds and their related ternary alloys. The results are compared to calculations performed for the similar systems and with experiments. A model structure of 16-atoms supercell is used.

  17. The electronic structure of sulfonamidyl radicals. An ESR spectroscopic and ab-initio MO study of sulfonamidyl and some carboxamidyl radicals

    Teeninga, Hermannus

    1983-01-01

    This thesis describes an investigation of the electronic structure of sulfonamidyl radicals (R1SO2NR2) and some structurally related carboxamidyl radicals (R1C(0)NR2). Both types of radicals have been invoked as intermediates in several chemical reactions. The present work originates from our interest in the influence of the sulfonyl group on a nitrogen-free radical center in comparison with that of the carbonyl group. ... Zie: Summary

  18. Ab initio study of the effects of Ag/Mn doping on the electronic structure of LiFePO4

    HOU XianHua; HU SheJun; LI WeiShan; ZHAO LingZhi; RU Qiang; YU HongWen; HUANG ZhaoWen

    2008-01-01

    Based on density functional theory (DFT) of the first-principle for the cathode materials of lithium ion battery, the electronic structures of Li(Fe1-xMex)PO4 (Me = Ag/Mn, x =0-0.40) are calculated by plane wave pseudo-potential method using Cambridge serial total energy package (CASTEP) program. The calculated results show that the Fermi level of mixed atoms Fe1-xAgx moves into its conduction bands (CBs) due to the Ag doping. The Li(Fe1-xAgx)PO4 system displays the periodic direct semiconductor characteristic with the increase of Ag-doped concentration. However, for Fe1-xMnx mixed atoms, the Fermi level is pined at the bottom of conduction bands (CBs), which is ascribed to the interaction between Mn(3d) electrons and Fe(4s) electrons. The intensity of the partial density of states (PDOS) near the bottom of CBs becomes stronger with the increase of Mn-doped concentration. The Fermi energy of the Li(Fe1-xMnx)PO4 reaches maximum at x = 0.25, which is consistent with the experimental value of x =0,20, The whole conduction property of Mn-doped LiFePO4 is superior to that of Ag-doped LiFePO4 cathode material, but the structural stability is reverse.

  19. Geometries and electronic structures of the ground and low-lying excited states of FeCO: An ab initio study

    Hirano, Tsuneo; Okuda, Rei; Nagashima, Umpei; Jensen, Per

    2012-12-01

    FeCO is a molecule of astrophysical interest. We report here theoretical calculations of its geometrical parameters, electronic structures, and molecular constants (such as dipole moment and spin-orbit coupling constant) in the electronic ground state tilde{X}3Σ - and the low-lying triplet and quintet excited states. The calculations were made at the MR-SDCI+Q_DK3/[5ZP ANO-RCC (Fe, C, O)] and MR-AQCC_DK3/[5ZP ANO-RCC (Fe, C, O)] levels of theory. A multi-reference calculation was required to describe correctly the wavefunctions of all states studied. For all triplet states, the σ-donation through the 10σ molecular orbital (MO) as well as the π-back-donation through the 4π MO are observed, and the dipole moment vector points from O toward Fe as expected. However, in the excited quintet states 5Π, 5Φ, and 5Δ, the almost negligible contribution of Fe 4s to the 10σ MO makes the dipole moment vector point from Fe toward O, i.e., in the same direction as in CO. In the tilde{X}3Σ - state, the electron provided by the σ-donation through the 10σ MO is shared between the Fe atom and the C end of the CO residue to form a coordinate-covalent Fe-C bond. In the tilde{a}5Σ - state (the high-spin counterpart of tilde{X}3Σ -), the σ-donation through the 10σ MO is not significant and so the Fe-C bond is rather ionic. The π-back-donation through the 4π MO is found to be of comparable importance in the two electronic states; it has a slightly larger magnitude in the tilde{X}3Σ - state. The difference in the molecular properties of the low-spin tilde{X}3Σ - and the high-spin tilde{a}5Σ - states can be understood in terms of the dynamical electron correlation effects.

  20. Effects of K doping on electronic structure of Ba{sub 1−x}K{sub x}Fe{sub 2}As{sub 2} superconductor by ab-initio density functional theory

    Sandoghchi, M. [Advanced Materials Laboratory (AML), Department of Physics, Sharif University of Technology, P.O. Box 11365-9161, Tehran (Iran, Islamic Republic of); Khosroabadi, H., E-mail: khosroabadi@sharif.edu [Advanced Materials Laboratory (AML), Department of Physics, Sharif University of Technology, P.O. Box 11365-9161, Tehran (Iran, Islamic Republic of); Magnet Research Laboratory (MRL), Department of Physics, Sharif University of Technology, P.O. Box 11365-916, Tehran (Iran, Islamic Republic of); Akhavan, M. [Magnet Research Laboratory (MRL), Department of Physics, Sharif University of Technology, P.O. Box 11365-916, Tehran (Iran, Islamic Republic of)

    2014-12-15

    Highlights: • The lattice parameters changes by K doping is explained by ionic charge and the metal–metal bonding scenario. • Creation of a larger peak near the Fermi level and increase the DOS at the Fermi level by K doping. • The effects of K on DOS has been related to the magnetic transition, change of the lattice parameters and FeAs{sub 4} tetrahedron. • Investigation of the number of Fermi level crossed bands by K doping and the band changes near the Fermi level. - Abstract: The crystal and electronic structures of normal phase of Ba{sub 1−x}K{sub x}Fe{sub 2}As{sub 2} for x = 0.0, 0.5 and 1.0 have been studied by using pseudopotential Quantum Espresso code based on ab-initio density functional theory. Effects of K doping on the crystal structure and lattice parameters have been calculated and compared with the experimental and computational reported data for similar compounds. The metal–metal bonding scenario was used to explain the changes of lattice parameters by K doping. The electronic structure of this system including of density of states and band structure have been calculated and investigated by K doping. One of the interesting results is that a larger peak is appeared near the Fermi level by increasing of the K doping. These changes could produce a potential for creation of the superconducting state in this system.

  1. Neutron tubes

    Leung, Ka-Ngo; Lou, Tak Pui; Reijonen, Jani

    2008-03-11

    A neutron tube or generator is based on a RF driven plasma ion source having a quartz or other chamber surrounded by an external RF antenna. A deuterium or mixed deuterium/tritium (or even just a tritium) plasma is generated in the chamber and D or D/T (or T) ions are extracted from the plasma. A neutron generating target is positioned so that the ion beam is incident thereon and loads the target. Incident ions cause D-D or D-T (or T-T) reactions which generate neutrons. Various embodiments differ primarily in size of the chamber and position and shape of the neutron generating target. Some neutron generators are small enough for implantation in the body. The target may be at the end of a catheter-like drift tube. The target may have a tapered or conical surface to increase target surface area.

  2. Straightening tubes

    Hexagonal wrapper tubes, especially for nuclear reactor core sub-assemblies, may suffer from unacceptable bow as a result of welding wear pads to the wrapper and heat treatment. Straightening of the bow is effected by a method wherein at each of a series of axially spaced locations the faces or vertices of the tube are measured relative to a reference to determine the direction of bow at the locations. From these measurements, the appropriate axial locations for the application of corrective loading can be determined, whereby by application of the loading at a selected face or vertex for such measurements the bow is reduced. Such loading, by an actuator, can be repeated at the locations until the bow is reduced to within tolerances. (author)

  3. Preparation of grafted ABS and compatibilization of r-PET/ABS blends by the grafted ABS%ABS接枝物的制备及其对r-PET/ABS的增容作用

    陈智军; 王益龙; 郑辰

    2012-01-01

    Two kinds of grafted acrylonitrile-butadiene-styrene copolymer(ABS), i.e. maleic anhydride (MAH) grafted ABS(ABS-g-MAH) and glycidyl methacrylate (GMA) grafted ABS (ABS-g-GMA), were prepared via reactive extrusion and were used as compatibilizer for recycled polyethylene glycol terephthalate (r-PET)/ABS blends. The results show that ABS-g-MAH and ABS-g-GMA can greatly improve the impact strength of the blends. ABS-g-MAH is superior to ABS-g-GMA in compatibilization effect. The optimal compatibilization effect is acquired when the grafting ratio of ABS-g-MAH is 1.35% and the mass content of the copolymer is 5%. Under such conditions, the notched and unnotched *Charpy impact strength of the r-PET/ABS/ABS-g--MAH blends rise by 42% and 23%, respectively, in comparison with those of r-PET/ ABS. The observation by scanning electron microscope(SEM) shows that adding grafted ABS can make ABS be dispersed more homogeneously in the r-PET continuous phase and make particle size more even.%通过反应挤出法制备马来酸酐(MAH)接枝丙烯腈-丁二烯-苯乙烯三元共聚物(ABS)(ABS-g-MAH)和甲基丙烯酸缩水甘油酯(GMA)接枝ABS(ABS-g-GMA),将其用于增容回收聚对苯二甲酸乙二酯(PET)瓶片(r-PET)/ABS共混物,发现能显著提高其混物的冲击强度.ABS-g-MAH的增容效果优于ABS-g-GMA;ABS-g-MAH的接枝率为1.35%,w(ABS-g-MAH)为5%时对r-PET/ABS的增容作用最佳,此时r-PET/ABS/ABS-g-MAH的简支梁缺口冲击强度和无缺口冲击强度比r-PET/ABS分别提高了42%和23%.扫描电子显微镜观察表明,加入ABS接枝物能使ABS在r-PET连续相中的分散更均匀,粒径尺寸更均一.

  4. Ab initio density functional theory investigation of the structural, electronic and optical properties of Ca{sub 3}Sb{sub 2} in hexagonal and cubic phases

    Arghavani Nia, Borhan, E-mail: b.arghavani@gmail.com [Department of Physics, Kermanshah Branch, Islamic Azad University, Kermanshah (Iran, Islamic Republic of); Sedighi, Matin [Department of Physics, Kermanshah Branch, Islamic Azad University, Kermanshah (Iran, Islamic Republic of); Shahrokhi, Masoud [Young Researchers and Elite Club, Kermanshah Branch, Islamic Azad University, Kermanshah (Iran, Islamic Republic of); Moradian, Rostam [Nano-Science and Nano-Technology Research Center, Razi University, Kermanshah (Iran, Islamic Republic of); Computational Physics Science Research Laboratory, Department of Nano-Science, Institute for Studies in Theoretical Physics and Mathematics (IPM), P.O. Box 19395-1795, Tehran (Iran, Islamic Republic of)

    2013-11-15

    A density functional theory study of structural, electronical and optical properties of Ca{sub 3}Sb{sub 2} compound in hexagonal and cubic phases is presented. In the exchange–correlation potential, generalized gradient approximation (PBE-GGA) has been used to calculate lattice parameters, bulk modulus, cohesive energy, dielectric function and energy loss spectra. The electronic band structure of this compound has been calculated using the above two approximations as well as another form of PBE-GGA, proposed by Engle and Vosko (EV-GGA). It is found that the hexagonal phase of Ca{sub 3}Sb{sub 2} has an indirect gap in the Γ→N direction; while in the cubic phase there is a direct-gap at the Γ point in the PBE-GGA and EV-GGA. Effects of applying pressure on the band structure of the system studied and optical properties of these systems were calculated. - Graphical abstract: A density functional theory study of structural, electronic and optical properties of Ca{sub 3}Sb{sub 2} compound in hexagonal and cubic phases is presented. Display Omitted - Highlights: • Physical properties of Ca{sub 3}Sb{sub 2} in hexagonal and cubic phases are investigated. • It is found that the hexagonal phase is an indirect gap semiconductor. • Ca{sub 3}Sb{sub 2} is a direct-gap semiconductor at the Γ point in the cubic phase. • By increasing pressure the semiconducting band gap and anti-symmetry gap are decreased.

  5. Ab-initio Study of Structural Phase Transitions, Electronic and Optical Properties of the Double Perovskite A2ScSbO6 (A=Sr,Ca)

    Ray, Rajyavardhan; Himanshu, A. K.; Bandyopadhyay, S K; Sen, Pintu; Kumar, Uday; Sinha, T. P.

    2013-01-01

    First principles study of the electronic structures and optical properties of recently synthesized double perovskite $A_2ScSbO_6$ $(A=Sr, Ca)$ have been performed within the framework of density functional theory using WIEN2k. With increasing temperature, the $Sr$ compound has three phase transitions at ${\\rm 400K}$, ${\\rm 550K}$ and ${\\rm 650K}$ approximately, leading to the following sequence of phases: $P21/n \\rightarrow I2/m \\rightarrow I4/m \\rightarrow Fm\\bar{3}m$. Starting from the mono...

  6. Ab initio valence calculations in chemistry

    Cook, D B

    1974-01-01

    Ab Initio Valence Calculations in Chemistry describes the theory and practice of ab initio valence calculations in chemistry and applies the ideas to a specific example, linear BeH2. Topics covered include the Schrödinger equation and the orbital approximation to atomic orbitals; molecular orbital and valence bond methods; practical molecular wave functions; and molecular integrals. Open shell systems, molecular symmetry, and localized descriptions of electronic structure are also discussed. This book is comprised of 13 chapters and begins by introducing the reader to the use of the Schrödinge

  7. On the Strain Rate Sensitivity of Abs and Abs Plus Fused Deposition Modeling Parts

    Vairis, A.; Petousis, M.; Vidakis, N.; Savvakis, K.

    2016-06-01

    In this work the effect of strain rate on the tensile strength of fused deposition modeling parts built with Acrylonitrile-butadiene-styrene (ABS) and ABS plus material is presented. ASTM D638-02a specimens were built with ABS and ABS plus and they were tested on a Schenck Trebel Co. tensile test machine at three different test speeds, equal, lower, and higher to the test speed required by the ASTM D638-02a standard. The experimental tensile strength results were compared and evaluated. The fracture surfaces of selected specimens were examined with a scanning electron microscope, to determine failure mode of the filament strands. It was found that, as the test speed increases, specimens develop higher tensile strength and have higher elastic modulus. Specimens tested in the highest speed of the experiment had on average about 10% higher elastic modulus and developed on average about 11% higher tensile strength.

  8. Structural and electronic inhomogeneity for graphene grown on the C-face of SiC: Insights from ab initio calculations

    Deretzis, I., E-mail: ioannis.deretzis@imm.cnr.it; La Magna, A.

    2014-02-01

    The graphitization of the SiC(0 0 0 1{sup ¯}) plane, commonly referred to as the C-face of SiC, takes place through the sublimation and reorganization of surface atoms upon high-temperature annealing. Often, such reorganization gives rise to ordered atomic reconstructions over the ideally flat (0 0 0 1{sup ¯}) plane. In this article, we use the density functional theory to model graphene/SiC(0 0 0 1{sup ¯}) interfaces with an (1 × 1), (2 × 2) and (3 × 3) SiC periodicity. Our results indicate that the interface geometry can be crucial for both the stability and the electronic characteristics of the first graphitic layer, revealing a complex scenario of binding, doping and electronic correlations. We argue that the presence of more than one interface geometry at different areas of the same sample could be a reason for structural inhomogeneity and n- to p-type transitions.

  9. Competition between the electronic and phonon–mediated scattering channels in the out–of–equilibrium carrier dynamics of semiconductors: an ab-initio approach

    The carrier dynamics in bulk Silicon, a paradigmatic indirect gap semiconductor, is studied by using the Baym–Kadanoff equations. Both the electron–electron (e–e) and electron–phonon (e–p) self-energies are calculated fully ab–initio by using a semi–static out–of– equilibrium GW approximation in the e–e case and a Fan self–energy in the e-p case. By using the generalized Baym–Kadanoff ansatz the two–time evolution is replaced by the only dynamics on the macroscopic time axis. The enormous numerical difficulties connected with a real–time simulation of realistic systems is overcome by using a completed collision approximation that further simplifies the memory effects connected to the time evolution. The carrier dynamics is shown to reduce in such a way to have stringent connections to the well–known equilibrium electron–electron and electron–phonon self–energies. This link allows to use general arguments to motivate the relative balance between the e–e and e–p scattering channels on the basis of the carrier energies.

  10. Structural,Electronic Properties and Chemical Bonding of Borate Li4CaB2O6 under High Pressure:an Ab Initio Investigation

    ZHANG Hong; TANG Jin; CHENG Xin-Lu

    2008-01-01

    We calculate structural,electromc properties and chemical bonding of borate Li4CaB2O6 under high pressure by means of the local density-functional pseudopotential approach.The equilibrium lattice constants,density of states,Mulliken population,bond lengths,bond angles as well as the pressure dependence of the band gap are presented.Analysis of the simulated high pressure band structure suggests that borate Li4CaB2O6 can be used as the semi-conductor optical material.Based on the Mulliken population analysis,it is found that the electron transfer of the Li atom is very different from that of other atoms in the studied range of high pressures.The charge populations of the Li atom decrease with the pressure up to 60GPa,then increase with the pressure.

  11. Ab initio calculation of the electronic and vibrational properties of metal-organic molecules based on cyclic C{sub 6} intercalated with some group VIII transition metals

    Kuzmin, Stanislav L.; Duley, Walter W. [Department of Physics and Astronomy, University of Waterloo, 200 University Avenue West, Waterloo, ON, N2L 3G1 (Canada)

    2013-04-15

    The vibrational and electronic properties of a new class of organometallic sandwich molecules, (C{sub 6}){sub n}Me{sub n-1}, based on stacks of cyclic C{sub 6} intercalated with Fe and Ru have been studied using first principles density functional techniques (DFT). Spectral properties as well as the HOMO-LUMO gap energy in molecules containing up to eight C{sub 6} layers have been calculated. The HOMO-LUMO energy gap in these molecules is < 1 eV and decreases significantly in longer molecules. It is shown that infinite chains should have excellent metallic properties. These molecules are promising for nanoelectronic applications, due to their predicted high stability, conductivity, and magnetic properties. (copyright 2013 by WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  12. Ab initio calculations of structural, elastic, electronic and thermodynamic properties of the cerium filled skutterudite CeRu4P12 under the effect of pressure

    Berrahal Mokhtar

    2015-12-01

    Full Text Available The paper presents an investigation on crystalline, elastic and electronic structure in addition to the thermodynamic properties for a CeRu4P12 filled skutterudite device by using the full-potential linear muffin-tin orbital (FP-LMTO method within the generalized gradient approximations (GGA in the frame of density functional theory (DFT. For this purpose, the structural properties, such as the equilibrium lattice parameter, bulk modulus and pressure derivatives of the bulk modulus, were computed. By using the total energy variation as a function of strain we have determined the independent elastic constants and their pressure dependence. Additionally, the effect of pressure P and temperature T on the lattice parameters, bulk modulus, thermal expansion coefficient, Debye temperature and the heat capacity for CeRu4P12 compound were investigated taking into consideration the quasi-harmonic Debye model.

  13. Ab-initio study of structural, elastic, electronic and thermodynamic properties of BaxSr1−xS ternary alloys

    Chelli S.

    2015-12-01

    Full Text Available The structural, elastic, electronic and thermodynamic properties of BaxSr1−xS ternary alloys have been investigated using the full-potential (linearized augmented plane wave method. The ground state properties, such as lattice constant, bulk modulus and elastic constants, are in good agreement with numerous experimental and theoretical data. The dependence of the lattice parameters, bulk modulus and band gap on the composition x was analyzed. Deviation of the lattice constant from Vegard’s law and the bulk modulus from linear concentration dependence (LCD was observed. The microscopic origins of the gap bowing were explained by using the approach of Zunger et al. The thermodynamic stability of BaxSr1−xS alloy was investigated by calculating the excess enthalpy of mixing, ΔHm and the calculated phase diagram showed a broad miscibility gap with a critical temperature.

  14. 第一性原理计算水对缬氨酸电子结构的等效势%Ab Initio Calculation of Equivalent Potential of Water for Electronic Structure of Valine

    郑浩平; 吴丽华; 李根

    2013-01-01

    用第一性原理、全电子、从头计算方法构造了水溶液对缬氨酸(Val)电子结构的等效势.首先用自由团簇计算法得到能量最低时水分子与缬氨酸的相对空间位形,然后用团簇埋入自洽计算(SCCE)方法计算缬氨酸在水分子势下的电子结构,最后用偶极子势代替水分子势.结果表明:由于水溶液的存在,缬氨酸费米面下八个能级每个能级平均上升了约0.775 5 eV;水溶液对缬氨酸电子结构的影响可以很好地被偶极子势模拟.因此,所得的偶极子势可以直接运用到水溶液中蛋白质电子结构的计算中.%The equivalent potential of water for the electronic structure of valine (Val) was constructed on the basis of the first-principles, all-electron, ab initio calculations. The process involved three steps. First, a search for the minimum-energy configuration of the system Val + 7H2O was carried out by free cluster calculation. Then, the electronic structure of valine with the potential of water molecules was calculated with the self-consistent cluster-embedding (SCCE) method. Finally, the effect of water was simulated on valine by dipoles. Results show that the major effect of water on the electronic structure of valine is to raise the eigenvalues of eight orbitals under Fermi surface by about 0. 775 5 eV on average. The effect of water on the electronic structure of valine can be well simulated by dipoles. The equivalent potential obtained can be applied directly to the calculation of the electronic structures of proteins in solution.

  15. Transmission electron microscopy of InxGa1-xNyAs1-y nanostructures using ab-initio structure factors for strain-relaxed supercells

    This thesis reports on theoretical, methodical and experimental studies concerning scattering and structural properties of InxGa1-xNyAs1-y using transmission electron microscopy (TEM). First, theoretical concepts to describe electron scattering at real crystals including the effects of bonding and static atomic displacements (SAD) are considered. The approach of modified atomic scattering amplitudes (MASA), which uses density functional theory (DFT) to model bonding in an atomistic manner, is exploited to calculate compositiondependent MASA for InGaNAs. Valence force field (VFF) calculations are applied to determine SAD caused by atom size effects. Huang scattering caused by SAD is shown to pile up in the vicinity of Bragg peaks, contrary to the smooth background caused by thermal diffuse scattering (TDS). Furthermore, results for composition-dependent structure factors calculated by full DFT and atomistic models are compared. Second, structure factors for GaAs and InAs are measured by parallel and convergent beam electron diffraction (PBED and CBED) to verify the MASA approach. The PBED method was implemented in Bloch wave routines embedded in a least-squares refinement that allows for a refinement of structure factors, Debye-Waller factors, specimen thickness and -orientation. Errors in PBED are estimated from the application to simulated diffraction patterns with TDS background, and rules for the recognition of reasonable initial refinement conditions are derived. Then, PBED is applied to the measurement of the 200 structure factors of GaAs and InAs. Conversion to X-ray structure factors yields XGaAs200=-6.366±0.015 and XInAs200=53.687±0.110, respectively. By CBED, XGaAs200=-6.350±0.015 is measured. Additionally, Debye-Waller factors for GaAs have been refined to BGa=0.275±0.003 Aa2 and BAs=0.242±0.003 Aa2 at 99 K using PBED. Third, above theoretical scattering data is used in composition measurements in InGaNAs solar cell and laser structures via TEM

  16. Ab-initio study of thermoelectricity of layered tellurium compounds

    Ibarra Hernández, Wilfredo

    2015-01-01

    In this thesis, we explore the electronic, dynamic and thermoelectric properties of different tellurium-based compounds. We perform ab-initio calculations within the Vienna Ab-initio Simulation Package (VASP) that works in the framework of Density Functional Theory (DFT). For the thermoelectric properties, we use the Boltztrap code that solves the Boltzmann Transport Equations (BTE) for electrons within the Constant Relaxation Time Approximation (CRTA). This computational pa...

  17. Elastic, electronic and optical properties of SiGe{sub 2}N{sub 4} under pressure: An ab initio study

    Moakafi, M. [Laboratoire de Physique Quantique et de Modelisation Mathematique (LPQ3M), Departement de Technologie, Universite de Mascara, 29000 Mascara (Algeria); Khenata, R., E-mail: khenata_rabah@yahoo.f [Laboratoire de Physique Quantique et de Modelisation Mathematique (LPQ3M), Departement de Technologie, Universite de Mascara, 29000 Mascara (Algeria); Bouhemadou, A., E-mail: a_bouhemadou@yahoo.f [Laboratory for Developing New Materials and their Characterisation, Department of Physics Faculty of Sciences University of Setif (Algeria); Benkhettou, N.; Rached, D. [Department of Physics, Faculty of Science, University of Sidi-Bel-Abbes, 22000 (Algeria); Reshak, Ali H. [Institute of Physical Biology, University of S. Bohemia, Institute of System Biology and Ecology Academy of Sciences, Nove Hrady 373 33 (Czech Republic)

    2009-06-22

    Using first-principles density functional calculations, the structural, electronic, elastic and optical properties of cubic spinel SiGe{sub 2}N{sub 4} were studied by means of the full-relativistic version of the full-potential augmented plane wave plus local orbitals. We employed both the generalized-gradient approximation (GGA), which is based on exchange-correlation energy optimization to calculate the total energy, and the Engel-Vosko formalism, which optimizes the corresponding potential for band structure calculations.The calculated bulk properties, including lattice parameters, bulk modulus and their pressure derivatives, are in reasonable agreement with the available data. We have determined the full set of first-order elastic constants and their pressure dependence, which have not been calculated and measured yet. Band structure, density of states and pressure coefficients of energy band gaps are given. The obtained results for band structure using EV-GGA are larger than that of GGA. We calculated the frequency dependent complex dielectric function epsilon{sub 2}(omega) for radiation up to 30 eV. The assignment of the critical points to the band structure difference at various points of the Brillouin zone was made. The pressure and volume dependence of the static dielectric constant and the refractive index were calculated.

  18. Ab-initio calculations of pressure effect on electronic and magnetic structure of ferromagnetic-superconductor RuSr2GdCu2O8

    S Fallahi

    2010-09-01

    Full Text Available We have performed a first-principle calculation of electronic structure of RuSr2GdCu2O8, a ferromagnetic-superconductor, by employing a full-potential linearized augmented plane-wave method within the density functional theory. Hydrostatic pressure applied up to 6 GPa by varying the volume of the unit cell with constant a:b:c ratio. Optimization of internal parameters showed that there exists shear stress due to the residual forces in Ru-O layers which leads to anti-phase rotation of RuO6 octahedra in experimental structure of this compound. Partial charge analysis showed that applying pressure leads to hole injection in Cu-O sheets and by applying charge transfer model, we obtained 1.9 K/GPa for the rate of increase in superconducting transition temperature with pressure. The exchange coupling interaction J between the adjacent Ru atoms was calculated by energy difference between the AFM and FM configuration of magnetic structure of Ru atoms. According to the result of the calculations, the magnetic moment of Ru atoms decreased and exchange coupling parameter J increased by applying pressure.

  19. Ab initio LCAO study of the atomic, electronic and magnetic structures and the lattice dynamics of triclinic CuWO4

    The electronic, structural and phonon properties of antiferromagnetic triclinic CuWO4 have been studied using the first-principles spin-polarized linear combination of atomic orbital (LCAO) calculations based on the hybrid exchange–correlation density functional (DFT)/Hartree–Fock (HF) scheme. In addition, the local atomic structure around both Cu and W atoms has been probed using extended X-ray absorption fine structure (EXAFS) spectroscopy. We show that, by using the hybrid DFT–HF functional, one can accurately and simultaneously describe the atomic structure (the unit cell parameters and the atomic fractional coordinates), the band gap and the phonon frequencies. In agreement with our EXAFS results, the LCAO calculations reproduce a strong distortion of both the CuO6 and the WO6 octahedra, which occur due to the first-order and second-order Jahn–Teller effects, respectively. We found that the HF admixture of 13–16%, which is implemented in the PBE0–13% and WCGGA–PBE-16% functionals, produces the best result for CuWO4. The calculated properties agree well with the available experimental data provided by diffraction, optical, X-ray photoelectron and Raman spectroscopies.

  20. Traveling-Wave Tubes

    Kory, Carol L.

    1998-01-01

    The traveling-wave tube (TWT) is a vacuum device invented in the early 1940's used for amplification at microwave frequencies. Amplification is attained by surrendering kinetic energy from an electron beam to a radio frequency (RF) electromagnetic wave. The demand for vacuum devices has been decreased largely by the advent of solid-state devices. However, although solid state devices have replaced vacuum devices in many areas, there are still many applications such as radar, electronic countermeasures and satellite communications, that require operating characteristics such as high power (Watts to Megawatts), high frequency (below 1 GHz to over 100 GHz) and large bandwidth that only vacuum devices can provide. Vacuum devices are also deemed irreplaceable in the music industry where musicians treasure their tube-based amplifiers claiming that the solid-state and digital counterparts could never provide the same "warmth" (3). The term traveling-wave tube includes both fast-wave and slow-wave devices. This article will concentrate on slow-wave devices as the vast majority of TWTs in operation fall into this category.

  1. Electronic and optical properties of the SiB{sub 2}O{sub 4} (B=Mg, Zn, and Cd) spinel oxides: An ab initio study with the Tran–Blaha-modified Becke–Johnson density functional

    Allali, D. [Laboratory for Developing New Materials and their Characterization, University of Setif 1, 19000 Setif (Algeria); Bouhemadou, A., E-mail: a_bouhemadou@yahoo.fr [Laboratory for Developing New Materials and their Characterization, University of Setif 1, 19000 Setif (Algeria); Safi, E. Muhammad Abud Al [Department of Physics and Astronomy, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451 (Saudi Arabia); Bin-Omran, S. [Department of Physics and Astronomy, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451 (Saudi Arabia); Department of Physics, Faculty of Science and Humanitarian Studies, Salman Bin Abdalaziz University, Alkharj 11942 (Saudi Arabia); Chegaar, M. [Department of Physics, Faculty of Science, University of Setif 1, 19000 Setif (Algeria); Khenata, R. [Laboratoire de Physique Quantique et de Modélisation Mathématique (LPQ3M), Département de Technologie, Université de Mascara, 29000 Mascara (Algeria); Reshak, A.H. [New Technologies-Research Center, University of West Bohemia, Univerzitni 8, 306 14 Pilson (Czech Republic); Center of Excellence Geopolymer and Green Technology, School of Material Engineering, University Malaysia Perlis, 01007 Kangar, Perlis (Malaysia)

    2014-06-15

    We report ab initio density functional theory calculations of the structural, electronic and optical properties of the spinel oxides SiMg{sub 2}O{sub 4}, SiZng{sub 2}O{sub 4}, and SiCd{sub 2}O{sub 4} using the full-potential linearized augmented plane-wave method. The structural parameters calculated using both the local density and generalized gradient approximations to the exchange-correlation potential are consistent with the literature data. To calculate the electronic properties, the exchange-correlation potential is treated with various functionals, and we find that the newly developed Tran–Blaha-modified Becke–Johnson functional significantly improves the band gap. We predict a direct band gap in all of the considered SiB{sub 2}O{sub 4} compounds, and the band gaps continuously decrease as the atomic size of the B element increases. The decrease in the fundamental direct band gap (Γ–Γ) from SiMg{sub 2}O{sub 4} to SiZn{sub 2}O{sub 4} to SiCd{sub 2}O{sub 4} can be attributed to p–d mixing in the upper valence bands of SiZn{sub 2}O{sub 4} and SiCd{sub 2}O{sub 4}. The lowest conduction band is well dispersive, similar to that found for transparent conducting oxides such as ZnO. This band is mainly defined by the s and p electrons of the Si and B (B=Mg, Zn, Cd) atoms. The topmost valence band is considerably less dispersive and is defined by O-2p and B–d electrons. The charge-carrier effective masses are evaluated at the topmost valence band and at the bottommost conduction band that were calculated. The frequency-dependent complex dielectric function, absorption coefficient, refractive index, extinction coefficient, reflectivity and electron energy loss function were estimated. We find that the value of the zero-frequency limit of the dielectric function ε(0) increases as the band gap decreases. The origins of the peaks and structures in the optical spectra are determined in terms of the calculated energy band structures.

  2. Ab initio study of the structural, electronic, elastic and thermal properties of RMn{sub 2}Ge{sub 2} (R = Ca, Nd and Y) intermetallic compounds

    Miloud Abid, O.; Yakoubi, A. [Laboratoire d’Etudes des Matériaux et Instrumentations Expérimentales, Université Djilali Liabes de Sidi Bel-Abbes, 22000 (Algeria); Tadjer, A. [Modeling and Simulation in Materials Science Laboratory, Physics Department, University of Sidi Bel-Abbes, Sidi Bel-Abbes (Algeria); Khenata, R., E-mail: khenata_rabah@yahoo.fr [Laboratoire de Physique Quantique de la Modélisation Mathématique (LPQ3M), Université de Mascara, 29000 (Algeria); Ahmed, R. [Department of Physics, Faculty of Science, Universiti Teknologi Malaysia, UTM Skudai, 81310 Johor (Malaysia); Murtaza, G. [Materials Modeling Laboratory, Department of Physics, Islamia College University, Peshawar (Pakistan); Bin Omran, S. [Department of Physics and Astronomy, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451 (Saudi Arabia); Azam, Sikander [New Technologies – Research Center, University of West Bohemia, Univerzitni 8, 306 14 Pilsen (Czech Republic)

    2014-12-15

    Highlights: • The calculated structural parameters of RMn{sub 2}Ge{sub 2} (R = Ca, Nd and Y) compounds are found in good agreement with the experimental data. • The structural and band structure calculation reveals that these compounds are ferromagnetic brittle metals. • The elastic and thermodynamic properties for the herein studied compounds are investigated for the first time. - Abstract: Intermetallic RMn{sub 2}Ge{sub 2} ternary compounds have attracted considerable attention from researchers in recent years because they show strong indications for novel magnetic characteristics and they have the potential to reveal the mechanism of superlattices. The study of the paramagnetic, ferromagnetic and antiferromagnetic phases affirms the strong dependence to the distance between atomic species in these compounds. In this study, we investigated the structural, elastic, electronic and thermodynamic properties of the intermetallic RMn{sub 2}Ge{sub 2} (R = Ca, Nd and Y) compounds. To carry out this study, we used the full potential (FP) linearized (L) augmented plane wave plus local orbitals (APW + lo), a scheme of calculations developed within the frame work of density functional theory (DFT). To incorporate the exchange correlation (XC) energy and corresponding potential into the total energy calculations, local density approximation (LDA) parameterized by Perdew and Wang is taken into account. Analysis of the density of states (DOS) profile illustrates the conducting nature of these intermetallic compounds; with a predominantly contribution from the R and Mn-d states. At ambient conditions, calculations for elastic constants (C{sub 11}, C{sub 12}, C{sub 13}, C{sub 44}, C{sub 33} and C{sub 66}) are also performed, which point to their brittle character. In addition, the quasi harmonic Debye model was used to predict the thermal properties, together with relative expansion coefficients and heat capacity.

  3. Effect of substitution on elastic stability, electronic structure and magnetic property of Ni–Mn based Heusler alloys: An ab initio comparison

    Roy, Tufan [HBNI, Raja Ramanna Centre for Advanced Technology, Indore 452013 (India); Gruner, Markus E.; Entel, Peter [University of Duisburg-Essen, D-47048 Duisburg (Germany); Chakrabarti, Aparna, E-mail: aparnachakrabarti@gmail.com [HBNI, Raja Ramanna Centre for Advanced Technology, Indore 452013 (India); ISUD, Raja Ramanna Centre for Advanced Technology, Indore 452013 (India)

    2015-05-25

    Highlights: • Effect of substitution on elastic and other properties of some MSMA has been studied. • We predict that Pt{sub 2}MnGa is inherently the least brittle one among all the materials. • Cu substitution at Mn site of Pt{sub 2}MnGa leads to decrease of its inherent brittleness. • We report the magnetic moment and Curie temperature for all the materials. • A double peak structure and a pseudo-gap near Fermi level are seen in stable materials. - Abstract: First-principles density functional theory based calculations have been used to predict the bulk mechanical properties of magnetic shape memory Heusler alloy Ni{sub 2}MnGa substituted by copper (Cu), platinum (Pt), palladium (Pd) and manganese (Mn) at the Ni site. The elastic constants of Ni{sub 2}MnGa alloy with and without substitution are calculated. We analyze and compare in detail the bulk mechanical properties for these alloys, in particular, the ratio between the calculated bulk and shear modulii, as well as the Poisson’s ratio and Young’s modulii. This analysis further based on an empirical relation, indicates that Pt{sub 2}MnGa may inherently be the least brittle material, among the above-mentioned alloys. Interesting difference has been observed between the shear modulii calculated from Voigt’s and Reuss’s method. This has been explained in terms of the values of the tetragonal shear constant C{sup ′} of the materials. Study of Heisenberg exchange coupling parameters and Curie temperature as well as density of states of the materials shows the effect of substitution at the Ni site on the magnetic and electronic properties, respectively.

  4. Basic electronics

    Holbrook, Harold D

    1971-01-01

    Basic Electronics is an elementary text designed for basic instruction in electricity and electronics. It gives emphasis on electronic emission and the vacuum tube and shows transistor circuits in parallel with electron tube circuits. This book also demonstrates how the transistor merely replaces the tube, with proper change of circuit constants as required. Many problems are presented at the end of each chapter. This book is comprised of 17 chapters and opens with an overview of electron theory, followed by a discussion on resistance, inductance, and capacitance, along with their effects on t

  5. The effect of nitrogen doping on magnetic and electronic properties of Fe0.98TM0.02S2 pyrite (TM=V or Cr): Ab-initio calculations

    Ziat, Younes; Zarhri, Zakaryaa; Hammi, Maryama; Slassi, Amine; Echihi, Siham; El Kenz, Abdallah; Benyoussef, Abdelilah

    2016-07-01

    The ab-initio calculations, based on the Korringa-Kohn-Rostoker approximation combined with Coherent Potential Approximation (KKR-CPA) and the local density approximation (LDA) have been used to study the electronic and magnetic properties of 3% of N-doped Fe0.98TM0.02S2 (TM=V or Cr) pyrite. The N is occurred as a non-metallic impurity to evaluate its effect on conductivity type and the stability of the studied systems. Our investigation confirms the p-type conductivity. The stabilization of the ferromagnetic state in N-doped Fe0.98V0.02S2 is observed due to the incorporation of N impurity. The majority-spin related to t2g+ is located around the Fermi level. And the ferromagnetic state connected to the half metal is potentially utilized in spintronic field. In Fe0.98Cr0.02S1.97N0.03, the 3% of N induced a hybridization between (Cr[3d] and N[2p]). We predicted an enlargement of the peak of the Cr[3d]. In addition, the total moment of the studied systems is augmented as well as the Curie temperature (TC).

  6. Multi-Body Effect on Electron Transport of the Quantum Dot Ring Embedded in the AB Interferometer%量子点环AB干涉器中受多体效应影响的电子输运

    吴丽君; 韩宇

    2013-01-01

    采用Anderson模型哈密顿量和非平衡态格林函数方法,研究多体效应存在时4-量子点环AB干涉器结构中电子的输运性质.结果发现,由于多体效应能有效地调制电子隧穿的各费曼路径的相位,因而影响体系中电子隧穿的量子干涉,对体系的退耦合现象、反共振现象及Fano共振均有重要影响.%Using the Anderson model Hamiltonian and the non-equilibrium Green' s function method, Multi-body effect on the electronic transport through 4-quantum-dot ring embedded in AB interferometer was studied theoretically. Find that Multi-body effect can effectively tune the phases of the Feynman paths taking part in the quantum interference. Therefore, the Multi-body effect affects greatly the decoupled states, antiresonance presenting and Fano resonance of the coupled multiple quantum dots system.

  7. Ab-Initio Molecular Dynamics

    Kühne, Thomas D

    2012-01-01

    Computer simulations and molecular dynamics in particular, is a very powerful method to provide detailed and essentially exact informations of classical many-body problems. With the advent of \\textit{ab-initio} molecular dynamics, where the forces are computed on-the-fly by accurate electronic structure calculations, the scope of either method has been greatly extended. This new approach, which unifies Newton's and Schr\\"odinger's equations, allows for complex simulations without relying on any adjustable parameter. This review is intended to outline the basic principles as well as a survey of the field. Beginning with the derivation of Born-Oppenheimer molecular dynamics, the Car-Parrinello method as well as novel hybrid scheme that unifies best of either approach are discussed. The predictive power is demonstrated by a series of applications ranging from insulators to semiconductors and even metals in condensed phases.

  8. Ab initio study of electronic structure and magnetic properties in ferromagnetic Be1−xMnxSe and Be1−xMnxTe alloys

    Structural, electronic and magnetic properties of Mn-doped BeSe and BeTe have been studied by employing the full-potential linear augmented plane waves plus local orbitals (FP-LAPW+lo) method within the spin-polarized density functional theory (DFT). The investigations are carried out by varying the Mn concentration, “x”, in BeSe and BeTe host matrices for x=0.25, 0.5 and 0.75. The results of spin-polarized calculations manifest the presence of ferromagnetic band structures with both spin-up and spin-down alignments. Our calculated results of band structures reveal that for x=0.25, 0.5 and 0.75, Be1−xMnxSe has a half-metallic (HM) band structure profile showing 100% spin polarization at the Fermi level. On the other hand, the Be1−xMnxTe band structure shows complete 100% spin polarization at the Fermi level only for x=0.25 and 0.5. Spin-dependent charge densities have been calculated to study the bonding nature, and the values of the exchange constants, N0α and N0β, are also determined which are consistent with the values from the typical magneto-optical experiment. In addition, the calculations of spin exchange splitting, ΔX(d), exhibit important indication regarding the attractive effective potential for minority spin rather than majority spin. For each concentration x, the value of total magnetic moment has been estimated to be 5μB, which reveals that addition of Mn impurity does not affect the hole concentration of a perfect BeSe (Te) crystal. - Highlights: ► A spin effect theoretical study on Mn-doped BeSe and BeTe has been performed. ► First principles FP-LAPW+lo approach based on DFT is used for this purpose. ► Spin-polarized band structure of these semiconductor alloys has been calculated. ► Ferromagnetic and/or half-metallic character of these alloys is determined. ► Values of exchange constants and magnetic moments are estimated

  9. Ab-initio study of the segregation and electronic properties of neutral and charged B and P dopants in Si and Si/SiO2 nanowires

    We perform first-principles calculations to investigate the preferred positions of B and P dopants, both neutral and in their preferred charge state, in Si and Si/SiO2 core-shell nanowires (NWs). In order to understand the observed trends in the formation energy, we isolate the different effects that determine these formation energies. By making the distinction between the unrelaxed and the relaxed formation energy, we separate the impact of the relaxation from that of the chemical environment. The unrelaxed formation energies are determined by three effects: (i) the effect of strain caused by size mismatch between the dopant and the host atoms, (ii) the local position of the band edges, and (iii) a screening effect. In the case of the SiNW (Si/SiO2 NW), these effects result in an increase of the formation energy away from the center (interface). The effect of relaxation depends on the relative size mismatch between the dopant and host atoms. A large size mismatch causes substantial relaxation that reduces the formation energy considerably, with the relaxation being more pronounced towards the edge of the wires. These effects explain the surface segregation of the B dopants in a SiNW, since the atomic relaxation induces a continuous drop of the formation energy towards the edge. However, for the P dopants, the formation energy starts to rise when moving from the center but drops to a minimum just next to the surface, indicating a different type of behavior. It also explains that the preferential location for B dopants in Si/SiO2 core-shell NWs is inside the oxide shell just next to the interface, whereas the P dopants prefer the positions next to the interface inside the Si core, which is in agreement with recent experiments. These preferred locations have an important impact on the electronic properties of these core-shell NWs. Our simulations indicate the possibility of hole gas formation when B segregates into the oxide shell

  10. Silicon and III-V compound nanotubes: structural and electronic properties

    Durgun, E.; Tongay, S.; Ciraci, S.

    2005-01-01

    Unusual physical properties of single-wall carbon nanotubes have started a search for similar tubular structures of other elements. In this paper, we present a theoretical analysis of single-wall nanotubes of silicon and group III-V compounds. Starting from precursor graphene-like structures we investigated the stability, energetics and electronic structure of zigzag and armchair tubes using first-principles pseudopotential plane wave method and finite temperature ab-initio molecular dynamics...

  11. GINGA Observations of AB Doradus

    Vilhu, O.; Tsuru, T.; Collier Cameron, A.

    We report GINGA observations of the pre main sequence star AB Doradus (HD 36705), performed during 8 - 12 January, 1990. Some rotational modulation might be present. four X-ray flares were detected. Three of these events were similar to the EINSTEIN HRI-flare (Vilhu and Linsky, 1987), with decay times around 25 min. The last flare had long rise and decay times (100 min), resembling the EXOSAT flares observed by Collier Cameron et.al. (1988). The mean flare spectrum can be fitted by a thermal bremstrahlung with temperature 5.0 keV, or by a power-law model with photon index 2.2. The 3 upper limit of the Iron line equivalent width in the flare spectrum is 1 keV, weaker than predicted by thermal models. This Iron line anomaly was first discussed in the case of UX Ari by Tsuru et. al. (1989). However, normal equivalent widths can be derived from several EXOSAT spectra of active cool stars (Pallavicini and Tagliaferri, 1990). We discuss the possibility that the continuum from non-thermal electrons (producing also the microwave emission) could occasionally lower the apparent equivalent width. The mechanism works for reasonably low magnetic field strengths and electon power-law indexes. However, a large population of non-thermal electrons is needed (comparable to the thermal one). Stronger magnetic fields could explain the radio emission with less electrons, but then the non-thermal X-ray continuum remains small.

  12. Ab initio non-relativistic spin dynamics

    Ding, Feizhi; Goings, Joshua J.; Li, Xiaosong, E-mail: xsli@uw.edu [Department of Chemistry, University of Washington, Seattle, Washington 98195 (United States); Frisch, Michael J. [Gaussian, Inc., 340 Quinnipiac St, Bldg 40, Wallingford, Connecticut 06492 (United States)

    2014-12-07

    Many magnetic materials do not conform to the (anti-)ferromagnetic paradigm where all electronic spins are aligned to a global magnetization axis. Unfortunately, most electronic structure methods cannot describe such materials with noncollinear electron spin on account of formally requiring spin alignment. To overcome this limitation, it is necessary to generalize electronic structure methods and allow each electron spin to rotate freely. Here, we report the development of an ab initio time-dependent non-relativistic two-component spinor (TDN2C), which is a generalization of the time-dependent Hartree-Fock equations. Propagating the TDN2C equations in the time domain allows for the first-principles description of spin dynamics. A numerical tool based on the Hirshfeld partitioning scheme is developed to analyze the time-dependent spin magnetization. In this work, we also introduce the coupling between electron spin and a homogenous magnetic field into the TDN2C framework to simulate the response of the electronic spin degrees of freedom to an external magnetic field. This is illustrated for several model systems, including the spin-frustrated Li{sub 3} molecule. Exact agreement is found between numerical and analytic results for Larmor precession of hydrogen and lithium atoms. The TDN2C method paves the way for the ab initio description of molecular spin transport and spintronics in the time domain.

  13. Single photon response of photomultiplier tubes

    Beta or gamma rays, when directly incident on the window of an optically shielded photomultiplier tube, yield a typical single photon spectrum. The single photons are possibly generated in the glass window of the photomultiplier tube through excitation of atoms in glass by electrons. The coincidence resolving time has also been measured with a 60Co gamma source and a pair of optically shielded photomultiplier tubes detecting single photons. (orig.)

  14. An ab initio study of the size-dependent mechanical behavior of single-walled AlN nanotubes

    Hao, Jun-Hua; Wang, Yu-Fang; Yin, Yu-Hua; Jiang, Run; Wang, Yun-Feng; Jin, Qing-Hua

    2015-07-01

    Employing ab initio electronic structure calculations combined with the linear combination of atomic orbitals (LCAO) we have investigated a size dependence of mechanical behavior in single-walled AlN nanotubes with armchair and zigzag forms. A simple procedure of nanotubes construction based on the wurtzite (0 0 1) slab with monolayer rolling and subsequent cylindrical coordinate system introduction is suggested. The present calculations indicate that the Young's modulus and electronic band gap of these tubes are increased monotonically as the radius increases, but decreases with the Al-N bond length. In addition, the amount of charge transfer calculated by the Mulliken's population analysis is introduced to explain clearly the strength of bonding between Al and N atoms in single-walled AlN nanotubes.

  15. Tracheostomy tube - eating

    ... this page: //medlineplus.gov/ency/patientinstructions/000464.htm Tracheostomy tube - eating To use the sharing features on ... when you swallow foods or liquids. Eating and Tracheostomy Tubes When you get your tracheostomy tube, or ...

  16. photomultiplier tube

    A device to convert light into an electric signal (the name is often abbreviated to PM). Photomultipliers are used in all detectors based on scintillating material (i.e. based on large numbers of fibres which produce scintillation light at the passage of a charged particle). A photomultiplier consists of 3 main parts: firstly, a photocathode where photons are converted into electrons by the photoelectric effect; secondly, a multiplier chain consisting of a serie of dynodes which multiply the number of electron; finally, an anode, which collects the resulting current.

  17. photomultiplier tube

    Philips. 150AVP. A device to convert light into an electric signal (the name is often abbreviated to PM). Photomultipliers are used in all detectors based on scintillating material (i.e. based on large numbers of fibres which produce scintillation light at the passage of a charged particle). A photomultiplier consists of 3 main parts: firstly, a photocathode where photons are converted into electrons by the photoelectric effect; secondly, a multiplier chain consisting of a serie of dynodes which multiply the number of electron; finally, an anode, which collects the resulting current.

  18. The AB Staff Plan

    Boillot, J; Delahaye, J P; Myers, S; CERN. Geneva. AB Department

    2003-01-01

    The present report summarises the staff plan of the newly created Accelerators and Beams (AB) Division following the restructuring of the Accelerator Sector and covering the period 2003 to 2010. It underlines the refocusing of the staff on priority work, especially the LHC Project and is coherent with the recently adopted CERN Long Term Plan (LTP). It compares the requested and available manpower (both staff and industrial support) for each Project, Programme and Activity (PPA) split in work packages and highlights the missing manpower for each category of personnel.

  19. Ab initio simulation of helium inside carbon nanotubes

    In present work we consider the complex behaviour of quantum liquids like liquid He-4 inside carbon nanotubes. Interactions between helium atoms and carbon atoms of the short-length atomistic model and model with periodical boundary conditions of carbon nanotube were studied via ab initio quantum simulations. Effects of geometrical confinement of the tube on the He behaviour inside CNT (13,0) have been explored. Nanotubes with typical average diameter of 10 angstroms are under consideration.

  20. Titanium condenser tubes

    The corrosion resistance of titanium in sea water is extremely excellent, but titanium tubes are expensive, and the copper alloy tubes resistant in polluted sea water were developed, therefore they were not used practically. In 1970, ammonia attack was found on the copper alloy tubes in the air-cooled portion of condensers, and titanium tubes have been used as the countermeasure. As the result of the use, the galvanic attack an copper alloy tube plates with titanium tubes as cathode and the hydrogen absorption at titanium tube ends owing to excess electrolytic protection were observed, but the corrosion resistance of titanium tubes was perfect. These problems can be controlled by the application of proper electrolytic protection. The condensers with all titanium tubes adopted recently in USA are intended to realize perfectly no-leak condensers as the countermeasure to the corrosion in steam generators of PWR plants. Regarding large condensers of nowadays, three problems are pointed out, namely the vibration of condenser tubes, the method of joining tubes and tube plates, and the tubes of no coolant leak. These three problems in case of titanium tubes were studied, and the problem of the fouling of tubes was also examined. The intervals of supporting plates for titanium tubes should be narrowed. The joining of titanium tubes and titanium tube plates by welding is feasible and promising. The cleaning with sponge balls is effective to control fouling. (Kako, I.)