WorldWideScience

Sample records for ab electronic tubes

  1. Electronic components, tubes and transistors

    CERN Document Server

    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

  2. Electron accelerating unit for streak image tubes

    Indian Academy of Sciences (India)

    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.

  3. Ab initio density functional theory investigation of structural and electronic properties of silicon carbide nanotube bundles

    Energy Technology Data Exchange (ETDEWEB)

    Moradian, Rostam [Physics Department, Faculty of Science, Razi University, Kermanshah (Iran, Islamic Republic of); Nano Science and Technology Research Center, Razi University, Kermanshah (Iran, Islamic Republic of); Department of Nano Science, Computational Physical Science Research Laboratory, Institute for Studies in Theoretical Physics and Mathematics (IPM), P.O. Box 19395-5531, Tehran (Iran, Islamic Republic of)], E-mail: moradian.rostam@gmail.com; Behzad, Somayeh; Chegel, Raad [Physics Department, Faculty of Science, Razi University, Kermanshah (Iran, Islamic Republic of)

    2008-10-01

    By using ab initio density functional theory the structural and electronic properties of isolated and bundled (8,0) and (6,6) silicon carbide nanotubes (SiCNTs) are investigated. Our results show that for such small diameter nanotubes the inter-tube interaction causes a very small radial deformation, while band splitting and reduction of the semiconducting energy band gap are significant. We compared the equilibrium interaction energy and inter-tube separation distance of (8,0) SiCNT bundle with (10,0) carbon nanotube (CNT) bundle where they have the same radius. We found that there is a larger inter-tube separation and weaker inter-tube interaction in the (8,0) SiCNT bundle with respect to (10,0) CNT bundle, although they have the same radius.

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

    Science.gov (United States)

    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.

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

    DEFF Research Database (Denmark)

    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......, investigating the fundamental electronic properties of monolayer pairs. Quantitative band splittings and the electronic density are presented, along with effects of the layers’ relative alignment and comments on disordered systems, and for the first time, the effective electronic widths of such device...

  6. Electronic versus traditional chest tube drainage following lobectomy

    DEFF Research Database (Denmark)

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

    2015-01-01

    OBJECTIVES: Electronic drainage systems have shown superiority compared with traditional (water seal) drainage systems following lung resections, but the number of studies is limited. As part of a medico-technical evaluation, before change of practice to electronic drainage systems for routine...... 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...... time for chest tube removal, as well as length of hospitalization. RESULTS: A total of 105 patients were randomized. We found no significant difference between the electronic group and traditional group in optimal chest tube duration (HR = 0.83; 95% CI: 0.55-1.25; P = 0.367), actual chest tube duration...

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

    CERN Document Server

    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.

  8. Finite Elements in Ab Initio Electronic-Structure Calulations

    Science.gov (United States)

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

    Over the course of the past two decades, the density functional theory (DFT) (see e.g., [1]) of Hohenberg, Kohn, and Sham has proven to be an accurate and reliable basis for the understanding and prediction of a wide range of materials properties from first principles (ab initio), with no experimental input or empirical parameters. However, the solution of the Kohn-Sham equations of DFT is a formidable task and this has limited the range of physical systems which can be investigated by such rigorous, quantum mechanical means. In order to extend the interpretive and predictive power of such quantum mechanical theories further into the domain of "real materials", involving nonstoichiometric deviations, defects, grain boundaries, surfaces, interfaces, and the like; robust and efficient methods for the solution of the associated quantum mechanical equations are critical. The finite-element (FE) method (see e.g., [2]) is a general method for the solution of partial differential and integral equations which has found wide application in diverse fields ranging from particle physics to civil engineering. Here, we discuss its application to large-scale ab initio electronic-structure calculations.

  9. Thermal decomposition of propargyl alcohol: single pulse shock tube experimental and ab initio theoretical study.

    Science.gov (United States)

    Sharath, N; Reddy, K P J; Arunan, E

    2014-08-07

    Thermal decomposition of propargyl alcohol (C3H3OH), a molecule of interest in interstellar chemistry and combustion, was investigated using a single pulse shock tube in the temperature ranging from 953 to 1262 K. The products identified include acetylene, propyne, vinylacetylene, propynal, propenal, and benzene. The experimentally observed overall rate constant for thermal decomposition of propargyl alcohol was found to be k = 10((10.17 ± 0.36)) exp(-(39.70 ± 1.83)/RT) s(-1). Ab initio theoretical calculations were carried out to understand the potential energy surfaces involved in the primary and secondary steps of propargyl alcohol thermal decomposition. Transition state theory was used to predict the rate constants, which were then used and refined in a kinetic simulation of the product profile. The first step in the decomposition is C-O bond dissociation, leading to the formation of two important radicals in combustion, OH and propargyl. This has been used to study the reverse OH + propargyl radical reaction, about which there appears to be no prior work. Depending on the site of attack, this reaction leads to propargyl alcohol or propenal, one of the major products at temperatures below 1200 K. A detailed mechanism has been derived to explain all the observed products.

  10. Electron transit time measurements of 5-in photomultiplier tubes

    Science.gov (United States)

    Richards, T.; Peatross, J.; Ware, M.; Rees, L.

    2016-08-01

    We investigated the uniformity of electron transit times for two 5-in photomultiplier tubes: the Hamamatsu R1250 and the Adit B133D01S. We focused a highly attenuated short-pulse laser on the tubes while they were mounted on a programmable stage. The stage translated the tubes relative to the incident beam so that measurements could be made with light focused at points along a grid covering the entire photocathodes. A portion of the incident light was split from the incident beam and measured and recorded by a fast photodiode. Electron transit times were measured by computing the time delay between the recorded photodiode signal and photomultiplier signal using software constant-fraction discrimination. The Hamamatsu tube exhibited a uniform timing response that varied by no more than 1.7 ns. The Adit tube was much less uniform, with transit times that varied by as much as 57 ns. The Adit response also exhibited a spatially varying double-peak structure in its response. The technique described in this paper could be usefully employed by photomultiplier tube manufacturers to characterize the performance of their products.

  11. Miniature, low-power X-ray tube using a microchannel electron generator electron source

    Science.gov (United States)

    Elam, Wm. Timothy (Inventor); Kelliher, Warren C. (Inventor); Hershyn, William (Inventor); DeLong, David P. (Inventor)

    2011-01-01

    Embodiments of the invention provide a novel, low-power X-ray tube and X-ray generating system. Embodiments of the invention use a multichannel electron generator as the electron source, thereby increasing reliability and decreasing power consumption of the X-ray tube. Unlike tubes using a conventional filament that must be heated by a current power source, embodiments of the invention require only a voltage power source, use very little current, and have no cooling requirements. The microchannel electron generator comprises one or more microchannel plates (MCPs), Each MCP comprises a honeycomb assembly of a plurality of annular components, which may be stacked to increase electron intensity. The multichannel electron generator used enables directional control of electron flow. In addition, the multichannel electron generator used is more robust than conventional filaments, making the resulting X-ray tube very shock and vibration resistant.

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

    DEFF Research Database (Denmark)

    Shim, Irene; Gingerich, Karl. A.

    1999-01-01

    momenta of F-4(g) Ni+ and S-4(u) C-. The predicted ground state, (1)Sigma(+), is well separated from the dense manifold of excited states by an energy gap of 6465 cm(-1). Multi-reference configuration-interaction (MRCI) calculations result in r(e) = 1.621 Angstrom and omega(e) = 874 cm(-1) agreeing well......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...

  13. Thermal decomposition of NH2OH and subsequent reactions: ab initio transition state theory and reflected shock tube experiments.

    Science.gov (United States)

    Klippenstein, S J; Harding, L B; Ruscic, B; Sivaramakrishnan, R; Srinivasan, N K; Su, M-C; Michael, J V

    2009-09-24

    Primary and secondary reactions involved in the thermal decomposition of NH2OH are studied with a combination of shock tube experiments and transition state theory based theoretical kinetics. This coupled theory and experiment study demonstrates the utility of NH2OH as a high temperature source of OH radicals. The reflected shock technique is employed in the determination of OH radical time profiles via multipass electronic absorption spectrometry. O-atoms are searched for with atomic resonance absorption spectrometry. The experiments provide a direct measurement of the rate coefficient, k1, for the thermal decomposition of NH2OH. Secondary rate measurements are obtained for the NH2 + OH (5a) and NH2OH + OH (6a) abstraction reactions. The experimental data are obtained for temperatures in the range from 1355 to 1889 K and are well represented by the respective rate expressions: log[k/(cm3 molecule(-1) s(-1))] = (-10.12 +/- 0.20) + (-6793 +/- 317 K/T) (k1); log[k/(cm3 molecule(-1) s(-1))] = (-10.00 +/- 0.06) + (-879 +/- 101 K/T) (k5a); log[k/(cm3 molecule(-1) s(-1))] = (-9.75 +/- 0.08) + (-1248 +/- 123 K/T) (k6a). Theoretical predictions are made for these rate coefficients as well for the reactions of NH2OH + NH2, NH2OH + NH, NH + OH, NH2 + NH2, NH2 + NH, and NH + NH, each of which could be of secondary importance in NH2OH thermal decomposition. The theoretical analyses employ a combination of ab initio transition state theory and master equation simulations. Comparisons between theory and experiment are made where possible. Modest adjustments of predicted barrier heights (i.e., by 2 kcal/mol or less) generally yield good agreement between theory and experiment. The rate coefficients obtained here should be of utility in modeling NOx in various combustion environments.

  14. The Hydrated Electron -- Jekyll And Hyde In A Test Tube

    Science.gov (United States)

    Robinson, G. W.; Hameka, H. F.

    1987-01-01

    Experimental evidence pertaining to the structure of the hydrated electron is reviewed. In agreement with recent picosecond optoelectronic data, it is concluded that at low or moderate temperatures the hydrated electron is not an electron at all! Rather, it is very likely a hydrated semi-ionic pair (OH...H30)(aq), having the chemical properties of either OH-(aq) or H(aq). However, under certain conditions, where the hydrogen-bond structure of the solvent is weak, the hydrated electron may delocalize somewhat into the surrounding water medium.to become "its old self", behaving more like an electron in a cavity. This fragmented personality of one of chemistry's most celebrated fundamental particles is further substantiated by ab initio quantum mechanical calculations.

  15. A reconfigurable image tube using an external electronic image readout

    Science.gov (United States)

    Lapington, J. S.; Howorth, J. R.; Milnes, J. S.

    2005-08-01

    We have designed and built a sealed tube microchannel plate (MCP) intensifier for optical/NUV photon counting applications suitable for 18, 25 and 40 mm diameter formats. The intensifier uses an electronic image readout to provide direct conversion of event position into electronic signals, without the drawbacks associated with phosphor screens and subsequent optical detection. The Image Charge technique is used to remove the readout from the intensifier vacuum enclosure, obviating the requirement for additional electrical vacuum feedthroughs and for the readout pattern to be UHV compatible. The charge signal from an MCP intensifier is capacitively coupled via a thin dielectric vacuum window to the electronic image readout, which is external to the sealed intensifier tube. The readout pattern is a separate item held in proximity to the dielectric window and can be easily detached, making the system easily reconfigurable. Since the readout pattern detects induced charge and is external to the tube, it can be constructed as a multilayer, eliminating the requirement for narrow insulator gaps and allowing it to be constructed using standard PCB manufacturing tolerances. We describe two readout patterns, the tetra wedge anode (TWA), an optimized 4 electrode device similar to the wedge and strip anode (WSA) but with a factor 2 improvement in resolution, and an 8 channel high speed 50 ohm device, both manufactured as multilayer PCBs. We present results of the detector imaging performance, image resolution, linearity and stability, and discuss the development of an integrated readout and electronics device based on these designs.

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

    Science.gov (United States)

    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.

  17. Electronic Brake-Force Distribution Control Methods of ABS-Equipped Vehicles During Cornering Braking

    Institute of Scientific and Technical Information of China (English)

    WANG Guo-ye; LIU Zhao-du; MA Yue-feng; QI Zhi-quan

    2007-01-01

    Based on the dynamics of ABS-equipped vehicles during cornering braking,the electronic brakeforce distribution (EBD) control methods of ABS-equipped vehicles during cornering braking are proposed.According to the dynamics and the tire model under tire adhesion limit,the stability acceptance criteria of vehicles during cornering braking are proposed.According to the stability acceptance criteria and the ABS control,the EBD control methods of ABS-equipped vehicles during cornering braking are implemented by adjusting the threshold values of tires slip independently.The vehicle states during cornering braking at two typical initial velocities of the vehicle are analyzed by the EBD control methods,whose results indicate the EBD control methods can improve the braking performances of the vehicle during cornering braking comparing with the ABS control.

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

    DEFF Research Database (Denmark)

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

    2014-01-01

    , investigating the fundamental electronic properties of monolayer pairs. Quantitative band splittings and the electronic density are presented, along with effects of the layers’ relative alignment and comments on disordered systems, and for the first time, the effective electronic widths of such device...

  19. Ab initio quantum mechanical/molecular mechanical simulation of electron transfer process: fractional electron approach.

    Science.gov (United States)

    Zeng, Xiancheng; Hu, Hao; Hu, Xiangqian; Cohen, Aron J; Yang, Weitao

    2008-03-28

    Electron transfer (ET) reactions are one of the most important processes in chemistry and biology. Because of the quantum nature of the processes and the complicated roles of the solvent, theoretical study of ET processes is challenging. To simulate ET processes at the electronic level, we have developed an efficient density functional theory (DFT) quantum mechanical (QM)/molecular mechanical (MM) approach that uses the fractional number of electrons as the order parameter to calculate the redox free energy of ET reactions in solution. We applied this method to study the ET reactions of the aqueous metal complexes Fe(H(2)O)(6)(2+/3+) and Ru(H(2)O)(6)(2+/3+). The calculated oxidation potentials, 5.82 eV for Fe(II/III) and 5.14 eV for Ru(II/III), agree well with the experimental data, 5.50 and 4.96 eV, for iron and ruthenium, respectively. Furthermore, we have constructed the diabatic free energy surfaces from histogram analysis based on the molecular dynamics trajectories. The resulting reorganization energy and the diabatic activation energy also show good agreement with experimental data. Our calculations show that using the fractional number of electrons (FNE) as the order parameter in the thermodynamic integration process leads to efficient sampling and validate the ab initio QM/MM approach in the calculation of redox free energies.

  20. Local Trigger Electronics for the CMS Drift Tubes Muon detector

    CERN Document Server

    Travaglini, R

    2003-01-01

    In the CMS detector in preparation for the CERN LHC collider, the Drift Tubes Muon Chambers are equipped with mini-crates hosting custom electronics for fast data processing and local trigger generation. In particular the Trigger Server of a DTC consists of Track Sorter Slave ASICs and a Track Sorter Master system. The trigger electronics boards are in production, to be ready for the muon detector installation in the CMS barrel starting at the end of 2003.In this work, the performance of the Trigger Server will be discussed, on the basis both of high-statistics tests with predefined patterns and of test beam data collected at CERN, where a DTC was exposed to a muon beam having an LHC-like bunch structure. Finally, some system performance expectations, concerning radiation tolerance and signal transmission issues during LHC running, will be also discussed.

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

    CERN Document Server

    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...

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

    OpenAIRE

    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 pre...

  3. Electronic Power Conditioner for Ku-band Travelling Wave Tube

    Science.gov (United States)

    Kowstubha, Palle; Krishnaveni, K.; Ramesh Reddy, K.

    2017-04-01

    A highly sophisticated regulated power supply is known as electronic power conditioner (EPC) is required to energise travelling wave tubes (TWTs), which are used as RF signal amplifiers in satellite payloads. The assembly consisting of TWT and EPC together is known as travelling wave tube amplifier (TWTA). EPC is used to provide isolated and conditioned voltage rails with tight regulation to various electrodes of TWT and makes its RF performance independent of solar bus variations which are caused due to varying conditions of eclipse and sunlit. The payload mass and their power consumption is mainly due to the existence of TWTAs that represent about 35 % of total mass and about 70-90 % (based on the type of satellite application) of overall dc power consumption. This situation ensures a continuous improvement in the design of TWTAs and their associated EPCs to realize more efficient and light products. Critical technologies involved in EPCs are design and configuration, closed loop regulation, component and material selection, energy limiting of high voltage (HV) outputs and potting of HV card etc. This work addresses some of these critical technologies evolved in realizing and testing the state of art of EPC and it focuses on the design of HV supply with a HV and high power capability, up to 6 kV and 170 WRF, respectively required for a space TWTA. Finally, an experimental prototype of EPC with a dc power of 320 W provides different voltages required by Ku-band TWT in open loop configuration.

  4. Electronic Power Conditioner for Ku-band Travelling Wave Tube

    Science.gov (United States)

    Kowstubha, Palle; Krishnaveni, K.; Ramesh Reddy, K.

    2016-07-01

    A highly sophisticated regulated power supply is known as electronic power conditioner (EPC) is required to energise travelling wave tubes (TWTs), which are used as RF signal amplifiers in satellite payloads. The assembly consisting of TWT and EPC together is known as travelling wave tube amplifier (TWTA). EPC is used to provide isolated and conditioned voltage rails with tight regulation to various electrodes of TWT and makes its RF performance independent of solar bus variations which are caused due to varying conditions of eclipse and sunlit. The payload mass and their power consumption is mainly due to the existence of TWTAs that represent about 35 % of total mass and about 70-90 % (based on the type of satellite application) of overall dc power consumption. This situation ensures a continuous improvement in the design of TWTAs and their associated EPCs to realize more efficient and light products. Critical technologies involved in EPCs are design and configuration, closed loop regulation, component and material selection, energy limiting of high voltage (HV) outputs and potting of HV card etc. This work addresses some of these critical technologies evolved in realizing and testing the state of art of EPC and it focuses on the design of HV supply with a HV and high power capability, up to 6 kV and 170 WRF, respectively required for a space TWTA. Finally, an experimental prototype of EPC with a dc power of 320 W provides different voltages required by Ku-band TWT in open loop configuration.

  5. An ab initio electronic transport database for inorganic materials

    Science.gov (United States)

    Ricci, Francesco; Chen, Wei; Aydemir, Umut; Snyder, G. Jeffrey; Rignanese, Gian-Marco; Jain, Anubhav; Hautier, Geoffroy

    2017-07-01

    Electronic transport in materials is governed by a series of tensorial properties such as conductivity, Seebeck coefficient, and effective mass. These quantities are paramount to the understanding of materials in many fields from thermoelectrics to electronics and photovoltaics. Transport properties can be calculated from a material's band structure using the Boltzmann transport theory framework. We present here the largest computational database of electronic transport properties based on a large set of 48,000 materials originating from the Materials Project database. Our results were obtained through the interpolation approach developed in the BoltzTraP software, assuming a constant relaxation time. We present the workflow to generate the data, the data validation procedure, and the database structure. Our aim is to target the large community of scientists developing materials selection strategies and performing studies involving transport properties.

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

    Science.gov (United States)

    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.

  7. Ab initio calculations of yttrium nitride: structural and electronic properties

    Energy Technology Data Exchange (ETDEWEB)

    Zerroug, S.; Ali Sahraoui, F. [Universite Ferhat Abbas, Laboratoire d' Optoelectronique et Composants, Departement de Physique, Setif (Algeria); Bouarissa, N. [King Khalid University, Department of Physics, Faculty of Science, P.O. Box 9004, Abha (Saudi Arabia)

    2009-11-15

    Using first principles total energy calculations within the full-potential linearized augmented plane wave method, we have studied the structural and electronic properties of yttrium nitride (YN) in the three phases, namely wurtzite, caesium chloride and rocksalt structures. The calculations are performed at zero and under hydrostatic pressure. In agreement with previous findings, it is found that the favored phase for YN is the rocksalt-like structure. We predict that at zero pressure YN in the rocksalt structure is a semiconductor with an indirect bandgap of 0.8 eV. A phase transition from a rocksalt to a caesium chloride structure is found to occur at {proportional_to}134 GPa. Besides, a transition from an indirect ({gamma}-X) bandgap semiconductor to a direct (X-X) one is predicted at pressure of {proportional_to}84 GPa. For the electron effective mass of rocksalt YN, these are the first results, to our knowledge. The information derived from the present study may be useful for the use of YN as an active layer in electronic devices such as diodes and transistors. (orig.)

  8. Ab initio electronic-structure calculations on the Nb/Zr multilayer system

    NARCIS (Netherlands)

    Leuken, H. v.; Czyżyk, M.T.; Springelkamp, F.; Groot, R.A. de

    1990-01-01

    Ab initio electronic-structure calculations are performed for the Nb/Zr metallic multilayer system in the coherent bcc structure and in the incoherent bcc/hcp structure, observed for small and larger modulation wavelengths, respectively. A new calculational scheme, the localized-spherical-wave

  9. Ab Initio Study of Electronic States of Astrophysically Important Molecules

    Science.gov (United States)

    Valiev, R. R.; Berezhnoy, A. A.; Minaev, B. F.; Chernov, V. E.; Cherepanov, V. N.

    2016-08-01

    A study of electronic states of LiO, NaO, KO, MgO, and CaO molecules has been performed. Potential energy curves of the investigated molecules have been constructed within the framework of the XMC-QDPT2 method. Lifetimes and efficiencies of photolysis mechanisms of these monoxides have been estimated within the framework of an analytical model of photolysis. The results obtained show that oxides of the considered elements in the exospheres of the Moon and Mercury are destroyed by solar photons during the first ballistic flight.

  10. Electronic excitation induced amorphization in titanate pyrochlores: an ab initio molecular dynamics study

    Science.gov (United States)

    Xiao, H. Y.; Weber, W. J.; Zhang, Y.; Zu, X. T.; Li, S.

    2015-01-01

    The response of titanate pyrochlores (A2Ti2O7, A = Y, Gd and Sm) to electronic excitation is investigated utilizing an ab initio molecular dynamics method. All the titanate pyrochlores are found to undergo a crystalline-to-amorphous structural transition under a low concentration of electronic excitations. The transition temperature at which structural amorphization starts to occur depends on the concentration of electronic excitations. During the structural transition, O2-like molecules are formed, and this anion disorder further drives cation disorder that leads to an amorphous state. This study provides new insights into the mechanisms of amorphization in titanate pyrochlores under laser, electron and ion irradiations. PMID:25660219

  11. Understanding the Electronic Structure of the a-B5C:Hx-to-Metal Interface

    Science.gov (United States)

    2016-06-01

    tube/straw-based; and, (3) semiconductor -based materials and transduction methods. Of the scintillator -based methods, viable embodiments include: (a... semiconductor technologies, they remain in the fundamental research stage. A number of authors have reported the successful fabrication of direct...electron blocking electrode. The current–voltage study of metal–insulator–metal heterostructures with various metals/ semiconductors revealed that all

  12. Ab initio electronic structure study of one-electron reduction of polychlorinated ethylenes.

    Science.gov (United States)

    Bylaska, Eric J; Dupuis, Michel; Tratnyek, Paul G

    2005-07-07

    Polychlorethylene radicals, anions, and radical anions are potential intermediates in the reduction of polychlorinated ethylenes (C(2)Cl(4), C(2)HCl(3), trans-C(2)H(2)Cl(2), cis-C(2)H(2)Cl(2), 1,1-C(2)H(2)Cl(2), C(2)H(3)Cl). Ab initio electronic structure methods were used to calculate the thermochemical properties, (298.15 K), S degrees (298.15 K,1 bar), and DeltaG(S)(298.15 K, 1 bar) of 37 different polychloroethylenyl radicals, anions, and radical anion complexes, C(2)H(y)Cl(3)(-)(y)(*), C(2)H(y)Cl(3)(-)(y)(-), and C(2)H(y))Cl(4)(-)(y)(*)(-) for y = 0-3, for the purpose of characterizing reduction mechanisms of polychlorinated ethylenes. In this study, 8 radicals, 7 anions, and 22 radical anions were found to have stable structures, i.e., minima on the potential energy surfaces. This multitude of isomers for C(2)H(y)Cl(4)(-)(y)(*)(-) radical anion complexes are pi*, sigma*, and -H...Cl(-) structures. Several stable pi* radical anionic structures were obtained for the first time through the use of restricted open-shell theories. On the basis of the calculated thermochemical estimates, the overall reaction energetics (in the gas phase and aqueous phase) for several mechanisms of the first electron reduction of the polychlorinated ethylenes were determined. In almost all of the gas-phase reactions, the thermodynamically most favorable pathways involve -H...Cl(-) complexes of the C(2)H(y)Cl(4)(-)(y)(*)(-) radical anion, in which a chloride ion is loosely bound to a hydrogen of a C(2)H(x)Cl(2)(-)(x))(*) radical. The exception is for C(2)Cl(4), in which the most favorable anionic structure is a loose sigma* radical anion complex, with a nearly iso-energetic pi* radical anion. Solvation significantly changes the product energetics with the thermodynamically most favorable pathway leading to C(2)H(y)Cl(3)(-)(y)(*) + Cl(-). The results suggest that a higher degree of chlorination favors reduction, and that reduction pathways involving the C(2)H(y)Cl(3)(-)(y)(-) anions

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

    Science.gov (United States)

    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.

  14. Ab-initio electronic structure method for substitutional disorder applied to iron-based superconductors

    Energy Technology Data Exchange (ETDEWEB)

    Herbig, Alexander

    2016-02-12

    An ab-initio electronic structure method for substitutionally disordered real materials is developed within a pseudopotential density functional theory approach. The method is validated against exact diagonalization and for simple disordered CuZn alloys. The developed method is applied to iron-based superconductors. In particular, band renormalization effects due to various chemical substitutions in BaFe{sub 2}As{sub 2} are investigated and their Cooper pair breaking effects are compared.

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

    Science.gov (United States)

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

    2016-08-01

    Ultrafast laser measurements probe the nonequilibrium 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 semiempirical 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 phonon-assisted intraband transitions, facilitating complete theoretical predictions of the time-resolved optical probe signatures in ultrafast laser experiments.

  16. Numerical Simulation of the Medical Linear Accelerator Electron Beams Absorption by ABS-Plastic doped with Metal

    Science.gov (United States)

    Stuchebrov, S. G.; Miloichikova, I. A.; Krasnykh, A. A.

    2016-07-01

    In this paper the numerical simulation results of the dose spatial distribution of the medical electron beams in ABS-plastic doped with different concentrations of lead and zinc are shown. The dependences of the test material density on the lead and zinc mass concentrations are illustrated. The depth dose distributions of the medical electron beams in the modified ABS-plastic for three energies 6 MeV, 12 MeV and 20 MeV are tested. The electron beam shapes in the transverse plane in ABS-plastic doped with different concentrations of lead and zinc are presented.

  17. Ab initio downfolding for electron-phonon-coupled systems: Constrained density-functional perturbation theory

    Science.gov (United States)

    Nomura, Yusuke; Arita, Ryotaro

    2015-12-01

    We formulate an ab initio downfolding scheme for electron-phonon-coupled systems. In this scheme, we calculate partially renormalized phonon frequencies and electron-phonon coupling, which include the screening effects of high-energy electrons, to construct a realistic Hamiltonian consisting of low-energy electron and phonon degrees of freedom. We show that our scheme can be implemented by slightly modifying the density functional-perturbation theory (DFPT), which is one of the standard methods for calculating phonon properties from first principles. Our scheme, which we call the constrained DFPT, can be applied to various phonon-related problems, such as superconductivity, electron and thermal transport, thermoelectricity, piezoelectricity, dielectricity, and multiferroicity. We believe that the constrained DFPT provides a firm basis for the understanding of the role of phonons in strongly correlated materials. Here, we apply the scheme to fullerene superconductors and discuss how the realistic low-energy Hamiltonian is constructed.

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

    Science.gov (United States)

    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.

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

    CERN Document Server

    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.

  20. The effects of magnetic annealing of transition metal alloys deduced from ab initio electronic structure calculations

    Energy Technology Data Exchange (ETDEWEB)

    Razee, S.S.A.; Staunton, J.B. [Department of Physics, University of Warwick, Coventry (United Kingdom); Ginatempo, B.; Bruno, E. [Dipartimento di Fisica and Unita INFM, Universita di Messina, Messina (Italy); Pinski, F.J. [Department of Physics, University of Cincinnati, OH (United States)

    2001-09-24

    A theory is presented for describing the effects of annealing magnetic alloys in magnetic fields. It has an ab initio spin-polarized relativistic Korringa-Kohn-Rostoker coherent potential approximation (KKR-CPA) electronic structure basis and uses the framework of concentration waves. Alloys which would otherwise be soft magnets are found experimentally to develop directional chemical order and significant uniaxial anisotropy when annealed in magnetic fields. Our approach is able to provide a quantitative description of these effects together with the underlying electronic mechanisms. We describe applications to the soft magnetic alloys permalloy and FeCo. (author)

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

    DEFF Research Database (Denmark)

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

    2009-01-01

    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 we find a strong reduction in electron transmission due to localized states in certain regions of the structure......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...

  2. Geometry dependent structural and electronic properties of CdS nanowires: An ab-inito study

    Science.gov (United States)

    Khan, Md Shahzad; Srivastava, Anurag

    2017-01-01

    Cadmium sulphide nanowires in wurtzite hexagonal and triangular shape have been investigated using density functional theory based ab initio approach. Stability of these nanowires increases with enlarging diameter, evaluated in terms of formation energies. The increase in diameter of these geometric nanowires, reduces the bandgap, however increases the electronic charge carrier mobility. Electron difference density contour analysis reveal almost similar distribution of charges over diametrically large triangular and hexagonal nanowires. These observations further verified for almost same effective mass of negative and positive charge carriers along the length of large diameter nanowires and may be considered for their use in solar cells and Gas/chemical sensors.

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

    CERN Document Server

    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

  4. Hydrated Electron Transfer to Nucleobases in Aqueous Solutions Revealed by Ab Initio Molecular Dynamics Simulations.

    Science.gov (United States)

    Zhao, Jing; Wang, Mei; Fu, Aiyun; Yang, Hongfang; Bu, Yuxiang

    2015-08-03

    We present an ab initio molecular dynamics (AIMD) simulation study into the transfer dynamics of an excess electron from its cavity-shaped hydrated electron state to a hydrated nucleobase (NB)-bound state. In contrast to the traditional view that electron localization at NBs (G/A/C/T), which is the first step for electron-induced DNA damage, is related only to dry or prehydrated electrons, and a fully hydrated electron no longer transfers to NBs, our AIMD simulations indicate that a fully hydrated electron can still transfer to NBs. We monitored the transfer dynamics of fully hydrated electrons towards hydrated NBs in aqueous solutions by using AIMD simulations and found that due to solution-structure fluctuation and attraction of NBs, a fully hydrated electron can transfer to a NB gradually over time. Concurrently, the hydrated electron cavity gradually reorganizes, distorts, and even breaks. The transfer could be completed in about 120-200 fs in four aqueous NB solutions, depending on the electron-binding ability of hydrated NBs and the structural fluctuation of the solution. The transferring electron resides in the π*-type lowest unoccupied molecular orbital of the NB, which leads to a hydrated NB anion. Clearly, the observed transfer of hydrated electrons can be attributed to the strong electron-binding ability of hydrated NBs over the hydrated electron cavity, which is the driving force, and the transfer dynamics is structure-fluctuation controlled. This work provides new insights into the evolution dynamics of hydrated electrons and provides some helpful information for understanding the DNA-damage mechanism in solution. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

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

    Energy Technology Data Exchange (ETDEWEB)

    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.

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

    Science.gov (United States)

    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.

  7. Ab initio prediction of the electronic and optical excitations in polythiophene: Isolated chains versus bulk polymer

    Science.gov (United States)

    van der Horst, J.-W.; Bobbert, P. A.; de Jong, P. H. L.; Michels, M. A. J.; Brocks, G.; Kelly, P. J.

    2000-06-01

    We calculate the electronic and optical excitations of polythiophene using the GW (G stands for one-electron Green function, W for the screened Coulomb interaction) approximation for the electronic self-energy, and include excitonic effects by solving the electron-hole Bethe-Salpeter equation. Two different situations are studied: excitations on isolated chains and excitations on chains in crystalline polythiophene. The dielectric tensor for the crystalline situation is obtained by modeling the polymer chains as polarizable line objects, with a long-wavelength polarizability tensor obtained from the ab initio polarizability function of the isolated chain. With this model dielectric tensor we construct a screened interaction for the crystalline case, including both intra- and interchain screening. In the crystalline situation both the quasiparticle band gap and the exciton binding energies are drastically reduced in comparison with the isolated chain. However, the optical gap is hardly affected. We expect this result to be relevant for conjugated polymers in general.

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

    Energy Technology Data Exchange (ETDEWEB)

    Khalil, Hossain; Brites, Vincent; Quere, Frederic Le [Universite Paris-Est, Laboratoire de Modelisation et Simulation Multi Echelle, UMR 8208 CNRS, Batiment Lavoisier, 5 boulevard Descartes, Champs sur Marne, 77454 Marne-la-Vallee, Cedex 2 (France); Leonard, Celine, E-mail: celine.leonard@univ-paris-est.fr [Universite Paris-Est, Laboratoire de Modelisation et Simulation Multi Echelle, UMR 8208 CNRS, Batiment Lavoisier, 5 boulevard Descartes, Champs sur Marne, 77454 Marne-la-Vallee, Cedex 2 (France)

    2011-07-28

    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, X{sup 1}{Sigma}{sup +}, a{sup 3}{Pi}, A'{sup 1{Pi}}, b{sup 3}{Sigma}{sup +} and A{sup 1}{Sigma}{sup +}, 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: {yields} The five lowest electronic states of Cao have been determined ab initio at a high level of accuracy. {yields} Large active space, core-valence correlation and configuration interaction are required. {yields} The multi-configurational nature of the electronic ground state is confirmed as well as its monovalent and divalent ionic nature using dipole moment analysis. {yields} 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, X{sup 1}{Sigma}{sup +}, a{sup 3}{Pi}, A'{sup 1}{Pi}, b{sup 3}{Sigma}{sup +} and A{sup 1

  9. Ab initio study of structural, electronic, and thermal properties of Ir1-xRhx alloys

    Directory of Open Access Journals (Sweden)

    Sh. Ahmed

    2015-06-01

    Full Text Available The structural, electronic, mechanical and thermal properties of Ir1-xRhx alloys was studied systematically using ab initio density functional theory at different concentration (x = 0.00, 0.25, 0.50, 0.75, 1.00. The Special Quasirandom Structure method was used to make the alloys with FCC structure with four atoms per unit cell. The ground state properties such as lattice constant and bulk modulus were calculated to find the equilibrium atomic position for stable alloys. The calculated ground state properties are in good agreement with the experimental and previously presented other theoretical data. The electronic band structure and density of states were calculated to study the electronic properties for these alloys at different concentration. The electronic properties substantiate metallic behavior of alloys. The first principle density functional perturbation theory as implemented in quasiharmonic approximation was used for the calculation of thermal properties. We have calculated the thermal properties such the Debye temperatures, vibration energy, entropy, constant-volume specific heat and internal energy. The ab initio linear-response method was used for phonon densities of states calculations.

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

    CERN Document Server

    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...

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

    CERN Document Server

    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...

  12. Electronic Transport in Monolayer Graphene with Extreme Physical Deformation: ab Initio Density Functional Calculation

    CERN Document Server

    Gao, Haiyuan; Li, Meijiao; Guo, Zhendong; Chen, Hongshen; Jin, Zhonghe; Yu, Bin

    2011-01-01

    Electronic transport properties of monolayer graphene with extreme physical bending up to 90o angle are studied using ab Initio first-principle calculations. The importance of key structural parameters including step height, curvature radius and bending angle are discussed how they modify the transport properties of the deformed graphene sheet comparing to the corresponding flat ones. The local density of state reveals that energy state modification caused by the physical bending is highly localized. It is observed that the transport properties of bent graphene with a wide range of geometrical configurations are insensitive to the structural deformation in the low-energy transmission spectra, even in the extreme case of bending. The results support that graphene, with its superb electromechanical robustness, could serve as a viable material platform in a spectrum of applications such as photovoltaics, flexible electronics, OLED, and 3D electronic chips.

  13. Ab Initio Quantum Monte Carlo Simulation of the Warm Dense Electron Gas in the Thermodynamic Limit

    Science.gov (United States)

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

    2016-10-01

    We perform ab initio quantum Monte Carlo (QMC) simulations of the warm dense uniform electron gas in the thermodynamic limit. By combining QMC data with the linear response theory, we are able to remove finite-size errors from the potential energy over the substantial parts of the warm dense regime, overcoming the deficiencies of the existing finite-size corrections by Brown et al. [Phys. Rev. Lett. 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 Fxc of the macroscopic electron gas with an unprecedented accuracy of |Δ V |/|V |,|Δ Fxc|/|F |xc˜10-3 . A comparison of our new data to the recent parametrization of Fxc by Karasiev et al. [Phys. Rev. Lett. 112, 076403 (2014)] reveals significant deviations to the latter.

  14. All Electron ab initio Investigations of the Three Lowest Lying Electronic States of the RuC Molecule

    DEFF Research Database (Denmark)

    Shim, Irene; Gingerich, K. A.

    2000-01-01

    The three lowest-lying electronic states of RuC, (1)Sigma(+), (3)Delta, and (1)Delta, have been investigated by performing all-electron ab initio multi-configuration self-consistent-field (CASSCF) and multi-reference configuration interaction (MRCI) calculations including relativistic corrections....... The electronic ground state is derived as (1)Sigma(+) with the spectroscopic constants r(e) = 1.616 Angstrom and omega(e) = 1085 cm(-1). The lowest-lying excited state, (3)Delta, has r(e) = 1.632 Angstrom, omega(e) = 1063 cm(-1), and T-e = 912 cm(-1). These results are consistent with recent spectroscopic values....... The chemical bonds in all three lowest-lying states are triple bonds composed of one sigma and two pi bonds. (C) 2000 Elsevier Science B.V. All rights reserved....

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

    Energy Technology Data Exchange (ETDEWEB)

    Kato, Hidetoshi, E-mail: katou-h@aist.go.jp [Research Institute for Measurement and Analytical Instrumentation (RIMA), National Metrology Institute of Japan (NMIJ), National Institute of Advanced Industrial Science and Technology - AIST, Tsukuba-Central 2, 1-1-1 Umezono, Tsukuba, Ibaraki 305-8568 (Japan); O' Rourke, Brian E.; Suzuki, Ryoichi [Research Institute for Measurement and Analytical Instrumentation (RIMA), National Metrology Institute of Japan (NMIJ), National Institute of Advanced Industrial Science and Technology - AIST, Tsukuba-Central 2, 1-1-1 Umezono, Tsukuba, Ibaraki 305-8568 (Japan); Wang, Jiayu; Ooi, Takashi; Nakajima, Hidetoshi [Pureron Japan Co., Ltd., 1-37 Yoshima Industrial Park, Iwaki, Fukushima, 970-1144 (Japan)

    2016-01-21

    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.

  16. Multiscale modeling of femtosecond laser irradiation on copper film with electron thermal conductivity from ab initio calculation

    CERN Document Server

    Ji, Pengfei

    2016-01-01

    By combining ab initio quantum mechanics calculation and Drude model, electron temperature and lattice temperature dependent electron thermal conductivity is calculated and implemented into a multiscale model of laser material interaction, which couples the classical molecular dynamics and two-temperature model. The results indicated that the electron thermal conductivity obtained from ab initio calculation leads to faster thermal diffusion than that using the electron thermal conductivity from empirical determination, which further induces deeper melting region, larger number of density waves travelling inside the copper film and more various speeds of atomic clusters ablated from the irradiated film surface.

  17. The electronic structure of MgO nanotubes. An ab initio quantum mechanical investigation.

    Science.gov (United States)

    El-Kelany, Khaled E; Ferrabone, Matteo; Rérat, Michel; Carbonnière, Philippe; Zicovich-Wilson, Claudio M; Dovesi, Roberto

    2013-08-28

    The structural, vibrational and response properties of the (n,0) and (m,m) MgO nanotubes are computed by using a Gaussian type basis set, a hybrid functional (B3LYP) and the CRYSTAL09 code. Tubes in the range 6 ≤ n ≤ 140 and 3 ≤ m ≤ 70 were considered, being n = 2 × m the number of MgO units in the unit cell (so, the maximum number of atoms is 280). Tubes are built by rolling up the fully relaxed 2-D conventional cell (2 MgO units, with oxygen atoms protruding from the Mg plane alternately up and down by 0.38 Å). The relative stability of the (n,0) with respect to the (m,m) family, the relaxation energy and equilibrium geometry, the band gap, the IR vibrational frequencies and intensities, and the electronic and ionic contributions to the polarizability are reported. All these properties are shown to converge smoothly to the monolayer values. Absence of negative vibrational frequencies confirms that the tubes have a stable structure. The parallel component of the polarizability α(∥) converges very rapidly to the monolayer value, whereas α(⊥) is still changing at n = 140; however, when extrapolated to very large n values, it coincides with the monolayer value to within 1%. The electronic contribution to α is in all cases (α(∥) and α(⊥); 6 ≤ n ≤ 140) smaller than the vibrational contribution by about a factor of three, at variance with respect to more covalent tubes such as the BN ones, for which the ratio between the two contributions is reversed.

  18. Electron beam assisted field evaporation of insulating nanowires/tubes

    Energy Technology Data Exchange (ETDEWEB)

    Blanchard, N. P., E-mail: nicholas.blanchard@univ-lyon1.fr; Niguès, A.; Choueib, M.; Perisanu, S.; Ayari, A.; Poncharal, P.; Purcell, S. T.; Siria, A.; Vincent, P. [Institut Lumière Matière, UMR5306 Université Lyon 1-CNRS, Université de Lyon, 69622 Villeurbanne Cedex (France)

    2015-05-11

    We demonstrate field evaporation of insulating materials, specifically BN nanotubes and undoped Si nanowires, assisted by a convergent electron beam. Electron irradiation leads to positive charging at the nano-object's apex and to an important increase of the local electric field thus inducing field evaporation. Experiments performed both in a transmission electron microscope and in a scanning electron microscope are presented. This technique permits the selective evaporation of individual nanowires in complex materials. Electron assisted field evaporation could be an interesting alternative or complementary to laser induced field desorption used in atom probe tomography of insulating materials.

  19. Multiple excitons and the electron phonon bottleneck in semiconductor quantum dots: An ab initio perspective

    Science.gov (United States)

    Prezhdo, Oleg V.

    2008-07-01

    The article presents the current perspective on the nature of photoexcited states in semiconductor quantum dots (QDs). The focus is on multiple excitons and photo-induced electron-phonon dynamics in PbSe and CdSe QDs, and the advocated view is rooted in the results of ab initio studies in both energy and time domains. As a new type of material, semiconductor QDs represent the borderline between chemistry and physics, exhibiting both molecular and bulk-like properties. Similar to atoms and molecules, the electronic spectra of QD show discrete bands. Just as bulk semiconductors, QDs comprise multiple copies of the elementary unit cell, and are characterized by valence and conduction bands. The electron-phonon coupling in QDs is weaker than in molecules, but stronger than in bulk semiconductors. Unlike either material, the QD properties can be tuned continuously by changing QD size and shape. The molecular and bulk points of view often lead to contradicting conclusions. For example, the molecular view suggests that the excitations in QDs should exhibit strong electron-correlation (excitonic) effects, and that the electron-phonon relaxation should be slow due to the discrete nature of the optical bands and the mismatch of the electronic energy gaps with vibrational frequencies. In contrast, a finite-size limit of bulk properties indicates that the kinetic energy of quantum confinement should be significantly greater than excitonic effects and that the electron-phonon relaxation inside the quasi-continuous bands should be efficient. Such qualitative differences have generated heated discussions in the literature. The great potential of QDs for a variety of applications, including photovoltaics, spintronics, lasers, light-emitting diodes, and field-effect transistors makes it crutual to settle the debates. By synthesizing different viewpoints and presenting a unified atomistic picture of the excited state processes, our ab initio analysis clarifies the controversies

  20. Molecular potentials and wave function mapping by high-resolution electron spectroscopy and ab initio calculations

    Energy Technology Data Exchange (ETDEWEB)

    Kimberg, Victor, E-mail: victor.kimberg@pks.mpi.de [Max Planck Institute for the Physics of Complex Systems, Nöthnitzer Straße 38, 01187 Dresden (Germany); Miron, Catalin, E-mail: miron@synchrotron-soleil.fr [Synchrotron SOLEIL, l’Orme des Merisiers, Saint-Aubin, BP 48, FR-91192 Gif-sur-Yvette Cedex (France)

    2014-08-15

    Highlights: • Some studies related to the vibrational wave functions mapping phenomenon are reviewed. • The core-excited vibrational wave functions were mapped using dissociative and bound final states. • High-resolution experimental data is accompanied by ab initio calculations. • The mapping phenomenon allows one to extract constants of the molecular potentials. • The mapping techniques are general and can be applied for the study of many systems. - Abstract: The recent development of high brightness 3{sup rd} generation soft X-ray sources and high energy resolution electron spectrometers made it possible to accurately trace quantum phenomena associated to the vibrational dynamics in core-excited molecules. The present paper reviews the recent results on mapping of vibrational wave functions and molecular potentials based on electron spectroscopy. We discuss and compare the mapping phenomena in various systems, stressing the advantages of the resonant X-ray scattering for studying of the nuclear dynamics and spectroscopic constants of small molecules. The experimental results discussed in the paper are most often accompanied by state-of-the-art ab initio calculations allowing for a deeper understanding of the quantum effects. Besides its fundamental interest, the vibrational wave function mapping is shown to be useful for the analysis of core- and valence-excited molecular states based on the reflection principle.

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

    Science.gov (United States)

    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.

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

    CERN Document Server

    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.

  3. Molecular Kohn-Sham exchange-correlation potential from the correlated ab initio electron density

    Science.gov (United States)

    Gritsenko, Oleg V.; van Leeuwen, Robert; Baerends, Evert Jan

    1995-09-01

    The molecular Kohn-Sham (KS) exchange-correlation potential vxc has been constructed for LiH from the correlated ab initio density ρ by means of the simple iterative procedure developed by van Leeuwen and Baerends [Phys. Rev. A 49, 2421 (1994)]. The corresponding KS energy characteristics, such as the kinetic energy of noninteracting particles Ts, kinetic part of the exchange-correlation energy Tc, and energy of the highest occupied molecular orbital ɛN, have been obtained with reasonable accuracy. A relation between the form of vxc and the electronic structure of LiH has been discussed. Test calculations for the two-electron H2 molecule have shown the efficiency of the procedure.

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

    DEFF Research Database (Denmark)

    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...

  5. Condensed-matter ab initio approach for strongly correlated electrons: Application to a quantum spin liquid candidate

    Energy Technology Data Exchange (ETDEWEB)

    Yamaji, Youhei [Quantum-Phase Electronics Center, The University of Tokyo, Hongo 7-3-1, Bunkyo-ku, Tokyo, 113-8656 (Japan)

    2015-12-31

    Recently, condensed-matter ab initio approaches to strongly correlated electrons confined in crystalline solids have been developed and applied to transition-metal oxides and molecular conductors. In this paper, an ab initio scheme based on constrained random phase approximations and localized Wannier orbitals is applied to a spin liquid candidate Na{sub 2}IrO{sub 3} and is shown to reproduce experimentally observed specific heat.

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

    Energy Technology Data Exchange (ETDEWEB)

    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.

  7. Ab-initio crystal structure analysis and refinement approaches of oligo p-benzamides based on electron diffraction data

    DEFF Research Database (Denmark)

    Gorelik, Tatiana E; van de Streek, Jacco; Kilbinger, Andreas F M

    2012-01-01

    Ab-initio crystal structure analysis of organic materials from electron diffraction data is presented. The data were collected using the automated electron diffraction tomography (ADT) technique. The structure solution and refinement route is first validated on the basis of the known crystal stru...

  8. Electronic Structure and Physical-Chemistry Property Relationship for Oxazole Derivatives by Ab Initio and DFT Methods

    OpenAIRE

    2011-01-01

    The geometric, electronic structure, effect of the substitution, and structure physical-chemistry relationship for oxazoles derivatives have been studied by ab initio and DFT theory. In the present work, the calculated values, namely, net charges, bond lengths, dipole moments, electron affinities, heats of formation, and QSAR properties are reported and discussed in terms of the reactivity of oxazole derivatives.

  9. Electronic Structure and Physical-Chemistry Property Relationship for Oxazole Derivatives by Ab Initio and DFT Methods

    Directory of Open Access Journals (Sweden)

    Salah Belaidi

    2011-01-01

    Full Text Available The geometric, electronic structure, effect of the substitution, and structure physical-chemistry relationship for oxazoles derivatives have been studied by ab initio and DFT theory. In the present work, the calculated values, namely, net charges, bond lengths, dipole moments, electron affinities, heats of formation, and QSAR properties are reported and discussed in terms of the reactivity of oxazole derivatives.

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

    Directory of Open Access Journals (Sweden)

    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.

  11. In tube integrated electronic nose system on a flexible polymer substrate.

    Science.gov (United States)

    Kinkeldei, Thomas; Zysset, Christoph; Münzenrieder, Niko; Petti, Luisa; Tröster, Gerhard

    2012-10-12

    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 sensor performance similar to an unbent sensor.

  12. Ab initio transport calculations of molecular wires with electron-phonon couplings

    Science.gov (United States)

    Hirose, Kenji; Kobayashi, Nobuhiko

    2009-03-01

    Understanding of electron transport through nanostructures becomes important with the advancement of fabrication process to construct atomic-scale devices. Due to the drastic change of transport properties by contact conditions to electrodes in local electric fields, first-principles calculation approaches are indispensable to understand and characterize the transport properties of nanometer-scale molecular devices. Here we study the transport properties of molecular wires between metallic electrodes, especially focusing on the effects of contacts to electrodes and of the electron-phonon interactions. We use an ab initio calculation method based on the scattering waves, which are obtained by the recursion-transfer-matrix (RTM) method, combined with non-equilibrium Green's function (NEGF) method including the electron-phonon scatterings. We find that conductance shows exponential behaviors as a function of the length of molecular wires due to tunneling process determined by the HOMO-LUMO energy gap. From the voltage drop behaviors inside the molecular wires, we show that the contact resistances are dominant source for the bias drop and thus are related to local heating. We will present the electron-phonon coupling effects at contact on the inelastic scattering and discuss on the local heating and local temperature, comparing them with those of metallic atomic wires.

  13. Towards an ab-initio treatment of nonlocal electronic correlations with dynamical vertex approximation

    Science.gov (United States)

    Galler, Anna; Gunacker, Patrik; Tomczak, Jan; Thunström, Patrik; Held, Karsten

    Recently, approaches such as the dynamical vertex approximation (D ΓA) or the dual-fermion method have been developed. These diagrammatic approaches are going beyond dynamical mean field theory (DMFT) by including nonlocal electronic correlations on all length scales as well as the local DMFT correlations. Here we present our efforts to extend the D ΓA methodology to ab-initio materials calculations (ab-initio D ΓA). Our approach is a unifying framework which includes both GW and DMFT-type of diagrams, but also important nonlocal correlations beyond, e.g. nonlocal spin fluctuations. In our multi-band implementation we are using a worm sampling technique within continuous-time quantum Monte Carlo in the hybridization expansion to obtain the DMFT vertex, from which we construct the reducible vertex function using the two particle-hole ladders. As a first application we show results for transition metal oxides. Support by the ERC project AbinitioDGA (306447) is acknowledged.

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

    Science.gov (United States)

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

    2002-01-01

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

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

    Energy Technology Data Exchange (ETDEWEB)

    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 electronic structure, magnetism, and magnetocrystalline anisotropy of UGa2

    Science.gov (United States)

    Diviš, Martin; Richter, Manuel; Eschrig, Helmut; Steinbeck, Lutz

    1996-04-01

    Ab initio electronic structure calculations for the intermetallic compound UGa2 were performed using an optimized linear combination of atomic orbitals method based on the local spin density approximation. Three separate calculations were done treating the uranium 5f states as band states and as localized states with occupation two and three, respectively. In the itinerant approach, spin and orbital moments, magnetocrystalline anisotropy, and the Sommerfeld constant were calculated and found to deviate significantly from the related experimental data. In the localized approach, crystal field parameters were obtained for the 5f states, which have been treated by self-interaction corrected local-density theory. This approach with 5f2 occupation is shown to provide reasonable results for the anisotropy of the susceptibility, for the field dependence of the magnetic moments, and for the Sommerfeld constant.

  17. {ital Ab initio} electronic structure, magnetism, and magnetocrystalline anisotropy of UGa{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Divis, M. [Department of Metal Physics, Charles University, Ke Karlovu 5, 121 16 Prague 2 (Czech Republic)]|[Max-Planck-Gesellschaft, Research Group ``Electron Systems,`` University of Technology, D-01062 Dresden (Germany); Richter, M.; Eschrig, H.; Steinbeck, L. [Max-Planck-Gesellschaft, Research Group ``Electron Systems,`` University of Technology, D-01062 Dresden (Germany)

    1996-04-01

    {ital Ab} {ital initio} electronic structure calculations for the intermetallic compound UGa{sub 2} were performed using an optimized linear combination of atomic orbitals method based on the local spin density approximation. Three separate calculations were done treating the uranium 5{ital f} states as band states and as localized states with occupation two and three, respectively. In the itinerant approach, spin and orbital moments, magnetocrystalline anisotropy, and the Sommerfeld constant were calculated and found to deviate significantly from the related experimental data. In the localized approach, crystal field parameters were obtained for the 5{ital f} states, which have been treated by self-interaction corrected local-density theory. This approach with 5{ital f}{sup 2} occupation is shown to provide reasonable results for the anisotropy of the susceptibility, for the field dependence of the magnetic moments, and for the Sommerfeld constant. {copyright} {ital 1996 The American Physical Society.}

  18. Ab initio study of the electronic structure andelastic properties of Al5C3N

    Institute of Scientific and Technical Information of China (English)

    Xu Xue-Wen; Hu Long; Yu Xiao; Lu Zun-Ming; Fan Ying; Li Yang-xian; Tang Cheng-Chun

    2011-01-01

    We investigate the electronic structure,chemical bonding and elastic properties of the hexagonal aluminum carbonitride,Al5C3N,by ab initio calculations.Al5C3N is a semiconductor with a narrow indirect gap of 0.81 eV.The valence bands below the Fermi level (EF) originate from the hybridized Al p-C p and Al p-N p states.The calculated bulk and Young's moduli are 201 GPa and 292 GPa,which are slightly lower than those of Ti3SiC2.The values of the bulk-to-shear-modulus and bulk-modulus-to-c44 are 1.73 and 1.97,respectively,which axe higher than those of Ti2AlCand Ti2AlN,indicating that Al5C3N is a ductile ceramic.

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

    Directory of Open Access Journals (Sweden)

    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.

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

    CERN Document Server

    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...

  1. Ab initio calculations of the electronic structure and bonding characteristics of LaB6

    Science.gov (United States)

    Hossain, Faruque M.; Riley, Daniel P.; Murch, Graeme E.

    2005-12-01

    Lanthanum hexaboride ( LaB6 , NIST SRM-660a) is widely used as a standard reference material for calibrating the line position and line shape parameters of powder diffraction instruments. The accuracy of this calibration technique is highly dependent on how completely the reference material is characterized. Critical to x-ray diffraction, this understanding must include the valence of the La atomic position, which in turn will influence the x-ray form factor (f) and hence the diffracted intensities. The electronic structure and bonding properties of LaB6 have been investigated using ab initio plane-wave pseudopotential total energy calculations. The electronic properties and atomic bonding characteristics were analyzed by estimating the energy band structure and the density of states around the Fermi energy level. The calculated energy band structure is consistent with previously reported experimental findings; de Haas-van Alphen and two-dimensional angular correlation of electron-positron annihilation radiation. In addition, the bond strengths and types of atomic bonds in the LaB6 compound were estimated by analyzing the Mulliken charge density population. The calculated result revealed the coexistence of covalent, ionic, and metallic bonding in the LaB6 system and partially explains its high efficiency as a thermionic emitter.

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

    Science.gov (United States)

    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. Electronic states of neutral and ionized tetrahydrofuran studied by VUV spectroscopy and ab initio calculations

    Energy Technology Data Exchange (ETDEWEB)

    Giuliani, A. [Synchrotron Soleil, DISCO beamline, L' Orme des Merisiers, 91 - Gif-sur-Yvette (France); Giuliani, A. [Cepia, Institut National de la Recherche Agronomique (INRA), 44 - Nantes (France); Limiao-Vieira, P. [Lisboa Univ. Nova, Lab. de Colisoes Atomicas e Moleculares, CEFITEC, Dept. de Fysica, Caparica (Portugal); Limao-Vieira, P.; Mason, N. [Open Univ., Centre of Molecular and Optical Sciences, Dept. of Physics and Astronomy, Milton Keynes, MK (United Kingdom); Duflot, D. [Lille Univ. des Sciences et Technologies, Lab. de Physique des Lasers, Atomes et Molecules (PhLAM), UMR CNRS 8523, Centre d' Etudes et de Recherches Lasers et Applications, CERLA, FR CNRS 2416, 59 - Villeneuve d' Ascq (France); Milosavljevic, A.R.; Marinkovic, B.P. [Laboratory for atomic collision processes, Institute of Physics, Belgrade, Serbia (Yugoslavia); Hoffmann, S.V. [Aarhus Univ., Institute for Storage Ring Facilities (Denmark); Delwiche, J.; Hubin-Franskin, M.J. [Liege Univ., Laboratoire de Spectroscopie d' Electrons Diffuses, Institut de Chimie (Belgium)

    2009-01-15

    The electronic spectroscopy of isolated tetrahydrofuran (THF) in the gas phase has been investigated using high-resolution photoabsorption spectroscopy in the 5.8 - 10.6 eV with absolute cross-section measurements derived. In addition, an electron energy loss spectrum was recorded at 100 eV and 10 degrees over the 5 - 11.4 eV range. The He(I) photoelectron spectrum was also collected to quantify ionisation energies in the 9 - 16.1 eV spectral region. These experiments are supported by the first high-level ab initio calculations performed on the excited states of the neutral molecule and on the ground state of the positive ion. The excellent agreement between the theoretical results and the measurements allows us to solve several discrepancies concerning the electronic state spectroscopy of THF. The present work reconsiders the question of the lowest energy conformers of the molecule and its population distribution at room temperature. (authors)

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

    DEFF Research Database (Denmark)

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

    1978-01-01

    Scanned electron beam treatment is used to improve the physical properties of certain polymers, such as shrinkable plastic tubing and insulated wire and cable. Tubing or wires are passed at high speed under the beam scanner, and the material is irradiated to absorbed doses of several Mrad...... as 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...... chloride insulation. Radiochromic dye films equivalent to the insulating materials were used as accurate dosimeters having a response independent of dose rate. Irradiations were in various geometries, wire and plastic thicknesses, positions along the beam scan, and with different backing materials near...

  5. Pulsed electron beam propagation in gases under pressure of 6.6 kPa in drift tube

    Science.gov (United States)

    Kholodnaya, G. E.; Sazonov, R. V.; Ponomarev, D. V.; Remnev, G. E.; Poloskov, A. V.

    2017-02-01

    This paper presents the results of an investigation of pulsed electron beam transport propagated in a drift tube filled with different gases (He, H2, N2, Ar, SF6, and CO2). The total pressure in the drift tube was 6.6 kPa. The experiments were carried out using a TEA-500 pulsed electron accelerator. The electron beam was propagated in the drift tube composed of two sections equipped with reverse current shunts. Under a pressure of 6.6 kPa, the maximum value of the electron beam charge closed on the walls of the drift tube was recorded when the beam was propagated in hydrogen and carbon dioxide. The minimum value of the electron beam charge closed on the walls of the drift tube was recorded for sulfur hexafluoride. The visualization of the pulsed electron beam energy losses onto the walls of the drift chamber was carried out using radiation-sensitive film.

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

    Energy Technology Data Exchange (ETDEWEB)

    Kaushik, Meenu, E-mail: mkceeri@gmail.com; Joshi, L. M., E-mail: lmj1953@gmail.com [Microwave Tubes Division, CSIR-Central Electronics Engineering Research Institute (CEERI), Pilani, Rajasthan (India); Academy of Scientific and Innovative Research (AcSIR), New Delhi (India)

    2016-03-09

    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.

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

    Science.gov (United States)

    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.

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

    Science.gov (United States)

    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.

  9. Ab initio study of structural, electronic, and thermal properties of Pt1-xPdx alloys

    Science.gov (United States)

    Ahmed, Shabbir; Zafar, Muhammad; Shakil, M.; Choudhary, M. A.; Hashmi, Muhammad Raza-Ur-Rehman

    2017-01-01

    We report a systematic theoretical study of Pt1-xPdx alloys using ab initio density functional theory (DFT) by pseudo potential method. We have used super cell approach to investigate structural, electronic and thermal properties of Platinum (Pt), Palladium (Pd) and their alloys Pt1-xPdx(x = 0.00, 0.25, 0.50, 0.75, 1.00). The calculated lattice constants and bulk moduli are in good agreement with available literature data. The results of electronic properties revealed that the alloys are metallic in nature. The thermal properties were investigated through density functional perturbation theory (DFPT) and quasi-harmonic approximation. The contribution to the free energy from the lattice vibration was calculated using the phonon densities of states (DOS) derived by means of the linear-response theory. The DFPT with quasi-harmonic approximation methods was applied to determine the phonon DOS and thermal quantities i.e., the Debye temperatures, vibration energy, entropy and constant-volume specific heat.

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

    NARCIS (Netherlands)

    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

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

    NARCIS (Netherlands)

    Giovannetti, G.; Brocks, G.; van den Brink, J.

    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

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

    NARCIS (Netherlands)

    Giovannetti, G.; Brocks, G.; van den Brink, J.

    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

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

    NARCIS (Netherlands)

    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

  14. Electronic absorption and resonance Raman spectroscopy from ab initio quantum molecular dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Ben-Nun, M.; Martinez, T.J.

    1999-12-09

    The absorption and resonance Raman excitation profiles of ethylene following {pi} {yields} {pi}* excitation and taking full account of anharmonicity and Duschinsky rotation effects are calculated from first principles molecular dynamics using the ab initio multiple spawning (AIMS) method and a correlation function approach. The AIMS method solves the nuclear and electronic Schroedinger equations simultaneously and it associates a unique nuclear wave function with each electronic state. The compound absorption spectrum has a full width at half maximum of 9,800 and 1,300 cm{sup {minus}1} (in agreement with the experimental value, 9,500 cm{sup {minus}1}) and a high-frequency structure spaced by 800 and 10 cm{sup {minus}1}, attributed to C{double{underscore}bond}C stretching. The resonance Raman excitation profile exhibits fundamental activity in all totally symmetric modes with the C{double{underscore}bond}C stretching mode being the most dominant. In addition, overtone activity is observed in the torsional motion, out-of-plane wagging motions and the out-of-plane rocking motions. The activity is consistent with the observation that the first excited state is twisted and one of the CH{sub 2} groups is pyramidalized. The coordinate dependence of the electronic transition dipole is investigated, and they find that it depends very strongly on the torsional coordinate and less so on the pyramidalization and C{double{underscore}bond}C stretching coordinates. However, within the approximations used in this paper this dependence does not influence the spectra significantly and the Condon approximation is quite accurate.

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

    Science.gov (United States)

    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).

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

    Science.gov (United States)

    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).

  17. Study on the radiation problem caused by electron beam loss in accelerator tubes

    Institute of Scientific and Technical Information of China (English)

    LI Quan-Feng; GUO Bing-Qi; ZHANG Jie-Xi; CHEN Huai-Bi

    2008-01-01

    The beam dynamic code PARMELA was used to simulate the transportation process of accelerating electrons in S-band SW linacs with different energies of 2.5, 6 and 20 MeV. The results indicated that in the ideal condition, the percentage of electron beam loss was 50% in accelerator tubes. Also we calculated the spectrum, the location and angular distribution of the lost electrons. Calculation performed by Monte Carlo code MCNP demonstrated that the radiation distribution of lost electrons was nearly uniform along the tube axis, the angular distributions of the radiation dose rates of the three tubes were similar, and the highest leaking dose was at the angle of 160° with respect to the axis. The lower the energy of the accelerator, the higher the radiation relative leakage. For the 2.5 MeV accelerator, the maximum dose rate reached 5% of the main dose and the one on the head of the electron gun was 1%, both of which did not meet the eligible protection requirement for accelerators. We adopted different shielding designs for different accelerators. The simulated result showed that the shielded radiation leaking dose rates fulfilled the requirement.

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

    Science.gov (United States)

    Ji, Pengfei; Zhang, Yuwen

    2016-03-01

    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 provides a general way that is accessible to other metals in laser heating.

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

    CERN Document Server

    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.

  20. Dynamics of multiple flux tubes in sawtoothing KSTAR plasmas heated by electron cyclotron waves: I. Experimental analysis of the tube structure

    Science.gov (United States)

    Choe, G. H.; Yun, G. S.; Nam, Y.; Lee, W.; Park, H. K.; Bierwage, A.; Domier, C. W.; Luhmann, N. C., Jr.; Jeong, J. H.; Bae, Y. S.; the KSTAR Team

    2015-01-01

    Multiple (two or more) flux tubes are commonly observed inside and/or near the q = 1 flux surface in KSTAR tokamak plasmas with localized electron cyclotron resonance heating and current drive (ECH/CD). Detailed 2D and quasi-3D images of the flux tubes obtained by an advanced imaging diagnostic system showed that the flux tubes are m/n = 1/1 field-aligned structures co-rotating around the magnetic axis. The flux tubes typically merge together and become like the internal kink mode of the usual sawtooth, which then collapses like a usual sawtooth crash. A systematic scan of ECH/CD beam position showed a strong correlation with the number of flux tubes. In the presence of multiple flux tubes close to the q = 1 surface, the radially outward heat transport was enhanced, which explains naturally temporal changes of electron temperature. We emphasize that the multiple flux tubes are a universal feature distinct from the internal kink instability and play a critical role in the control of sawteeth using ECH/CD.

  1. Carbon nanotubes as electron source in an x-ray tube

    OpenAIRE

    H., Sugie; Masaki, Tanemura; V., Filip; K., Iwata; K., Takahashi; F., Okuyama

    2001-01-01

    Field emitters comprised of aligned carbon nanotubes are shown to be promising as a primary electron source in an x-ray tube working in a nonultrahigh vacuum ambience. At a pressure of 2×10-7Torr, the nanotube emitters continue to emit electrons for more than 1 h, and yield better resolved x-ray images than do thermionic emitters, independently of whether the sample is biological or nonbiological. The near-uniformity in energy distribution of electrons emitted from carbon nanotubes might be r...

  2. Tautomeric preferences and electron delocalization in biurets, thiobiurets, and dithiobiurets: An ab initio study

    Science.gov (United States)

    Adane, Legesse; Bharatam, Prasad V.

    In several literature reports biuret and its sulfur analogs are reported to exist in their diketo form with general formula H2N bond CX bond NH bond CY bond NH2 (X = O, Y = O, biuret; X = Y = S, dithiobiuret; and X = O, Y = S, thiobiuret). On the other hand, recently reported results on the electronic structure of biguanide analogs (X = Y = NH)demonstrated that a form equivalent to diketo is not the preferred structure. Thus, a systematic ab initio study on the tautomeric preferences of biuret and its sulfur analogs (dithiobiuret and thiobiuret) has been carried out. The results indicate that an interplay of conjugative stabilization and intramolecular hydrogen bonding to play a role in tautomeric preferences. Energy and geometric parameters, natural bond orbital analyses have been employed to understand the chemistry of the title compounds. The results indicate that unlike biguanides, these compounds prefer diketo forms containing hydrogen on the bridging nitrogen (N4) and in a trans-arrangement (1a-4a). However, tautomerization of these keto forms to the corresponding enol isomers was also found to be highly probable.

  3. Electronic Structure of Hydrogenated and Surface-Modified GaAs Nanocrystals: Ab Initio Calculations

    Directory of Open Access Journals (Sweden)

    Hamsa Naji Nasir

    2012-01-01

    Full Text Available Two methods are used to simulate electronic structure of gallium arsenide nanocrystals. The cluster full geometrical optimization procedure which is suitable for small nanocrystals and large unit cell that simulates specific parts of larger nanocrystals preferably core part as in the present work. Because of symmetry consideration, large unit cells can reach sizes that are beyond the capabilities of first method. The two methods use ab initio Hartree-Fock and density functional theory, respectively. The results show that both energy gap and lattice constant decrease in their value as the nanocrystals grow in size. The inclusion of surface part in the first method makes valence band width wider than in large unit cell method that simulates the core part only. This is attributed to the broken symmetry and surface passivating atoms that split surface degenerate states and adds new levels inside and around the valence band. Bond length and tetrahedral angle result from full geometrical optimization indicate good convergence to the ideal zincblende structure at the centre of hydrogenated nanocrystal. This convergence supports large unit cell methodology. Existence of oxygen atoms at nanocrystal surface melts down density of states and reduces energy gap.

  4. Ab initio calculation of structural stability, electronic and optical properties of Ag{sub 2}Se

    Energy Technology Data Exchange (ETDEWEB)

    Rameshkumar, S.; Jayalakshmi, V., E-mail: karthikajayam@yahoo.co.in [Department of Physics, SRM University, Ramapuram Campus, Chennai – 600089 (India); Jaiganesh, G. [Materials Science Group, Indira Gandhi Centre for Atomic Research, Kalpakkam – 603102 (India); Palanivel, B. [Department of Physics, Pondicherry Engineering College, Puducherry – 605014 (India)

    2015-06-24

    The structural stability, electronic and optical properties of Ag{sub 2}Se compound is studied using ab initio packages. Ag{sub 2}Se is found to crystallize in orthorhombic structure with two different space groups i.e. P2{sub 1}2{sub 1}2{sub 1} (No. 19) and P222{sub 1} (No. 17). For this compound in these two space groups, the total energy has been computed as a function of volume. Our calculated results suggest that the P2{sub 1}2{sub 1}2{sub 1}–phase is more stable than that of the P222{sub 1}–phase. The band structure calculation show that Ag{sub 2}Se is semimetallic with an overlap of about 0.014 eV in P2{sub 1}2{sub 1}2{sub 1}–phase whereas is metallic in nature in P222{sub 1}–phase. Moreover, the optical properties including the dielectric function, energy loss spectrum are obtained and analysed.

  5. Ab Initio Investigations of the Excited Electronic States of CaOCa

    Science.gov (United States)

    Fawzy, Wafaa M.; Heaven, Michael

    2016-06-01

    Chemical bonding in alkaline earth hypermetalic oxides is of fundamental interest. Previous Ab initio studies of CaOCa predicted a centrosymmetric linear geometry for both the 1Σg^+ ground state and the low lying triplet 3Σu^+ state. However, there have been no reports concerning the higher energy singlet and triplet states. The present work is focused on characterization of the potential energy surface (PES) of the excited 1Σu^+ state (assuming a centrosymmetric linear geometry) and obtaining predictions for the 1Σu^+←1Σg^+ vibronic transitions. We employed the multireference configuration interaction (MRCISD) method with state-averaged, full-valence complete active space self-consistent field (SA-FV-CASSCF) wavefunctions. In these calculations, the active space consisted of ten valence electrons in twelve orbitals, where all the valence electrons were correlated. Contributions of higher excitation and relativistic effects were taken into account using the Davidson correction and the Douglas-Kroll (DK) Hamiltonian, respectively. The correlation-consistent polarized weighed core-valence quadruple zeta basis set (cc-pwCVQZ-DK) was used for all three atoms. The full level of theory is abbreviated as SA-FV-CASSCF (10,12)-MRCISD-Q/cc-pwCVQZ-DK. The calculations were carried out using the MOLPRO2012 suite of programs. For the centrosymmetric linear geometry in all states, initial investigations of one-dimensional radial cuts provided equilibrium bond distances of 2.034 {Å}, 2.034 {Å}, and 1.999 {Å} for the 1Σg^+ , 3Σu^+ , and 1Σu^+ states, respectively. The vertical excitation frequency of the 1Σu^+←1Σg^+ optical transition was calculated to occur at 14801 wn. These predictions were followed by spectroscopic searches by Heaven et al. Indeed, rotationally resolved vibronic progressions were recorded in the vicinity of the predicted electronic band origin. Calculation of the three-dimensional PES showed that the potential minimum in the 1Σu^+ corresponds

  6. Ab Initio Calculation of the Electronic and Optical Excitations in Polythiophene: Effects of Intra- and Interchain Screening

    Science.gov (United States)

    van der Horst, J.-W.; Bobbert, P. A.; Michels, M. A. J.; Brocks, G.; Kelly, P. J.

    1999-11-01

    We present an ab initio calculation of the electronic and optical excitations of an isolated polythiophene chain as well as of bulk polythiophene. We use the GW approximation for the electronic self-energy and include excitonic effects by solving the electron-hole Bethe-Salpeter equation. The inclusion of interchain screening in the case of bulk polythiophene drastically reduces both the quasiparticle band gap and the exciton binding energies, but the optical gap is hardly affected. This finding is relevant for conjugated polymers in general.

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

    CERN Document Server

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

    Directory of Open Access Journals (Sweden)

    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.

  9. Electronic and thermoelectric properties of InN studied using ab initio density functional theory and Boltzmann transport calculations

    Energy Technology Data Exchange (ETDEWEB)

    Borges, P. D., E-mail: pdborges@gmail.com, E-mail: lscolfaro@txstate.edu; Scolfaro, L., E-mail: pdborges@gmail.com, E-mail: lscolfaro@txstate.edu [Department of Physics, Texas State University, San Marcos, Texas 78666 (United States)

    2014-12-14

    The thermoelectric properties of indium nitride in the most stable wurtzite phase (w-InN) as a function of electron and hole concentrations and temperature were studied by solving the semiclassical Boltzmann transport equations in conjunction with ab initio electronic structure calculations, within Density Functional Theory. Based on maximally localized Wannier function basis set and the ab initio band energies, results for the Seebeck coefficient are presented and compared with available experimental data for n-type as well as p-type systems. Also, theoretical results for electric conductivity and power factor are presented. Most cases showed good agreement between the calculated properties and experimental data for w-InN unintentionally and p-type doped with magnesium. Our predictions for temperature and concentration dependences of electrical conductivity and power factor revealed a promising use of InN for intermediate and high temperature thermoelectric applications. The rigid band approach and constant scattering time approximation were utilized in the calculations.

  10. Transmission electron microscope studies in the surface oxide on the La-containing AB{sub 2} metal hydride alloy

    Energy Technology Data Exchange (ETDEWEB)

    Young, K., E-mail: kwo.young@basf.com; Chao, B.; Pawlik, D.; Shen, H.T.

    2016-07-05

    La-addition to a Laves-phase based AB{sub 2} metal hydride alloy improves the high-rate discharge and −40 °C charge-transfer resistance significantly. Surface oxide formation and embedded Ni inclusions of the alloy were studied using magnetic susceptibility, BET surface area and pore size measurements, scanning electron microscopy (SEM), and transmission electron microscopy (TEM). BET measurements correlate with the double-layer capacitance measured at −40 °C, indicating a factor 3 increase in surface area with 5 at.% La replacement of Zr. Surface catalytic ability of the same alloy improves by a factor of 13. TEM reveals the surface of the La-free sample as lightly oxidized Ni, Ti, and Zr, while the La-containing sample is randomly distributed and heavily-oxidized (Ni, Cr)O{sub x} coating the grain/oxide channel wall. These catalytic channels are believed to be the source of improvement in the low-temperature performance of these La-containing AB{sub 2} metal hydride alloys. - Highlights: • Surface area and catalytic ability improve with La-addition in an AB{sub 2} MH alloy. • TEM is used to study the surface oxide structure in the La-containing AB{sub 2} MH alloy. • Catalytic ability improvement was linked to the aligned channels in grain boundaries. • The open channel can transport both electrolyte and soluble ions. • Surface Ni-clusters have no direct impact on the La-containing AB{sub 2} MH alloys.

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

    Energy Technology Data Exchange (ETDEWEB)

    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)

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

    CERN Document Server

    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...

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

    Science.gov (United States)

    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.

  14. Ab initio study of the electron energy loss function in a graphene-sapphire-graphene composite system

    Science.gov (United States)

    Despoja, Vito; Djordjević, Tijana; Karbunar, Lazar; Radović, Ivan; Mišković, Zoran L.

    2017-08-01

    The propagator of a dynamically screened Coulomb interaction W in a sandwichlike structure consisting of two graphene layers separated by a slab of Al2O3 (or vacuum) is derived from single-layer graphene response functions and by using a local dielectric function for the bulk Al2O3 . The response function of graphene is obtained using two approaches within the random phase approximation (RPA): an ab initio method that includes all electronic bands in graphene and a computationally less demanding method based on the massless Dirac fermion (MDF) approximation for the low-energy excitations of electrons in the π bands. The propagator W is used to derive an expression for the effective dielectric function of our sandwich structure, which is relevant for the reflection electron energy loss spectroscopy of its surface. Focusing on the range of frequencies from THz to mid-infrared, special attention is paid to finding an accurate optical limit in the ab initio method, where the response function is expressed in terms of a frequency-dependent conductivity of graphene. It was shown that the optical limit suffices for describing hybridization between the Dirac plasmons in graphene layers and the Fuchs-Kliewer phonons in both surfaces of the Al2O3 slab, and that the spectra obtained from both the ab initio method and the MDF approximation in the optical limit agree perfectly well for wave numbers up to about 0.1 nm-1. Going beyond the optical limit, the agreement between the full ab initio method and the MDF approximation was found to extend to wave numbers up to about 0.3 nm-1 for doped graphene layers with the Fermi energy of 0.2 eV.

  15. Electron Transport through Polyene Junctions in between Carbon Nanotubes: an Ab Initio Realization

    Science.gov (United States)

    Chen, Yiing-Rei; Chen, Kai-Yu; Dou, Kun-Peng; Tai, Jung-Shen; Lee, Hsin-Han; Kaun, Chao-Cheng

    With both ab initio and tight-binding model calculations, we study a system of polyene bridged armchair carbon nanotube electrodes, considering one-polyene and two-polyene cases, to address aspects of quantum transport through junctions with multiple conjugated molecules. The ab initio results of the two-polyene cases not only show the interference effect in transmission, but also the sensitive dependence of such effect on the combination of relative contact sites, which agrees nicely with the tight-binding model. Moreover, we show that the discrepancy mainly brought by ab initio relaxation provides an insight into the influence upon transmission spectra, from the junction's geometry, bonding and effective potential. This work was supported by the Ministry of Science and Technology of the Republic of China under Grant Nos. 99-2112-M-003-012-MY2 and 103-2622-E-002-031, and the National Center for Theoretical Sciences of Taiwan.

  16. An ab initio study on single electron transfer between ClO2 and phenol

    Institute of Scientific and Technical Information of China (English)

    崔崇威; 黄君礼

    2004-01-01

    The SET mechanism between chlorine dioxide (ClO2 ) and phenol was studied by using ab initio method at 4-31G* level. Geometries of the reactants, intermediate and products of the reaction were optimized and the single point energy calculations of the species were performed. The relative structure data of the reactants, intermediate and products are given. The SET mechanism between ClO2 and phenol was confirmed by ab initio calculations. The reaction is exothermic about 200. 88 k J/mol.

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

    Science.gov (United States)

    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…

  18. Ab initio study of structural, electronic, and thermal properties of Ir_{1-x}Rh_{x} alloys

    Directory of Open Access Journals (Sweden)

    Sh. Ahmed

    2015-06-01

    Full Text Available The structural, electronic, mechanical and thermal properties of Ir_{1-x}Rh_{x} alloys was studied systematically using ab initio density functional theory at different concentration (x = 0.00, 0.25, 0.50, 0.75, 1.00. The Special Quasirandom Structure method was used to make the alloys with FCC structure with four atoms per unit cell. The ground state properties such as lattice constant and bulk modulus were calculated to find the equilibrium atomic position for stable alloys. The calculated ground state properties are in good agreement with the experimental and previously presented other theoretical data. The electronic band structure and density of states were calculated to study the electronic properties for these alloys at different concentration. The electronic properties substantiate metallic behavior of alloys. The first principle density functional perturbation theory as implemented in quasiharmonic approximation was used for the calculation of thermal properties. We have calculated the thermal properties such the Debye temperatures, vibration energy, entropy, constant-volume specific heat and internal energy. The ab initio linear-response method was used for phonon densities of states calculations.

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

    CERN Document Server

    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...

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

    Energy Technology Data Exchange (ETDEWEB)

    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.

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

    Science.gov (United States)

    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

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

    CERN Document Server

    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.

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

    CERN Document Server

    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.

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

    Science.gov (United States)

    Gharabaghi, Masumeh; Shahbazian, Shant

    2016-12-01

    In this letter the conceptual and computational implications of the Hartree product type nuclear wavefunction introduced recently within the 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 the variational principle this Hamiltonian is employed to derive a modified set of single-component Hartree-Fock equations which are equivalent to the multi-component version derived previously within the context of the NEO and, easy to be implemented computationally.

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

    Energy Technology Data Exchange (ETDEWEB)

    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.

  6. Electron transport parameters in CO$_2$: scanning drift tube measurements and kinetic computations

    CERN Document Server

    Vass, M; Loffhagen, D; Pinhao, N; Donko, Z

    2016-01-01

    This work presents transport coefficients of electrons (bulk drift velocity, longitudinal diffusion coefficient, and effective ionization frequency) in CO2 measured under time-of-flight conditions over a wide range of the reduced electric field, 15Td <= E/N <= 2660Td in a scanning drift tube apparatus. The data obtained in the experiments are also applied to determine the effective steady-state Townsend ionization coefficient. These parameters are compared to the results of previous experimental studies, as well as to results of various kinetic computations: solutions of the electron Boltzmann equation under different approximations (multiterm and density gradient expansions) and Monte Carlo simulations. The experimental data extend the range of E/N compared with previous measurements and are consistent with most of the transport parameters obtained in these earlier studies. The computational results point out the range of applicability of the respective approaches to determine the different measured tr...

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

    Indian Academy of Sciences (India)

    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.

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

    Science.gov (United States)

    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

  9. Photodissociation of carbon dioxide in singlet valence electronic states. I. Six multiply intersecting ab initio potential energy surfaces

    OpenAIRE

    Grebenshchikov, Sergy Yu.

    2013-01-01

    The global potential energy surfaces of the first six singlet electronic states of CO$_2$, 1---3$^1/!A'$ and 1---3$^1/!A"$ are constructed using high level ab initio calculations. In linear molecule, they correspond to $\\tilde{X}^1\\Sigma_g^+$, $1^1\\Delta_u$, $1^1\\Sigma_u^-$, and $1^1\\Pi_g$. The calculations accurately reproduce the known benchmarks for all states and establish missing benchmarks for future calculations. The calculated states strongly interact at avoided crossings and true int...

  10. Simulations of the dissociation of small helium clusters with ab initio molecular dynamics in electronically excited states.

    Science.gov (United States)

    Closser, Kristina D; Gessner, Oliver; Head-Gordon, Martin

    2014-04-07

    The dynamics resulting from electronic excitations of helium clusters were explored using ab initio molecular dynamics. The simulations were performed with configuration interaction singles and adiabatic classical dynamics coupled to a state-following algorithm. 100 different configurations of He7 were excited into the 2s and 2p manifold for a total of 2800 trajectories. While the most common outcome (90%) was complete fragmentation to 6 ground state atoms and 1 excited state atom, 3% of trajectories yielded bound, He2(*), and <0.5% yielded an excited helium trimer. The nature of the dynamics, kinetic energy release, and connections to experiments are discussed.

  11. Many-body effects on the electronic and optical properties of Si nanowires from ab initio approaches

    Energy Technology Data Exchange (ETDEWEB)

    Palummo, M.; Del Sole, R. [European Theoretical Spectroscopy Facility (ETSF), CNR-INFM-SMC, Roma (Italy); Dipartimento di Fisica - Universita di Roma, ' Tor Vergata' , Roma (Italy); Ossicini, S. [European Theoretical Spectroscopy Facility (ETSF), Reggio Emilia (Italy); Dipartimento di Scienze e Metodi dell' Ingegneria, Universita di Modena e Reggio Emilia (Italy)

    2010-08-15

    The study of semiconducting nanowires is one of the most rapidly growing research areas in materials science and nanotechnology, not only from the point of view of the possible applications, but also regarding the use of the latest developments in the theory. In this paper, we review the general ab initio many-body theory and methods and resume some of our very recent results regarding the structural, electronic, and optical properties of Silicon nanowires (Si-NWs), outlining both the reached achievements and some of the technical aspects necessary to obtain them. (Abstract Copyright [2010], Wiley Periodicals, Inc.)

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

    Science.gov (United States)

    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.

  13. Electronic structure of TiO{sub 2} rutile with oxygen vacancies: Ab initio simulations and comparison with the experiment

    Energy Technology Data Exchange (ETDEWEB)

    Perevalov, T. V., E-mail: timson@isp.nsc.ru; Gritsenko, V. A., E-mail: grits@isp.nsc.ru [Russian Academy of Sciences, Institute of Semiconductor Physics, Siberian Branch (Russian Federation)

    2011-02-15

    The electronic structure of TiO{sub 2} rutile with oxygen vacancies, which is a promising insulator, has been analyzed. The ab initio density functional calculations, as well as the comparative analysis of the results obtained in the {sigma}-GGA spin-polarized generalized approximation and those obtained by the {sigma}-GGA + U method with allowance for Coulomb correlations of d electrons titanium atoms in the Hartree-Fock approximation for the Hubbard model, have been performed. It has been found that the effective electron mass in rutile is anisotropic and there are both light (m{sub e}{sup *} = (0.6-0.8)m{sub 0}, where m{sub 0} is the free-electron mass) and heavy (m{sub e}* > 1m{sub 0}) electrons, whereas holes in rutile are only heavy (m{sub e}* Greater-Than-Or-Slanted-Equal-To 2m{sub 0}). It has been shown that the {sigma}-GGA + U method gives a deep occupied level in the band gap and that an oxygen vacancy in rutile is an electron and hole trap.

  14. Development of a 4.5 K Pulse Tube Cryocooler for Superconducting Electronics

    Science.gov (United States)

    Nast, Ted; Olson, Jeff; Champagne, Patrick; Mix, Jack; Evtimov, Bobby; Roth, Eric; Collaco, Andre

    2008-03-01

    Lockheed Martin's (LM) Advanced Technology Center (ATC) has developed a four stage pulse tube cryocooler (stirling-type pulse tube system) to provide cooling at 4.5 K for superconducting digital electronics communications programs. These programs utilize superconducting niobium integrated circuits [1, 2]. A prior ATC 4 stage unit has provided cooling to 3.8 K. [3] The relatively high cooling loads for the present program led us to a new design which improves the 4.5 K power efficiency over prior systems. This design includes a unique pulse tube approach using both He-3 and He-4 working gas in two compression spaces. The compressor utilizes our standard moving magnet linear motor, clearance seal and flexure bearing system. The system is compact, lightweight and reliable and utilizes our aerospace cooler technology to provide unlimited lifetime. The unit is a proof of concept, but the construction is at an engineering model level. Follow on activities for improvements of performance and more compact packaging and future production for ground based communication systems is anticipated. This paper presents the experimental results at various cooling conditions. Primary results are shown for HYPRES cooling requirements and data is also included at lower cooling loads that may be required for future space missions. The system provides a maximum of 42 mW @ 4.5 K and a no load temperature of 3 K. The majority of this work was subcontracted by HYPRES and funded by the Army and Navy. A small part of this effort to obtain data at lower cooling loads (1-10 mW @ 4.5 K) was funded by LM internal funds.

  15. Complex Magnetism of Lanthanide Intermetallics and the Role of their Valence Electrons: Ab Initio Theory and Experiment.

    Science.gov (United States)

    Petit, L; Paudyal, D; Mudryk, Y; Gschneidner, K A; Pecharsky, V K; Lüders, M; Szotek, Z; Banerjee, R; Staunton, J B

    2015-11-13

    We explain a profound complexity of magnetic interactions of some technologically relevant gadolinium intermetallics using an ab initio electronic structure theory which includes disordered local moments and strong f-electron correlations. The theory correctly finds GdZn and GdCd to be simple ferromagnets and predicts a remarkably large increase of Curie temperature with a pressure of +1.5 K kbar(-1) for GdCd confirmed by our experimental measurements of +1.6  K kbar(-1). Moreover, we find the origin of a ferromagnetic-antiferromagnetic competition in GdMg manifested by noncollinear, canted magnetic order at low temperatures. Replacing 35% of the Mg atoms with Zn removes this transition, in excellent agreement with long-standing experimental data.

  16. Electronic Band Structure of Transition Metal Dichalcogenides from Ab Initio and Slater–Koster Tight-Binding Model

    Directory of Open Access Journals (Sweden)

    Jose Ángel Silva-Guillén

    2016-10-01

    Full Text Available Semiconducting transition metal dichalcogenides present a complex electronic band structure with a rich orbital contribution to their valence and conduction bands. The possibility to consider the electronic states from a tight-binding model is highly useful for the calculation of many physical properties, for which first principle calculations are more demanding in computational terms when having a large number of atoms. Here, we present a set of Slater–Koster parameters for a tight-binding model that accurately reproduce the structure and the orbital character of the valence and conduction bands of single layer MX 2 , where M = Mo, W and X = S, Se. The fit of the analytical tight-binding Hamiltonian is done based on band structure from ab initio calculations. The model is used to calculate the optical conductivity of the different compounds from the Kubo formula.

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

    KAUST Repository

    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.

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

    KAUST Repository

    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.

  19. Design of cavities of a standing wave accelerating tube for a 6 MeV electron linear accelerator

    Directory of Open Access Journals (Sweden)

    S Zarei

    2017-08-01

    Full Text Available Side-coupled standing wave tubes in  mode are widely used in the low-energy electron linear accelerator, due to high accelerating gradient and low sensitivity to construction tolerances. The use of various simulation software for designing these kinds of tubes is very common nowadays. In this paper, SUPERFISH code and COMSOL are used for designing the accelerating and coupling cavities for a 6 MeV electron linear accelerator. Finite difference method in SUPERFISH code and Finite element method in COMSOL are used to solve the equations. Besides, dimension of accelerating and coupling cavities and also coupling iris dimension are optimized to achieve resonance frequency of 2.9985 MHz and coupling constant of 0.0112. Considering the results of this study and designing of the RF energy injection port subsequently, the construction of 6 MeV electron tube will be provided

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

    Energy Technology Data Exchange (ETDEWEB)

    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.

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

    Science.gov (United States)

    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.

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

    Science.gov (United States)

    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.

  3. Ab initio calculation of electron-phonon coupling in monoclinic β-Ga2O3 crystal

    Science.gov (United States)

    Ghosh, Krishnendu; Singisetti, Uttam

    2016-08-01

    The interaction between electrons and vibrational modes in monoclinic β-Ga2O3 is theoretically investigated using ab-initio calculations. The large primitive cell of β-Ga2O3 gives rise to 30 phonon modes all of which are taken into account in transport calculation. The electron-phonon interaction is calculated under density functional perturbation theory and then interpolated using Wannier-Fourier interpolation. The long-range interaction elements between electrons and polar optical phonon (POP) modes are calculated separately using the Born effective charge tensor. The direction dependence of the long-range POP coupling in a monoclinic crystal is explored and is included in the transport calculations. Scattering rate calculations are done using the Fermi golden rule followed by solving the Boltzmann transport equation using the Rode's method to estimate low field mobility. A room temperature mobility of 115 cm2/V s is observed. Comparison with recent experimentally reported mobility is done for a wide range of temperatures (30 K-650 K). It is also found that the POP interaction dominates the electron mobility under low electric field conditions. The relative contribution of the different POP modes is analyzed and the mode 21 meV POP is found to have the highest impact on low field electron mobility at room temperature.

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

    Institute of Scientific and Technical Information of China (English)

    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.

  5. Electronic Transport Through Carbon Nanotubes: Effects of Structural Deformation and the Tube Chirality

    Science.gov (United States)

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

    2001-01-01

    Atomistic simulations using a combination of classical force field and Density-Functional-Theory (DFT) show that carbon atoms remain essentially sp2 coordinated in either bent tubes or tubes pushed by an atomically sharp AFM tip. Subsequent Green's-function-based transport calculations reveal that for armchair tubes there is no significant drop in conductance, while for zigzag tubes the conductance can drop by several orders of magnitude in AFM-pushed tubes. The effect can be attributed to simple stretching of the tube under tip deformation, which opens up an energy gap at the Fermi surface.

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

    CERN Document Server

    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...

  7. Rotational Isomeric State Model of Poly(vinylidene chloride) Based Upon ab Initio Electronic Structure Calculations

    Institute of Scientific and Technical Information of China (English)

    ZHANG Zhi-jie; LIU Yu-hua; L(U) Zhong-yuan; LI Ze-sheng

    2009-01-01

    The rotational isomeric state(RIS) model was constructed for poly(vinylidene chloride)(PVDC) based on quantum chemistry calculations. The statistical weighted parameters were obtained from RIS representations and ab initio energies of conformers for model molecules 2,2,4,4-tetrachloropentane(TCP) and 2,2,4,4,6, 6-hexachlorohep-tane(HCH). By employing the RIS method, the characteristic ratio C∞ was calculated for PVDC. The calculated cha-racteristic ratio for PVDC is in good agreement with experiment result. Additionally, we studied the influence of the statistical weighted parameters on C∞ by calculating δC∞/δlnw. According to the values of δC∞/δlnw, the effects of second-order Cl-CH2 pentane type interaction and Cl-Cl long range interaction on C∞ were found to be important. In contrast, first-order interaction is unimportant.

  8. Ab-initio electronic and magnetic properties of Fe-Al alloys

    Directory of Open Access Journals (Sweden)

    Apiñaniz, E.

    2000-06-01

    Full Text Available This work presents ab-initio self-consistent calculations performed with the TB-LMTO code to study the different phases of the Fe-Al phase diagram, corresponding to the ordered structures B2, DO3 and B32 and for Fe50Al50 and Fe3Al compositions. Both, unpolarized and spin-polarized calculations have been performed to deduce the energetic difference between the paramagnetic and ferromagnetic state of the corresponding structure. Calculations for the disordered structures have also been performed for the previously mentioned compositions. These results show that by disordering the alloy magnetism is enhanced and that the equilibrium lattice parameter increases.

    En este trabajo se presentan cálculos autoconsistentes ab-initio realizados con el método TB-LMTO (Tight Binding Linear Muffin Tin Orbital con el fin de estudiar las diferentes estructuras que se presentan en el diagrama de fases de las aleaciones Fe-Al. Se han estudiado las estructuras ordenadas B2, DO3 y B32 para las siguientes concentraciones: Fe50Al50 y Fe3Al. Asimismo, se han realizado cálculos teniendo y sin tener en cuenta la polarización de spin con el fin de poder deducir la diferencia energética entre los estados ferromágneticos y paramágneticos de la misma estructura. Por otra parte se han realizado estos mismos cálculos para estructuras desordenadas y las mismas concentraciones. Los resultados muestran que mediante el desorden aumenta el magnetismo de estas aleaciones y crece el parámetro de red.

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

    Science.gov (United States)

    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.

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

    Science.gov (United States)

    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.

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

    Energy Technology Data Exchange (ETDEWEB)

    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.

  12. Mechanical and magneto-opto-electronic investigation of transition metal based fluoro-perovskites: An ab-initio DFT study

    Science.gov (United States)

    Erum, Nazia; Azhar Iqbal, Muhammad

    2017-09-01

    Detailed ab-initio calculations are performed to investigate structural, elastic, mechanical, magneto-electronic and optical properties of the KXF3 (X = V, Fe, Co, Ni) fluoro-perovskites using Full Potential Linearized Augmented Plane Wave (FP-LAPW) method within the framework of density functional theory (DFT). The calculated structural parameters by DFT and analytical methods are found consistent with the experimental results. From the elastic and mechanical properties, it can be inferred that these compounds are elastically stable and anisotropic while KCoF3 is harder than rest of the compounds. Furthermore, thermal behavior of these compounds is analyzed by calculating Debye temperature (θD). The calculated spin dependent magneto-electronic properties in these compounds reveal that exchange splitting is dominated by N-3d orbital. The stable magnetic phase optimizations verify the experimental observations at low temperature. Type of chemical bonding is analyzed with the help of variations in electron density difference distribution that is induced due to changes of the second cation. The linear optical properties are also discussed in terms of optical spectra. The present methodology represents an influential approach to calculate the whole set of mechanical and magneto-opto-electronic parameters, which would support to understand various physical phenomena and empower device engineers for implementing these materials in spintronic applications.

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

    Energy Technology Data Exchange (ETDEWEB)

    Genderen, E. van; Clabbers, M. T. B. [Biophysical Structural Chemistry, Leiden University, Einsteinweg 55, 2333 CC Leiden (Netherlands); Center for Cellular Imaging and NanoAnalytics (C-CINA), Biozentrum, University of Basel, CH-4058 Basel (Switzerland); Das, P. P. [Nanomegas SPRL, Boulevard Edmond Machtens 79, B 1080, Brussels (Belgium); Stewart, A. [Department of Physics and Energy, Materials and Surface Science Institute (MSSI), University of Limerick, Limerick (Ireland); Nederlof, I. [Biophysical Structural Chemistry, Leiden University, Einsteinweg 55, 2333 CC Leiden (Netherlands); Amsterdam Scientific Instruments, Postbus 41882, 1009 DB Amsterdam (Netherlands); Barentsen, K. C. [Biophysical Structural Chemistry, Leiden University, Einsteinweg 55, 2333 CC Leiden (Netherlands); Portillo, Q. [Nanomegas SPRL, Boulevard Edmond Machtens 79, B 1080, Brussels (Belgium); Centres Científics i Tecnològics de la Universitat de Barcelona, University of Barcelona, Carrer de Lluís Solé i Sabaris, 1-3, Barcelona (Spain); Pannu, N. S. [Biophysical Structural Chemistry, Leiden University, Einsteinweg 55, 2333 CC Leiden (Netherlands); Nicolopoulos, S. [Nanomegas SPRL, Boulevard Edmond Machtens 79, B 1080, Brussels (Belgium); Gruene, T., E-mail: tim.gruene@psi.ch [Biology and Chemistry, Laboratory of Biomolecular Research, Paul Scherrer Institute (PSI), 5232 Villigen (Switzerland); Abrahams, J. P., E-mail: tim.gruene@psi.ch [Biophysical Structural Chemistry, Leiden University, Einsteinweg 55, 2333 CC Leiden (Netherlands); Center for Cellular Imaging and NanoAnalytics (C-CINA), Biozentrum, University of Basel, CH-4058 Basel (Switzerland); Biology and Chemistry, Laboratory of Biomolecular Research, Paul Scherrer Institute (PSI), 5232 Villigen (Switzerland)

    2016-02-05

    A specialized quantum area detector for electron diffraction studies makes it possible to solve the structure of small organic compound nanocrystals in non-cryo conditions by direct methods. 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{sup −} Å{sup −2} s{sup −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)

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

    Science.gov (United States)

    Nishioka, Hirotaka; Ando, Koji

    2011-05-28

    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)], 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 T(DA) 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 T(DA). 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 T(DA) 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.

  15. Ab initio investigations of the electronic structure of HeCH + and HeCH 2+

    Science.gov (United States)

    Hughes, Jason M.; von Nagy-Felsobuki, Ellak I.

    1997-07-01

    The 1A' and 3A″ electronic states of HeCH + and the 2A' ground electronic state of HeCH 2+ have been investigated using an all electron coupled cluster single, double and triple excitation [CCSD(T)] method coupled with an augmented correlation-consistent polarised core valence triple zeta basis set (aug-cc-pCVTZ). For the 1A' and 3A″ electronic states of HeCH +, the CCSD(T)a aug-cc-pCVTZ model yielded an optimised geometry of C s symmetry eith a { rCHe, rCH, θHCHe} structural parameters of {2.172 Å, 1.129 Å, 81.4°} and {1.675 Å, 1.121 Å, 101.4°} respectively. Moreover, this electronic model yielded the singlet state to be 26.3 kcal mol -1 lower in energy in energy when compared with the triplet state. For the 2A' ground electronic state of HeCH 2+ the optimised structural parameters were {1.388 Å, 1.253 Å, 110.5°}, respectively. The calculated harmonic frequencies for all these electronic states were found to be real.

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

    Energy Technology Data Exchange (ETDEWEB)

    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.

  17. Ab initio electronic structure studies in molecular spectroscopy and chemical thermodynamics

    Science.gov (United States)

    Partridge, Harry; Bauschlicher, Charles W.; Langhoff, Stephen R.

    1994-01-01

    This article provides an overview of the principal computational approaches to the electronic structure of molecules and their applications in the areas of spectroscopy and thermodynamics. The emphasis is on techniques that include electron correlation to a high level with extended basis sets. Applications in spectroscopy include radiative lifetimes, electronic state separations, and identification of new band systems. Applications in thermodynamics are focused on C-H, O-H, metal-oxygen, and metal ion-rare-gas binding energies. Future developments of computational methods and methods of exploiting new computer hardware are expected to significantly extend the range of systems that can be treated reliably.

  18. An ab initio study of the electronic structure of indium and gallium chalcogenide bilayers

    Science.gov (United States)

    Ayadi, T.; Debbichi, L.; Said, M.; Lebègue, S.

    2017-09-01

    Using first principle calculations, we have studied the structural and electronic properties of two dimensional bilayers of indium and gallium chalcogenides. With density functional theory corrected for van der Waals interactions, the different modes of stacking were investigated in a systematic way, and several of them were found to compete in energy. Then, their band structures were obtained with the GW approximation and found to correspond to indirect bandgap semiconductors with a small dependency on the mode of stacking. Finally, by analysing the electron density, it appeared that GaSe-InS is a promising system for electron-hole separation.

  19. Integrated testing of the Thales LPT9510 pulse tube cooler and the iris LCCE electronics

    Science.gov (United States)

    Johnson, Dean L.; Rodriguez, Jose I.; Carroll, Brian A.; Bustamante, John G.; Kirkconnell, Carl S.; Luong, Thomas T.; Murphy, J. B.; Haley, Michael F.

    2014-01-01

    The Jet Propulsion Laboratory (JPL) has identified the Thales LPT9510 pulse tube cryocooler as a candidate low cost cryocooler to provide active cooling on future cost-capped scientific missions. The commercially available cooler can provide refrigeration in excess of 2 W at 100K for 60W of power. JPL purchased the LPT9510 cooler for thermal and dynamic performance characterization, and has initiated the flight qualification of the existing cooler design to satisfy near-term JPL needs for this cooler. The LPT9510 has been thermally tested over the heat reject temperature range of 0C to +40C during characterization testing. The cooler was placed on a force dynamometer to measure the selfgenerated vibration of the cooler. Iris Technology has provided JPL with a brass board version of the Low Cost Cryocooler Electronics (LCCE) to drive the Thales cooler during characterization testing. The LCCE provides precision closed-loop temperature control and embodies extensive protection circuitry for handling and operational robustness; other features such as exported vibration mitigation and low frequency input current filtering are envisioned as options that future flight versions may or may not include based upon the mission requirements. JPL has also chosen to partner with Iris Technology for the development of electronics suitable for future flight applications. Iris Technology is building a set of radiation-hard, flight-design electronics to deliver to the Air Force Research Laboratory (AFRL). Test results of the thermal, dynamic and EMC testing of the integrated Thales LPT9510 cooler and Iris LCCE electronics is presented here.

  20. Integrated testing of the Thales LPT9510 pulse tube cooler and the iris LCCE electronics

    Energy Technology Data Exchange (ETDEWEB)

    Johnson, Dean L.; Rodriguez, Jose I.; Carroll, Brian A. [The Jet Propulsion Laboratory, California Institute of Technology, Pasadena, CA 91109 (United States); Bustamante, John G. [Georgia Institute of Technology, Atlanta, GA 30332 (United States); Kirkconnell, Carl S.; Luong, Thomas T.; Murphy, J. B.; Haley, Michael F. [Iris Technology, Irvine, CA 92616 (United States)

    2014-01-29

    The Jet Propulsion Laboratory (JPL) has identified the Thales LPT9510 pulse tube cryocooler as a candidate low cost cryocooler to provide active cooling on future cost-capped scientific missions. The commercially available cooler can provide refrigeration in excess of 2 W at 100K for 60W of power. JPL purchased the LPT9510 cooler for thermal and dynamic performance characterization, and has initiated the flight qualification of the existing cooler design to satisfy near-term JPL needs for this cooler. The LPT9510 has been thermally tested over the heat reject temperature range of 0C to +40C during characterization testing. The cooler was placed on a force dynamometer to measure the selfgenerated vibration of the cooler. Iris Technology has provided JPL with a brass board version of the Low Cost Cryocooler Electronics (LCCE) to drive the Thales cooler during characterization testing. The LCCE provides precision closed-loop temperature control and embodies extensive protection circuitry for handling and operational robustness; other features such as exported vibration mitigation and low frequency input current filtering are envisioned as options that future flight versions may or may not include based upon the mission requirements. JPL has also chosen to partner with Iris Technology for the development of electronics suitable for future flight applications. Iris Technology is building a set of radiation-hard, flight-design electronics to deliver to the Air Force Research Laboratory (AFRL). Test results of the thermal, dynamic and EMC testing of the integrated Thales LPT9510 cooler and Iris LCCE electronics is presented here.

  1. 100 Million Views of Electronic Cigarette YouTube Videos and Counting: Quantification, Content Evaluation, and Engagement Levels of Videos.

    Science.gov (United States)

    Huang, Jidong; Kornfield, Rachel; Emery, Sherry L

    2016-03-18

    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. 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. 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. 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. YouTube is a major information-sharing platform for electronic cigarettes

  2. 100 Million Views of Electronic Cigarette YouTube Videos and Counting: Quantification, Content Evaluation, and Engagement Levels of Videos

    Science.gov (United States)

    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

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

    CERN Document Server

    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.

  4. Ab initio tensorial electronic friction for molecules on metal surfaces: Nonadiabatic vibrational relaxation

    Science.gov (United States)

    Maurer, Reinhard J.; Askerka, Mikhail; Batista, Victor S.; Tully, John C.

    2016-09-01

    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 [M. Askerka et al., Phys. Rev. Lett. 116, 217601 (2016), 10.1103/PhysRevLett.116.217601] 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 Markov 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 lifetimes for a number of diatomic molecules at metal surfaces. We find friction-induced mode-coupling between neighboring CO adsorbates on Cu(100) in a c (2 ×2 ) overlayer to be important for understanding experimental findings.

  5. Recent advances in electronic structure theory and their influence on the accuracy of ab initio potential energy surfaces

    Science.gov (United States)

    Bauschlicher, Charles W., Jr.; Langhoff, Stephen R.; Taylor, Peter R.

    1989-01-01

    Recent advances in electronic structure theory and the availability of high speed vector processors have substantially increased the accuracy of ab initio potential energy surfaces. The recently developed atomic natural orbital approach for basis set contraction has reduced both the basis set incompleteness and superposition errors in molecular calculations. Furthermore, full CI calculations can often be used to calibrate a CASSCF/MRCI approach that quantitatively accounts for the valence correlation energy. These computational advances also provide a vehicle for systematically improving the calculations and for estimating the residual error in the calculations. Calculations on selected diatomic and triatomic systems will be used to illustrate the accuracy that currently can be achieved for molecular systems. In particular, the F + H2 yields HF + H potential energy hypersurface is used to illustrate the impact of these computational advances on the calculation of potential energy surfaces.

  6. Ab initio computation of electron affinities of substituted benzalacetophenones (chalcones): a new approach to substituent effects in organic electrochemistry

    Energy Technology Data Exchange (ETDEWEB)

    Hicks, L.D.; Fry, A.J.; Kurzweil, V.C. [Wesleyan Univ., Middletown, CT (United States). Hall-Atwater Lab.

    2004-12-15

    The electron affinities (EAs) of a training set of 29 monosubstituted benzalacetophenones (chalcones) were computed at the ab initio density functional B3LYP/6-31G* level of theory. The EAs and experimental reduction potentials of the training set are highly linearly correlated (correlation coefficient of 0.969 and standard deviation of 10.8 mV). An additional 72 di-, tri-, and tetrasubstituted chalcones were then synthesized. Their reduction potentials were predicted from computed EAs using the linear correlation derived from the training set. Agreement between the experimental and computed reduction potentials is remarkably good, with a standard deviation of less than 22 mV for this very large set of substances whose potentials extend over a range of almost 700 mV. (Author)

  7. Ab initio molecular dynamics simulations of the static, dynamic and electronic properties of liquid lead using real-space pseudopotentials

    Energy Technology Data Exchange (ETDEWEB)

    Alemany, Manuel M. G. [Universidad de Santiago de Compostela; Longo, Roberto [Universidad de Santiago de Compostela; Gallego, Luis [Universidad de Santiago de Compostela; Gonzales, D. J. [Universidad de Valladolid; Gonzales, L. E. [Universidad de Valladolid; Tiago, Murilo L [ORNL; Chelikowsky, James [University of Texas, Austin

    2007-01-01

    We performed a comprehensive study of the static, dynamic and electronic properties of liquid Pb at T = 650 kelvins, density 0.0309 angstroms^{-3} by means of 216-particle ab initio molecular dynamics simulations based on a real-space implementation of pseudopotentials constructed within density-functional theory. The predicted results and available experimental data are very in good agreement, which confirms the adequacy of this technique to achieve a reliable description of the behavior of liquid metals, including their dynamic properties. Although some of the computed properties of liquid Pb are similar to those of simple liquid metals, others differ markedly. Our results show that an appropriate description of liquid Pb requires the inclusion of relativistic effects in the determination of the pseudopotentials of Pb.

  8. Ab initio study of the structural, elastic, thermodynamic, electronic and vibration properties of TbMg intermetallic compound

    Science.gov (United States)

    Mogulkoc, Y.; Ciftci, Y. O.; Kabak, M.; Colakoglu, K.

    2014-07-01

    The structural, elastic, thermodynamic, electronic and vibrational properties of CsCl-type TbMg have been studied by performing ab initio calculations based on density functional theory using the Vienna Ab initio Simulation Package (VASP). The exchange correlation potential within the generalized-gradient approximation (GGA) of projector augmented wave (PAW) method is used. The calculated structural parameters, such as the lattice constant, bulk modulus, its pressure derivative, formation energy and second-order elastic constants are presented in this paper. The obtained results are compared with related experimental and theoretical studies. The electronic band calculations, total density of states (DOS), partial DOS and charge density are also presented. Formation enthalpy and Cauchy pressure are determined. In order to obtain more information the elastic properties such as Zener anisotropy factor, Poisson’s ratio, Young modulus, isotropic shear modulus, Debye temperature and melting point have been carried out. The elastic constants are calculated in zero and different pressure ranges (0-50 GPa) with bulk modulus. We have performed the thermodynamic properties of TbMg by using quasi-harmonic Debye model. The temperature and pressure variation of the volume, bulk modulus, and thermal expansion coefficient have been predicted over a pressure range of 0-25 GPa for of TbMg. Pressure dependence of the anisotropy factors, Young’s modulus, Poisson’s ratios, bulk modulus and axis compressibility of TbMg are presented along different directions and planes. Finally, the phonon dispersion curves are presented for TbMg.

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

    DEFF Research Database (Denmark)

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

    2000-01-01

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

  10. AB stacked few layer graphene growth by chemical vapor deposition on single crystal Rh(1 1 1) and electronic structure characterization

    Energy Technology Data Exchange (ETDEWEB)

    Kordatos, Apostolis [National Center for Scientific Research “Demokritos”, Athens, 15310 (Greece); Kelaidis, Nikolaos, E-mail: n.kelaidis@inn.demokritos.gr [National Center for Scientific Research “Demokritos”, Athens, 15310 (Greece); Giamini, Sigiava Aminalragia [National Center for Scientific Research “Demokritos”, Athens, 15310 (Greece); University of Athens, Department of Physics, Section of Solid State Physics, Athens, 15684 Greece (Greece); Marquez-Velasco, Jose [National Center for Scientific Research “Demokritos”, Athens, 15310 (Greece); National Technical University of Athens, Department of Physics, Athens, 15784 Greece (Greece); Xenogiannopoulou, Evangelia; Tsipas, Polychronis; Kordas, George; Dimoulas, Athanasios [National Center for Scientific Research “Demokritos”, Athens, 15310 (Greece)

    2016-04-30

    Highlights: • Growth of non-defective few layer graphene on Rh(1 1 1) substrates using an ambient- pressure CVD method. • Control of graphene stacking order via the cool-down rate. • Graphene is grown with a mainly AB-stacking geometry on single-crystalline Rhodium for a slow cool-down rate and non-AB for a very fast cool-down. • Good epitaxial orientation of the surface is presented through the RHEED data and confirmed with ARPES characterization for the lower cool-down rate, where graphene's ΓK direction a perfectly aligned with the ΓK direction of the Rh(1 1 1) single crystal. - Abstract: Graphene synthesis on single crystal Rh(1 1 1) catalytic substrates is performed by Chemical Vapor Deposition (CVD) at 1000 °C and atmospheric pressure. Raman analysis shows full substrate coverage with few layer graphene. It is found that the cool-down rate strongly affects the graphene stacking order. When lowered, the percentage of AB (Bernal) -stacked regions increases, leading to an almost full AB stacking order. When increased, the percentage of AB-stacked graphene regions decreases to a point where almost a full non AB-stacked graphene is grown. For a slow cool-down rate, graphene with AB stacking order and good epitaxial orientation with the substrate is achieved. This is indicated mainly by Raman characterization and confirmed by Reflection high-energy electron diffraction (RHEED) imaging. Additional Scanning Tunneling Microscopy (STM) topography data confirm that the grown graphene is mainly an AB-stacked structure. The electronic structure of the graphene/Rh(1 1 1) system is examined by Angle resolved Photo-Emission Spectroscopy (ARPES), where σ and π bands of graphene, are observed. Graphene's ΓK direction is aligned with the ΓK direction of the substrate, indicating no significant contribution from rotated domains.

  11. Selective sequential separation of ABS/HIPS and PVC from automobile and electronic waste shredder residue by hybrid nano-Fe/Ca/CaO assisted ozonisation process.

    Science.gov (United States)

    Mallampati, Srinivasa Reddy; Lee, Byoung Ho; Mitoma, Yoshiharu; Simion, Cristian

    2017-02-01

    The separation of plastics containing brominated flame retardants (BFR) like (acrylonitrile-butadiene-styrene (ABS), high-impact polystyrene (HIPS), and polyvinyl chloride (PVC)) from automobile and electronic waste shredder residue (ASR/ESR) are a major concern for thermal recycling. In laboratory scale tests using a hybrid nano-Fe/Ca/CaO assisted ozonation treatment has been found to selectively hydrophilize the surface of ABS/HIPS and PVC plastics, enhancing ABS wettability and thereby promoting its separation from ASR/ESR by means of froth flotation. The water contact angles, of ABS/HIPS and PVC decreased, about 18.7°, 18.3°, and 17.9° in ASR and about 21.2°, 20.7°, and 20.0° in ESR respectively. SEM-EDS, FT-IR, and XPS analyses demonstrated a marked decrease in [Cl] and a significant increase in the number of hydrophilic groups, such as CO, CO, and (CO)O, on the PVC or ABS surface. Under froth flotation conditions at 50rpm, about 99.1% of combined fraction of ABS/HIPS in ASR samples and 99.6% of ABS/HIPS in ESR samples were separated as settled fraction. After separation, the purity of the recovered combined ABS/HIPS fraction was 96.5% and 97.6% in ASR and ESR samples respectively. Furthermore, at 150rpm a 100% PVC separation in the settled fraction, with 98% and 99% purity in ASR and ESR plastics, respectively. Total recovery of non-ABS/HIPS and PVC plastics reached nearly 100% in the floating fraction. Further, this process improved the quality of recycled ASR/ESR plastics by removing surface contaminants or impurities.

  12. Ab Initio Investigation of the Structural and Electronic Properties of HgTe/CdTe Superlattices

    Science.gov (United States)

    Laref, A.; Alsagri, M.; Laref, S.; Luo, S. J.

    2017-08-01

    We carried out first-principle calculations to examine the impact of layer periodicity and strain on the structural and electronic features of HgTe/CdTe superlattices (SLs). The full-potential linearized augmented plane wave methodology is used to determine the electronic characteristics of these CdTe-HgTe heterojunctions. The CdTe and HgTe layers have a strong effect on the emerged fundamental energy gap of the SLs owing to the peculiar quantum confinement effect. The impact of layer thickness changes and strain are indispensable for engineering the energy band gap of HgTe/CdTe SLs. This could lead to an enormous development in the optoelectronic characteristics of these SLs, which may result in their broad applications in electronic devices.

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

    KAUST Repository

    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.

  14. Ab initio prediction of the electronic, magnetic and topological properties of Ln2O3 clusters

    Science.gov (United States)

    Xia, Xiuli; Shao, Yuanzhi

    2017-07-01

    The structural, electronic and magnetic properties of the lanthanide oxide Ln2O3 clusters, where Ln signifies lanthanides from La to Lu, have been calculated using spin-polarized density functional theory with the B3LYP hybrid functional. The intensities of ferromagnetic RKKY interaction are found comparable with that of antiferromagnetic superexchange interaction in Ce2O3 / Pr2O3 / Nd2O3 / Gd2O3 / Tb2O3 / Tm2O3 clusters, while the other Ln2O3 clusters prefer ferromagnetic states to antiferromagnetic states in energy, except nonmagnetic La2O3 and Lu2O3 clusters. The theoretical spin magnetic moments, calculated three-dimensional spin density maps and dipole moments of Ln2O3 clusters suggest that the induced polarizations of oxygen atoms in Sm2O3, Eu2O3 and Yb2O3 clusters remarkably lead to the elongated Ln-O bond lengths in these clusters. The partial density of states of Ln2O3 clusters reveals that Sm3+ /Eu3+ /Yb3+ ions are distinctive from other Ln3+ ions in that their Ln-4f electrons are strongly hybrid with O-2 p electrons. The topological analysis of the electron density was also performed with quantum theory of atoms in molecules, which indicates the ionic Ln-O bonds have partial covalent characteristics.

  15. Ab initio investigation of the electronic properties of HgmTen clusters

    Science.gov (United States)

    Nanavati, Sachin; Kumar, Vijay; Pandey, Ravindra; Dixit, Ambesh

    2014-03-01

    Nanostructured HgTe quantum dots have attracted attention due to their potential applications in novel mid-infrared (3 - 5 μm) wavelength photodetectors and other optoelectronic applications. HgTe bulk material is a semimetal with bandgap ~ -0.3 eV, however at nanoscale, we observe drastic changes in the optical and electronic properties such as band gap opening, that makes it possible for engineering optoelectronic properties. We investigated the structural, optical, and electronic properties of HgmTen (m = n = 12, 13, 33, and 34) nanoparticles using density functional theory and the pseudopotential method within the generalized gradient approximation. The structures are relaxed to achieve the stable configurations and corresponding electronic properties are calculated. We investigated the density of states, energy gap between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO), binding energy, and the Hg-Te bond length variation as a function of the cluster size. We will discuss the changes in the electronic structure and optical properties for these clusters with respect to the cluster size variation. The authors would like to thank C-DAC, Pune, India for the computational resources and MHRD, Gov. of India for financial support.

  16. Electronic and magnetic properties of modified silicene/graphene hybrid: Ab initio study

    Energy Technology Data Exchange (ETDEWEB)

    Chowdhury, Suman; Jana, Debnarayan, E-mail: cujanad@yahoo.com

    2016-11-01

    Among other two-dimensional (2D) novel materials, graphene and silicene both have drawn intense research interest among the researchers because they possess some unique intriguing properties which can change the scenario of the current electronic industry. In this work we have studied the electronic and the magnetic properties of a new kind of materials which is the hybrid of these two materials. Density functional theory (DFT) has been employed to calculate the relevant electronic and magnetic properties of this hybrid material. The pristine structure is modified by substitutional doping or by creating vacancy (Y-X, where one Y atom (Si or C) has been replaced by one X atom (B, N, Al, P or void)). The calculations have revealed that void systems are unstable while Si-B and Si-N are most stable ones. It has been noticed that some of these doped structures are magnetic in nature having induced mid-gap states in the system. In particular, Si-void structure is unstable yet it possess the highest magnetic moment of the order of 4 μ{sub B} (μ{sub B} being the Bohr magneton). The estimated band gaps of modified silicene/graphene hybrid from spin polarized partial density of states (PDOS) vary between 1.43–2.38 eV and 1.58–2.50 eV for spin-up and spin-down channel respectively. The implication of midgap states has been critically analysed in the light of magnetic nature. This study may be useful to build hybrid spintronic devices with controllable gap for spin up and spin down states. - Graphical abstract: We have studied the electronic and magnetic properties of silicene/graphene hybrid by employing density functional theory (DFT). - Highlights: • Electronic and magnetic properties of two dimensional graphene/silicene hybrid have been explored. • There is no magnetism in the system for a single carbon atom vacancy. • A net magnetic moment of 4.0 Bohr magneton is observed for a single silicon atom vacancy. • Unpaired electrons introduce mid-gap states which

  17. \\emph{Ab initio} Quantum Monte Carlo simulation of the warm dense electron gas

    CERN Document Server

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

    2016-01-01

    Warm dense matter is one of the most active frontiers in plasma physics due to its relevance for dense astrophysical objects as well as for novel laboratory experiments in which matter is being strongly compressed e.g. by high-power lasers. Its description is theoretically very challenging as it contains correlated quantum electrons at finite temperature---a system that cannot be accurately modeled by standard analytical or ground state approaches. Recently several breakthroughs have been achieved in the field of fermionic quantum Monte Carlo simulations. First, it was shown that exact simulations of a finite model system ($30 \\dots 100$ electrons) is possible that avoid any simplifying approximations such as fixed nodes [Schoof {\\em et al.}, Phys. Rev. Lett. {\\bf 115}, 130402 (2015)]. Second, a novel way to accurately extrapolate these results to the thermodynamic limit was reported by Dornheim {\\em et al.} [Phys. Rev. Lett. {\\bf 117}, 156403 (2016)]. As a result, now thermodynamic results for the warm dense...

  18. Ab-initio study of electronic structure and elastic properties of ZrC

    Science.gov (United States)

    Mund, H. S.; Ahuja, B. L.

    2016-05-01

    The electronic and elastic properties of ZrC have been investigated using the linear combination of atomic orbitals method within the framework of density functional theory. Different exchange-correlation functionals are taken into account within generalized gradient approximation. We have computed energy bands, density of states, elastic constants, bulk modulus, shear modulus, Young's modulus, Poisson's ratio, lattice parameters and pressure derivative of the bulk modulus by calculating ground state energy of the rock salt structure type ZrC.

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

    Science.gov (United States)

    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.

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

    Science.gov (United States)

    Hussain, Altaf; Sikandar Hayat, Sardar; Choudhry, M. A.

    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.

  1. A self-starting method for obtaining analytic potential-energy surfaces from ab initio electronic structure calculations.

    Science.gov (United States)

    Agrawal, P M; Malshe, M; Narulkar, R; Raff, L M; Hagan, M; Bukkapatnum, S; Komanduri, R

    2009-02-05

    Previous methods proposed for obtaining analytic potential-energy surfaces (PES) from ab initio electronic structure calculations are not self-starting. They generally require that the sampling of configuration space important in the reaction dynamics of the process being investigated be initiated by using chemical intuition or a previously developed semiempirical potential-energy surface. When the system under investigation contains four or more atoms undergoing three- and four-center reactions in addition to bond scission processes, obtaining a sufficiently converged initial sampling can be very difficult due to the extremely large volume of configuration space that is important in the reaction dynamics. It is shown that by combining direct dynamics (DD) with previously reported molecular dynamics (MD), novelty sampling (NS), and neural network (NN) methods, an analytical surface suitable for MD computations for large systems may be obtained. Application of the method to the investigation of N-O bond scission and cis-trans isomerization reactions of HONO followed by comparison of the resulting neural network potential-energy surface to one obtained by using a semiempirical potential to initiate the sampling shows that the two potential surfaces are the same within the fitting accuracy of the surfaces. It is concluded that the combination of direct dynamics, molecular dynamics, novelty sampling, and neural network fitting provides a self-starting, robust, and accurate DD/MD/NS/NN method for the execution of first-principles, ab initio, molecular dynamics studies in systems containing four or more atoms which are undergoing simultaneous two-, three-, and four-center reactions.

  2. Electron beam moiré fringes imaging by image converter tube with a magnetic lens

    Science.gov (United States)

    Liao, Yubo; Lei, Yunfei; Cai, Houzhi; Bai, Yanli; Liu, Jinyuan

    2016-06-01

    An image converter tube with a magnetic lens was used to obtain static images of moiré fringes formed by electron beam. These moiré fringes are formed due to the interference between the anode mesh and the photocathode containing slits of various spatial frequencies. Moiré fringes are observed at an accelerating voltage of 3.5 kV requiring the magnetic excitation condition of ˜550 ampere-turns. Not only the features of the fringes are analyzed but also the change of fringe spacing as a function of the rotation angle is investigated. The experimental results are found well in agreement with the theoretical analysis. By changing the rotation angle or adjusting the excitation condition of the magnetic lens, we were able to record parallel moiré and secondary moiré fringes too. The secondary moiré fringes can be observed in the rotation angle range of -39.5° to -50.6°. The theoretical analysis indicates that the secondary moiré is formed by the interference between the photocathode slits and the 2-D periodic structure of the anode mesh. Combining our proposed moiré method with the pulse-dilation technique may potentially open the door for future applications, in various fields including, but not limited to, ultrafast electrical pulse diagnostics.

  3. Photodissociation of carbon dioxide in singlet valence electronic states. I. Six multiply intersecting ab initio potential energy surfaces

    Science.gov (United States)

    Grebenshchikov, Sergy Yu.

    2013-06-01

    The global potential energy surfaces of the first six singlet electronic states of CO2, 1—31A', and 1—31A″ are constructed using high level ab initio calculations. In linear molecule, they correspond to tilde{X}^1Σ _g^+, 11Δu, 1^1Σ _u^-, and 11Πg. The calculations accurately reproduce the known benchmarks for all states and establish missing benchmarks for future calculations. The calculated states strongly interact at avoided crossings and true intersections, both conical and glancing. Near degeneracies can be found for each pair of six states and many intersections involve more than two states. In particular, a fivefold intersection dominates the Franck-Condon zone for the ultraviolet excitation from the ground electronic state. The seam of this intersection traces out a closed loop. All states are diabatized, and a diabatic 5 × 5 potential matrix is constructed, which can be used in quantum mechanical calculations of the absorption spectrum of the five excited singlet valence states.

  4. Photodissociation of carbon dioxide in singlet valence electronic states. I. Six multiply intersecting ab initio potential energy surfaces

    CERN Document Server

    Grebenshchikov, Sergy Yu

    2013-01-01

    The global potential energy surfaces of the first six singlet electronic states of CO$_2$, 1---3$^1/!A'$ and 1---3$^1/!A"$ are constructed using high level ab initio calculations. In linear molecule, they correspond to $\\tilde{X}^1\\Sigma_g^+$, $1^1\\Delta_u$, $1^1\\Sigma_u^-$, and $1^1\\Pi_g$. The calculations accurately reproduce the known benchmarks for all states and establish missing benchmarks for future calculations. The calculated states strongly interact at avoided crossings and true intersections, both conical and glancing. Near degeneracies can be found for each pair of six states and many intersections involve more than two states. In particular, a fivefold intersection dominates the Franck-Condon zone for the ultraviolet excitation from the ground electronic state. The seam of this intersection traces out a closed loop. All states are diabatized, and a diabatic $5\\times 5$ potential matrix is constructed, which can be used in quantum mechanical calculations of the absorption spectrum of the five exci...

  5. Ab initio characterization of electron transfer coupling in photoinduced systems: generalized Mulliken-Hush with configuration-interaction singles.

    Science.gov (United States)

    Chen, Hung-Cheng; Hsu, Chao-Ping

    2005-12-29

    To calculate electronic couplings for photoinduced electron transfer (ET) reactions, we propose and test the use of ab initio quantum chemistry calculation for excited states with the generalized Mulliken-Hush (GMH) method. Configuration-interaction singles (CIS) is proposed to model the locally excited (LE) and charge-transfer (CT) states. When the CT state couples with other high lying LE states, affecting coupling values, the image charge approximation (ICA), as a simple solvent model, can lower the energy of the CT state and decouple the undesired high-lying local excitations. We found that coupling strength is weakly dependent on many details of the solvent model, indicating the validity of the Condon approximation. Therefore, a trustworthy value can be obtained via this CIS-GMH scheme, with ICA used as a tool to improve and monitor the quality of the results. Systems we tested included a series of rigid, sigma-linked donor-bridge-acceptor compounds where "through-bond" coupling has been previously investigated, and a pair of molecules where "through-space" coupling was experimentally demonstrated. The calculated results agree well with experimentally inferred values in the coupling magnitudes (for both systems studied) and in the exponential distance dependence (for the through-bond series). Our results indicate that this new scheme can properly account for ET coupling arising from both through-bond and through-space mechanisms.

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

    Energy Technology Data Exchange (ETDEWEB)

    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.

  7. Ab initio molecular orbital calculations of electronic couplings in the LH2 bacterial light-harvesting complex of Rps. acidophila

    Energy Technology Data Exchange (ETDEWEB)

    Scholes, G.D.; Fleming, G.R. [Univ. of California, Berkeley, CA (United States). Dept. of Chemistry]|[Lawrence Berkeley National Lab., CA (United States). Physical Biosciences Div.; Gould, I.R. [Imperial Coll. of Science, Technology and Medicine, London (United Kingdom). Dept. of Chemistry; Cogdell, R.J. [Univ. of Glasgow (United Kingdom). Div. of Biochemistry and Molecular Biology

    1999-04-01

    The results of ab initio molecular orbital calculations of excited states and electronic couplings (for energy transfer) between the B800 and B850 bacteriochlorophyll a (Bchl) chromophores in the peripheral light-harvesting complex (LH2) of the purple photosynthetic bacterium Rhodopseudomonas acidophila are reported. Electronic couplings are estimated from supermolecule calculations of Bchl dimers using the Ci-singles methodology and 3-21G{sup *} or 6-31G{sup *} basis sets. A scheme for dissecting the coupling into contributions from the Coulombic coupling and the short-range coupling (i.e., dependent on interchromophore orbital overlap) is reported. B850 couplings are calculated to be [total (Coulombic + short)]: intrapolypeptide dimer 320 (265 + 55) cm{sup {minus}1} and interpolypeptide dimer 255 (195 + 60) cm{sup {minus}1} at the CIS/6-31G{sup *} level. These results differ significantly from those estimated using the point dipole approximation. The effect of including Mg ligands (His residues) and H-bonding residues (Trp and Tyr) is also investigated. The consequences for superradiance and energy transfer dynamics and mechanism are discussed.

  8. Static, dynamic and electronic properties of expanded fluid mercury in the metal-nonmetal transition range. An ab initio study

    Energy Technology Data Exchange (ETDEWEB)

    CalderIn, L [Research Computing and Cyberinfrastructure, The Pennsylvania State University, University Park, PA 16802 (United States); Gonzalez, L E; Gonzalez, D J, E-mail: david@liq1.fam.cie.uva.es [Departamento de Fisica Teorica, Facultad de Ciencias, Universidad de Valladolid, 47011 Valladolid (Spain)

    2011-09-21

    Fluid Hg undergoes a metal-nonmetal (M-NM) transition when expanded toward a density of around 9 g cm{sup -3}. We have performed ab initio molecular dynamics simulations for several thermodynamic states around the M-NM transition range and the associated static, dynamic and electronic properties have been analyzed. The calculated static structure shows a good agreement with the available experimental data. It is found that the volume expansion decreases the number of nearest neighbors from 10 (near the triple point) to around 8 at the M-NM transition region. Moreover, these neighbors are arranged into two subshells and the decrease in the number of neighbors occurs in the inner subshell. The calculated dynamic structure factors agree fairly well with their experimental counterparts obtained by inelastic x-ray scattering experiments, which display inelastic side peaks. The derived dispersion relation exhibits some positive dispersion for all the states, although its value around the M-NM transition region is not as marked as suggested by the experiment. We have also calculated the electronic density of states, which shows the appearance of a gap at a density of around 8.3 g cm{sup -3}. (paper)

  9. Dopants Control Electron-Hole Recombination at Perovskite-TiO₂ Interfaces: Ab Initio Time-Domain Study.

    Science.gov (United States)

    Long, Run; Prezhdo, Oleg V

    2015-11-24

    TiO2 sensitized with organohalide perovskites gives rise to solar-to-electricity conversion efficiencies reaching close to 20%. Nonradiative electron-hole recombination across the perovskite/TiO2 interface constitutes a major pathway of energy losses, limiting quantum yield of the photoinduced charge. In order to establish the fundamental mechanisms of the energy losses and to propose practical means for controlling the interfacial electron-hole recombination, we applied ab initio nonadiabatic (NA) molecular dynamics to pristine and doped CH3NH3PbI3(100)/TiO2 anatase(001) interfaces. We show that doping by substitution of iodide with chlorine or bromine reduces charge recombination, while replacing lead with tin enhances the recombination. Generally, lighter and faster atoms increase the NA coupling. Since the dopants are lighter than the atoms they replace, one expects a priori that all three dopants should accelerate the recombination. We rationalize the unexpected behavior of chlorine and bromine by three effects. First, the Pb-Cl and Pb-Br bonds are shorter than the Pb-I bond. As a result, Cl and Br atoms are farther away from the TiO2 surface, decreasing the donor-acceptor coupling. In contrast, some iodines form chemical bonds with Ti atoms, increasing the coupling. Second, chlorine and bromine reduce the NA electron-vibrational coupling, because they contribute little to the electron and hole wave functions. Tin increases the coupling, since it is lighter than lead and contributes to the hole wave function. Third, higher frequency modes introduced by chlorine and bromine shorten quantum coherence, thereby decreasing the transition rate. The recombination occurs due to coupling of the electronic subsystem to low-frequency perovskite and TiO2 modes. The simulation shows excellent agreement with the available experimental data and advances our understanding of electronic and vibrational dynamics in perovskite solar cells. The study provides design principles

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

    Science.gov (United States)

    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.

  11. Study of the Molecular Geometry, Electronic Structure, and Thermal Stability of Phosphazene and Heterophosphazene Rings with ab Initio Molecular Orbital Calculations

    NARCIS (Netherlands)

    Jaeger, C.R.; Debowski, M.A.; Manners, I.; Vancso, G.J.

    1999-01-01

    Ab initio molecular orbital calculations at the MP2/6-31G* level of theory have been used to study the molecular geometry, electronic structure, and the thermal stability of six-membered phosphazene and heterophosphazene rings. The studies included the phosphazene ring [NPCl2]3, the carbophosphazene

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

    DEFF Research Database (Denmark)

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

    2000-01-01

    Electronic excitation energies of 16 azobenzene dyes have been calculated by ab initio methods within the second-order polarization propagator approximation (SOPPA). Good agreement with expriment is found for the lowest singlet and triplet states for both the trans- and cis-azobenzene molecules. ...

  13. Ab initio investigation of structural and electronic properties of tungsten dioxide

    Energy Technology Data Exchange (ETDEWEB)

    Shaposhnikov, V.L.; Migas, D.B.; Rodin, V.N.; Borisenko, V.E. [Belarusian State University of Informatics and Radioelectronics, P. Browka 6, 220013 Minsk (Belarus)

    2011-06-15

    A detailed study of electronic properties of tungsten dioxide (WO{sub 2}) has been performed by means of the projector-augmented wave method. Two phases were considered: stable monoclinic, which was characterized as a metallic one, and high-temperature metastable orthorhombic, which was found to be a semiconductor with an energy gap of about 0.6 eV. We also show a possibility that oxygen vacancies in the monoclinic tungsten oxide providing the WO{sub 1.75} stoichiometry can result in the semiconducting behaviour of this compound as well. (Copyright copyright 2011 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  14. Assignment of the electronic states of pyrazole by ab initio multi-reference configuration interaction calculations

    Energy Technology Data Exchange (ETDEWEB)

    Palmer, Michael H.; Guest, Martyn F

    2003-07-01

    The gas-phase VUV absorption spectrum of pyrazole, which we reported recently, has been further assigned in the light of multi-reference multi-root CI calculations, using basis sets of varying size up to quadruple zeta quality, and containing both valence and Rydberg type functions. A very intense VUV band centred near 7.8 eV appears to arise from the summation of three calculated bands of {pi}{pi}* character, of which the first and third are the most intense. The window resonance near the band maximum is ascribed to mutual annihilation of a Rydberg state and valence state, and a probable assignment is discussed. The electron energy loss (EEL) spectrum also obtained previously, showed low-lying triplet states at about 3.9 and 5.1 eV, respectively; the present computations suggest that two triplet ({sup 3}{pi}{pi}*) states lie within the 3.9 eV band, and identifies the species involved. The assignment of the UV-photoelectron spectrum has been reconsidered, but the identity of the first three IPs as {pi}{sub 3}<{pi}{sub 2}electrons were obtained from the CI study, which give predictive values for the onset of such excitations. The highest pair of occupied orbitals ({pi}{sub 3} and {pi}{sub 2}) both interact strongly with the lowest pair of valence VMOs ({pi}{sub 4}* and {pi}{sub 5}*) leading to a wide variety of valence states, and as such the molecule behaves much more like a system with degenerate pairs of {pi}-MOs. Evidence is presented that (short lived) anions formed by electron impact are in fact {sup 2}{sigma} ({sup 2}A{sup '}) rather than {sup 2}{pi}({sup 2}A''), and that this is likely to be true for the related anions of pyrrole, furan

  15. Electronic structure calculations of rare-earth intermetallic compound YAg using ab initio methods

    Institute of Scientific and Technical Information of China (English)

    (S).U(g)ur; G.U(g)ur; F.Soyalp; R.Ellialtio(g)lu

    2009-01-01

    The structural,elastic and electronic properties of YAg-B2(CsC1) were investigated using the first-principles calculations.The energy band structure and the density of states were studied in detail,including partial density of states (PDOS),in order to identify the character of each band.The structural parameters (lattice constant,bulk modulus,pressure derivative of bulk modulus) and elastic constants were also obtained.The results were consistent with the experimental data available in the literature,as well as other theoretical results.

  16. Ab-initio study of structural and electronic properties of AlAs

    Science.gov (United States)

    Munjal, N.; Sharma, G.; Vyas, V.; Joshi, K. B.; Sharma, B. K.

    2012-08-01

    The structural properties, i.e. equilibrium lattice constant, transition pressure, bulk modulus and its pressure derivatives, together with electronic properties, i.e. energy bands, Compton profile and autocorrelation function, of AlAs are presented in this work. The linear combination of atomic orbitals (LCAO) method of the CRYSTAL code was applied considering the Perdew-Burke-Ernzerhof correlation energy functional and Becke's ansatz for the exchange. The total energy of AlAs as a function of primitive cell volume has also been calculated for the zincblende (B3), nickel arsenide (B8), sodium chloride (B1) and cesium chloride (B2) phases. Structural parameters of the B3, B8, B1 and B2 phases are determined. The calculated structural parameters are found to be in good agreement with the results of previous investigations. The spherically averaged theoretical values of Compton profile are in good agreement with an earlier measurement. The LCAO calculation shows an indirect band gap of 1.85 eV, in reasonable agreement with earlier data. On the basis of the equal-valence-electron-density Compton profile, it is found that AlAs is more ionic compared to AlSb.

  17. 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

    OpenAIRE

    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...

  18. Ionizing radiation effect study by electron beam on acrylonitrile butadiene styrene - ABS terpolymer; Estudo do efeito da radiacao ionizante por feixe de eletrons sobre o terpolimero acrilonitrila butadieno estireno -ABS

    Energy Technology Data Exchange (ETDEWEB)

    Landi, Tania Regina Lourenco

    2003-07-01

    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)

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

    Energy Technology Data Exchange (ETDEWEB)

    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.

  20. Thermodynamic, electronic, and optical properties of graphene oxide: A statistical ab initio approach

    Science.gov (United States)

    Guilhon, I.; Bechstedt, F.; Botti, Silvana; Marques, M.; Teles, L. K.

    2017-06-01

    We study the incomplete oxidation of graphene or reduction of graphene oxide for hydroxyl and epoxy oxidant groups. While in wet oxidation hydroxyl groups are favorable, in a drier environment an oxygen atom can bridge two neighboring carbon atoms. We model composition variations and structural disorder within a statistical theory, the generalized quasichemical approximation, combined with density functional theory calculations of the local atomic geometries. A generalization of the statistical approach is developed to account for the antiparallel orientation of hydroxyl groups and a fourfold coordination of C atoms. The theoretical framework enables a thermodynamic treatment of graphene oxide as a function of oxygen content, allowing us to derive temperature-composition phase diagrams and investigate possible clustering and segregation. The resulting geometries, local and average electronic structures, and optical absorption spectra are discussed and compared with available experimental data.

  1. Ab initio electronic band structure study of III-VI layered semiconductors

    Science.gov (United States)

    Olguín, Daniel; Rubio-Ponce, Alberto; Cantarero, Andrés

    2013-08-01

    We present a total energy study of the electronic properties of the rhombohedral γ-InSe, hexagonal ɛ-GaSe, and monoclinic GaTe layered compounds. The calculations have been done using the full potential linear augmented plane wave method, including spin-orbit interaction. The calculated valence bands of the three compounds compare well with angle resolved photoemission measurements and a discussion of the small discrepancies found has been given. The present calculations are also compared with recent and previous band structure calculations available in the literature for the three compounds. Finally, in order to improve the calculated band gap value we have used the recently proposed modified Becke-Johnson correction for the exchange-correlation potential.

  2. Ab initio calculations of electronic structure of anatase TiO2

    Institute of Scientific and Technical Information of China (English)

    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.

  3. Magnetic interactions and electronic structure of uvarovite and andradite garnets. An ab initio all-electron simulation with the CRYSTAL06 program

    Science.gov (United States)

    Meyer, A.; Pascale, F.; Zicovich-Wilson, C. M.; Dovesi, R.

    The ground-state electronic structure of a number of magnetic phases of the garnets andradite (Ca3Fe2Si3O12) and uvarovite (Ca3Cr2Si3O12) has been investigated at the density functional theory level of approximation using the periodic ab initio code CRYSTAL. An all-electron Gaussian-type basis has been used in conjunction with the B3LYP hybrid functional. The exchange coupling constants between the first (J1a and J1b differentiating the two nonidentical sites), second (J2), and third (J3) nearest neighbors have been evaluated and are found to be in good agreement with the experimental data that is available for andradite. As a consequence of both the different J1a to J1b ratio and the opposite sign of J2 in the two minerals, different antiferromagnetic (AF) ground states are found for uvarovite and andradite, which is in agreement with experimental observation. Strong support for the additivity and transferability of the J constants is provided by calculations in which Cr and Fe ions are embedded in the related grossular structure. The mechanism for the stabilization of the AF states is discussed within the Anderson theory of superexchange; the kinetic energy gain in the AF states is calculated, and the spin density maps and profiles are examined. Density of states, charge density maps, and Mulliken population data complete the analysis of the electronic structure.

  4. Free Energies for Degradation Reactions of 1,2,3-Trichloropropane from ab initio Electronic Structure Theory

    Energy Technology Data Exchange (ETDEWEB)

    Bylaska, Eric J.; Glaesemann, Kurt R.; Felmy, Andrew R.; Vasiliu, Monica; Dixon, David A.; Tratnyek, P. G.

    2010-11-25

    Electronic structure methods were used to calculate the gas-phase and aqueous phase reaction energies for reductive dechlorination (i.e. hydrogenolysis), reductive Beta-elimination, dehydrochlorination, and nucleophilic substitution by OH- of 1,2,3-trichloropropane. The thermochemical properties Delta Hof(298.15K), So(298.15K,1 bar), and Delta GS(298.15K, 1 bar) were calculated by using ab initio electronic structure calculations, isodesmic reactions schemes, gas-phase entropy estimates, and continuum solvation models for 1,2,3-trichloropropane and several likely metabolites. On the basis of these thermochemical estimates, together with a Fe(II)/Fe(III) chemical equilibrium model for natural reducing environments, all of the reactions studied were predicted to be very favorable in the standard state and under a wide range of pH conditions. The most favorable reaction was reductive Beta-elimination (Delta Gorxn ≈ -32 kcal/mol), followed closely by reductive dechlorination (Delta Gorxn ≈ -27 kcal/mol), dehydrochlorination (Delta Gorxn ≈ -27kcal/mol), and nucleophilic substitution by OH- (Delta Gorxn ≈ -25 kcal/mol). For both reduction reactions studied, it was found that the first electron-transfer step, yielding the intermediate CH2-CHCl-CH2Cl , and CH2Cl-CH-CH2Cl species, was not favorable in the standard state (Delta Gorxn ≈ +15 kcal/mol) and was predicted to occur only at relatively high pH values. This result suggests that reduction by natural attenuation is unlikely.

  5. Kinetic Formulation of the Kohn-Sham Equations for ab initio Electronic Structure Calculations

    CERN Document Server

    Mendoza, M; Herrmann, H J

    2013-01-01

    We introduce a new approach to density functional theory based on kinetic theory, showing that the Kohn-Sham equations can be derived as a macroscopic limit of a suitable Boltzmann kinetic equation in the limit of small mean free path versus the typical scale of density gradients (Chapman-Enskog expansion). To derive the approach, we first write the Schr\\"odinger equation as a special case of a Boltzmann equation for a gas of quasi-particles, with the potential playing the role of an external source that generates and destroys particles, so as to drive the system towards the ground state. The ions are treated as classical particles, using the Born-Oppenheimer dynamics, or by imposing concurrent evolution with the electronic orbitals. In order to provide quantitative support to our approach, we implement a discrete (lattice) model and compute, the exchange and correlation energies of simple atoms, and the geometrical configuration of the methane molecule. Excellent agreement with values in the literature is fo...

  6. Ab initio calculations of structural, electronic, and mechanical stability properties of magnesium sulfide

    Energy Technology Data Exchange (ETDEWEB)

    Wu, Hai-Ying; Zhou, Ping; Han, Xiang-Yu [Jiaotong Univ., Chongqing (China). School of Science; Chen, Ya-Hong [North Univ. of China, Taiyuan (China). Scholl of Chemical Engineering and Environment; Liu, Zi-Jiang [Lanzhou City Univ. (China). Dept. of Physics

    2014-08-15

    The structural, electronic, and mechanical stability properties of magnesium sulfide in different phases are presented using the plane wave pseudopotential method within the generalized gradient approximation. Eight different phases such as rocksalt (B1), zincblende (B3), wurtzite (B4), nickel arsenide (B8), cesium chloride (B2), PH{sub 4}I-type (B11), FeSi-type (B28), and MnP-type (B31) are considered in great detail. The calculated ground-state properties of these phases are consistent with available experimental and theoretical data. It is found that MgS in the B1 and B8 phases are indirect band gap materials, the B3, B4, B11, B28, and B31 phases are all direct gap materials, while the B2 phase displays the metallic character. The B1, B3, B4, B8, B28, and B31 phases are mechanically stable at ambient conditions, but the B2 and B11 phases are mechanically unstable under zero pressure and zero temperature.

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

    Institute of Scientific and Technical Information of China (English)

    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

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

    Science.gov (United States)

    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.

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

    Institute of Scientific and Technical Information of China (English)

    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.

  10. Superconductivity and its mechanism in an ab initio model for electron-doped LaFeAsO.

    Science.gov (United States)

    Misawa, Takahiro; Imada, Masatoshi

    2014-12-22

    Two families of high-temperature superconductors whose critical temperatures are higher than 50 K are known. One are the copper oxides and the other are the iron-based superconductors. Comparisons of mechanisms between these two in terms of common ground as well as distinctions will greatly help in searching for higher T(c) superconductors. However, studies on mechanisms for the iron family based on first principles calculations are few. Here we first show that superconductivity emerges in the state-of-the-art numerical calculations for an ab initio multi-orbital model of an electron-doped iron-based superconductor LaFeAsO, in accordance with experimental observations. Then the mechanism of the superconductivity is identified as enhanced uniform density fluctuations by one-to-one correspondence with the instability towards inhomogeneity driven by first-order antiferromagnetic and nematic transitions. Despite many differences, certain common features with the copper oxides are also discovered in terms of the underlying orbital-selective Mottness found in the iron family.

  11. The Structure, Dynamics and Electronic Structure of Liquid Ag-Se Alloys Investigated by ab initio Simulation

    CERN Document Server

    Kirchhoff, F; Gillan, M J

    1996-01-01

    Ab initio molecular-dynamics simulations have been used to investigate the structure, dynamics and electronic properties of the liquid alloy Ag(1-x)Se(x) at 1350 K and at the three compositions x=0.33, 0.42 and 0.65. The calculations are based on density-functional theory in the local density approximation and on the pseudopotential plane-wave method. The reliability of the simulations is confirmed by detailed comparisons with very recent neutron diffraction results for the partial structure factors and radial distribution functions (RDF) of the stoichiometric liquid Ag2Se. The simulations show a dramatic change of the Se-Se RDF with increasing Se content. This change is due to the formation of Se clusters bound by covalent bonds, the Se-Se bond length being almost the same as in pure c-Se and l-Se. The clusters are predominantly chain-like, but for higher x a large fraction of 3-fold coordinated Se atoms is also found. It is shown that the equilibrium fractions of Se present as isolated atoms and in clusters...

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

    Energy Technology Data Exchange (ETDEWEB)

    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.

  13. Resolution and Efficiency of Monitored Drift-Tube Chambers with Final Read-out Electronics at High Background Rates

    CERN Document Server

    Dubbert, J; Kortner, O; Kroha, H; Manz, A; Mohrdieck-Möck, S; Rauscher, F; Richter, R; Staude, A; Stiller, W

    2003-01-01

    The performance of a monitored drift-tube chamber for ATLAS with the final read-out electronics was tested at the Gamma Irradiation facility at CERN under varyin photon irradiation rates of up to 990~Hz\\,cm$^{-2}$ which corresponds to 10 times the highest background rate expected in ATLAS. The signal pulse-height measurement of the final read-out electronics was used to perform time-slewing corrections. The corrections improve the average single-tube resolution from 106~$\\mu$m to 89~$\\mu$m at the nominal discriminator threshold of 44~mV without irradiation, and from 114~$\\mu$m to 89~$\\mu$m at the maximum nominal irradiation rate in ATLAS of 100~Hz\\,cm$^{-2}$. The reduction of the threshold from 44~mV to 34~mV and the time-slewing corrections lead to an average single-tube resolution of 82~$\\mu$m without photon background and of 89~$\\mu$m at 100~Hz\\,cm$^{-2}$. The measured muon detection efficiency agrees with the expectation for the final read-out electronics.

  14. The effect of tube filling on the electronic properties of Fe filled carbon nanotubes

    Energy Technology Data Exchange (ETDEWEB)

    Linganiso, Ella C. [Molecular Sciences Institute, School of Chemistry, University of the Witwatersrand, Johannesburg 2050 (South Africa); Nano-Scale Transport Physics Laboratory, School of Physics, University of the Witwatersrand, Johannesburg 2050 (South Africa); DST/NRF Centre of Excellence in Strong Materials, University of the Witwatersrand, Johannesburg 2050 (South Africa); Chimowa, George [Nano-Scale Transport Physics Laboratory, School of Physics, University of the Witwatersrand, Johannesburg 2050 (South Africa); DST/NRF Centre of Excellence in Strong Materials, University of the Witwatersrand, Johannesburg 2050 (South Africa); Franklyn, Paul J. [Molecular Sciences Institute, School of Chemistry, University of the Witwatersrand, Johannesburg 2050 (South Africa); Bhattacharyya, Somnath [Nano-Scale Transport Physics Laboratory, School of Physics, University of the Witwatersrand, Johannesburg 2050 (South Africa); DST/NRF Centre of Excellence in Strong Materials, University of the Witwatersrand, Johannesburg 2050 (South Africa); Coville, Neil J., E-mail: neil.coville@wits.ac.za [Molecular Sciences Institute, School of Chemistry, University of the Witwatersrand, Johannesburg 2050 (South Africa); DST/NRF Centre of Excellence in Strong Materials, University of the Witwatersrand, Johannesburg 2050 (South Africa)

    2012-02-15

    Graphical abstract: HRTEM image of a twisted CNT filled with a bent single crystal of Fe. Insets from top to bottom show the power spectra of the corresponding regions, indicating the twisting of the Fe lattice. Inset in the top right shows the relative angling of the lattice fringes to accommodate the twisting of the Fe. Highlights: Black-Right-Pointing-Pointer Synthesis of Fe filled CNTs with Fe content varying from 3 to 35%. Black-Right-Pointing-Pointer TEM analysis indicates that Fe in the tubes is in contact with the CNTs. Black-Right-Pointing-Pointer TEM analysis reveals that {alpha}-Fe crystallizes after CNT formation. Black-Right-Pointing-Pointer Temperature dependent electronic transport measurements performed. Black-Right-Pointing-Pointer Conductivity varies with the % Fe filling in the CNTs. - Abstract: Carbon nanotubes filled with Fe nanostructures (Fe-CNTs) were synthesized using an injection method in a 1-stage horizontal CVD furnace and a bubbling method in a 2-stage horizontal CVD reactor. Fe-CNTs were obtained through the pyrolysis of a mixture of dichlorobenzene and ferrocene in 5%H{sub 2}/Ar. Metal impurities from the Fe-CNTs were removed using 1 M HCl solution. CNTs filled with crystalline Fe nanoparticles, nanorods and nanowires were obtained using these procedures. An intimate interaction between the Fe and the CNT was established by HRTEM studies. The {alpha}-Fe phase was observed to be the most dominant fraction found in the synthesized Fe-CNTs. The Fe{sub 2}O{sub 3} residue obtained from the TGA analysis revealed the amount of Fe filled inside the CNTs and this ranged between 3 and 31% by mass after purification. The temperature dependence of the conductivity in the temperature range between 2.5 and 100 K for an entangled network of Fe-CNTs was measured. An increase in conductivity due to the increased Fe filling inside the CNTs with increased temperature was observed. The observed temperature dependence was explained in terms of variable

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

    Science.gov (United States)

    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

  16. Free energies for degradation reactions of 1,2,3-trichloropropane from ab initio electronic structure theory.

    Science.gov (United States)

    Bylaska, Eric J; Glaesemann, Kurt R; Felmy, Andrew R; Vasiliu, Monica; Dixon, David A; Tratnyek, Paul G

    2010-11-25

    Electronic structure methods were used to calculate the gas and aqueous phase reaction energies for reductive dechlorination (i.e., hydrogenolysis), reductive β-elimination, dehydrochlorination, and nucleophilic substitution by OH− of 1,2,3-trichloropropane. The thermochemical properties ΔH(f)°(298.15 K), S°(298.15 K, 1 bar), and ΔG(S)(298.15 K, 1 bar) were calculated by using ab initio electronic structure calculations, isodesmic reactions schemes, gas-phase entropy estimates, and continuum solvation models for 1,2,3-trichloropropane and several likely degradation products: CH3−CHCl−CH2Cl, CH2Cl−CH2−CH2Cl, C•H2−CHCl−CH2Cl, CH2Cl−C•H−CH2Cl, CH2═CCl−CH2Cl, cis-CHCl═CH−CH2Cl, trans-CHCl═CH−CH2Cl, CH2═CH−CH2Cl, CH2Cl−CHCl−CH2OH, CH2Cl−CHOH−CH2Cl, CH2═CCl−CH2OH, CH2═COH−CH2Cl, cis-CHOH═CH−CH2Cl, trans-CHOH═CH−CH2Cl, CH(═O)−CH2−CH2Cl, and CH3−C(═O)−CH2Cl. On the basis of these thermochemical estimates, together with a Fe(II)/Fe(III) chemical equilibrium model for natural reducing environments, all of the reactions studied were predicted to be very favorable in the standard state and under a wide range of pH conditions. The most favorable reaction was reductive β-elimination (ΔG(rxn)° ≈ −32 kcal/mol), followed closely by reductive dechlorination (ΔG(rxn)° ≈ −27 kcal/mol), dehydrochlorination (ΔG(rxn)° ≈ −27 kcal/mol), and nucleophilic substitution by OH− (ΔG(rxn)° ≈ −25 kcal/mol). For both reduction reactions studied, it was found that the first electron-transfer step, yielding the intermediate C•H2−CHCl−CH2Cl and the CH2Cl−C•H−CH2Cl species, was not favorable in the standard state (ΔG(rxn)° ≈ +15 kcal/mol) and was predicted to occur only at relatively high pH values. This result suggests that reduction by natural attenuation is unlikely.

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

    Science.gov (United States)

    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.

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

    Science.gov (United States)

    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.

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

    Science.gov (United States)

    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.

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

    Science.gov (United States)

    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.

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

    Energy Technology Data Exchange (ETDEWEB)

    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.

  2. Clean, Cheap, Convenient: Promotion of Electronic Cigarettes on YouTube

    Directory of Open Access Journals (Sweden)

    Clara G Sears

    2017-04-01

    Videos on YouTube promote e-cigarettes as safer than other tobacco products. Videos appearing to be user-generated contained different marketing claims compared to professional videos. Further research is necessary to assess how the perceived source of the video impacts the ways these marketing claims shape public perception and influence use.

  3. Ab initio study of the n-π* electronic transition in acetone: Symmetry-forbidden vibronic spectra

    Science.gov (United States)

    Liao, D. W.; Mebel, A. M.; Hayashi, M.; Shiu, Y. J.; Chen, Y. T.; Lin, S. H.

    1999-07-01

    Ab initio calculations of geometry and vibrational frequencies of the first singlet excited 1A2(1A″) state of acetone corresponding to the n-π* electronic transition have been carried out at the CASSCF/6-311G** level. The major geometry changes in this state as compared to the ground state involve CO out-of-plane wagging, CO stretch and torsion of the methyl groups, and the molecular symmetry changes from C2v to Cs. The most pronounced frequency changes in the 1A″ state are the decrease of the CO stretch frequency v3 by almost 500 cm-1 and the increase of the CH3 torsion frequency v12 from 22 to 170 cm-1. The optimized geometries and normal modes are used to compute the normal mode displacements which are applied for calculations of Franck-Condon factors. Transition matrix elements over the one-electron electric field operator at various atomic centers calculated at the state-average CASSCF/6-311+G** level are used to compute vibronic couplings between the ground 1A1, 1A2, and Rydberg 1B2(n-3s), 2 1A1(n-3py), 2 1A2(n-3px), 2 1B2(n-3pz), and 1B1(n-3dxy) electronic states, and the Herzberg-Teller expansion of the electronic wave function is applied to derive the transition dipole moment for 1A1→1A2 as a function of normal coordinates. The results show that the intensity for this transition is mostly borrowed from the allowed 1A1-1B2(n-3s) transition due to vibronic coupling between 1A2 and 1B2 through normal modes Q20, Q22, and Q23 and, to some extent, from the 1A1-1B1 transition due to Q19 (CO in-plane bend) which couples 1A2 with 1B1(n-3dxy). The calculated total oscillator strength for the n-π* transition through the intensity-borrowing mechanism, 3.62×10-4, is in close agreement with the experimental value of 4.14×10-4. Ninety-four percent of the oscillator strength comes from the perpendicular component (b1 inducing modes) and 6% from the parallel component (b2 modes). Calculated spectral origin, 30 115 cm-1 at the MRCI/6-311G** level, underestimates

  4. Ab-initio primitive cell parameters from single convergent-beam electron diffraction patterns: a converse route to the identification of microcrystals with electrons.

    Science.gov (United States)

    Le Page, Y

    1992-04-01

    A new method for the ab initio derivation of Buerger-reduced primitive cell parameters from coordinate measurements of spots on single convergent-beam electron diffraction (CBED) patterns is described, which does not involve trial-and-error. The pattern can be taken along any zone axis, and misorientations of the crystallite by as much as a few degrees are taken into account without loss of accuracy. This derivation of cell parameters by least-squares analysis of the measurements has been automated in a program called NRCBED. Present accuracy is about 1% on lengths and 2 degrees on angles, but could be significantly improved by modelling projector lens aberrations, or by using a microscope without a projector lens. With present technology, it is possible to obtain a CBED pattern and a semi-quantitative energy-dispersive X-ray (EDX) analysis simultaneously from a single microcrystal a few hundred Angströms across. It becomes therefore possible to identify the material of the crystal on a single CBED pattern: a cell parameter database for known compounds is searched with the primitive cell parameters obtained in the above way, and with a mask describing the EDX results qualitatively. Feasibility is demonstrated on a crystallite of CeO2 500 Angströms across. With this new approach, trial-and-error should disappear from the solution of other long-standing problems: interpretation of X-ray powder patterns for new compounds in the presence of impurity lines, or in the case of multiple phases should become straight-forward.

  5. Ab initio Computations of the Electronic, Mechanical, and Thermal Properties of Ultra High Temperature Ceramics (UHTC) ZrB2 and HfB2

    Science.gov (United States)

    Lawson, John W.; Bauschlicher, Charles W.; Daw, Murray

    2011-01-01

    Refractory materials such as metallic borides, often considered as ultra high temperature ceramics (UHTC), are characterized by high melting point, high hardness, and good chemical inertness. These materials have many applications which require high temperature materials that can operate with no or limited oxidation. Ab initio, first principles methods are the most accurate modeling approaches available and represent a parameter free description of the material based on the quantum mechanical equations. Using these methods, many of the intrinsic properties of these material can be obtained. We performed ab initio calculations based on density functional theory for the UHTC materials ZrB2 and HfB2. Computational results are presented for structural information (lattice constants, bond lengths, etc), electronic structure (bonding motifs, densities of states, band structure, etc), thermal quantities (phonon spectra, phonon densities of states, specific heat), as well as information about point defects such as vacancy and antisite formation energies.

  6. Scanning drift tube measurements of electron transport parameters in different gases: argon, synthetic air, methane and deuterium

    Science.gov (United States)

    Korolov, I.; Vass, M.; Donkó, Z.

    2016-10-01

    Measurements of transport coefficients of electrons in a scanning drift tube apparatus are reported for different gases: argon, synthetic air, methane and deuterium. The experimental system allows the spatio-temporal development of the electron swarms (‘swarm maps’) to be recorded and this information, when compared with the profiles predicted by theory, makes it possible to determine the ‘time-of-flight’ transport coefficients: the bulk drift velocity, the longitudinal diffusion coefficient and the effective ionization coefficient, in a well-defined way. From these data, the effective Townsend ionization coefficient is determined as well. The swarm maps provide, additionally, direct, unambiguous information about the hydrodynamic/non-hydrodynamic regimes of the swarms, aiding the selection of the proper regions applicable for the determination of the transport coefficients.

  7. Modeling the diffraction process of molecular crystals: computation of X-ray scattering intensities from ab initio electron densities

    NARCIS (Netherlands)

    Bruning, W.; Feil, D.

    1992-01-01

    An algorithm for calculating the scattering factors of atomic fragments in molecules as defined by the Stockholder recipe is presented. This method allows the calculation, from ab initio molecular wave functions, of structure factors including individual anisotropic atomic temperature factors. These

  8. Electron motion analysis of a radial-radiated electron beam in a radial-line drift tube with finite magnetic field conducted

    Science.gov (United States)

    Dang, Fangchao; Zhang, Xiaoping; Zhong, Huihuang

    2017-02-01

    Radial-radiated electron beam is widely employed in radial-line structure microwave devices. The quality of the electron beam has a crucial effect on the operating performance of these devices. This paper analyzes theoretically this electron motion in a radial-line drift tube with finite magnetic field conducted. The beam width, spatial period, and fluctuation amplitude are quantitatively analyzed with different beam current parameters. By the particle-in-cell simulation, we examine the theoretical analysis under the condition of a designed realistic coil configuration. It indicates that the derived beam envelope function is capable of predicting the radial-radiated beam trajectory approximately. Meanwhile, it is found that the off-axial z-direction magnetic field, in spite of its greatly slight amplitude, is also one necessary consideration for the propagation characteristic of the radial-radiated electron beam. Furthermore, the presented electron motion analysis may be instructive for the design of the electronic optical system of the radial-line structure microwave devices.

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

    CERN Document Server

    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...

  10. Upgrade of the ATLAS Monitored Drift Tube Frontend Electronics for the HL-LHC

    CERN Document Server

    Zhu, Junjie; The ATLAS collaboration

    2017-01-01

    The ATLAS monitored drift tube (MDT) chambers are the main component of the precision tracking system in the ATLAS muon spectrometer. The MDT system is capable of measuring the sagitta of muon tracks to an accuracy of 60 μm, which corresponds to a momentum accuracy of about 10% at pT=1 TeV. To cope with large amount of data and high event rate expected from the High-Luminosity LHC (HL-LHC) upgrade, ATLAS plans to use the MDT detector at the first-trigger level to improve the muon transverse momentum resolution and reduce the trigger rate. The new MDT trigger and readout system will have an output event rate of 1 MHz and a latency of 6 us at the first-level trigger. The signals from MDT tubes are first processed by an Amplifier/Shaper/Discriminator (ASD) ASIC, and the binary differential signals output by the ASDs are then router to the Time-to-Digital Converter (TDC) ASIC, where the arrival times of leading and trailing edges are digitized in a time bin of 0.78 ns which leads to an RMS timing error of 0.25 n...

  11. Structural, elastic, and electronic properties of recently discovered ternary silicide superconductor Li2IrSi3:An ab-initio study

    Institute of Scientific and Technical Information of China (English)

    M. A. Hadi; M. A. Alam; M. Roknuzzaman; M. T. Nasir; A. K. M. A. Islam; S. H. Naqib

    2015-01-01

    The structural, elastic, and electronic properties of the very recently discovered ternary silicide superconductor, Li2IrSi3, are calculated using an ab-initio technique. We adopt the plane-wave pseudopotential approach within the frame-work of the first-principles density functional theory (DFT) implemented by the CASTEP code. The calculated structural parameters show reasonable agreement with the experimental results. The elastic moduli of this interesting material are calculated for the first time. The electronic band structure and electronic energy density of states indicate the strong cova-lent Ir–Si and Si–Si bonding, which leads to the formation of the rigid structure of Li2IrSi3. Strong covalency gives rise to a high Debye temperature in this system. We discuss the theoretical results in detail in this paper.

  12. Structure enhancement methodology using theory and experiment: gas-phase molecular structures using a dynamic interaction between electron diffraction, molecular mechanics, and ab initio data.

    Science.gov (United States)

    Kafka, Graeme R; Masters, Sarah L; Rankin, David W H

    2007-07-01

    A new method of incorporating ab initio theoretical data dynamically into the gas-phase electron diffraction (GED) refinement process has been developed to aid the structure determination of large, sterically crowded molecules. This process involves calculating a set of differences between parameters that define the positions of peripheral atoms (usually hydrogen), as determined using molecular mechanics (MM), and those which use ab initio methods. The peripheral-atom positions are then updated continually during the GED refinement process, using MM, and the returned positions are modified using this set of differences to account for the differences between ab initio and MM methods, before being scaled back to the average parameters used to define them, as refined from experimental data. This allows the molecule to adopt a completely asymmetric structure if required, without being constrained by the MM parametrization, whereas the calculations can be performed on a practical time scale. The molecular structures of tri-tert-butylphosphine oxide and tri-tert-butylphosphine imide have been re-examined using this new technique, which we call SEMTEX (Structure Enhancement Methodology using Theory and EXperiment).

  13. HN2(2A') electronic manifold. I. A global ab initio study of first two states.

    Science.gov (United States)

    Mota, Vinícius C; Varandas, António J C

    2007-10-18

    A detailed ab initio multireference configuration interaction calculation with a standard aug-cc-pVTZ basis set is reported for the 1(2)A' and 2(2)A' states of the title system. The aim is to establish the dissociation scheme of all channels, while revealing the 2(2)A'/3(2)A' seam of conical intersections consistent with the crossings in the diatomic fragments. An ab initio mapping of linear NNH and T-shaped and linear NHN loci of conical intersections is also reported, jointly with a discussion of the topological features associated to a newly reported 2(2)A'/3(2)A' crossing seam.

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

    CERN Document Server

    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 ...

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

    Energy Technology Data Exchange (ETDEWEB)

    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}.

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

    CERN Document Server

    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.

  17. Modular Low-Heater-Power Cathode/Electron Gun Assembly for Microwave and Millimeter Wave Traveling Wave Tubes

    Science.gov (United States)

    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

  18. Ab initio many-electron study for the low-lying states of the alkali hydride cations in the adiabatic representation.

    Science.gov (United States)

    Yan, Lingling; Qu, Yizhi; Liu, Chunhua; Wang, Jianguo; Buenker, Robert J

    2012-03-28

    An ab initio multireference single- and double-excitation configuration interaction (CI) study is carried out for the ground and excited electronic states of alkali-hydride cations (LiH(+), NaH(+), KH(+), RbH(+), and CsH(+)). For all alkali-metal atoms, the first inner-shell and valence electrons (nine active electrons, three for Li) are considered explicitly in the ab initio self-consistent-field and CI calculations. The adiabatic potential energy curves, radial and rotational couplings are calculated and presented. Short-range (∼3 a.u.) potential wells produced by the excitation of the inner-shell electrons are found. The depths of the inner potential wells are much greater than those of the outer wells for the CsH(+) system. The computed spectroscopic constants for the long-range potential well of the 2 (2)Σ(+) state are very close to the available theoretical and experimental data. The electronic states of alkali-hydrogen cations are also compared with each other, it is found that the positions of the potential wells shift to larger internuclear distances gradually, and the depths of these potential wells become greater with increasing alkali-metal atomic number. The relationships between structures of the radial coupling matrix elements and the avoiding crossings of the potential curves are analyzed. From NaH(+) to CsH(+), radial coupling matrix elements display more and more complex structures due to the gradual decrease of energy separations for avoided crossings. Finally, the behavior of some rotational couplings is also shown.

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

    Energy Technology Data Exchange (ETDEWEB)

    Jaiganesh, G., E-mail: jaiganesh@igcar.gov.in; Jaya, S. Mathi [Materials Science Group, Indira Gandhi Centre for Atomic Research, Kalpakkam - 603102 (India)

    2015-06-24

    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.

  20. Nanoscale ab-initio calculations of optical and electronic properties of LaCrO{sub 3} in cubic and rhombohedral phases

    Energy Technology Data Exchange (ETDEWEB)

    Soltani, N. [Department of Physics (Materials and Electroceramics Laboratory), Ferdowsi University of Mashhad (Iran, Islamic Republic of); Hosseini, S.M., E-mail: sma_hosseini@yahoo.co [Department of Physics (Materials and Electroceramics Laboratory), Ferdowsi University of Mashhad (Iran, Islamic Republic of); Kompany, A. [Department of Physics (Materials and Electroceramics Laboratory), Ferdowsi University of Mashhad (Iran, Islamic Republic of)

    2009-11-15

    We report nanoscale ab-initio calculations of the linear optical and electronic properties of LaCrO{sub 3} in nonmagnetic cubic and rhombohedral phases using the full potential linear augmented plane wave (FP-LAPW) method. In this work the generalized gradient approximation is used for exchange-correlation potential. The dielectric tensor is derived within random-phase approximation. We present results for the band structure, density of states, imaginary and real parts of dielectric tensor, electron energy loss spectroscopy, sum rules, reflectivity, refractive index and extinction coefficient. The regions of transparent, absorption and reflection are discussed. We are not aware of any published experimental or theoretical data for these phases, so our calculations can be used to cover this lack of data for these phases.

  1. Electronic Transport Parameter of Carbon Nanotube Metal-Semiconductor On-Tube Heterojunction

    Directory of Open Access Journals (Sweden)

    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

  2. Minimizing Electron-Hole Recombination on TiO2 Sensitized with PbSe Quantum Dots: Time-Domain Ab Initio Analysis.

    Science.gov (United States)

    Long, Run; English, Niall J; Prezhdo, Oleg V

    2014-09-01

    TiO2 sensitized with quantum dots (QDs) gives efficient photovoltaic and photocatalytic systems due to high stability and large absorption cross sections of QDs and rapid photoinduced charge separation at the interface. The yields of the light-induced processes are limited by electron-hole recombination that also occurs at the interface. We combine ab initio nonadiabatic molecular dynamics with analytic theory to investigate the experimentally studied charge recombination at the PbSe QD-TiO2 interface. The time-domain atomistic simulation directly mimics the laser experiment and generates important details of the recombination mechanism. The process occurs due to coupling of the electronic subsystem to polar optical modes of the TiO2 surface. The inelastic electron-phonon scattering happens on a picosecond time scale, while the elastic scattering takes 40 fs. Counter to expectations, the donor-acceptor bonding strengthens at an elevated temperature. An analytic theory extends the simulation results to larger QDs and longer QD-TiO2 bridges. It shows that the electron-hole recombination rate decreases significantly for longer bridges and larger dots and that the main effect arises due to reduced donor-acceptor coupling rather than changes in the donor-acceptor energy gap. The study indicates that by varying QD size or ligands one can reduce charge losses while still maintaining efficient charge separation, providing design principles for optimizing solar cell design and increasing photon-to-electron conversion efficiencies.

  3. The '0.4 eV' shape resonance of electron scattering from mercury in a Franck Hertz tube

    Science.gov (United States)

    Nicoletopoulos, Peter

    2004-05-01

    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 analysed 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 this paper, the passage of electrons through the second grid to the anode region is analysed 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 estimated range of pressure underlying this kind of idealization is in good agreement with experiment. An explicit solution is obtained by constructing an analytic expression for the momentum transfer cross section of mercury using a recent theory of generalized Fano profiles for overlapping resonances. This solution is used in order to model successfully the formation of peaks at the threshold of anode current and at excitation potentials, and to explain the dependence of the observed profiles on the pressure and on the sign and magnitude of the potential across the detection cell.

  4. Optimizing electronic structure and quantum transport at the graphene-Si(111) interface: an ab initio density-functional study.

    Science.gov (United States)

    Tayran, Ceren; Zhu, Zhen; Baldoni, Matteo; Selli, Daniele; Seifert, Gotthard; Tománek, David

    2013-04-26

    We use ab initio density-functional calculations to determine the interaction of a graphene monolayer with the Si(111) surface. We find that graphene forms strong bonds to the bare substrate and accommodates the 12% lattice mismatch by forming a wavy structure consisting of free-standing conductive ridges that are connected by ribbon-shaped regions of graphene, which bond covalently to the substrate. We perform quantum transport calculations for different geometries to study changes in the transport properties of graphene introduced by the wavy structure and bonding to the Si substrate. Our results suggest that wavy graphene combines high mobility along the ridges with efficient carrier injection into Si in the contact regions.

  5. Ab initio transition dipole moments and potential energy curves for the low-lying electronic states of CaH

    Science.gov (United States)

    Shayesteh, Alireza; Alavi, S. Fatemeh; Rahman, Moloud; Gharib-Nezhad, Ehsan

    2017-01-01

    Ab initio potential energy curves have been calculated for the X2Σ+, A2Π, B2Σ+, 12Δ, E2Π and D2Σ+ states of CaH using the multi-reference configuration interaction method with large active space and basis sets. Transition dipole moments were calculated at Ca-H distances from 2.0 a0 to 14.0 a0, and excited state lifetimes were obtained. Our theoretical transition dipole moments can be combined with the available experimental data on the X2Σ+, A2Π and B2Σ+ states to calculate Einstein A coefficients for all rovibronic transitions of CaH appearing in solar and stellar spectra.

  6. Electronic structure of AlCrN films investigated using various photoelectron spectroscopies and ab initio calculations

    Science.gov (United States)

    Tatemizo, N.; Imada, S.; Miura, Y.; Yamane, H.; Tanaka, K.

    2017-03-01

    The valence band (VB) structures of wurtzite AlCrN (Cr concentration: 0-17.1%), which show optical absorption in the ultraviolet-visible-infrared light region, were investigated via photoelectron yield spectroscopy (PYS), x-ray/ultraviolet photoelectron spectroscopy (XPS/UPS), and ab initio density of states (DOS) calculations. An obvious photoelectron emission threshold was observed ~5.3 eV from the vacuum level for AlCrN, whereas no emission was observed for AlN in the PYS spectra. Comparisons of XPS and UPS VB spectra and the calculated DOS imply that Cr 3d states are formed both at the top of the VB and in the AlN gap. These data suggest that Cr doping could be a viable option to produce new materials with relevant energy band structures for solar photoelectric conversion.

  7. Vibrational Properties of Hydrogen-Bonded Systems Using the Multireference Generalization to the "On-the-Fly" Electronic Structure within Quantum Wavepacket ab Initio Molecular Dynamics (QWAIMD).

    Science.gov (United States)

    Li, Junjie; Li, Xiaohu; Iyengar, Srinivasan S

    2014-06-10

    We discuss a multiconfigurational treatment of the "on-the-fly" electronic structure within the quantum wavepacket ab initio molecular dynamics (QWAIMD) method for coupled treatment of quantum nuclear effects with electronic structural effects. Here, multiple single-particle electronic density matrices are simultaneously propagated with a quantum nuclear wavepacket and other classical nuclear degrees of freedom. The multiple density matrices are coupled through a nonorthogonal configuration interaction (NOCI) procedure to construct the instantaneous potential surface. An adaptive-mesh-guided set of basis functions composed of Gaussian primitives are used to simplify the electronic structure calculations. Specifically, with the replacement of the atom-centered basis functions positioned on the centers of the quantum-mechanically treated nuclei by a mesh-guided band of basis functions, the two-electron integrals used to compute the electronic structure potential surface become independent of the quantum nuclear variable and hence reusable along the entire Cartesian grid representing the quantum nuclear coordinates. This reduces the computational complexity involved in obtaining a potential surface and facilitates the interpretation of the individual density matrices as representative diabatic states. The parametric nuclear position dependence of the diabatic states is evaluated at the initial time-step using a Shannon-entropy-based sampling function that depends on an approximation to the quantum nuclear wavepacket and the potential surface. This development is meant as a precursor to an on-the-fly fully multireference electronic structure procedure embedded, on-the-fly, within a quantum nuclear dynamics formalism. We benchmark the current development by computing structural, dynamic, and spectroscopic features for a series of bihalide hydrogen-bonded systems: FHF(-), ClHCl(-), BrHBr(-), and BrHCl(-). We find that the donor-acceptor structural features are in good

  8. Adsorption of atomic oxygen, electron structure and elastic moduli of TiC(0 0 1) surface during its laser reconstruction: Ab initio study

    Energy Technology Data Exchange (ETDEWEB)

    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. photomultiplier tube

    CERN Multimedia

    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.

  10. photomultiplier tubes

    CERN Multimedia

    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.

  11. 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

    Energy Technology Data Exchange (ETDEWEB)

    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}.

  12. Ear Tubes

    Science.gov (United States)

    ... ENTCareers Marketplace Find an ENT Doctor Near You Ear Tubes Ear Tubes Patient Health Information News media ... and throat specialist) may be considered. What are ear tubes? Ear tubes are tiny cylinders placed through ...

  13. Electron collisions with sulfur compounds SO, SO{sub 2} and SO{sub 2}AB (A, B = Cl, F): various total cross sections

    Energy Technology Data Exchange (ETDEWEB)

    Joshipura, K N; Gangopadhyay, Sumona [Department of Physics, Sardar Patel University, Vallabh Vidyanagar 388 120 (India)], E-mail: knjoshipura@yahoo.com

    2008-11-14

    This paper reports our theoretical investigations into electron scattering with SO, SO{sub 2}, SO{sub 2}Cl{sub 2}, SO{sub 2}ClF and SO{sub 2}F{sub 2} in the energy range from the ionization threshold to 2000 eV. The present studies are prompted by the occurrence and applications of these molecular species in atmospheric and astrophysical systems, together with a paucity of data for SO and SO{sub 2}AB (A, B = Cl, F) species. Complex model potential calculations are carried out to find total elastic as well as inelastic cross sections, and ionization cross sections are retrieved from inelastic cross sections in a semi-empirical approximation. Comparisons with other data are made and discussed.

  14. Optimisation of the Read-out Electronics of Muon Drift-Tube Chambers for Very High Background Rates at HL-LHC and Future Colliders

    CERN Document Server

    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...

  15. Study of Various Photomultiplier Tubes with Muon Beams And Cerenkov Light Produced in Electron Showers

    CERN Document Server

    Chatrchyan, Serguei; Sirunyan, Albert M; Mossolov, Vladimir; Shumeiko, Nikolai; De Wolf, Eddi A; Ochesanu, Silvia; Roland, Benoit; Van Haevermaet, Hans; Van Mechelen, Pierre; Blyweert, Stijn; Damgov, Jordan; Dimitrov, Lubomir; Genchev, Vladimir; Piperov, Stefan; Vankov, Ivan; Roinishvili, Vladimir; Borras, Kerstin; Campbell, Alan; Jung, Hannes; Katkov, Igor; Knutsson, Albert; Sen, Niladri; Panagiotis, K; Panagiotou, Apostolos; Theodoros, M; Aranyi, Attila; Bencze, Gyorgy; Boldizsar, Laszlo; Horvath, David; Vesztergombi, Gyorgy; Bansal, Sunil; Beri, Suman Bala; Jindal, Monika; Kaur, Manjit; Kohli, Jatinder Mohan; Mehta, Manuk Zubin; Nishu, Nishu; Saini, Lovedeep Kaur; Singh, Amandeep; Singh, Jas Bir; Aziz, Tariq; Gurtu, Atul; Maity, Manas; Majumder, Devdatta; Majumder, Gobinda; Mazumdar, Kajari; Saha, Anirban; Sudhakar, Katta; Banerjee, Sunanda; Dugad, Shashikant; Mondal, Naba Kumar; Arfaei, Hessamaddin; Bakhshiansohi, Hamed; Mohammadi Najafabadi, Mojtaba; Paktinat Mehdiabadi, Saeid; Penzo, Aldo; Bunin, Pavel; Finger, Miroslav; Finger, Miroslav; Golutvin, Igor; Smirnov, Vitaly; Vishnevskiy, Alexander; Volodko, Anton; Zarubin, Anatoli; Andreev, Yuri; Kirsanov, Mikhail; Pashenkov, Anatoli; Toropin, Alexander; Troitsky, Sergey; Epshteyn, Vladimir; Gavrilov, Vladimir; Ilina, N; Kaftanov, Vitali; Kossov, Mikhail; Krokhotin, Andrey; Kuleshov, Sergey; Oulianov, Alexei; Safronov, Grigory; Semenov, Sergey; Shreyber, Irina; Stolin, Viatcheslav; Vlasov, Evgueni; Zhokin, Alexander; Demianov, A; Ershov, Alexander; Gribushin, Andrey; Klyukhin, Vyacheslav; Kodolova, Olga; Lokhtin, Igor; Obraztsov, Stepan; Petrushanko, Sergey; Proskuryakov, Alexander; Sarycheva, Ludmila; Savrin, Viktor; Vardanyan, Irina; Dremin, Igor; Kirakosyan, Martin; Konovalova, Nina; Vinogradov, Alexey; Krychkine, Victor; Petrov, Vladimir; Ryutin, Roman; Slabospitsky, Sergey; Sobol, Andrei; Sytine, Alexandre; Tourtchanovitch, Leonid; Volkov, Alexey; Adiguzel, Aytul; Bakirci, Mustafa Numan; Cerci, Salim; Dumanoglu, Isa; Eskut, Eda; Girgis, Semiray; Gurpinar, Emine; Karaman, Tugba; Kayis Topaksu, Aysel; Kurt, Pelin; Onengut, G; Ozdemir, Kadri; Ozturk, Sertac; Polatoz, A; Sogut, Kenan; Tali, Bayram; Topakli, Huseyin; Uzun, Dilber; Aliev, Takhmasib; Deniz, Muhammed; Guler, Ali Murat; Ocalan, Kadir; Serin, Meltem; Sever, Ramazan; Yildirim, Eda; Zeyrek, Mehmet; Deliomeroglu, Mehmet; Gulmez, E; Halu, Arda; Isildak, Bora; Kaya, Mithat; Kaya, Ozlem; Ozbek, M; Sonmez, Nasuf; Levchuk, Leonid; Sorokin, Pavel; Clough, Andrew; Hazen, Eric; Heering, Arjan Hendrix; Heister, Arno; John, J. St; Lawson, Philip; Lazic, Dragoslav; Rohlf, James; Sulak, Lawrence; Wu, Shouxiang; Avetisyan, Aram; Chou, John Paul; Esen, Selda; Kukartsev, Gennadiy; Landsberg, Greg; Narain, Meenakshi; Nguyen, N; Tsang, Ka Vang; Gary, J William; Liu, Feng; Nguyen, Harold; Sturdy, Jared; Winn, Dave; Banerjee, Sudeshna; Bhat, Pushpalatha C; Binkley, Morris; Chlebana, Frank; Churin, Igor; Cihangir, Selcuk; Crawford, Matt; Dagenhart, William; Demarteau, Marcel; Derylo, Greg; Dykstra, David; Eartly, David P; Elias, John E; Elvira, Victor Daniel; Freeman, Jim; Green, Dan; Hahn, Adrienne; Hanlon, Jack; Harris, Robert M; Kousouris, Konstantinos; Kunori, Shuichi; Limon, Peter; Newman-Holmes, Catherine; Sharma, Seema; Spalding, William J; Vidal, Richard; Whitmore, Juliana; Wu, Weimin; Ceron, Cristobal; Gaultney, Vanessa; Lebolo, Luis Miguel; Linn, Stephan; Markowitz, Pete; Martinez, German; Bertoldi, Maurizio; Gleyzer, Sergei V; Haas, Jeff; Hagopian, Sharon; Hagopian, Vasken; Jenkins, Merrill; Sekmen, Sezen; Baarmand, Marc M; Mermerkaya, Hamit; Ralich, Robert; Vodopiyanov, Igor; Garcia-Solis, Edmundo Javier; Akgun, Ugur; Albayrak, Elif Asli; Bilki, Burak; Cankocak, Kerem; Clarida, Warren; Duru, Firdevs; McCliment, Edward; Merlo, Jean-Pierre; Mestvirishvili, Alexi; Moeller, Anthony; Nachtman, Jane; Norbeck, Edwin; Onel, Yasar; Ozok, Ferhat; Schmidt, Ianos; Sen, Sercan; Yetkin, Taylan; Yi, Kai; Grachov, Oleg; Murray, Michael; Wood, Jeffrey Scott; Baden, Drew; Boutemeur, Madjid; Eno, Sarah Catherine; Ferencek, Dinko; Hadley, Nicholas John; Kellogg, Richard G; Kirn, Malina; Rossato, Kenneth; Rumerio, Paolo; Santanastasio, Francesco; Skuja, Andris; Temple, Jeffrey; Tonjes, Marguerite; Ton-war, S.C; Twedt, Elizabeth; Cole, Perrie; Cushman, Priscilla; Dudero, Phillip Russell; Klapoetke, Kevin; Mans, Jeremy; Cremaldi, Lucien Marcus; Godang, Romulus; Kroeger, Rob; Rahmat, Rahmat; Sanders, David A; Anastassov, Anton; Ofierzynski, Radoslaw Adrian; Pozdnyakov, Andrey; Velasco, Mayda; Won, Steven; Karmgard, Daniel John; Ruchti, Randy; Warchol, Jadwiga; Ziegler, Jill; Adam, Nadia; Berry, Edmund; Gerbaudo, Davide; Halyo, Valerie; Hunt, Adam; Jones, John; Laird, Edward; Lopes Pegna, David; Marlow, Daniel; Medvedeva, Tatiana; Mooney, Michael; Olsen, James; Tully, Christopher; Werner, Jeremy Scott; Zuranski, Andrzej; Barnes, Virgil E; Laasanen, Alvin T; Sedov, Alexey; Bodek, Arie; Chung, Yeon Sei; de Barbaro, Pawel; Garcia-Bellido, Aran; Han, Jiyeon; Harel, Amnon; Miner, Daniel Carl; Vishnevskiy, Dmitry; Zielinski, Marek; Bhatti, Anwar; Goulianos, Konstantin; Yan, Ming; Gurrola, Alfredo; Kamon, Teruki; Sengupta, Sinjini; Toback, David; Weinberger, Michael; Akchurin, Nural; Jeong, Chiyoung; Lee, Sang Joon; Popescu, Sorina; Roh, Youn; Sill, Alan; Volobouev, Igor; Wigmans, Richard; Yazgan, Efe

    2010-01-01

    The PMTs of the CMS Hadron Forward calorimeter were found to generate a large size signal when their windows were traversed by energetic charged particles. This signal, which is due to Cerenkov light production at the PMT window, could interfere with the calorimeter signal and mislead the measurements. In order to find a viable solution to this problem, the response of four different types of PMTs to muons traversing their windows at different orientations is measured at the H2 beam-line at CERN. Certain kinds of PMTs with thinner windows show significantly lower response to direct muon incidence. For the four anode PMT, a simple and powerful algorithm to identify such events and recover the PMT signal using the signals of the quadrants without window hits is also presented. For the measurement of PMT responses to Cerenkov light, the Hadron Forward calorimeter signal was mimicked by two different setups in electron beams and the PMT performances were compared with each other. Superior performance of particula...

  16. The electronic character of PTCDA thin films in comparison to other perylene-based organic semi-conductors: ab initio-, TD-DFT and semi-empirical computations of the opto-electronic properties of large aggregates.

    Science.gov (United States)

    Bellinger, Daniel; Pflaum, Jens; Brüning, Christoph; Engel, Volker; Engels, Bernd

    2017-01-18

    Perylene-based compounds are promising materials for opto-electronic thin film devices but despite intense investigations, important details of their electronic structure are still under debate. For perylene-3,4,9,10-tetracarboxylic dianhydrid (PTCDA), the theoretical models predict a different relative energetic order of Frenkel and Charge Transfer (CT) states. Additionally, while one model indicates strong differences between PTCDA on one hand and other perylene-based compounds on the other, recent ab initio computations indicate electronic properties of all perylene-based compounds to resemble each other. Finally, the models disagree about the amount of mixing between CT and Frenkel states. Definitive answers to these questions are difficult because the approaches use various approximations. Up to date, the ab initio based methods employ rather small model systems and neglect environmental effects. In the present work, we improve our former approach by analyzing the effects of the various simplifications. In more detail, we increase the size of the model systems, include environmental effects and investigate the influence of exciton-phonon couplings on the absorption spectrum. The computations for larger aggregates were performed with the ZINDO/S approach, because benchmark computations show that it provides accurate vertical excitation energies for Frenkel, as well as CT states.

  17. Ab initio study on the electronic states and laser cooling of AlCl and AlBr

    Science.gov (United States)

    Rong, Yang; Bin, Tang; Tao, Gao

    2016-04-01

    We investigate whether AlCl and AlBr are promising candidates for laser cooling. We report new ab initio calculations on the ground state X1Σ+ and two low-lying states (A1Π and a3Π) of AlCl and AlBr. The calculated spectroscopic constants show good agreement with available theoretical and experimental results. We also obtain the permanent dipole moments (PDMs) curve at multi-reference configuration interaction (MRCI) level of theory. The transition properties of A1Π and a3Π states are predicted, including the transition dipole moments (TDMs), Franck-Condon factors (FCFs), radiative times and radiative width. The calculated radiative lifetimes are of the order of a nanosecond, implying that they are sufficiently short for rapid laser cooling. Both AlCl and AlBr have highly diagonally distributed FCFs which are crucial requirement for molecular laser cooling. The results demonstrate the feasibility of laser cooling AlCl and AlBr, and we propose laser cooling schemes for AlCl and AlBr.

  18. The evolution of the structural, vibrational and electronic properties of the cyclic ethers - on ring size. An ab initio study

    Science.gov (United States)

    Ford, Thomas A.

    2014-09-01

    The molecular structures, vibrational spectra and atomic charges of the alicyclic ethers containing from two to five carbon atoms have been determined by means of ab initio calculations, at the level of second order Møller-Plesset perturbation theory and using Dunning's augmented correlation-consistent polarized valence triple-zeta basis set. Two isomers of the oxetane, tetrahydrofuran and tetrahydropyran molecules have been identified and their relative energies determined. Structural properties, such as the COC bond angles and the CH bond lengths, are found to increase steadily with increasing ring size and with decreasing ionization energy. The mean CH2 stretching and bending wavenumbers exhibit the reverse behaviour, while the mean wavenumbers of the CH2 wagging and twisting modes follow the same trend as the structural features. The ring mode wavenumbers vary in a less regular way. The charges of the oxygen, α-carbon and axial and equatorial α- and β-hydrogen atoms also do not show systematic dependences on ring size or ionization energy. The trends in the values of these properties have been rationalized.

  19. An ab initio study of the low-lying electronic states of YO2 and Franck-Condon simulation of the first photodetachment band of YO2(-).

    Science.gov (United States)

    Lee, Edmond P F; Dyke, John M; Mok, Daniel K W; Chau, Foo-tim

    2008-05-15

    A variety of density functional theory and ab initio methods, including B3LYP, B98, BP86, CASSCF, CASSCF/RS2, CASSCF/MRCI, BD, BD(T), and CCSD(T), with ECP basis sets of up to the quintuple-zeta quality for Y, have been employed to study the X(2)B2 state of YO2 and the X(1)A1 state of YO2(-). Providing that the Y 4s(2)4p(6) outer-core electrons are included in the correlation treatment, the RCCSD(T) method gives the most consistent results and is concluded to be the most reliable and practical computational method for YO2 and YO2(-). In addition, RCCSD(T) potential energy functions (PEFs) of the X(2)B2 state of YO2 and the X(1)A1 state of YO2(-) were computed, employing the ECP28MDF_aug-cc-pwCVTZ and aug-cc-pVTZ basis sets for Y and O, respectively. Franck-Condon factors, which include allowance for Duschinsky rotation and anharmonicity, were calculated using the computed RCCSD(T) PEFs and were used to simulate the first photodetachment band of YO2(-). The simulated spectrum matches very well with the corresponding experimental 355 nm photodetachment spectrum of Wu, H.; Wang, L.-S. J. Phys. Chem. A 1998, 102, 9129, confirming the reliability of the RCCSD(T) PEFs used. Further calculations on low-lying electronic states of YO2 gave T(e)'s and T(vert)'s of the A(2)A1, B(2)B1, and C(2)A2 states of YO2, as well as EAs and VDEs to these states from the X(1)A1 state of YO2(-). On the basis of the ab initio VDEs obtained in the present study, previous assignments of the second and third photodetachment bands of YO2(-) have been revised.

  20. 0.22 THz wideband sheet electron beam traveling wave tube amplifier: Cold test measurements and beam wave interaction analysis

    Energy Technology Data Exchange (ETDEWEB)

    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

  1. Ab initio study of the structural, thermodynamic and electronic properties of the Cu{sub 10}In{sub 7} intermetallic phase

    Energy Technology Data Exchange (ETDEWEB)

    Ramos de Debiaggi, S., E-mail: sbramos@yahoo.com [Facultad de Ingenieria, Universidad Nacional del Comahue, Buenos Aires 1400, (8300) Neuquen (Argentina); CONICET (Argentina); Cabeza, G.F. [CONICET (Argentina); Dpto. de Fisica, Universidad Nacional del Sur, Bahia Blanca (Argentina); Toro, C. Deluque [Facultad de Ingenieria, Universidad Nacional del Comahue, Buenos Aires 1400, (8300) Neuquen (Argentina); Monti, A.M. [CNEA e Instituto Sabato (Univ. Nac. de San Martin/CNEA), Centro Atomico Constituyentes, Avda. General Paz 1499, B1650KNA, San Martin, Buenos Aires (Argentina); Sommadossi, S. [Facultad de Ingenieria, Universidad Nacional del Comahue, Buenos Aires 1400, (8300) Neuquen (Argentina); CONICET (Argentina); Guillermet, A. Fernandez [CONICET (Argentina); Centro Atomico Bariloche e Instituto Balseiro, Avda. Bustillo 9500, (8400) Bariloche (Argentina)

    2011-02-17

    Research highlights: > Cu{sub 10}In{sub 7} and Cu{sub 11}In{sub 9} are thermodynamically stable with respect to elements at 0 K. > Cu{sub 10}In{sub 7} phase is more stable than the modelled Cu{sub 11}In{sub 9} compound by only 0.92 kJ/mol. > The present ab initio results reproduce very well the available structural data. > Similar DOS for both phases, the most prominent bonding band comes from Cu-d states. > Enhanced relative thermodynamic stability is predicted for phases with 40-45 at.% In. - Abstract: The physico-chemical properties of the intermetallic phases in the Cu-In system have been a matter of considerable theoretical and experimental interest in connection with, i.a., the application of In-Sn alloys as lead-free micro-soldering alloys. Recently, a new binary compound with the chemical formula Cu{sub 10}In{sub 7} has been detected in a study of the {eta}-phase field. The structure of the Cu{sub 10}In{sub 7} phase has been determined as closely related to that of the Cu{sub 11}In{sub 9} compound occurring in the phase diagram, but no experimental or theoretical information on its electronic structure, thermodynamic and equation-of-state properties has yet been reported. In the present work we report the lattice parameters, bulk modulus, energy of formation from the constituent elements and the electronic structure of the new phase, calculated by applying an ab initio density-functional-theory method. Our calculation technique uses the projector augmented wave potentials and the exchange-correlation functions of Perdew and Wang in the generalized gradient approximation. The present results for the Cu{sub 10}In{sub 7} phase are compared with the experimental data available, and with the trends in structural and thermodynamic properties emerging from ab initio calculations also performed in the present study for various structurally related and neighboring compounds in the Cu-In phase diagram, viz., the ideal B8{sub 2}-Cu{sub 2}In, B8{sub 1}-CuIn, B8{sub 2

  2. Ab Initio Prediction of the Structural, Electronic, Elastic, and Thermoelectric Properties of Half-Heusler Ternary Compounds TiIrX (X = As and Sb)

    Science.gov (United States)

    Chibani, S.; Arbouche, O.; Zemouli, M.; Amara, K.; Benallou, Y.; Azzaz, Y.; Belgoumène, B.; Bentayeb, A.; Ameri, M.

    2017-08-01

    The structural, electronic, elastic, and thermoelectric properties of TiIrX (X = As and Sb) half-Heusler compounds with 18 valence electrons were studied using density functional theory. The generalized gradient approximation of Perdew-Burke and Ernzerhof used for calculation of the structural parameters and elastic properties of TiIrAs and TiIrSb denotes that the computed lattice constants were in excellent agreement with the available experimental data and previous theoretical works. Furthermore, the calculated elastic constants for both compounds satisfy the Born criteria indicating their mechanical stabilities. The modified Becke-Johnson potential (TB-mBJ) was used to provide a better description of the electronic structures, which indicate that both compounds are narrow-gap semiconductors. Additionally, the investigations of thermoelectric performance were carried out using the results of ab initio band-structure calculations and the semi-classical Boltzmann theory within the constant relaxation time approximations. The predicted values of the figure of merit ZT e are close to unity at room temperature. This reveals that TiIrAs and TiIrSb compounds are excellent candidates for practical applications in the thermoelectric devices.

  3. Electronic Structure of Semiconducting and Metallic Tubes in TiO2/Carbon Nanotube Heterojunctions: Density Functional Theory Calculations.

    Science.gov (United States)

    Long, Run

    2013-04-18

    The electronic structure of the TiO2(110) surface interfaced with both a semiconducting and metallic carbon nanotube (CNT) was investigated by density functional theory. Our simulations rationalized visible light photocatalytic activity of CNT/TiO2 hybrid materials higher than that under ultraviolent irradiation and showed that the photoactivity of a semiconducting CNT decorating TiO2 is better than that of the metallic CNT/TiO2 system due to efficient charge separation across the interface. This suggests that semiconducting CNT/TiO2 could be a potential photovoltaic material. In contrast, strong interaction between a metallic CNT and TiO2 leads to large charge transfer. Such charge transfer reduces the built-in potential, in turn resulting in inefficient charge separation. Functionalizing the metallic CNT with a small platinum cluster can increase the built-in potential and drive charge separation. These observations indicate that the CNT/TiO2 interface can be a potential photovoltaic material by a metal cluster decorating a CNT despite a real tube being composed of the mixture of metallic and semiconducting CNTs.

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

    Science.gov (United States)

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

    2017-04-01

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

  5. Quantum Dynamics and Spectroscopy of Ab Initio Liquid Water: The Interplay of Nuclear and Electronic Quantum Effects.

    Science.gov (United States)

    Marsalek, Ondrej; Markland, Thomas E

    2017-03-22

    Understanding the reactivity and spectroscopy of aqueous solutions at the atomistic level is crucial for the elucidation and design of chemical processes. However, the simulation of these systems requires addressing the formidable challenges of treating the quantum nature of both the electrons and nuclei. Exploiting our recently developed methods that provide acceleration by up to 2 orders of magnitude, we combine path integral simulations with on-the-fly evaluation of the electronic structure at the hybrid density functional theory level to capture the interplay between nuclear quantum effects and the electronic surface. Here we show that this combination provides accurate structure and dynamics, including the full infrared and Raman spectra of liquid water. This allows us to demonstrate and explain the failings of lower-level density functionals for dynamics and vibrational spectroscopy when the nuclei are treated quantum mechanically. These insights thus provide a foundation for the reliable investigation of spectroscopy and reactivity in aqueous environments.

  6. Ab initio electronic circular dichroism of fullerenes, single-walled carbon nanotubes, and ligand-protected metal nanoparticles.

    Science.gov (United States)

    Noguez, Cecilia; Hidalgo, Francisco

    2014-09-01

    The versatility and applicability of a time-perturbed density functional method implemented within the SIESTA program package to calculate electronic circular dichroism of diverse nanoparticles is discussed. Results for nanostructures, such as fullerenes, single-wall carbon nanotubes, as well as metallic nanoparticles composed of up to hundreds of atoms were examined by comparison with previously reported experimental and theoretical results. In all cases, the calculated electronic circular dichroism shows very good consistency with other calculations, and a remarkable agreement with experiments. It is concluded that such a high-level method provides theoretical support for the quantification, understanding, and prediction of chirality and its measurement in nanostructures. It is expected that this information would be useful to motivate further experimental studies and interpretation of optical activity in terms of electronic circular dichroism in novel nanostructures. © 2014 Wiley Periodicals, Inc.

  7. Ab initio investigation of the effect of pressure on the structure and electronic properties of alkali metal oxides and peroxides

    Science.gov (United States)

    Aleinikova, M. V.; Zhuravlev, Yu. N.; Korabelnikov, D. V.

    2012-10-01

    Within the framework of a gradient approximation of the all-electron density functional theory (DFT), using a linear combination of atomic orbitals of the CRYSTAL09 software package, the structural and electronic properties of lithium, sodium, and potassium oxides and peroxides are investigated under hydrostatic conditions in the range of pressures from -3 to 15 GPa. The crystal structure parameters are determined, the band structure, densities of state (DOSs), atomic charges, and overlap populations are calculated, and their dependence on pressure is established. The energy band gap is shown to increase with pressure.

  8. Ab initio calculations of the elastic, electronic,optical, and vibrational properties of PdGa compound under pressure

    Institute of Scientific and Technical Information of China (English)

    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.

  9. Remembering AB

    Science.gov (United States)

    Belyayev, S. T.

    2013-06-01

    In 1947 I became a second-year student at Moscow State University's Physics and Engineering Department, where a part of the week's classes were taught at base organizations. Our group's base was the future Kurchatov Institute, at that time known as the mysterious "Laboratory N^circ 2," and later as LIPAN. REFID="9789814436571_0004FN001">. Besides group lectures and practical work at the experimental laboratories, we also had access to the general seminars which Igor Vasilyevich Kurchatov tried to hold, with Leonid Vasilyevich Groshev filling in when he was absent. At the seminar, theorists spoke as welcome co-presenters and commentators. In 1949 I felt ready to approach A. B. Migdal to ask if I could transfer to his theoretical sector. In response, he suggested a number of simple qualitative problems, which I then successfully solved. (Incidentally, AB used the very same "introductory problems" for screening many generations of students.) So I wound up among AB's students. From 1952 on (for 10 years) I also served as an employee of the Migdal Sector. My memoirs here are mainly inspired by these years of constant communication with AB. After my departure for Novosibirsk in 1962, although our meetings still took place, they became occasional....

  10. Experimental otitis media with effusion induced by electron beam irradiation to pharyngeal orifice of auditory tube in guinea pig. A preliminary report

    Energy Technology Data Exchange (ETDEWEB)

    Kokubu, Michiyo; Amatsu, Mutsuo (Kobe Univ. (Japan). School of Medicine)

    1984-04-01

    The purpose of the present study was to obtain a more natural tubal insufficiency than that obtained by the conventional methods to clarify the middle ear pathology associated with tubal dysfunction. For this purpose, the pharyngeal orifice of the auditory tube in the guinea pigs was irradiated with electron beam with a dose of 2,000 rad following the preliminary experiments to determine the appropriate dose. The guinea pigs with intact drum and normal Pryer reflex were used for the present experiment series. A specially devised apparatus was used for avoiding the dipersing beam. Histopathological changes of the middle ear and auditory tube were observed in a series of single specimen with H-E staining 1, 2, 3, 6, 12 months after irradiation. In this study, middle ear with effusion was used to clarify the dynamic process of the pathological changes between the auditory tube and the middle ear. In summary, the present study revealed that the electron beam irradiation to the pharyngeal orifice caused various grades of otitis media with effusion which could be classified into three groups. Of these groups 1) and 2), 3) were likely to be corresponding with so-called serous and purulent otitis media with effusion in human respectively. Infection due to the malfunction caused by the epithelial damage of the auditory tube was an important promoting factor to change the serous type effusion for the purulent type effusion.

  11. Local versus global electronic properties of chalcopyrite alloys: X-ray absorption spectroscopy and ab initio calculations

    Science.gov (United States)

    Sarmiento-Pérez, Rafael; Botti, Silvana; Schnohr, Claudia S.; Lauermann, Iver; Rubio, Angel; Johnson, Benjamin

    2014-09-01

    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.

  12. Local versus global electronic properties of chalcopyrite alloys: X-ray absorption spectroscopy and ab initio calculations

    Energy Technology Data Exchange (ETDEWEB)

    Sarmiento-Pérez, Rafael; Botti, Silvana, E-mail: silvana.botti@univ-lyon1.fr [Institut Lumière Matière and ETSF, UMR5306 Université Lyon 1-CNRS, Université de Lyon, F-69622 Villeurbanne Cedex (France); Schnohr, Claudia S., E-mail: c.schnohr@uni-jena.de [Institut für Festkörperphysik, Friedrich-Schiller-Universität Jena, Max-Wien-Platz 1, 07743 Jena (Germany); Lauermann, Iver [Helmholtz-Zentrum Berlin für Materialien und Energie, Hahn-Meitner Platz 1, 14109 Berlin (Germany); Rubio, Angel [Nano-Bio Spectroscopy Group and ETSF Scientific Development Centre, Departamento de Física de Materiales, Centro de Física de Materiales CSIC-MPC and DIPC, Universidad del País Vasco UPV/EHU, Avenida de Tolosa 72, E-20018 San Sebastián (Spain); Fritz Haber Institute, Max Planck Society, Faradayweg 4-6, 14195 Berlin (Germany); Johnson, Benjamin, E-mail: benjamin.johnson@alumni.tu-berlin.de [Fritz Haber Institute, Max Planck Society, Faradayweg 4-6, 14195 Berlin (Germany)

    2014-09-07

    Element-specific unoccupied electronic states of Cu(In, Ga)S{sub 2} 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. Ab Initio evaluation of electron transport properties of Pt, Rh, Ir, and Pd nanowires for advanced interconnect applications

    Science.gov (United States)

    Lanzillo, Nicholas A.

    2017-05-01

    The electronic and structural properties of nanowires composed of either Pt, Ir, Rh, or Pd are calculated using density functional theory and a non-equilibrium Green's function scattering approach. The results for these nanowires are compared with Cu nanowires of comparable dimensions and evaluated for potential use in interconnect technology applications. The cohesive energies of the Pt, Rh and Ir nanowires are found to be stronger than the corresponding value for bulk Cu, indicating superior structural integrity and resistance to electromigration relative to Cu. Several of the nanowires considered are found to exhibit larger values of ballistic conductance relative to Cu, with maximum conductance occurring along the [110] crystallographic direction. Electron scattering at some representative twin grain boundaries is evaluated and an empirical resistivity model is used to quantitatively estimate the impact of grain size on total resistivity.

  14. Ab initio study of the structural and electronic properties of the complex structures of RuO 2

    Science.gov (United States)

    Benyahia, K.; Nabi, Z.; Tadjer, A.; Khalfi, A.

    2003-11-01

    We have studied structural and electronic properties of RuO 2 in the two complex structures (rutile and orthorhombic) by means of accurate first principle total energy calculations using the full potential linearized augmented plane wave (FP-LAPW). The calculations are presented within the local-density approximation and the generalized gradient approximation. The orthorhombic (CaCl 2-type Pnnm) structure is just a deformation of the rutile (P4 2/mnm). Until now, considerable work has been performed on the rutile structure; however, no work has been performed on the orthorhombic structure. The structural properties are in good agreement with experiment. Our calculations of the electronic properties have been compared with experiment and previous calculations and a good agreement is found.

  15. Ab initio study of the structural and electronic properties of the complex structures of RuO{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Benyahia, K.; Nabi, Z.; Tadjer, A.; Khalfi, A

    2003-11-01

    We have studied structural and electronic properties of RuO{sub 2} in the two complex structures (rutile and orthorhombic) by means of accurate first principle total energy calculations using the full potential linearized augmented plane wave (FP-LAPW). The calculations are presented within the local-density approximation and the generalized gradient approximation. The orthorhombic (CaCl{sub 2}-type Pnnm) structure is just a deformation of the rutile (P4{sub 2}/mnm). Until now, considerable work has been performed on the rutile structure; however, no work has been performed on the orthorhombic structure. The structural properties are in good agreement with experiment. Our calculations of the electronic properties have been compared with experiment and previous calculations and a good agreement is found.

  16. Electronic and optical properties of a metal-organic framework with ab initio many-body perturbation theory

    Science.gov (United States)

    Berland, Kristian; Lee, Kyuho; Sharifzadeh, Sahar; Neaton, Jeffrey B.

    2015-03-01

    With their unprecedented surface area, and their structural and chemical tunability, metal-organic frameworks (MOFs) are being thoroughly explored for applications related to gas storage. Less studied are their electronic, excited-state, and optical properties. Here we explored such properties of Mg-MOF-74 using a combination of density functional theory (DFT) and many-body perturbation theory (MBPT) within the GW approximation and the Bethe-Salpeter equation (BSE) approach. The near-gap electronic conduction states were found to fall into two distinct categories: molecular-like and 1d-dispersive. Further, using the BSE approach, we predict a strongly anisotropic absorption spectrum, which we link to the nature of its strongly-bound excitons. Our calculations are found to be in good agreement with experimental absorption spectra, validating our theoretical approach. This work is supported by Chalmers Area of Advance: Materials, Vetenskapsradet, DOE, and computational resources provided by NERSC.

  17. Ab initio study of structural, mechanical, thermal and electronic properties of perovskites Sr(Li,Pd)H3

    Science.gov (United States)

    Benlamari, S.; Amara Korba, S.; Lakel, S.; Meradji, H.; Ghemid, S.; El Haj Hassan, F.

    2016-01-01

    The structural, elastic, thermal and electronic properties of perovskite hydrides SrLiH3 and SrPdH3 have been investigated using the all-electron full-potential linear augmented plane wave (FP-LAPW) method based on the density functional theory (DFT). 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 present results are in good agreement with available theoretical and experimental data. The three independent elastic constants (C11, C12 and C44) are also reported. From electronic band structure and density of states (DOSs), it is found that SrLiH3 is an insulator characterized by an indirect gap of 3.48 eV, while SrPdH3 is metallic with a calculated DOSs at Fermi energy of 0.745 states/eV-unit cell. Poisson’s ratio (σ), Young’s modulus (E), shear modulus (G), anisotropy factor (A), average sound velocities (vm) and density (ρ) of these compounds are also estimated for the first time. The Debye temperature is deduced from the average sound velocity. Variation of elastic constants and bulk modulus of these compounds as a function of pressure is also reported. Pressure and thermal effects on some macroscopic properties are predicted using the quasi-harmonic Debye model.

  18. Ab initio calculations for structural, electronic and magnetic behaviors of nitrogenized monolayer graphene decorated with 5d transition metal atoms

    Science.gov (United States)

    Rafique, Muhammad; Shuai, Yong; Xu, Meng; Zhang, Guohua; Guo, Yanming

    2017-09-01

    Graphene-based magnetic materials have revealed great potential for developing high-performance electronic units at sub-nanometer such as spintronic data storage devices. However, a significant ferromagnetism behavior and ample band gap in the electronic structure of graphene is required before it can be used for actual engineering applications. Based on first-principles calculations, here we demonstrate the structural, electronic and magnetic behaviors of 5d transition metal (TM) atom-substituted nitrogenized monolayer graphene. We find that, during TMN(3)4 cluster-substitution, tight bonding occurs between impurity atoms and graphene with significant binding energies. Charge transfer occurs from graphene layer to the TMN(3)4 clusters. Interestingly, PtN3, TaN4 and ReN4 cluster-doped graphene structures exhibit dilute magnetic semiconductor behavior with 1.00 μB, 1.04 μB and 1.05 μB magnetic moments, respectively. While, OsN4 and PtN4 cluster-doped structures display nonmagnetic direct band gap semiconductor behavior. Remaining, TMN(3)4 cluster-doped graphene complexes exhibit half metal properties. Detailed analysis of density of states (DOS) plots indicate that d orbitals of TM atoms should be responsible for arising magnetic moments in graphene. Given results pave a new route for potential applications of dilute magnetic semiconductors and half-metals in spintronic devices by employing TMN(3)4 cluster-doped graphene complexes.

  19. Chlorine doping reduces electron-hole recombination in lead iodide perovskites: time-domain ab initio analysis.

    Science.gov (United States)

    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.

  20. The gas-phase molecular structure of 1,1-diethynylsilacyclobutane as determined by means of electron diffraction and ab initio calculations

    Science.gov (United States)

    Dakkouri, Marwan; Grosser, Martin

    2002-06-01

    As a continuation of our systematic investigation of the effect of substituents on the ring geometry and dynamics in silacyclobutanes and in order to explore the role of the silicon atom as a mediator for electronic interactions between the attached fragments, we studied the molecular structure of 1,1-diethynylsilacyclobutane (DESCB) by means of gas-phase electron diffraction and ab initio calculations. The structural refinement of the electron diffraction data yielded the following bond lengths (ra) and bond angles (uncertainties are 3σ): r(Si-C)=1.874(2) Å,r(Si-Ctbnd)=1.817(1) Å,r(-Ctbnd C-)=1.209(1)Å,r(C-C)=1.563(2)Å, ∠(C-Si-C)=79.2(6)°, ∠(tbnd C-Si-Ctbnd)=106.5(6)°. The geminal Si-Ctbnd C moieties were found to be bent outwards by 3.1(15)° and the puckering angle was determined to be 30.0(15)°. The evidently short Si-Ctbnd bond length, which was also reproduced by the ab initio calculations, could be rationalized as being the consequence of the electronic interaction between the outer π charges of the triple bond and the 3pπ orbitals at the silicon atom. It is also likely that the conjugation of the geminal ethynyl groups leads to an enhancement of this bond contraction. Electrostatic interactions and the subsequent reduction of the covalent radius of the silicon atom may also contribute to this bond shortening. It has been found that the endocyclic Si-C bond length fits nicely within a scheme describing a monotonous decrease of the Si-C bond length with the increase of the electronegativity of the substituent in various geminally substituted silacyclobutanes. A series of related silacyclobutanes and acyclic diethynylsilanes have been studied by applying various ab initio methods and their optimized structures were compared to the structure of DESCB. Among these compounds are 1,1-dicyanosilacyclobutane (DCYSCB), which is isoelectronic to DESCB, 1,1-diethynylcyclobutane (DECB) which is isovalent to DESCB, monoethynylsilacyclobutane (MESCB) and

  1. Ab initio study of the cohesive properties, electronic structure and thermodynamic stability of the Ni–In and Ni–Sn intermetallics

    Energy Technology Data Exchange (ETDEWEB)

    Ramos de Debiaggi, S., E-mail: sbramos@yahoo.com [Facultad de Ingeniería, Universidad Nacional del Comahue, Buenos Aires 1400, 8300 Neuquén (Argentina); CONICET (Argentina); Deluque Toro, C. [Facultad de Ingeniería, Universidad Nacional del Comahue, Buenos Aires 1400, 8300 Neuquén (Argentina); Cabeza, G.F. [CONICET (Argentina); Dpto. de Física, Universidad Nacional del Sur, Alem 1253, 8000 Bahía Blanca (Argentina); Fernández Guillermet, A. [CONICET (Argentina); Centro Atómico Bariloche e Instituto Balseiro, Avda. Bustillo 9500, 8400 Bariloche (Argentina)

    2013-11-05

    Graphical abstract: -- Highlights: •A DFT study of Ni–In and Ni–Sn compounds in Ni–In–Sn soldering alloys is reported. •Cohesive, electronic structure, and thermodynamic stability trends are established. •Phase-stabilities at low T are well reproduced by the 0 K thermodynamic values. •Available structural and equation-of-state data are satisfactorily accounted for. •Ab initio and CALPHAD data of hypothetical phases involved in sublattice models are compared. -- Abstract: A comprehensive study of the structural, cohesive and electronic properties of several stable, metastable and non-stable intermetallic phases (IPs) of the Ni–In and Ni–Sn systems have been performed by ab initio density-funcional-theory (DFT) methods. Using the projector augmented wave method we have performed systematic spin polarized calculations with the exchange and correlation functions of Perdew and Wang in the generalized gradient approximation (GGA), as well as those by Ceperley and Alder in the local-density-approximation (LDA). Structural properties, the energy-of-formation (EOF) from the elements and the cohesive properties of the various phases have been established by minimizing the internal structural parameters. We present trends at 0 K in the composition dependence of the molar volumen, bulk modulus and its pressure derivative, electronic density of states, magnetic moments and the EOF of several stable and metastable IPs reported in the Ni–In and Ni–Sn systems as well as various non-stable (hypothetical) compounds which are relevant in connection with the thermodynamic analysis of the Ni–In and Ni–Sn systems using Gibbs energy models and the so-called CALPHAD techniques. The results are compared with the available experimental data and with previously reported theoretical results. The present study of the thermodynamic and cohesive properties of Ni–In/Sn intermetallic phases should contribute to the understanding of the phase-stability systematics in

  2. A study on configuration-activity relationship of diamminedichloroplatinum (II) by the pseudopotential valence electron-only ab initio calculation method.

    Science.gov (United States)

    Chen, K X; Wu, J A; Ji, R Y

    1987-09-01

    We investigated the cis- and trans-isomers of Pt(NH3)2Cl2 and [Pt(NH3)2]2+ using a quantum chemical non-empirical calculation method, the pseudopotential valence electron-only ab initio method. The electronic structure and electrostatic potential counter maps were in turn determined through the wave functions so obtained. There was a sharp difference between the dipole moments of the cis- and trans-isomers. The electrostatic counter maps of the isomers also had remarkably different features. Based on the interaction between the platinum (II) coordination compound and the base pairs of nucleic acid, the difference in antitumour activity of the isomeric compounds was discussed. It is pointed out that the key factor for antitumour activity is that the platinum (II) coordination compound must be mutually complementary with the target acceptor in both configuration and bonding activity. This mutual-complementary requirement includes a bonding ability of the platinum complex with two negative centers in DNA, so as to form an intrastrand crosslink with two neighbouring guanines.

  3. An ab initio study of the structural, elastic, electronic and optical properties of the newly synthesized nitridoaluminate LiCaAlN2

    Science.gov (United States)

    Haddadi, K.; Bouhemadou, A.; Bin-Omran, S.; Maabed, S.; Khenata, R.

    2015-01-01

    The structural parameters, elastic constants, electronic structure and optical properties of the recently reported monoclinic quaternary nitridoaluminate LiCaAlN2 are investigated in detail using the ab initio plane-wave pseudopotential method within the generalized gradient approximation. The calculated equilibrium structural parameters are in excellent agreement with the experimental data, which validate the reliability of the applied theoretical method. The chemical and structural stabilities of LiCaAlN2 are confirmed by calculating the cohesion energy and enthalpy of formation. Chemical band stiffness is calculated to explain the pressure dependence of the lattice parameters. Through the band structure calculation, LiCaAlN2 is predicted to be an indirect band gap of 2.725 eV. The charge-carrier effective masses are estimated from the band structure dispersions. The frequency-dependent dielectric function, absorption coefficient, refractive index, extinction coefficient, reflectivity coefficient and electron energy loss function spectra are calculated for polarized incident light in a wide energy range. Optical spectra exhibit a noticeable anisotropy. Single-crystal and polycrystalline elastic constants and related properties, including isotropic sound velocities and Debye temperatures, are numerically estimated. The calculated elastic constants and elastic compliances are used to analyse and visualize the elastic anisotropy of LiCaAlN2. The calculated elastic constants demonstrate the mechanical stability and brittle behaviour of the considered material.

  4. Structural, vibrational, electronic, NMR and reactivity analyses of 2-amino-4H-chromene-3-carbonitrile (ACC) by ab initio HF and DFT calculations.

    Science.gov (United States)

    Sridevi, C; Shanthi, G; Velraj, G

    2012-04-01

    This study represents an integrated approach towards understanding the vibrational, electronic, NMR, reactivity and structural aspects of 2-amino-4H-chromene-3-carbonitrile (ACC). A detailed interpretation of the FT IR, UV and NMR spectra were reported. Theoretical calculations were performed by ab initio HF and density functional theory (DFT)/B3LYP method using 6-311++G(d,p) basis sets. The electronic properties was also studied and the most prominent transition corresponds to π→π*. The lower frontier orbital energy gap and high dipole moment illustrates the high reactivity of the title molecule. The NMR results indicated that the observed chemical shifts depend not only on the structure of the molecule being studied, but also on the solvent used. ACC exhibited good nonlinear optical activity and was much greater than that of urea. Molecular electrostatic potential (MEP) results predicted that the enaminonitrile fragment of ACC to be the most reactive site for both electrophilic and nucleophilic attack. In addition, the thermodynamic properties of the compound were calculated at different temperatures and corresponding relations between the properties and temperature were also studied. Copyright © 2011 Elsevier B.V. All rights reserved.

  5. Ab initio calculation of electronic structures and 4f-5d transitions of some rare earth ions doped in crystal YPO4

    Institute of Scientific and Technical Information of China (English)

    WANG Dajun; XIA Shangda; YIN Min

    2008-01-01

    The ab initio self-consistent DV-Xα (discrete variational Xα) method was used in its relativistic and spin-polarized model to investigate the ground-state electronic structures of the crystal YPO4 and YPO4:RE3+ (RE=Ce, Pr and Sm) and f-d transition energies of the lattice. The calculation was performed on the clusters Y5P10O32 and REY4P10O32 embedded in a microcrystal containing about 1500 ions, respectively. The ground-state calculation provided the locations of the 4f and 5d crystal-field one-electron levels of RE3+ relative to the valence and conduction bands of host, the curve of total and the partial density of states, and the corresponding occupation numbers, etc. Especially, the transition-state calculation was performed to obtain the 4f→5d transition energies of RE3+ in comparison to the experimental observations. The lattice relaxation caused by the dopant ion RE3+ was discussed based on the total energy calculation and the transition-state calculation of the f-d transition energies.

  6. Structures and electronic properties of B3Sin(-) (n = 4-10) clusters: A combined ab initio and experimental study.

    Science.gov (United States)

    Wu, Xue; Lu, Sheng-Jie; Liang, Xiaoqing; Huang, Xiaoming; Qin, Ying; Chen, Maodu; Zhao, Jijun; Xu, Hong-Guang; King, R Bruce; Zheng, Weijun

    2017-01-28

    The anionic silicon clusters doped with three boron atoms, B3Sin(-) (n = 4-10), have been generated by laser vaporization and investigated by anion photoelectron spectroscopy. The vertical detachment energies (VDEs) and adiabatic detachment energies (ADEs) of these anionic clusters are determined. The lowest energy structures of B3Sin(-) (n = 4-10) clusters are globally searched using genetic algorithm incorporated with density functional theory (DFT) calculations. The photoelectron spectra, VDEs, ADEs of these B3Sin(-) clusters (n = 4-10) are simulated using B3LYP/6-311+G(d) calculations. Satisfactory agreement is found between theory and experiment. Most of the lowest-energy structures of B3Sin(-) (n = 4-10) clusters can be derived by using the squashed pentagonal bipyramid structure of B3Si4(-) as the major building unit. Analyses of natural charge populations show that the boron atoms always possess negative charges, and that the electrons transfer from the 3s orbital of silicon and the 2s orbital of boron to the 2p orbital of boron. The calculated average binding energies, second-order differences of energies, and the HOMO-LUMO gaps show that B3Si6(-) and B3Si9(-) clusters have relatively high stability and enhanced chemical inertness. In particular, the B3Si9(-) cluster with high symmetry (C3v) stands out as an interesting superatom cluster with a magic number of 40 skeletal electrons and a closed-shell electronic configuration of 1S(2)1P(6)1D(10)2S(2)2P(6)1F(14) for superatom orbitals.

  7. Structures and electronic properties of B3Sin- (n = 4-10) clusters: A combined ab initio and experimental study

    Science.gov (United States)

    Wu, Xue; Lu, Sheng-Jie; Liang, Xiaoqing; Huang, Xiaoming; Qin, Ying; Chen, Maodu; Zhao, Jijun; Xu, Hong-Guang; King, R. Bruce; Zheng, Weijun

    2017-01-01

    The anionic silicon clusters doped with three boron atoms, B3Sin- (n = 4-10), have been generated by laser vaporization and investigated by anion photoelectron spectroscopy. The vertical detachment energies (VDEs) and adiabatic detachment energies (ADEs) of these anionic clusters are determined. The lowest energy structures of B3Sin- (n = 4-10) clusters are globally searched using genetic algorithm incorporated with density functional theory (DFT) calculations. The photoelectron spectra, VDEs, ADEs of these B3Sin- clusters (n = 4-10) are simulated using B3LYP/6-311+G(d) calculations. Satisfactory agreement is found between theory and experiment. Most of the lowest-energy structures of B3Sin- (n = 4-10) clusters can be derived by using the squashed pentagonal bipyramid structure of B3Si4- as the major building unit. Analyses of natural charge populations show that the boron atoms always possess negative charges, and that the electrons transfer from the 3s orbital of silicon and the 2s orbital of boron to the 2p orbital of boron. The calculated average binding energies, second-order differences of energies, and the HOMO-LUMO gaps show that B3Si6- and B3Si9- clusters have relatively high stability and enhanced chemical inertness. In particular, the B3Si9- cluster with high symmetry (C3v) stands out as an interesting superatom cluster with a magic number of 40 skeletal electrons and a closed-shell electronic configuration of 1S21P61D102S22P61F14 for superatom orbitals.

  8. Covalent Linking Greatly Enhances Photoinduced Electron Transfer in Fullerene-Quantum Dot Nanocomposites: Time-Domain Ab Initio Study

    DEFF Research Database (Denmark)

    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......, it leads to a notably weaker QD-C-60 interaction than a lengthy molecular bridge. We show that the ET rate in a nonbonded mixture of QDs and C-60 can be enhanced by doping. The photoinduced ET is promoted primarily by mid- and low-frequency vibrations. The study establishes the basic design principles...

  9. Disentangling Peptide Configurations via Two-Dimensional Electronic Spectroscopy: Ab Initio Simulations Beyond the Frenkel Exciton Hamiltonian.

    Science.gov (United States)

    Nenov, Artur; Rivalta, Ivan; Cerullo, Giulio; Mukamel, Shaul; Garavelli, Marco

    2014-02-20

    Two-dimensional (2D) optical spectroscopy techniques based on ultrashort laser pulses have been recently extended to the optical domain in the ultraviolet (UV) spectral region. UV-active aromatic side chains can thus be used as local highly specific markers for tracking dynamics and structural rearrangements of proteins. Here we demonstrate that 2D electronic spectra of a model proteic system, a tetrapeptide with two aromatic side chains, contain enough structural information to distinguish between two different configurations with distant and vicinal side chains. For accurate simulations of the 2DUV spectra in solution, we combine a quantum mechanics/molecular mechanics approach based on wave function methods, accounting for interchromophores coupling and environmental effects, with nonlinear response theory. The proposed methodology reveals effects, such as charge transfer between vicinal aromatic residues that remain concealed in conventional exciton Hamiltonian approaches. Possible experimental setups are discussed, including multicolor experiments and signal manipulation techniques for limiting undesired background contributions and enhancing 2DUV signatures of specific electronic couplings.

  10. Ab initio study of electron energy loss spectra of bulk bismuth up to 100 eV

    Science.gov (United States)

    Timrov, Iurii; Markov, Maxime; Gorni, Tommaso; Raynaud, Michèle; Motornyi, Oleksandr; Gebauer, Ralph; Baroni, Stefano; Vast, Nathalie

    2017-03-01

    The dynamical charge-density response of bulk bismuth has been studied within time-dependent density functional perturbation theory, explicitly accounting for spin-orbit coupling. The use of the Liouville-Lanczos approach allows us to calculate electron energy loss spectra for excitation energies as large as 100 eV. Effects of 5 d semicore electronic states, spin-orbit coupling, exchange and correlation, local fields, and anisotropy are thoroughly investigated. The account of the 5 d states in the calculation turns out to be crucial to correctly describe the loss spectra above 10 eV and, in particular, the position and shape of the bulk-plasmon peak at 14.0 eV at vanishing transferred momentum. Our calculations reveal the presence of interband transitions at 16.3 eV, which had never been discussed before. The origin of the peak at 5.8 eV is revisited as due to mixed interband and collective excitations. Finally, our study supplements the lack of experiments at finite transferred momenta.

  11. Ab initio study of the electronic and optical properties of Ag3AuS2 polymorphs

    Science.gov (United States)

    Shah, Syed Sarmad Ali; Khan, Afzal; Haidar Khan, Shah; Muhammad, Nisar; Ayaz Khan, Saleem; Gulbahar Ashiq, M.; Murtaza, G.

    2017-08-01

    Natural and synthetic uytenbogaardtite (Ag3AuS2) polymorphs have been studied for their structural, compositional and thermodynamic properties. We investigated their electronic and optical properties for the first time using density functional theory. These calculations are based on the full potential linearized augmented plane wave method using the modified Becke-Johnson potential. Our calculations reveal that Ag3AuS2 is a direct band gap semiconductor exhibiting three crystal phases, cubic, trigonal and triclinic. The calculated band gaps for cubic, trigonal and triclinic phases are 1.15, 2.15 and 1.73 eV, respectively. The band gaps of the Ag3AuS2 polymorphs in the near infrared and visible region highlight the importance of these polymorphs for optoelectronic applications such as resistive switches, low-loss optical fibers, thin-film solar cells and thin-film photovoltaic devices. Furthermore, our calculations show that the electronic and optical properties of Ag3AuS2 are crystal phase dependent.

  12. Strong electron-phonon coupling in Be{1-x}B{2}C{2}: ab initio studies

    Science.gov (United States)

    Moudden, A. H.

    2008-07-01

    Several structures for off-stoichiometric beryllium diboride dicarbide Be{1-x}B2C2 have been designed, and their properties studied from first-principles density functional methods. Among the most stable phases examined, the layered hexagonal structures are shown to exhibit various features in the electronic properties and in the lattice dynamics reminiscent of the superconducting magnesium diboride and alkaline earth-intercalated graphites. For substoichiometric composition x˜ 1/3, the system is found metallic with a moderately strong electron-phonon coupling through a predominant contribution arising from high frequency streching modes modulating the σ-bonding of the B C network, and a weaker contribution at medium frequency range of the phonon spectra, arising from the intercalent motion coupled to the π-bonding states. Further, anharmonicities emerging from the proximity of the Fermi level to the σ-band edge, contributes to reduce the phonon softening hence stabilizing the structure. All these effects appear to combine favourably to produce a high temperature phonon-superconductivity.

  13. Ab initio study of the solvent H-bonding effect on ESIPT reaction and electronic transitions of 3-hydroxychromone derivatives.

    Science.gov (United States)

    Kenfack, Cyril A; Klymchenko, Andrey S; Duportail, Guy; Burger, Alain; Mély, Yves

    2012-07-07

    The electronic transitions occurring in 4-(N,N-dimethylamino)-3-hydroxyflavone (DMAF) and 2-furanyl-3-hydroxychromone (FHC) were investigated using the TDDFT method in aprotic and protic solvents. The solvent effect was incorporated into the calculations via the PCM formalism. The H-bonding between solute and protic solvent was taken into account by considering a molecular complex between these molecules. To examine the effect of the H-bond on the ESIPT reaction, the absorption and emission wavelengths as well as the energies of the different states that intervene during these electronic transitions were calculated in acetonitrile, ethanol and methanol. The calculated positions of the absorption and emission wavelengths in various solvents were in excellent agreement with the experimental spectra, validating our approach. We found that in DMAF, the hydrogen bonding with protic solvents makes the ESIPT reaction energetically unfavourable, which explains the absence of the ESIPT tautomer emission in protic solvents. In contrast, the excited tautomer state of FHC remains energetically favourable in both aprotic and protic solvents. Comparing our calculations with the previously reported time-resolved fluorescence data, the ESIPT reaction of DMAF in aprotic solvents is reversible because the emitting states are energetically close, whereas in FHC, ESIPT is irreversible because the tautomer state is below the corresponding normal state. Therefore, the ESIPT reaction in DMAF is controlled by the relative energies of the excited states (thermodynamic control), while in FHC the ESIPT is controlled probably by the energetic barrier (kinetic control).

  14. Photon counting performance measurements of transfer electron InGaAsP photocathode hybrid photomultiplier tubes at 1064 nm wavelength

    Science.gov (United States)

    Sun, Xiaoli; Krainak, Michael A.; Hasselbrack, William B.; La Rue, Ross A.

    2007-05-01

    We report the test results of a hybrid photomultiplier tube (HPMT) with a transfer electron (TE) InGaAsP photocathode and GaAs Schottky avalanche photodiode (APD) anode. Unlike Geiger mode InGaAsP APDs, these HPMTs (also known as intensified photodiode (IPD), vacuum APD, or hybrid photodetector) operate in linear mode without the need for quenching and gating. Their greatest advantages are wide dynamic range, high speed, large photosensitive area, and potential for photon counting and analog detection dual mode operation. The photon detection efficiency we measured was 25% at 1064 nm wavelength with a dark count rate of 60,000/s at -22 degrees Celsius. The output pulse width in response to a single photon detection is about 0.9 ns. The maximum count rate was 90 Mcts/s and was limited solely by the speed of the discriminator used in the measurement (10 ns dead time). The spectral response of these devices extended from 900 to 1300 nm. We also measured the HPMT response to 60 ps laser pulses. The average output pulse amplitude increased monotonically with the input pulse energy, which suggested that we can resolve photon number in an incident pulse. The jitter of the HPMT output was found to be about 0.5 ns standard deviation and depended on bias voltage applied to the TE photocathode. To our knowledge, these HPMTs are the most sensitive non gating photon detectors at 1064 nm wavelength, and they will have many applications in laser altimeters, atmospheric lidars, and free space laser communication systems.

  15. Unident AB

    OpenAIRE

    2004-01-01

    Abstract: Unident AB, a corporation based in Falkenberg/South West Sweden, deals with dental material. Its board consists of two young brothers who tried to launch a new dental product that their father intro-duced to them after having attended an international exhibition of dental products. Being only in their early twenties, the brothers originally man-aged the company beside their studies and other assignments. Within only a few years after starting out in the early 1990s, the company expe...

  16. Electronic Properties of the Zirconium Crystal with Vacancies and Dynamics of Vacancies: ab-initio Calculations and Molecular Dynamics

    Directory of Open Access Journals (Sweden)

    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.

  17. Electronic and magnetic properties of TbNi4Si: Ab initio calculations, mean field approximation and Monte Carlo simulation

    Science.gov (United States)

    Bensadiq, A.; Zaari, H.; Benyoussef, A.; El Kenz, A.

    2016-09-01

    Using the density functional theory, the electronic structure; density of states, band structure and exchange couplings of Tb Ni4 Si compound have been investigated. Magnetic and magnetocaloric properties of this material have been studied using Monte Carlo Simulation (MCS) and Mean Field Approximation (MFA) within a three dimensional Ising model. We calculated the isothermal magnetic entropy change, adiabatic temperature change and relative cooling power (RCP) for different external magnetic field and temperature. The highest obtained isothermal magnetic entropy change is of -14.52 J kg-1 K-1 for a magnetic field of H=4 T. The adiabatic temperature reaches a maximum value equal to 3.7 K and the RCP maximum value is found to be 125.12 J kg-1 for a field magnetic of 14 T.

  18. Electronic structure and magnetic properties of PbMO3 (M = Fe, Co, Ni) magnetic perovskites: An ab initio study

    Science.gov (United States)

    Erkişi, Aytaç; Yıldırım, Erdem Kamil; Gökoğlu, Gökhan

    2014-08-01

    We present the electronic, magnetic and structural properties of the magnetic transition metal oxides PbMO3 (M = Fe, Co, Ni) in cubic perovskite structure. The calculations are based on the density functional theory (DFT) within plane-wave pseudopotential method and local spin density approximation (LSDA) of the exchange-correlation functional. On-site Coulomb interaction is also included in calculations (LSDA+U). The systems are considered in ferromagnetic (FM) and G-type antiferromagnetic (G-AFM) order. FM structures are energetically more favored than G-AFM and than non-magnetic states for all the systems studied. The spin-polarized electronic band structures show that all the structures have metallic property in FM order without Hubbard-U interaction (Ueff = 0). However, the inclusion of on-site Coulomb interaction (Ueff = 7 eV) opens a semiconducting gap for majority spin channel of PbFeO3 and of PbNiO3 resulting in a half-metallic character. PbCoO3 system remains as metallic with LSDA+U scheme. Bonding features of all structures are largely determined by the hybridizations between O-p and d-states of transition metal atoms. The partial magnetic moment of Fe atom in PbFeO3 is enhanced by inclusion of Hubbard-U interaction (2.55 μB ⇒ 3.78 μB). Total magnetic moments of half-metallic PbFeO3 and of PbNiO3 compounds are very close to integer values.

  19. Ab initio study of structural, elastic, electronic and optical properties of spinel SnMg{sub 2}O{sub 4}

    Energy Technology Data Exchange (ETDEWEB)

    Reffas, M. [Laboratory for Developing New Materials and their Characterization, Department of Physics, Faculty of Science, University of Setif, 19000 Setif (Algeria); Bouhemadou, A., E-mail: a_bouhemadou@yahoo.f [Laboratory for Developing New Materials and their Characterization, Department of Physics, Faculty of Science, University of Setif, 19000 Setif (Algeria); Department of Physics and Astronomy, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451 (Saudi Arabia); Khenata, R. [Department of Physics and Astronomy, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451 (Saudi Arabia); Laboratoire de Physique Theorique, B.P. 230, Universite de Tlemcen, Tlemcen 13000 (Algeria); Ouahrani, T. [Laboratoire de Physique Quantique et de Modelisation Mathematique, Universite de Mascara, 29000 Mascara (Algeria); Bin-Omran, S. [Department of Physics and Astronomy, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451 (Saudi Arabia)

    2010-09-15

    Ab initio study of structural, elastic, electronic and optical properties of the cubic spinel oxide SnMg{sub 2}O{sub 4} has been reported using the pseudo-potential plane-wave method within the local density approximation and the gradient generalized approximation for the exchange and correlation potential. Computed lattice constant and internal free parameters are in good agreement with the available experimental results. The elastic constants and their pressure dependence are predicted using the static finite strain technique. A linear pressure dependence of the elastic stiffnesses is found. A set of isotropic elastic parameters and related properties, namely bulk and shear moduli, Young's modulus, Poisson's ratio, Lame's coefficients, average sound velocity and Debye temperature are numerically estimated in the frame-work of the Voigt-Reuss-Hill approximation for SnMg{sub 2}O{sub 4} polycrystalline. Band structure shows that SnMg{sub 2}O{sub 4} has a direct band gap ({Gamma}-{Gamma}), which increases with increase in pressure. Density of states and Mulliken population analysis show that the Mg-O bond is typically covalent due to the O-2p and Mg-2p states hybridizations. In order to understand the optical properties of SnMg{sub 2}O{sub 4}, the dielectric function, optical reflectivity, refractive index, extinction coefficient and electron energy loss function are calculated for radiation up to 40 eV. The pressure dependence of the zero-frequency limit of the real part of the dielectric function {epsilon}{sub 1}(0) and of the refractive index n(0) has been investigated. This is the first quantitative theoretical prediction of the elastic, electronic and optical properties of the SnMg{sub 2}O{sub 4} compound, and it still awaits experimental confirmation.

  20. Structural and electronic properties of Sin, Sin+, and AlSin-1 (n=2-13) clusters: Theoretical investigation based on ab initio molecular orbital theory

    Science.gov (United States)

    Nigam, Sandeep; Majumder, Chiranjib; Kulshreshtha, S. K.

    2004-10-01

    The geometric and electronic structures of Sin, Sin+, and AlSin-1 clusters (2⩽n⩽13) have been investigated using the ab initio molecular orbital theory under the density functional theory formalism. The hybrid exchange-correlation energy function (B3LYP) and a standard split-valence basis set with polarization functions [6-31G(d)] were employed for this purpose. Relative stabilities of these clusters have been analyzed based on their binding energies, second difference in energy (Δ 2E) and fragmentation behavior. The equilibrium geometry of the neutral and charged Sin clusters show similar structural growth. However, significant differences have been observed in the electronic structure leading to their different stability pattern. While for neutral clusters, the Si10 is magic, the extra stability of the Si11+ cluster over the Si10+ and Si12+ bears evidence for the magic behavior of the Si11+ cluster, which is in excellent agreement with the recent experimental observations. Similarly for AlSin-1 clusters, which is isoelectronic with Sin+ clusters show extra stability of the AlSi10 cluster suggesting the influence of the electronic structures for different stabilities between neutral and charged clusters. The ground state geometries of the AlSin-1 clusters show that the impurity Al atom prefers to substitute for the Si atom, that has the highest coordination number in the host Sin cluster. The fragmentation behavior of all these clusters show that while small clusters prefers to evaporate monomer, the larger ones dissociate into two stable clusters of smaller size.

  1. Structural, electronic, and mechanical properties of CoN and NiN. An ab initio study

    Energy Technology Data Exchange (ETDEWEB)

    Amudhavalli, A.; Manikandan, M.; Cinthia, A. Jemmy; Rajeswarapalanichamy, R. [NMSSVN College, Tamil Nadu (India). Dept. of Physics; Iyakutti, K. [SRM Univ., Tamil Nadu (India). Dept. of Physics and Nanotechnology

    2017-07-01

    The structural stabilities of cobalt mononitride (CoN) and nickel mono-nitride (NiN) were investigated among the crystal structures, namely, NaCl (B1), CsCl (B2), and zinc blende (B3). It was found that the zinc blende (B3) phase was the most stable phase for both nitrides. A pressure-induced structural phase transition from B3 to B1 phase was predicted in these nitrides. The computed lattice parameter values were in agreement with the experimental values and other theoretical values. The electronic structures reveal that these nitrides are metallic at zero pressure. The computed elastic constants indicate that CoN and NiN are mechanically stable in the B1 and B3 phases. The variations of the elastic constants, bulk modulus, shear modulus, Poisson's ratio, and elastic anisotropy factor with pressure were investigated. The Debye temperature θ{sub D} values are reported for both the nitrides in their B1 and B3 phases. The high-pressure NaCl phase of both CoN and NiN were found to be ferromagnetic.

  2. Ab-initio investigation of structural, electronic and optical properties BSb compound in bulk and surface (110 states

    Directory of Open Access Journals (Sweden)

    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.

  3. Ab initio study of structural and electronic properties of (GaN)n/(AlN)n superlattices

    Science.gov (United States)

    Djoudi, L.; Merabet, M.; Dahmane, F.; Boucharef, M.; Benalia, S.; Rached, D.

    2016-10-01

    Structural and electronic properties of binary GaN and AlN compounds and their superlattices (SLs) (GaN)n/(AlN)n are investigated using the first-principles full potential linear muffin-tin orbitals method (FP-LMTO). The exchange-correlation potential is treated with the local density approximation of Perdew and Wang (LDA-PW). The ground-state properties are determined for the bulk materials GaN, AlN, and their superlattices (GaN)n/(AlN)n) in cubic phase. The calculated structural properties of GaN and AlN compounds are in good agreement with available experimental and theoretical data. It is found that AlN exhibit an indirect fundamental band gap while that GaN and the superlattices (SLs) exhibit a direct fundamental band gap, which might make the superlattices (GaN)n/(AlN)n materials promising and useful for optoelectronic applications. The fundamental band gap decreases with increasing the number of monolayer.

  4. Ab initio electronic transport study of two-dimensional silicon carbide-based p–n junctions

    Science.gov (United States)

    Zhou, Hanming; Lin, Xiao; Guo, Hongwei; Lin, Shisheng; Sun, Yiwei; Xu, Yang

    2017-03-01

    Two-dimensional silicon carbide (2d-SiC) is a viable material for next generation electronics due to its moderate, direct bandgap with huge potential. In particular, its potential for p–n junctions is yet to be explored. In this paper, three types of 2d-SiC-based p–n junctions with different doping configuration are modeled. The doping configurations refer to partially replacing carbon with boron or nitrogen atoms along the zigzag or armchair direction, respectively. By employing density functional theory, we calculate the transport properties of the SiC based p–n junctions and obtain negative differential resistance and high rectification ratio. We also find that the junction along the zigzag direction with lower doping density exhibits optimized rectification performance. Our study suggests that 2d-SiC is a promising candidate as a material platform for future nano-devices. Project supported by the National Science Foundation of China (Nos. 61474099, 61674127) and the ZJ-NSF (No. Z17F04003).

  5. Ab initio potential energy surface and excited vibrational states for the electronic ground state of Li2H

    Institute of Scientific and Technical Information of China (English)

    鄢国森; 先晖; 谢代前

    1997-01-01

    A 285-pomt multi-reference configuration-interaction involving single and double excitations ( MRS DCI) potential energy surface for the electronic ground state of L12H is determined by using 6-311G (2df,2pd)basis set.A Simons-Parr-Finlan polynomial expansion is used to fit the discrete surface with a x2 of 4.64×106 The equn librium geometry occurs at Rc=0.172 nm and,LiHL1=94.10°.The dissociation energy for reaction I2H(2A)→L12(1∑g)+H(2S) is 243.910 kJ/mol,and that for reaction L12H(2A’)→HL1(1∑) + L1(2S) is 106.445 kl/mol The inversion barrier height is 50.388 kj/mol.The vibrational energy levels are calculated using the discrete variable representation (DVR) method.

  6. Structural, electronic, magnetic and thermodynamic properties of full-Heusler compound Co{sub 2}VSi: Ab initio study

    Energy Technology Data Exchange (ETDEWEB)

    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}.

  7. Transmission electron microscopy and ab initio calculations to relate interfacial intermixing and the magnetism of core/shell nanoparticles

    Energy Technology Data Exchange (ETDEWEB)

    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.

  8. Structure, energetics, and electronic properties of the surface of a promoted MoS{sub 2} catalyst: An ab initio local density functional study

    Energy Technology Data Exchange (ETDEWEB)

    Raybaud, P.; Hafner, J.; Kresse, G.; Kasztelan, S.; Toulhoat, H.

    2000-02-15

    The determination of the local structure of cobalt- or nickel-promoted MoS{sub 2}-based hydrodesulfurization catalysts is of interest for understanding the mechanism leading to an increased activity brought by cobalt or nickel, the so-called synergetic effect. For that reason, the authors carried out ab initio calculations using density functional theory under the generalized gradient approximation for periodic systems. The edge substitution model emerges as the most stable structure and provides an excellent agreement with local structures experimentally determined on real catalysts by in situ extended X-ray absorption fine structure. The authors studied the absorption of sulfur on the active edge surface of the promoted MoS{sub 2} catalyst and determined the equilibrium coverage under sulfiding conditions. It is demonstrated that the incorporation of promoter atoms has a strong influence on the sulfur-metal bond energy at the surface and in particular leads to a reduction of the equilibrium S coverage of the active metal sites. A comparative study on the effects of Co, Ni, and Cu atoms as promoters was performed. Detailed results on the surface electronic structure of promoted MoS{sub 2} are presented.

  9. Ab initio MO study on equilibrium bond distance between Fe and pyridine in bis(pyridine)(porphinato) iron for various electronic states

    Science.gov (United States)

    Saito, Minoru; Kashiwagi, Hiroshi

    1985-04-01

    For bis(pyridine)(porphinato) iron [FeP(py)2], a correlation between the iron electronic state and the equilibrium Fe-Npy distance was investigated. Potential energy curves as a function of the Fe-Npy distance were calculated for low-spin, intermediate-spin, and high-spin states of the ferric and ferrous ions by the ab initio SCF MO method. The equilibrium Fe-Npy distances were obtained from the potential curves. The values obtained for the ferric low-spin and high-spin states were in good agreement with the experimental values for Fe(III)(OEP)(3-Clpy)2 within the differences, ±0.05 Å. The following significant features were found. The equilibrium distance is elongated by the occupation of the 3dz2 orbital and is shortened by the oxidation of the iron atom. The distance and the force constant for the symmetrical py-Fe-py stretching are strongly correlated with the overlap population between the 3dz2 orbital and pyridine-nitrogen orbitals.

  10. The pressure-induced ringwoodite to Mg-perovskite and periclase post-spinel phase transition: a Bader's topological analysis of the ab initio electron densities

    Science.gov (United States)

    Parisi, Filippo; Sciascia, Luciana; Princivalle, Francesco; Merli, Marcello

    2012-02-01

    In order to characterize the pressure-induced decomposition of ringwoodite (γ-Mg2SiO4), the topological analysis of the electron density ρ( r), based upon the theory of atoms in molecules (AIM) developed by Bader in the framework of the catastrophe theory, has been performed. Calculations have been carried out by means of the ab initio CRYSTAL09 code at the HF/DFT level, using Hamiltonians based on the Becke- LYP scheme containing hybrid Hartree-Fock/density functional exchange-correlation terms. The equation of state at 0 K has been constructed for the three phases involved in the post-spinel phase transition (ringwoodite → Mg-perovskite + periclase) occurring at the transition zone-lower mantel boundary. The topological results show that the decomposition of the ringwoodite at high pressures is caused by a conflict catastrophe. Furthermore, topological evidences of the central role played by the oxygen atoms to facilitate the pressure-induced ringwoodite decomposition and the subsequent phase transition have been noticed.

  11. Structural, electronic and energetic properties of giant icosahedral fullerenes up to C6000: insights from an ab initio hybrid DFT study.

    Science.gov (United States)

    Noël, Yves; De La Pierre, Marco; Zicovich-Wilson, Claudio M; Orlando, Roberto; Dovesi, Roberto

    2014-07-14

    The properties of the (n,n) icosahedral family of carbon fullerenes up to n = 10 (6000 atoms) have been investigated through ab initio quantum-mechanical simulation by using a Gaussian type basis set of double zeta quality with polarization functions (84,000 atomic orbitals for the largest case), the hybrid B3LYP functional and the CRYSTAL14 code featuring generalization of symmetry treatment. The geometry of giant fullerenes shows hybrid features, between a polyhedron and a sphere; as n increases, it approaches the former. Hexagon rings at face centres take a planar, graphene-like configuration; the 12 pentagon rings at vertices impose, however, a severe structural constraint to which hexagon rings at the edges must adapt smoothly, adopting a bent (rather than sharp) transversal profile and an inward longitudinal curvature. The HOMO and LUMO electronic levels, as well as the band gap, are well described using power laws. The gap is predicted to become zero for n ≥ 34 (69,360 atoms). The atomic excess energy with respect to the ideal graphene sheet goes to zero following the log(Nat)/Nat law, which is well described through the continuum elastic theory applied to graphene; the limits for the adopted model are briefly outlined. Compared to larger fullerenes of the series, C60 shows unique features with respect to all the considered properties; C240 presents minor structural and energetic peculiarities, too.

  12. Onset of the Electronic Absorption Spectra of Isolated and π-Stacked Oligomers of 5,6-Dihydroxyindole: An Ab Initio Study of the Building Blocks of Eumelanin.

    Science.gov (United States)

    Tuna, Deniz; Udvarhelyi, Anikó; Sobolewski, Andrzej L; Domcke, Wolfgang; Domratcheva, Tatiana

    2016-04-14

    Eumelanin is a naturally occurring skin pigment which is responsible for developing a suntan. The complex structure of eumelanin consists of π-stacked oligomers of various indole derivatives, such as the monomeric building block 5,6-dihydroxyindole (DHI). In this work, we present an ab initio wave-function study of the absorption behavior of DHI oligomers and of doubly and triply π-stacked species of these oligomers. We have simulated the onset of the electronic absorption spectra by employing the MP2 and the linear-response CC2 methods. Our results demonstrate the effect of an increasing degree of oligomerization of DHI and of an increasing degree of π-stacking of DHI oligomers on the onset of the absorption spectra and on the degree of red-shift toward the visible region of the spectrum. We find that π-stacking of DHI and its oligomers substantially red-shifts the onset of the absorption spectra. Our results also suggest that the optical properties of biological eumelanin cannot be simulated by considering the DHI building blocks alone, but instead the building blocks indole-semiquinone and indole-quinone have to be considered as well. This study contributes to advancing the understanding of the complex photophysics of the eumelanin biopolymer.

  13. HfO_2and ZrO2 : Comparison of Structures and Thermodynamic and Electronic Properties Based on Ab Initio Calculations and Experiment

    Science.gov (United States)

    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.

  14. Ab initio calculations on the structural, mechanical, electronic, dynamic, and optical properties of semiconductor half-Heusler compound ZrPdSn

    Energy Technology Data Exchange (ETDEWEB)

    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.

  15. MO-AB-BRA-08: Rapid Treatment Field Uniformity Optimization for Total Skin Electron Beam Therapy Using Cherenkov Imaging

    Energy Technology Data Exchange (ETDEWEB)

    Andreozzi, J; Zhang, R; Glaser, A; Pogue, B [Dartmouth College, Hanover, NH (United States); Jarvis, L [Dartmouth-Hitchcock Medical Center, City Of Lebanon, New Hampshire (United States); Williams, B [Dartmouth Hitchcock Medical Center, Lebanon, NH (Lebanon); Gladstone, D [Dartmouth Hitchcock-Medical Center, Hanover, NH (United States)

    2015-06-15

    Purpose: To evaluate treatment field heterogeneity resulting from gantry angle choice in total skin electron beam therapy (TSEBT) following a modified Stanford dual-field technique, and determine a relationship between source to surface distance (SSD) and optimized gantry angle spread. Methods: Cherenkov imaging was used to image 62 treatment fields on a sheet of 1.2m x 2.2m x 1.2cm polyethylene following standard TSEBT setup at our institution (6 MeV, 888 MU/min, no spoiler, SSD=441cm), where gantry angles spanned from 239.5° to 300.5° at 1° increments. Average Cherenkov intensity and coefficient of variation in the region of interest were compared for the set of composite Cherenkov images created by summing all unique combinations of angle pairs to simulate dual-field treatment. The angle pair which produced the lowest coefficient of variation was further studied using an ionization chamber. The experiment was repeated at SSD=300cm, and SSD=370.5cm. Cherenkov imaging was also implemented during TSEBT of three patients. Results: The most uniform treatment region from a symmetric angle spread was achieved using gantry angles +/−17.5° about the horizontal axis at SSD=441cm, +/−18.5° at SSD=370.5cm, and +/−19.5° at SSD=300cm. Ionization chamber measurements comparing the original treatment spread (+/−14.5°) and the optimized angle pair (+/−17.5°) at SSD=441cm showed no significant deviation (r=0.999) in percent depth dose curves, and chamber measurements from nine locations within the field showed an improvement in dose uniformity from 24.41% to 9.75%. Ionization chamber measurements correlated strongly (r=0.981) with Cherenkov intensity measured concurrently on the flat Plastic Water phantom. Patient images and TLD results also showed modest uniformity improvements. Conclusion: A decreasing linear relationship between optimal angle spread and SSD was observed. Cherenkov imaging offers a new method of rapidly analyzing and optimizing TSEBT setup

  16. Structural, electronic, optical and thermodynamic properties of cubic REGa{sub 3} (RE = Sc or Lu) compounds: Ab initio study

    Energy Technology Data Exchange (ETDEWEB)

    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

  17. Electronic structure and mechanical properties of ternary ZrTaN alloys studied by ab initio calculations and thin-film growth experiments

    Science.gov (United States)

    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].

  18. Evidence for anisotropic dielectric properties of monoclinic hafnia using valence electron energy-loss spectroscopy in high-resolution transmission electron microscopy and ab initio time-dependent density-functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Guedj, C. [University Grenoble Alpes, F-38000 Grenoble (France); CEA, LETI, MINATEC Campus, F-38054 Grenoble (France); Hung, L.; Sottile, F. [LSI, CNRS, CEA, École Polytechnique, F-91128 Palaiseau (France); European Theoretical Spectroscopy Facility (ETSF) (France); Zobelli, A. [LPS, CNRS and University Paris Sud, F-91405 Orsay (France); Blaise, P. [University Grenoble Alpes, F-38000 Grenoble (France); CEA, LETI, MINATEC Campus, F-38054 Grenoble (France); European Theoretical Spectroscopy Facility (ETSF) (France); Olevano, V. [University Grenoble Alpes, F-38000 Grenoble (France); European Theoretical Spectroscopy Facility (ETSF) (France); CNRS, Institut Néel, F-38042 Grenoble (France)

    2014-12-01

    The effect of nanocrystal orientation on the energy loss spectra of monoclinic hafnia (m-HfO{sub 2}) is measured by high resolution transmission electron microscopy (HRTEM) and valence energy loss spectroscopy (VEELS) on high quality samples. For the same momentum-transfer directions, the dielectric properties are also calculated ab initio by time-dependent density-functional theory (TDDFT). Experiments and simulations evidence anisotropy in the dielectric properties of m-HfO{sub 2}, most notably with the direction-dependent oscillator strength of the main bulk plasmon. The anisotropic nature of m-HfO{sub 2} may contribute to the differences among VEELS spectra reported in literature. The good agreement between the complex dielectric permittivity extracted from VEELS with nanometer spatial resolution, TDDFT modeling, and past literature demonstrates that the present HRTEM-VEELS device-oriented methodology is a possible solution to the difficult nanocharacterization challenges given in the International Technology Roadmap for Semiconductors.

  19. Evidence for anisotropic dielectric properties of monoclinic hafnia using valence electron energy-loss spectroscopy in high-resolution transmission electron microscopy and ab initio time-dependent density-functional theory

    Science.gov (United States)

    Guedj, C.; Hung, L.; Zobelli, A.; Blaise, P.; Sottile, F.; Olevano, V.

    2014-12-01

    The effect of nanocrystal orientation on the energy loss spectra of monoclinic hafnia (m-HfO2) is measured by high resolution transmission electron microscopy (HRTEM) and valence energy loss spectroscopy (VEELS) on high quality samples. For the same momentum-transfer directions, the dielectric properties are also calculated ab initio by time-dependent density-functional theory (TDDFT). Experiments and simulations evidence anisotropy in the dielectric properties of m-HfO2, most notably with the direction-dependent oscillator strength of the main bulk plasmon. The anisotropic nature of m-HfO2 may contribute to the differences among VEELS spectra reported in literature. The good agreement between the complex dielectric permittivity extracted from VEELS with nanometer spatial resolution, TDDFT modeling, and past literature demonstrates that the present HRTEM-VEELS device-oriented methodology is a possible solution to the difficult nanocharacterization challenges given in the International Technology Roadmap for Semiconductors.

  20. The electronic and chemical structure of the a-B3CO0.5:Hy-to-metal interface from photoemission spectroscopy: implications for Schottky barrier heights.

    Science.gov (United States)

    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.

  1. 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

    Directory of Open Access Journals (Sweden)

    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.

  2. A Century-Old Question: Does a Crookes Paddle Wheel Cathode Ray Tube Demonstrate That Electrons Carry Momentum?

    Science.gov (United States)

    Humphrey, T. E.; Calisa, Vaishnavi

    2014-01-01

    In 1879, in the midst of the debate between English and continental scientists about the nature of cathode rays, William Crookes conducted an experiment in which a small mill or "paddle wheel" was pushed along tracks inside a cathode ray tube (CRT) (similar to that shown in Fig. 1) when connected to a high-voltage induction coil. Crookes…

  3. Electronic structure investigations of 4-aminophthal hydrazide by UV-visible, NMR spectral studies and HOMO-LUMO analysis by ab initio and DFT calculations.

    Science.gov (United States)

    Sambathkumar, K; Jeyavijayan, S; Arivazhagan, M

    2015-08-05

    Combined experimental and theoretical studies were conducted on the molecular structure and vibrational spectra of 4-AminoPhthalhydrazide (APH). The FT-IR and FT-Raman spectra of APH were recorded in the solid phase. The molecular geometry and vibrational frequencies of APH in the ground state have been calculated by using the ab initio HF (Hartree-Fock) and density functional methods (B3LYP) invoking 6-311+G(d,p) basis set. The optimized geometric bond lengths and bond angles obtained by HF and B3LYP method show best agreement with the experimental values. Comparison of the observed fundamental vibrational frequencies of APH with calculated results by HF and density functional methods indicates that B3LYP is superior to the scaled Hartree-Fock approach for molecular vibrational problems. The difference between the observed and scaled wave number values of most of the fundamentals is very small. A detailed interpretation of the NMR spectra of APH was also reported. The theoretical spectrograms for infrared and Raman spectra of the title molecule have been constructed. UV-vis spectrum of the compound was recorded and the electronic properties, such as HOMO and LUMO energies, were performed by time dependent density functional theory (TD-DFT) approach. Finally the calculations results were applied to simulated infrared and Raman spectra of the title compound which show good agreement with observed spectra. And the temperature dependence of the thermodynamic properties of constant pressure (Cp), entropy (S) and enthalpy change (ΔH0→T) for APH were also determined. Copyright © 2015 Elsevier B.V. All rights reserved.

  4. Pressure effects on the electronic and magnetic properties of Ga{sub x}V{sub 1-x}N compounds: Ab-initio study

    Energy Technology Data Exchange (ETDEWEB)

    Gonzalez Hernandez, Rafael [GFMC, Departamento de Fisica, Universidad del Norte, A.A. 1569, Barranquilla (Colombia); GEMA, Departamento de Fisica, Universidad Nacional de Colombia, A.A. 5997, Bogota (Colombia)], E-mail: rgonzalezh@unal.edu.co; Lopez Perez, William [GFMC, Departamento de Fisica, Universidad del Norte, A.A. 1569, Barranquilla (Colombia)], E-mail: wlopez@uninorte.edu.co; Fajardo, F. [GEMA, Departamento de Fisica, Universidad Nacional de Colombia, A.A. 5997, Bogota (Colombia); Rodriguez M, Jairo Arbey [GEMA, Departamento de Fisica, Universidad Nacional de Colombia, A.A. 5997, Bogota (Colombia)], E-mail: jarodriguezm@bt.unal.edu.co

    2009-07-25

    We report an ab-initio study of the pressure effects on the electronic and the magnetic properties of Ga{sub x}V{sub 1-x}N compounds (x=0.25, 0.50 and 0.75) in wurtzite-derived structures. We use the full-potential linearized augmented plane wave plus local orbitals method (LAPW + lo) within of the spin density functional theory framework. The lattice constant is found to vary linearly with Ga-concentration. The magnetic moment changes for a critical pressure. At x=0.75, a rather abrupt onset of the magnetic moment from 0 to 2 {mu}{sub B} at P{sub cr}{approx}22.8 GPa is observed. For x=0.25 and 0.50 Ga concentrations, the magnetic moment increases gradually when the pressure decreases toward the equilibrium value. We study the transition pressure dependence to a ferromagnetic phase near the onset of magnetic moment for each Ga{sub x}V{sub 1-x}N compounds. The calculation of the density of states with Ga concentration is carried out considering two spin polarizations. The results reveal that for x=0.75 the compound behaves as a conductor for the spin-up polarization and that the density of states for spin-down polarization is zero at the Fermi level. At this concentration the compound presents a half metallic behavior; therefore this material could be potentially useful as spin injector. At high pressures P>P{sub cr} the compounds exhibit a metallic behavior.

  5. Theoretical description of electronically excited vinylidene up to 10 eV: First high level ab initio study of singlet valence and Rydberg states

    Energy Technology Data Exchange (ETDEWEB)

    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

  6. Electron super-rich radicals in the gas phase. A neutralization-reionization mass spectrometric and ab initio/RRKM study of diaminohydroxymethyl and triaminomethyl radicals.

    Science.gov (United States)

    Hao, Changtong; Seymour, Jennifer L; Turecek, Frantisek

    2007-09-13

    Diaminohydroxymethyl (1) and triaminomethyl (2) radicals were generated by femtosecond collisional electron transfer to their corresponding cations (1+ and 2+, respectively) and characterized by neutralization-reionization mass spectrometry and ab initio/RRKM calculations at correlated levels of theory up to CCSD(T)/aug-cc-pVTZ. Ion 1+ was generated by gas-phase protonation of urea which was predicted to occur preferentially at the carbonyl oxygen with the 298 K proton affinity that was calculated as PA = 875 kJ mol-1. Upon formation, radical 1 gains vibrational excitation through Franck-Condon effects and rapidly dissociates by loss of a hydrogen atom, so that no survivor ions are observed after reionization. Two conformers of 1, syn-1 and anti-1, were found computationally as local energy minima that interconverted rapidly by inversion at one of the amine groups with a <7 kJ mol-1 barrier. The lowest energy dissociation of radical 1 was loss of the hydroxyl hydrogen atom from anti-1 with ETS = 65 kJ mol-1. The other dissociation pathways of 1 were a hydroxyl hydrogen migration to an amine group followed by dissociation to H2N-C=O* and NH3. Ion 2+ was generated by protonation of gas-phase guanidine with a PA = 985 kJ mol-1. Electron transfer to 2+ was accompanied by large Franck-Condon effects that caused complete dissociation of radical 2 by loss of an H atom on the experimental time scale of 4 mus. Radicals 1 and 2 were calculated to have extremely low ionization energies, 4.75 and 4.29 eV, respectively, which belong to the lowest among organic molecules and bracket the ionization energy of atomic potassium (4.34 eV). The stabilities of amino group containing methyl radicals, *CH2NH2, *CH(NH2)2, and 2, were calculated from isodesmic hydrogen atom exchange with methane. The pi-donating NH2 groups were found to increase the stability of the substituted methyl radicals, but the stabilities did not correlate with the radical ionization energies.

  7. Supplementary examination of alternative materials in a model steam generator: Volume 3, tube characterization by metallography and transmission electron microscopy: Final report

    Energy Technology Data Exchange (ETDEWEB)

    Krupowicz, J.J.; Stubbins, J.F.; Mehler, M.

    1988-10-01

    The microstructural characteristics of current and candidate alloys for steam generator heat transfer tubing were determined utilizing a variety of techniques. Mill annealed heats of Alloys 690 and 800NG were examined as well as heats of Alloy 600 in the mill annealed, process stabilized, sensitized and thermally treated conditions. Characterization included optical microscopy, transmission electron microscopy and scanning transmission electron microscopy of these materials in their pre- and post-test conditions (i.e., archive and exposure for 11,328 hours to 621/degree/F primary temperature). The results were utilized to elicit comparisons of these materials to stress corrosion cracking resistance in sulfate faulted secondary environments. 83 figs., 8 tabs.

  8. On X-ray tube spectra, the dependence on the angular and electron energy of X-rays from the targets

    Science.gov (United States)

    Shaltout, A. A.

    2007-03-01

    An algorithm was developed for the theoretical intensities of both X-ray continuum and characteristic K-radiation (K{α 1}, K{α 2}, K{α }, K{β 1}, K{β 2}, K{β 3}, K{β 13}, K{β 4} and K{β 5}) of different target materials (Cr, Cu, Rh, Mo, W, Ag and Au) at different electron incidence angles (0.01circ 90circ), different take-off angles of the photon emission (0.01circ 90circ) and different X-ray tube voltages. It was found that the intensities of continuum and characteristic X-rays increase with increasing take-off angle and the take-off angle is inversely proportional to the absorption path of X-rays in the target. At take-off angles of 20circ or more, the flux of the X-ray spectra remains practically independent of the take-off angle. Furthermore, at the optimum electron incidence angle and take-off angle of emitted X-ray photons, the dependence of X-ray tube spectra on applied voltage was also investigated.

  9. Assessment of Solder Interconnect Integrity in Dismantled Electronic Components from N57 and B61 Tube-Type Radars

    Energy Technology Data Exchange (ETDEWEB)

    Rejent, J.A.; Vianco, P.T.; Woodrum, R.A.

    1999-07-01

    Aging analyses were performed on solder joints from two radar units: (1) a laboratory, N57 tube-type radar unit and (2) a field-returned, B61-0, tube-type radar unit. The cumulative temperature environments experienced by the units during aging were calculated from the intermetallic compound layer thickness and the mean Pb-rich phase particle size metrics for solder joints in the units, assuming an aging time of 35 years for both radars. Baseline aging metrics were obtained from a laboratory test vehicle assembled at AS/FM and T; the aging kinetics of both metrics were calculated from isothermal aging experiments. The N57 radar unit interconnect board solder joints exhibited very little aging. The eyelet solder joints did show cracking that most likely occurred at the time of assembly. The eyelet, SA1126 connector solder joints, showed some delamination between the Cu pad and underlying laminate. The B61 field-returned radar solder joints showed a nominal degree of aging. Cracking of the eyelet solder joints was observed. The Pb-rich phase particle measurements indicated additional aging of the interconnects as a result of residual stresses. Cracking of the terminal pole connector, pin-to-pin solder joint was observed; but it was not believed to jeopardize the electrical functionality of the interconnect. Extending the stockpile lifetime of the B61 tube-type radar by an additional 20 years would not be impacted by the reliability of the solder joints with respect to further growth of the intermetallic compound layer. Additional coarsening of the Pb-rich phase will increase the joints' sensitivity to thermomechanical fatigue.

  10. Ab Initio Calculation of 4f→5d Transition Energy and Electronic Structure of Ce3+ Doped in LiYF4 Crystal

    Institute of Scientific and Technical Information of China (English)

    Jiang Ying; Zeng Zhi; Xia Shangda; Yin Min

    2005-01-01

    The electronic structures of LiYF4:Ce3+ and LiYF4 crystals simulated by an embedded (in a microcrystal containing 1938 ions) cluster CeY4Li8F24, and Y5Li8F24 respectively, were computed by the ab initio self-consistent relativistic DV-Xa(discrete variational Xa) method. The ground-state calculation showed that only the lowest 5d level Ed of Ce3+ ion lies around the BCB (bottom of the conduction band) while the lowest 4f levels is 2.5 eV lower than BCB. The CB states consist of 4p of Y mixed with 5d of Ce, even for the wavefunctions (WFS) of Ed under BCB there are still 24% of Y-4p and 9% of F-2p as components. Furthermore, transition state (TS) calculation was performed in this work to obtain the 4f→5d transition energies Efd, to improve the calculation of Ref.[6] in which a small CeF8 cluster embedded in an array of point charge was used and the results of ground-state calculation were roughly used to compare directly with the observed 4f→5d transition energies. The ionic radius of Ce3+ is larger than that of Y3+, for modeling approximately the lattice relaxation, we simply let the eight fluorine ions of the nearest-neighbor and next-nearest-neighbor move out radially and simultaneously. As results, the CeY4Li8F24 cluster with 4.56% outward relaxation of the eight fluorines has the lowest total energy and gave satisfactory 4f→5d energies Efd, but the calculated ground-state Ed is 0.68 eV higher than BCB. For another cluster with 7.36% outward relaxation the Ed is 0.43 eV lower than BCB, which makes the observation of fine structure (including zero-phonon line) of the lowest 5d band understandable easier, but the splits between the transition energies Efd were not as good as the former. Therefore, we consider the relaxation is somehow around 4.56%~7.36% outward, not as large as 10%.

  11. Tracheostomy tubes.

    Science.gov (United States)

    Hess, Dean R; Altobelli, Neila P

    2014-06-01

    Tracheostomy tubes are used to administer positive-pressure ventilation, to provide a patent airway, and to provide access to the lower respiratory tract for airway clearance. They are available in a variety of sizes and styles from several manufacturers. The dimensions of tracheostomy tubes are given by their inner diameter, outer diameter, length, and curvature. Differences in dimensions between tubes with the same inner diameter from different manufacturers are not commonly appreciated but may have important clinical implications. Tracheostomy tubes can be cuffed or uncuffed and may be fenestrated. Some tracheostomy tubes are designed with an inner cannula. It is important for clinicians caring for patients with a tracheostomy tube to appreciate the nuances of various tracheostomy tube designs and to select a tube that appropriately fits the patient. The optimal frequency of changing a chronic tracheostomy tube is controversial. Specialized teams may be useful in managing patients with a tracheostomy. Speech can be facilitated with a speaking valve in patients with a tracheostomy tube who are breathing spontaneously. In mechanically ventilated patients with a tracheostomy, a talking tracheostomy tube, a deflated cuff technique with a speaking valve, or a deflated cuff technique without a speaking valve can be used to facilitate speech. Copyright © 2014 by Daedalus Enterprises.

  12. Towards a more comprehensive microstructural analysis of Zr-2.5Nb pressure tubing using image analysis and electron backscattered diffraction (EBSD)

    Energy Technology Data Exchange (ETDEWEB)

    Hovington, P., E-mail: hovington.pierre@ireq.c [Materials Science, Institut de recherche d' Hydro-Quebec, 1800 Lionel-Boulet, Varennes, Quebec, J3X 1S1 (Canada); Pinard, P.T. [Mining and Materials Engineering Department, McGill University, 3610 University St., Montreal, Quebec, H3A 2B2 (Canada); Lagace, M.; Rodrigue, L. [Materials Science, Institut de recherche d' Hydro-Quebec, 1800 Lionel-Boulet, Varennes, Quebec, J3X 1S1 (Canada); Gauvin, R. [Mining and Materials Engineering Department, McGill University, 3610 University St., Montreal, Quebec, H3A 2B2 (Canada); Trudeau, M.L. [Materials Science, Institut de recherche d' Hydro-Quebec, 1800 Lionel-Boulet, Varennes, Quebec, J3X 1S1 (Canada)

    2009-08-15

    Zr-2.5Nb pressure tubes used in CANDU (CANada Deuterium Uranium) reactors have a very complex microstructure, with two major crystallographic phases, {alpha} and {beta}. These phases include a fair amount of deformation from the extrusion process and the cold working ({approx}25%) performed at the end of the manufacturing process. This microstructure (texture, grain aspect ratio, etc.) changes along the tube's length and differs from tube to tube. In order to better understand the deformation mechanisms, these microstructural differences must be statistically characterized. Scanning electron microscopy combined with direct image analysis or with electron backscattered diffraction (EBSD) are good techniques for carrying out such a measurement. However it is not possible, using specimen preparation methods specific for each of these techniques, to reveal all of the grain and phase boundaries. We have thus developed post-treatment algorithms to be able to partially analyze the revealed Zr-2.5Nb microstructure. The first algorithm was used for image analysis treatments of micrographs taken at 5 kV on the radial-tangential plane of etched samples using a reactive ion etch (RIE, CF{sub 4} + O{sub 2}). The second was developed for EBSD grain mapping and can be used to characterize {alpha}-Zr grain shape and orientation. The two techniques are complementary: EBSD gives information about the micro-texture and the relationship between the microstructure and micro-texture while image analyses of SEM micrographs reveal the direction and distribution of the {alpha}-Zr lamellae more easily and over a greater sample area than EBSD. However, the SEM micrographs that were used did not reveal any grain boundary (only phase boundary). An analysis of EBSD grain maps reveals that the average {alpha}-Zr grain size, mainly in the elongated direction (tangential), is smaller than what is normally obtained from an image analysis of SEM micrographs. The grain size distribution of type

  13. Ab initio and Monte Carlo investigations of structural, electronic and magnetic properties of new ferromagnetic Heusler alloys with high Curie temperatures

    Energy Technology Data Exchange (ETDEWEB)

    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

  14. Assessment of in vivo behavior of polymer tube nerve grafts simultaneously with the peripheral nerve regeneration process using scanning electron microscopy technique.

    Science.gov (United States)

    Szarek, Dariusz; Marycz, Krzysztof; Laska, Jadwiga; Bednarz, Paulina; Jarmundowicz, Włodzimierz

    2013-01-01

    In this study, scanning electron microscopy (SEM) has been applied for instantaneous assessment of processes occurring at the site of regenerating nerve. The technique proved to be especially useful when an artificial implant should have been observed but have not yet been extensively investigated before for assessment of nerve tissue. For in vivo studies, evaluation of implant's morphology and its neuroregenerative properties is of great importance when new prototype is developed. However, the usually applied histological techniques require separate and differently prepared samples, and therefore, the results are never a 100% comparable. In our research, we found SEM as a technique providing detailed data both on an implant behavior and the nerve regeneration process inside the implant. Observations were carried out during 12-week period on rat sciatic nerve injury model reconstructed with nerve autografts and different tube nerve grafts. Samples were analyzed with haematoxylin-eosin (HE), immunocytochemical staining for neurofillament and S-100 protein, SEM, TEM, and the results were compared. SEM studies enabled to obtain characteristic pictures of the regeneration process similarly to TEM and histological studies. Schwann cell transformation and communication as well as axonal outgrowth were identified, newly created and matured axons could be recognized. Concurrent analysis of biomaterial changes in the implant (degradation, collapsing of the tube wall, migration of alginate gel) was possible. This study provides the groundwork for further use of the described technique in the nerve regeneration studies.

  15. Electronic setup for fluorescence emission measurements and long-time constant-temperature maintenance of Single-Walled Carbon Nano-Tubes in water solutions

    Directory of Open Access Journals (Sweden)

    De Rosa Matteo

    2017-03-01

    Full Text Available In our previous research we have observed that the fluorescence emission from water solutions of Single-Walled Carbon Nano-Tubes (SWCNT, excited by a laser with a wavelength of 830nm, diminishes with the time. We have already proved that such a fading is a function of the storage time and the storage temperature. In order to study the emission of the SWCNT as a function of these two parameters we have designed and realized a special measurement compartment with a cuvette holder where the SWCNT solutions can be measured and stored at a fixed constant temperature for periods of time as long as several weeks. To maintain the measurement setup under a constant temperature we have designed special experimental setup based on two Peltier cells with electronic temperature control.

  16. Electronic setup for fluorescence emission measurements and long-time constant-temperature maintenance of Single-Walled Carbon Nano-Tubes in water solutions

    Science.gov (United States)

    De Rosa, Matteo; De Nardo, Laura; Bello, Michele; Uzunov, Nikolay

    2017-03-01

    In our previous research we have observed that the fluorescence emission from water solutions of Single-Walled Carbon Nano-Tubes (SWCNT), excited by a laser with a wavelength of 830nm, diminishes with the time. We have already proved that such a fading is a function of the storage time and the storage temperature. In order to study the emission of the SWCNT as a function of these two parameters we have designed and realized a special measurement compartment with a cuvette holder where the SWCNT solutions can be measured and stored at a fixed constant temperature for periods of time as long as several weeks. To maintain the measurement setup under a constant temperature we have designed special experimental setup based on two Peltier cells with electronic temperature control.

  17. Electronic structure and magnetic properties of doped Al1- x Ti x N ( x = 0.03, 0.25) compositions based on cubic aluminum nitride from ab initio simulation data

    Science.gov (United States)

    Bannikov, V. V.; Beketov, A. R.; Baranov, M. V.; Elagin, A. A.; Kudyakova, V. S.; Shishkin, R. A.

    2016-05-01

    The phase stability, electronic structure, and magnetic properties of Al1- x Ti x N compositions based on the metastable aluminum nitride modification with the rock-salt structure at low ( x = 0.03) and high ( x = 0.25) concentrations of titanium in the system have been investigated using the results of ab initio band calculations. It has been shown that, at low values of x, the partial substitution is characterized by a positive enthalpy, which, however, changes sign with an increase in the titanium concentration. According to the results of the band structure calculations, the doped compositions have electronic conductivity. For x = 0.03, titanium impurity atoms have local magnetic moments (˜0.6 μB), and the electronic spectrum is characterized by a 100% spin polarization of near-Fermi states. Some of the specific features of the chemical bonding in Al1- x Ti x N cubic phases have been considered.

  18. Literature search for ceramic vacuum tubes

    Energy Technology Data Exchange (ETDEWEB)

    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)

  19. 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

    Energy Technology Data Exchange (ETDEWEB)

    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.

  20. The infrared spectrum of spessartine Mn3Al2Si3O12 : An ab initio all electron simulation with five different functionals (LDA, PBE, PBESOL, B3LYP and PBE0)

    Science.gov (United States)

    Maschio, L.; Ferrabone, M.; Meyer, A.; Garza, J.; Dovesi, R.

    2011-01-01

    The performance of five different density functionals (LDA, PBE, PBESOL, B3LYP and PBE0) in describing the infrared spectrum of a crystalline periodic system with a large unit cell (spessartine, 80 atoms in the primitive cell) is studied by using the periodic ab initio CRYSTAL09 code and an all electron basis set. The transverse (TO) and longitudinal (LO) optical branches of the 17 IR active modes are evaluated together with the oscillator strengths and the high frequency dielectric tensor ɛ∞ . These ingredients permit to compute the dielectric function ɛ (ν) , and then the reflectance spectrum R (ν) , which is compared with experiment.

  1. Ab initio study of transport properties in defected carbon nanotubes: an O(N) approach

    Energy Technology Data Exchange (ETDEWEB)

    Biel, Blanca; GarcIa-Vidal, F J; Flores, Fernando [Departamento de Fisica Teorica de la Materia Condensada, Universidad Autonoma de Madrid, E-28049 Madrid (Spain); Rubio, Angel [European Theoretical Spectroscopy Facility (ETSF), Departamento de Fisica de Materiales, Universidad PaIs Vasco, Edificio Korta, Avenida Tolosa 72, 20018 San Sebastian (Spain)], E-mail: blanca.biel@cea.fr

    2008-07-23

    A combination of ab initio simulations and linear-scaling Green's functions techniques is used to analyze the transport properties of long (up to 1 {mu}m) carbon nanotubes with realistic disorder. The energetics and the influence of single defects (monovacancies and divacancies) on the electronic and transport properties of single-walled armchair carbon nanotubes are analyzed as a function of the tube diameter by means of the local orbital first-principles Fireball code. Efficient O(N) Green's functions techniques framed within the Landauer-Buettiker formalism allow a statistical study of the nanotube conductance averaged over a large sample of defected tubes and thus extraction of the nanotube localization length. The cases of zero and room temperature are both addressed.

  2. Ab initio effective core potentials including relativistic effects and their application to the electronic structure calculations of heavy atoms and molecules

    Energy Technology Data Exchange (ETDEWEB)

    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.

  3. Ab initio density functional theory investigation of crystalline bundles of polygonized single-walled silicon carbide nanotubes

    Energy Technology Data Exchange (ETDEWEB)

    Moradian, Rostam; Behzad, Somayeh; Chegel, Raad [Physics Department, Faculty of Science, Razi University, Kermanshah (Iran, Islamic Republic of)], E-mail: moradian.rostam@gmail.com

    2008-11-19

    By using ab initio density functional theory, the structural characterizations and electronic properties of two large-diameter (13, 13) and (14, 14) armchair silicon carbide nanotube (SiCNT) bundles are investigated. Full structural optimizations show that the cross sections of these large-diameter SiCNTs in the bundles have a nearly hexagonal shape. The effects of inter-tube coupling on the electronic dispersions of large-diameter SiCNT bundles are demonstrated. By comparing the band structures of the triangular lattices of (14, 14) SiCNTs with nearly hexagonal and circular cross sections we found that the polygonization of the tubes in the bundle leads to a further dispersion of the occupied bands and an increase in the bandgap by 0.18 eV.

  4. Ab initio density functional theory investigation of crystalline bundles of polygonized single-walled silicon carbide nanotubes.

    Science.gov (United States)

    Moradian, Rostam; Behzad, Somayeh; Chegel, Raad

    2008-11-19

    By using ab initio density functional theory, the structural characterizations and electronic properties of two large-diameter (13, 13) and (14, 14) armchair silicon carbide nanotube (SiCNT) bundles are investigated. Full structural optimizations show that the cross sections of these large-diameter SiCNTs in the bundles have a nearly hexagonal shape. The effects of inter-tube coupling on the electronic dispersions of large-diameter SiCNT bundles are demonstrated. By comparing the band structures of the triangular lattices of (14, 14) SiCNTs with nearly hexagonal and circular cross sections we found that the polygonization of the tubes in the bundle leads to a further dispersion of the occupied bands and an increase in the bandgap by 0.18 eV.

  5. Ab initio calculations of the atomic and electronic structure of layered Ba{sub 0.5}Sr{sub 0.5}TiO{sub 3} structures

    Energy Technology Data Exchange (ETDEWEB)

    Piskunov, S. [Institute of Solid State Physics, University of Latvia, Kengaraga 8, LV-1063 Riga (Latvia); Kotomin, E.A. [Institute of Solid State Physics, University of Latvia, Kengaraga 8, LV-1063 Riga (Latvia) and Max-Planck-Institut fuer Festkoerperforschung, Heisenbergstrasse 1, 70569 Stuttgart (Germany)]. E-mail: kotomin@latnet.lv; Fuks, D. [Materials Engineering Department, Ben-Gurion University of the Negev, POB 653, Beer-Sheva (Israel); Dorfman, S. [Department of Physics, Technion- Israel Institute of Technology, Haifa 32000 (Israel)

    2005-04-25

    Understanding of the atomic and electronic structure of Ba{sub c}Sr{sub 1-c}TiO{sub 3} (BST) solid solutions is important for several applications including the non-volatile ferroelectric memories (dynamic random access memory, DRAM). We present results of ab initio calculations of several spatial arrangements of Ba{sub 0.5}Sr{sub 0.5}TiO{sub 3} solid solutions based on DFT-HF B3PW hybrid method. We calculate the atomic and electronic structure, the effective charges, interatomic bond populations, the electronic density distribution, and densities of states for three layered structures with the same composition. The suggested method reproduces experimental lattice parameters of both pure BaTiO{sub 3} and SrTiO{sub 3}. The calculated optical band gaps for the pure SrTiO{sub 3} and BaTiO{sub 3} are in a good agreement with experimental data, much better than those from the standard LDA or HF calculations. In the studied BST structures with the equiatomic composition (c = 0.5) the gap is reduced by ca. 0.2 eV. The electron density maps demonstrate the covalency effects in the Ti-O bonding. The electron density near the Sr atoms is stronger localized, as compared with the Ba ions.

  6. Gastrostomy Tube (G-Tube)

    Science.gov (United States)

    ... the recovery room, sometimes called the "post-op" (post-operative) room or PACU (post-anesthesia care unit), and ... site; discharge that's yellow, green, or foul-smelling; fever) excessive bleeding or drainage from the tube site ...

  7. Guided-Ion-Beam and ab Initio Study of the Li+, K+, and Rb+ Association Reactions with Gas-Phase Butanone and Cyclohexanone in Their Ground Electronic States

    Science.gov (United States)

    Lucas, J. M.; de Andrés, J.; López, E.; Albertí, M.; Bofill, J. M.; Bassi, D.; Ascenzi, D.; Tosi, P.; Aguilar, A.

    2009-08-01

    The association reactions between Li+, K+, and Rb+ (M) and butanone and cyclohexanone molecules under single collision conditions have been studied using a radiofrequency-guided ion-beam apparatus, characterizing the adducts by mass spectrometry. The excitation function for the [M-(molecule)]+ adducts (in arbitrary units) has been obtained at low collision energies in the 0.10 eV up to a few eV range in the center of mass frame. The measured relative cross sections decrease when collision energy increases, showing the expected energy dependence for adduct formation. The energetics and structure of the different adducts have been calculated ab initio at the MP2(full) level, showing that the M+-molecule interaction takes place through the carbonyl oxygen atom, as an example of a nontypical covalent chemical bond. The cross-section energy dependence and the role of radiative cooling rates allowing the stabilization of the collision complexes are also discussed.

  8. Is the regulation of the electronic properties of organic molecules by polynuclear superhalogens more effective than that by mononuclear superhalogens? A high-level ab initio case study.

    Science.gov (United States)

    Li, Miao-Miao; Li, Jin-Feng; Bai, Hongcun; Sun, Yin-Yin; Li, Jian-Li; Yin, Bing

    2015-08-21

    The regulation of the electronic properties of organic molecules induced by polynuclear superhalogens is theoretically explored here for sixteen composite structures. It is clearly indicated by the higher vertical electron detachment energy (VDE) that polynuclear superhalogens are more effective in regulating the electronic properties than mononuclear structures. However, this enhanced regulation is not only determined by superhalogens themselves but also related to the distribution of the extra electron of the final composites. The composites, in which the extra electron is mainly aggregated into the superhalogen moiety, will possess higher VDE values, as reported in the case of C1', 7.12 eV at the CCSD(T) level. This is probably due to the fact that, compared with organic molecules, superhalogens possess stronger attraction towards the extra electron and thus should lead to lower energies of the extra electrons and to higher VDE values eventually. Compared with CCSD(T), the Outer Valence Green's Function (OVGF) method fails completely for composite structures containing Cl atoms, while MP2 results are generally consistent in terms of the relative order of VDEs. Actually if the extra electron distribution of the systems could be approximated by the HOMO, the results at the OVGF level will be consistent with the CCSD(T) results. Conversely, the difference in VDEs between OVGF and CCSD(T) is significantly large. Besides superhalogen properties, the structures, relative stabilities and thermodynamic stabilities with respect to various fragmentation channels were also investigated for all the composite structures.

  9. Ultra-fast framing camera tube

    Science.gov (United States)

    Kalibjian, Ralph

    1981-01-01

    An electronic framing camera tube features focal plane image dissection and synchronized restoration of the dissected electron line images to form two-dimensional framed images. Ultra-fast framing is performed by first streaking a two-dimensional electron image across a narrow slit, thereby dissecting the two-dimensional electron image into sequential electron line images. The dissected electron line images are then restored into a framed image by a restorer deflector operated synchronously with the dissector deflector. The number of framed images on the tube's viewing screen is equal to the number of dissecting slits in the tube. The distinguishing features of this ultra-fast framing camera tube are the focal plane dissecting slits, and the synchronously-operated restorer deflector which restores the dissected electron line images into a two-dimensional framed image. The framing camera tube can produce image frames having high spatial resolution of optical events in the sub-100 picosecond range.

  10. Towards relativistic quantum chemistry. On the AB INITO calculation of relativistic electron wave functions for molecules in the hartree-fock-dirac approximation.

    NARCIS (Netherlands)

    Aerts, Patrick Johan Coenraad

    1986-01-01

    Computational Theoretical Chemnistry is a research area which, as far as electronic structure problems are concerned, encompasses essentially the development of theoretically sound, yet computionally feasable quantum mechanical models for atoms melecules and the solid state. ... Zie: Introduction

  11. Conformational analysis of an acyclic tetrapeptide: ab-initio structure determination from X-ray powder diffraction, Hirshfeld surface analysis and electronic structure.

    Science.gov (United States)

    Das, Uday; Naskar, Jishu; Mukherjee, Alok Kumar

    2015-12-01

    A terminally protected acyclic tetrapeptide has been synthesized, and the crystal structure of its hydrated form, Boc-Tyr-Aib-Tyr-Ile-OMe·2H2O (1), has been determined directly from powder X-ray diffraction data. The backbone conformation of tetrapeptide (1) exhibiting two consecutive β-turns is stabilized by two 4 → 1 intramolecular N-H · · · O hydrogen bonds. In the crystalline state, the tetrapeptide molecules are assembled through water-mediated O-H · · · O hydrogen bonds to form two-dimensional molecular sheets, which are further linked by intermolecular C-H · · · O hydrogen bonds into a three-dimensional supramolecular framework. The molecular electrostatic potential (MEP) surface of (1) has been used to supplement the crystallographic observations. The nature of intermolecular interactions in (1) has been analyzed quantitatively through the Hirshfeld surface and two-dimensional fingerprint plot. The DFT optimized molecular geometry of (1) agrees closely with that obtained from the X-ray structure analysis. The present structure analysis of Boc-Tyr-Aib-Tyr-Ile-OMe·2H2 O (1) represents a case where ab-initio crystal structure of an acyclic tetrapeptide with considerable molecular flexibility has been accomplished from laboratory X-ray powder diffraction data.

  12. Experimental cross-sections energy dependence and an ab initio electronic structure survey of the ground singlet potential surface for reactive Li(+) + n-C(3)H(7)Cl collisions at low energies.

    Science.gov (United States)

    Lucas, José María; de Andrés, Jaime; Albertí, Margarita; Bofill, Josep Maria; Bassi, Davide; Aguilar, Antonio

    2010-11-07

    Reactive collisions between n-C(3)H(7)Cl molecules and lithium ions both in their ground electronic state have been studied in the 0.05-7.00 eV center of mass energy range using an octopole radio frequency guided-ion beam apparatus developed in our laboratory and recently modified. At low collision energies, dehydrohalogenation reactions leading to Li(C(3)H(6))(+) and Li(HCl)(+) are the main reaction channels, while on increasing energies C(3)H(7)(+) and C(2)H(3)(+) formation become dominant. Cross section energy dependences in arbitrary units for all these reactions have been measured. Also, ab initio electronic structure calculations at the MP2 level have been performed to obtain information about the potential energy surface on which the reactive processes take place. The reactants' entrance channel leads to the formation of a stable [Li-n-C(3)H(7)Cl](+) ion-molecule adduct that, following an intrinsic-reaction-coordinate pathway and surmounting a transition state, isomerizes to [Li-i-C(3)H(7)Cl](+). From this second minimum, dehydrohalogenation reactions for both n-C(3)H(7)Cl and i-C(3)H(7)Cl share a common reaction pathway leading to the same products. All potential barriers explored by reactions always lie below the reactants' energy. The entrance reaction channel [Li-n-C(3)H(7)Cl](+) adduct also leads adiabatically to C(3)H(7)(+) formation which, on increasing collision energy generates C(2)H(3)(+)via a unimolecular decomposition. A qualitative interpretation of the experimental results based on our ab initio calculations is also given.

  13. Electronic structure, magnetic and thermal properties of Rh{sub 2}MnZ (Z=Ge, Sn, Pb) compounds under pressure from ab-initio quasi-harmonic method

    Energy Technology Data Exchange (ETDEWEB)

    Benkhelifa, F.Z.; Lekhal, A.; Méçabih, S., E-mail: mecabihsa@yahoo.com; Abbar, B.; Bouhafs, B.

    2014-12-15

    We have investigated the electronic structure, magnetic and thermal properties of the ternary full-Heusler alloys Rh{sub 2}MnZ (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 Rh{sub 2}MnZ (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 Rh{sub 2}MnZ (Z=Ge, Sn, Pb). • Thermodynamic properties of Rh{sub 2}MnZ (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.

  14. Atomic arrangement and electron band structure of Si(1 1 1)-ß-\\sqrt{3}\\times \\sqrt{3} -Bi reconstruction modified by alkali-metal adsorption: ab initio study

    Science.gov (United States)

    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)\\sqrt{3}× \\sqrt{3} -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 {{T}4} 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)\\sqrt{3}× \\sqrt{3} -Bi surfaces modified by alkali metal adsorption as a set of material systems showing promise for spintronic applications.

  15. 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.

    Science.gov (United States)

    Eremeev, S V; Chukurov, E N; Gruznev, D V; Zotov, A V; Saranin, A A

    2015-08-05

    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.

  16. Ab initio study of the structural, magnetic, and electronic properties of copper and silver clusters and their alloys with one palladium atom

    Directory of Open Access Journals (Sweden)

    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.

  17. Ab initio study of the structural, electronic and optical properties of BAs and BN compounds and BN{sub x}As{sub 1−x} alloys

    Energy Technology Data Exchange (ETDEWEB)

    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.

  18. The electronic structure of sulfonamidyl radicals. An ESR spectroscopic and ab-initio MO study of sulfonamidyl and some carboxamidyl radicals

    NARCIS (Netherlands)

    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 intere

  19. Basic electronics

    CERN Document Server

    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

  20. An ab initio study of the electronic structure and optical properties of CdS{sub 1-x}Te{sub x} alloys

    Energy Technology Data Exchange (ETDEWEB)

    Al-Douri, Y.; Ahmad, S.; Hashim, U. [Institute of Nano Electronic Engineering, University Malaysia Perlis, Kangar, Perlis (Malaysia); Reshak, Ali Hussain [Institute of Nano Electronic Engineering, University Malaysia Perlis, Kangar, Perlis (Malaysia); Institute of Physical Biology, South Bohemia University, Nove Hrady (Czech Republic); Baaziz, H.; Charifi, Z. [Physics Department, Faculty of Science and Engineering, University of M' sila (Algeria); Khenata, R. [Laboratoire de Physique Quantique et de Modelisation Mathematique (LPQ3M), Universite de Mascara (Algeria); Department of Physics and Astronomy, Faculty of Science, King Saud University, Riyadh (Saudi Arabia)

    2010-12-15

    The structural, electronic and optical properties of cubic CdS{sub 1-x}Te{sub x} alloys, with Te-concentrations varying from 0% up to 100% are investigated. The calculations are based on the total-energy calculations using the full potential-linearized augmented plane wave (FP-LAPW) method. The exchange and correlation potential is treated by the generalized-gradient approximation (GGA) for the total-energy calculations, while for electronic properties in addition to that the Engel-Vosko (EV-GGA) formalism was also applied. The ground state properties for all Te-concentrations are presented. The optical dielectric constant is also determined for both the binary and their related ternary alloys. (author)

  1. Ab initio density functional theory investigation of the structural, electronic and optical properties of Ca3Sb2 in hexagonal and cubic phases

    Science.gov (United States)

    Arghavani Nia, Borhan; Sedighi, Matin; Shahrokhi, Masoud; Moradian, Rostam

    2013-11-01

    A density functional theory study of structural, electronical and optical properties of Ca3Sb2 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 Ca3Sb2 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.

  2. Chest tube insertion

    Science.gov (United States)

    ... tube insertion; Insertion of tube into chest; Tube thoracostomy; Pericardial drain ... Kirsch TD, Sax J. Tube thoracostomy. In: Roberts JR, ed. Roberts and ... . 6th ed. Philadelphia, PA: Elsevier Saunders; 2014:chap 10.

  3. Jejunostomy feeding tube

    Science.gov (United States)

    ... page: //medlineplus.gov/ency/patientinstructions/000181.htm Jejunostomy feeding tube To use the sharing features on this ... vomiting Your child's stomach is bloated Alternate Names Feeding - jejunostomy tube; G-J tube; J-tube; Jejunum ...

  4. Gas phase ion chemistry of coumarins: ab initio calculations used to ...

    African Journals Online (AJOL)

    Gas phase ion chemistry of coumarins: ab initio calculations used to justify ... and quadrupole mass spectrometer (qMS) coupled to a gas chromatograph is ... Ab Initio calculations, Electron ionization, Positive chemical ionization, Negative ...

  5. Thermodynamic prediction of glass formation tendency, cluster-in-jellium model for metallic glasses, ab initio tight-binding calculations, and new density functional theory development for systems with strong electron correlation

    Energy Technology Data Exchange (ETDEWEB)

    Yao, Yongxin [Iowa State Univ., Ames, IA (United States)

    2009-01-01

    also plays an important role, as it may directly track the movement of every atom. Simulation time is a major limit for molecular dynamics, not only because of “slow” computer speed, but also because of the accumulation error in the numerical treatment of the motion equations. There is also a great concern about the reliability of the emperical potentials if using classical molecular dynamics. Ab initio methods based on density functional theory(DFT) do not have this problem, however, it suffers from small simulation cells and is more demanding computationally. When crystal phase is involved, size effect of the simulation cell is more pronounced since long-range elastic energy would be established. Simulation methods which are more efficient in computation but yet have similar reliability as the ab initio methods, like tight-binding method, are highly desirable. While the complexity of metallic glasses comes from the atomistic level, there is also a large field which deals with the complexity from electronic level. The only “ab initio” method applicable to solid state systems is density functional theory with local density approximation( LDA) or generalized gradient approximation(GGA) for the exchange-correlation energy. It is very successful for simple sp element, where it reaches an high accuracy for determining the surface reconstruction. However, there is a large class of materials with strong electron correlation, where DFT based on LDA or GGA fails in a fundamental way. An “ab initio” method which can generally apply to correlated materials, as LDA for simple sp element, is still to be developed. The thesis is prepared to address some of the above problems.

  6. Downhole pulse tube refrigerators

    Energy Technology Data Exchange (ETDEWEB)

    Swift, G.; Gardner, D. [Los Alamos National Lab., NM (United States). Condensed Matter and Thermal Physics Group

    1997-12-01

    This report summarizes a preliminary design study to explore the plausibility of using pulse tube refrigeration to cool instruments in a hot down-hole environment. The original motivation was to maintain Dave Reagor`s high-temperature superconducting electronics at 75 K, but the study has evolved to include three target design criteria: cooling at 30 C in a 300 C environment, cooling at 75 K in a 50 C environment, cooling at both 75 K and 30 C in a 250 C environment. These specific temperatures were chosen arbitrarily, as representative of what is possible. The primary goals are low cost, reliability, and small package diameter. Pulse-tube refrigeration is a rapidly growing sub-field of cryogenic refrigeration. The pulse tube refrigerator has recently become the simplest, cheapest, most rugged and reliable low-power cryocooler. The authors expect this technology will be applicable downhole because of the ratio of hot to cold temperatures (in absolute units, such as Kelvin) of interest in deep drilling is comparable to the ratios routinely achieved with cryogenic pulse-tube refrigerators.

  7. 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

    Energy Technology Data Exchange (ETDEWEB)

    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.

  8. 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

    Energy Technology Data Exchange (ETDEWEB)

    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.

  9. Mechanical and electronic properties of Ag{sub 3}Sn intermetallic compound in lead free solders using ab initio atomistic calculation

    Energy Technology Data Exchange (ETDEWEB)

    Kumar, Santosh, E-mail: skjiitr@gmail.com [Department of Materials Science and Engineering, University of Seoul, 90 JunNong-dong, DongDaeMun-gu, Seoul-130743 (Korea, Republic of); Jung, JaePil, E-mail: jpjung@uos.ac.kr [Department of Materials Science and Engineering, University of Seoul, 90 JunNong-dong, DongDaeMun-gu, Seoul-130743 (Korea, Republic of)

    2013-01-01

    Highlights: Black-Right-Pointing-Pointer Structural, mechanical and electronic properties of Ag{sub 3}Sn determined. Black-Right-Pointing-Pointer Elastic anisotropy of Ag{sub 3}Sn is discussed comprehensively. Black-Right-Pointing-Pointer Scatter in the experimentally obtained elastic modulus values is explained. Black-Right-Pointing-Pointer Electronic properties discussed using overlap population, band structure and DOS. Black-Right-Pointing-Pointer Debye temperature of Ag{sub 3}Sn is estimated to be 251 K. - Abstract: First principle calculations based on density functional theory (DFT) are used to calculate the structural, elastic and electronic properties of tin-silver intermetallic compound (Ag{sub 3}Sn), found mainly in lead free solder joints. In present work, for the exchange-correlation energy, generalized gradient approximation (GGA) functional is used. The calculated lattice constants are found to be within 2% error of the experimental values. All single crystal elastic constants are computed from which values of shear modulus, bulk modulus, Young's modulus and Poisson's ratio for polycrystalline Ag{sub 3}Sn are calculated using Voigt and Hill approximations. To explain the scatter in the experimentally determined values of elastic constants, directional dependence of bulk modulus and Young's modulus are estimated. The values of Young's modulus calculated along different planes are found to be in same range as experimentally determined values. Various anisotropic indices like universal anisotropic index, Zener anisotropic index, shear anisotropic index and others are calculated to study elastic anisotropy. Further anisotropy in Poisson's ratio is studied by calculating their values along six lower-index planes. The value of Debye temperature calculated using elastic data of present work is found be to higher than the values obtained using resistivity measurement, which can be attributed to temperature dependence. Electronic

  10. Study of electronic spectra of free-base porphin and Mg-porphin: comprehensive comparison of variety of ab initio, DFT, and semiempirical methods.

    Science.gov (United States)

    Seda, Josef; Burda, Jaroslav V; Leszczynski, Jerzy

    2005-02-01

    SAC (symmetry adapted cluster)/SAC-CI and CASPT2 (multiconfigurational second-order perturbation theory) electron excitation spectra of free-base porphin and magnesium-porphin were determined using basis set functions augmented by both the polarization and diffuse functions-6-31+G(d). Such basis is recommended for correct description of the spectra because diffuse functions play fundamental roles in the formation of Rydberg MOs. The obtained results indicated that already the lowest roots in A(u), B(1u), B(2g), and B(3g) irreducible representations display Rydberg character. The calculated spectra are in a good agreement with both experimental and recently calculated electronic transitions. It is concluded that the SAC/SAC-CI level spectral lines are significantly affected by configuration selection when energy thresholds 5.0 x 10(-6) and 5.0 x 10(-7) a.u. are used for the determination of ground and excited state properties.

  11. Conformational stability, molecular structure, vibrational, electronic, 1H and 13C spectral analysis of 3-pyridinemethanol using ab-initio/DFT method

    Science.gov (United States)

    Sivaranjani, T.; Periandy, S.; Xavier, S.

    2016-03-01

    The FT-IR and FT-Raman spectra of 3-pyridinemethanol (3PYRM) have been recorded in the regions 4000-400 and 4000-100 cm-1 respectively. The vibrational analysis of 3PYRM was carried out using wavenumbers computed by HF and DFT (B3LYP) methods with 6-311++G (d, p) basis set, along with experimental values. The conformational analyses were performed and the energies of the different possible conformers were determined. The total electron density and MESP surfaces of the molecules were constructed using B3LYP/6-311++G (d, p) method to display nucleophilic and electrophilic region globally. The HOMO and LUMO energies were measured and different reactivity descriptors are discussed the active sites of the molecule. Natural Bond Orbital Analysis is discussed and possible transition are correlated with the electronic transitions. Milliken's net charges and the atomic natural charges are also predicted. The 13C and 1H NMR chemical shifts were computed at the B3LYP/6-311++G (2d, p) level by applying GIAO theory and compared with the experimental spectra recorded using the high resolution of 100 MHz and 400 MHz NMR spectrometer with electromagnetic field strength 9.1T, respectively. The temperature dependence of the thermodynamic properties; heat capacity, entropy and enthalpy for the title compounds were also determined by B3LYP/6-311++G (d, p) method.

  12. Electronic structure and magnetism in Ni{sub 0.0625}Zn{sub 0.9375}O: An ab initio study

    Energy Technology Data Exchange (ETDEWEB)

    Hernandez, Rafael Gonzalez [GFMC, Departamento de Fisica, Universidad del Norte, A. A. 1569, Barranquilla (Colombia) and GEMA, Departamento de Fisica, Universidad Nacional de Colombia, A. A. 5997, Bogota (Colombia)], E-mail: rgonzalezh@unal.edu.co; Perez, William Lopez [GFMC, Departamento de Fisica, Universidad del Norte, A. A. 1569, Barranquilla (Colombia); Jairo Arbey Rodriguez, M. [GEMA, Departamento de Fisica, Universidad Nacional de Colombia, A. A. 5997, Bogota (Colombia)], E-mail: jarodriguezm@unal.edu.co

    2009-09-15

    We carry out first principles spin polarized calculations in order to study the electronic structure and magnetism of Ni{sub 0.0625}Zn{sub 0.9375}O compound using density functional theory (DFT) within a plane-wave ultrasoft pseudopotential scheme. The electronic properties of Ni{sub x}Zn{sub 1-x}O at a concentration of 6.25% are analyzed using a 2x2x2 wurtzite ZnO supercell. We optimize the lattice constants of ZnO pure and Ni{sub 0.0625}Zn{sub 0.9375}O. We observe that if one Zn atom is substituted by one Ni atom in the wurtzite ZnO supercell, the lattice parameters decrease slightly some thousandths of angstrom. We also find a stable ferromagnetic state in Ni doped ZnO with a total magnetization of 2.04{mu}{sub B} per supercell. Using the optimized lattice parameters, we have calculated the band structure and density of states of Ni{sub 0.0625}Zn{sub 0.9375}O.

  13. A comparative ab intio study on structural evolution, stability and electronic properties of undoped and Al-doped GaxNy ( x + y = 4-25 clusters

    Science.gov (United States)

    Shastri, Rajkamal; Kumar Yadav, Anil; Kumar, Devesh

    2017-07-01

    We present a comparative study on structure evolution, binding energies, relative stabilities, electronic and vibrational properties of size-selected GaN and Al-doped GaN clusters by employing B3LYP exchange-correlation function with double- ξ basis set LANL2DZ via the density functional theory (DFT) method. Cube, ring, and rhombus stacks are constructed, and the optimization results suggest that the evolution of basic structural entities of different morphologies from planer rings to nanotubes may be realized by taking into account the stacking mode of stable clusters. We also find that the geometry of each Al-substituted GaN cluster keeps a structure similar to that of the corresponding pure GaN clusters. The stability, IR and Raman activity vary with the growth of units and the stacking mode. The energetic analysis shows that the most stable structure is the 3-dimensional cubic structure. A blue shift in the vibrational frequency of the most intense Raman activity has been observed with variation in size and structure. Moreover, the vibrational properties are significantly affected by the introduction of Al dopants. We also consider parameters, such as HOMO-LUMO gap, ionization potential (IP), electron affinity (EA), dipole moment (DM), chemical potential (CP), chemical hardness (CH), and results were compared and critically discussed for interpretation of the enhanced stability and to extract useful information for their applications.

  14. Traveling-Wave Tubes

    Science.gov (United States)

    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.

  15. Ab-initio study of structural, elastic, electronic and thermodynamic properties of BaxSr1−xS ternary alloys

    Directory of Open Access Journals (Sweden)

    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.

  16. Electronic structure of an oxygen vacancy in Al{sub 2}O{sub 3} from the results of Ab Initio quantum-chemical calculations and photoluminescence experiments

    Energy Technology Data Exchange (ETDEWEB)

    Pustovarov, V. A. [Ural State Technical University (Russian Federation); Aliev, V. Sh.; Perevalov, T. V., E-mail: timson@isp.nsc.ru; Gritsenko, V. A., E-mail: grits@isp.nsc.ru [Russian Academy of Sciences, Institute of Semiconductor Physics, Siberian Branch (Russian Federation); Eliseev, A. P. [Russian Academy of Sciences, Institute of Geology and Mineralogy, Siberian Branch (Russian Federation)

    2010-01-15

    The electronic structure of an oxygen vacancy in {alpha}-Al{sub 2}O{sub 3} and {gamma}-Al{sub 2}O{sub 3} is calculated. The calculation predicts an absorption peak at an energy of 6.4 and 6.3 eV in {alpha}-Al{sub 2}O{sub 3} and {gamma}-Al{sub 2}O{sub 3}, respectively. The luminescence and luminescence excitation spectra of amorphous Al{sub 2}O{sub 3} are measured using synchrotron radiation. The presence of a luminescence band at 2.9 eV and a peak at 6.2 eV in the luminescence excitation spectrum indicates the presence of oxygen vacancies in amorphous Al{sub 2}O{sub 3}.

  17. The energetic, electronic and magnetic structures of Fe{sub 2−x}Co{sub x}VSn alloys: Ab-initio calculations

    Energy Technology Data Exchange (ETDEWEB)

    Mahmoud, Nada T.; Khalifeh, Jamil M. [Physics Department, The University of Jordan, Amman 11942 (Jordan); Mousa, Ahmad A., E-mail: amousa@meu.edu.jo [Middle East University, P.O. Box 383, Amman 11831 (Jordan); Juwhari, Hassan K.; Hamad, Bothina A. [Physics Department, The University of Jordan, Amman 11942 (Jordan)

    2013-12-01

    Density Functional Theory (DFT) calculations of a series of the nonstoichiometric Fe{sub 2−x}Co{sub x}VSn 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.

  18. Ab initio based atomic scattering amplitudes and {002} electron structure factors of InxGa1-xAs/GaAs quantum wells

    Science.gov (United States)

    Titantah, J. T.; Lamoen, D.; Schowalter, M.; Rosenauer, A.

    2010-02-01

    The atomic scattering amplitudes of the various atoms of the systems Ga1-xInxAs, GaAs1-xNx and InAs1-xNx are calculated using the density functional theory (DFT) approach. The scattering amplitudes of N, Ga, As and In in the model systems are compared with the frequently used Doyle and Turner values. Deviation from the latter values is found for small scattering vectors (sMASAs) for small scattering vectors (sMASAs are exploited within zero pressure classical Metropolis Monte Carlo (MC), finite temperature calculations to investigate the effect of quantum well size on the electron {002} structure factor (SF) of Ga1-xInxAs quantum wells.

  19. 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

    Institute of Scientific and Technical Information of China (English)

    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.

  20. Direct phase selection of initial phases from single-wavelength anomalous dispersion (SAD) for the improvement of electron density and ab initio structure determination

    Energy Technology Data Exchange (ETDEWEB)

    Chen, Chung-De [National Synchrotron Radiation Research Center, 101 Hsin-Ann Road, Hsinchu 30076, Taiwan (China); National Tsing Hua University, Hsinchu, Taiwan (China); Huang, Yen-Chieh [National Synchrotron Radiation Research Center, 101 Hsin-Ann Road, Hsinchu 30076, Taiwan (China); Chiang, Hsin-Lin [National Tsing Hua University, Hsinchu, Taiwan (China); Hsieh, Yin-Cheng; Guan, Hong-Hsiang; Chuankhayan, Phimonphan [National Synchrotron Radiation Research Center, 101 Hsin-Ann Road, Hsinchu 30076, Taiwan (China); Chen, Chun-Jung, E-mail: cjchen@nsrrc.org.tw [National Synchrotron Radiation Research Center, 101 Hsin-Ann Road, Hsinchu 30076, Taiwan (China); National Tsing Hua University, Hsinchu, Taiwan (China); National Cheng Kung University, Tainan City 701, Taiwan (China); National Cheng Kung University, Tainan City 701, Taiwan (China)

    2014-09-01

    A novel direct phase-selection method to select optimized phases from the ambiguous phases of a subset of reflections to replace the corresponding initial SAD phases has been developed. With the improved phases, the completeness of built residues of protein molecules is enhanced for efficient structure determination. Optimization of the initial phasing has been a decisive factor in the success of the subsequent electron-density modification, model building and structure determination of biological macromolecules using the single-wavelength anomalous dispersion (SAD) method. Two possible phase solutions (ϕ{sub 1} and ϕ{sub 2}) generated from two symmetric phase triangles in the Harker construction for the SAD method cause the well known phase ambiguity. A novel direct phase-selection method utilizing the θ{sub DS} list as a criterion to select optimized phases ϕ{sub am} from ϕ{sub 1} or ϕ{sub 2} of a subset of reflections with a high percentage of correct phases to replace the corresponding initial SAD phases ϕ{sub SAD} has been developed. Based on this work, reflections with an angle θ{sub DS} in the range 35–145° are selected for an optimized improvement, where θ{sub DS} is the angle between the initial phase ϕ{sub SAD} and a preliminary density-modification (DM) phase ϕ{sub DM}{sup NHL}. The results show that utilizing the additional direct phase-selection step prior to simple solvent flattening without phase combination using existing DM programs, such as RESOLVE or DM from CCP4, significantly improves the final phases in terms of increased correlation coefficients of electron-density maps and diminished mean phase errors. With the improved phases and density maps from the direct phase-selection method, the completeness of residues of protein molecules built with main chains and side chains is enhanced for efficient structure determination.

  1. Ab-initio study of structural, elastic, thermal, electronic and magnetic properties of quaternary Heusler alloys CoMnCrZ (Z = Al, As, Si, Ge)

    Science.gov (United States)

    Mohamedi, Mohamed Walid; Chahed, Abbes; Amar, Amina; Rozale, Habib; Lakdja, Abdelaziz; Benhelal, Omar; Sayede, Adlane

    2016-12-01

    First-principles approach is used to study the structural, electronic and magnetic properties of CoMnCrZ (Z = Al, Si, Ge and As) quaternary Heusler compounds, using full-potential linearized augmented plane wave (FP-LAPW) scheme within the generalized gradient approximation (GGA). The computed equilibrium lattice parameters agree well with the available theoretical data. The obtained negative formation energy shows that CoMnCrZ (Z = Al, Si, Ge, As) compounds have strong structural stability. The elastic constants Cij are calculated using the total energy variation with strain technique. The polycrystalline elastic moduli (namely: the shear modulus, Young's modulus, Poisson's ratio, sound velocities, Debye temperature and melting temperature were derived from the obtained single-crystal elastic constants. The ductility mechanism for the studied compounds is discussed via the elastic constants Cij. Our calculations with the GGA approximation predict that CoMnCrGe, CoMnCrAl, CoMnCrSi and CoMnCrAs are half-metallic ferrimagnets (HMFs) with a half-metallic gap EHM of 0.03 eV, 0.19 eV, 0.34 eV and 0.50 eV for, respectively. We also find that the half-metallicity is maintained on a wide range of lattice constants.

  2. Ab-Initio Calculation of Electronic Structure of Lead Halide Perovskites with Formamidinium Cation as an Active Material for Perovskite Solar Cells

    Science.gov (United States)

    Indari, E. D.; Wungu, T. D. K.; Hidayat, R.

    2017-07-01

    Organic lead halide perovskite material based solar cells show impressive power conversion efficiencies, which can reach above 19 percent for perovskite solar cell with methyl-ammonium cations. These efficiencies are originated from efficient photoexcitation and charge carrier transport and not observed in conventional perovskite crystals. In this preliminary research work, we therefore performed Density Functional Theory (DFT) calculation of formamidinium lead iodide (FAPI), an alternative to methyl-ammonium lead iodide (MAPI), to predict their electronic structure and density of state (DOS). The calculation result at the most stable lattice parameters show a good agreement with the experiment results. The obtained band gap energy is 1.307 eV. The valence band is dominantly formed by the 5p orbitals of I- anions, while the conduction band is dominantly formed by the 6p orbitals of Pb2+ cations. The DOS of valence band of this perovskite seems smaller compared to the case of methyl-ammonium lead iodide perovskite, which then may explain the observation of smaller power conversion efficiencies in perovskite solar cells with this formamidinium cations.

  3. Electronic structure of {delta}-Ta{sub 2}O{sub 5} with oxygen vacancy: ab initio calculations and comparison with experiment

    Energy Technology Data Exchange (ETDEWEB)

    Ivanov, Maxim V.; Perevalov, Timofey V.; Aliev, Vladimir S.; Gritsenko, Vladimir A. [A. V. Rzhanov Institute of Semiconductor Physics SB RAS, Novosibirsk, 630090 (Russian Federation); Kaichev, Vasily V. [Boreskov Institute of Catalysis SB RAS, Novosibirsk, 630090 (Russian Federation)

    2011-07-15

    Electronic structure of oxygen vacancies in Ta{sub 2}O{sub 5} have been studied theoretically by first-principles calculations and experimentally by x-ray photoelectron spectroscopy. Calculations of {delta}-Ta{sub 2}O{sub 5} were performed using density functional theory within gradient-corrected approximation with the +U approach. Results indicate that the oxygen vacancy causes a defect level in the energy gap at 1.2 eV above the top of the valence band. To produce oxygen vacancies, amorphous films of Ta{sub 2}O{sub 5} were bombarded with Ar{sup +} ions. XPS results indicate that the Ar-ion bombardment leads to the generation of the oxygen vacancies in Ta{sub 2}O{sub 5} that characterize the peak at 2 eV above the valence band. The calculated spectrum of crystalline {delta}-Ta{sub 2}O{sub 5} demonstrates qualitative correspondence with the XPS spectrum of the amorphous Ta{sub 2}O{sub 5} film after Ar-ion bombardment.

  4. Ab initio prediction on ferrotoroidic and electronic properties of olivine Li4MnFeCoNiP4O16

    Institute of Scientific and Technical Information of China (English)

    Feng Hong-Jian; Liu Fa-Min

    2009-01-01

    First-principles calculations predict that olivine Li4MnFeCoNiP4O16 has a large toroidal moment and ferrimagnetic configuration with a magnetic moment of 1.99μB per formula unit. Density functional theory pins U (DFT+U) shows an indirect band gap of 0.65 eV in this hypothetical material. The band gap is not simply related to the electronic conductivity when it is used as cathode material in rechargeable Li-ion batteries. Based on the orbital-resolved density of states for the transition-metal ions in the hypothetical material, Co, Ni and Mn are in the high-spin configuration while Fe is in the low-spin configuration, which leads to a large resulting toroidal moment deriving from the Co and Ni ions.The spin configuration of the transition-metal ions in the system breaks the space- and time-inversion symmetry and leads to the magnetoelectric property simultaneously. The ferrotoroidic domain, the fourth form of ferroic, is observed in this new material, as in the case of LiCoPO4 reported recently.

  5. Ab initio quantum-chemical computations of the electronic states in HgBr2 and IBr: Molecules of interest on the Earth's atmosphere

    Science.gov (United States)

    Sitkiewicz, Sebastian P.; Oliva, Josep M.; Dávalos, Juan Z.; Notario, Rafael; Saiz-Lopez, Alfonso; Alcoba, Diego R.; Oña, Ofelia B.; Roca-Sanjuán, Daniel

    2016-12-01

    The electronic states of atmospheric relevant molecules IBr and HgBr2 are reported, within the UV-Vis spectrum range (170 nm ≤λp h o t o n≤600 nm) by means of the complete-active-space self-consistent field/multi-state complete-active-space second-order perturbation theory/spin-orbit restricted-active-space state-interaction (CASSCF/MS-CASPT2/SO-RASSI) quantum-chemical approach and atomic-natural-orbital relativistic-correlation-consistent (ANO-RCC) basis sets. Several analyses of the methodology were carried out in order to reach converged results and therefore to establish a highly accurate level of theory. Good agreement is found with the experimental data with errors not higher than around 0.1 eV. The presented analyses shall allow upcoming studies aimed to accurately determine the absorption cross sections of interhalogen molecules and compounds with Hg that are relevant to better comprehend the photochemical processes taking place in the atmosphere.

  6. Ab initio calculations of the structural, electronic, thermodynamic and thermal properties of BaSe1‑x Te x alloys

    Science.gov (United States)

    Drablia, S.; Boukhris, N.; Boulechfar, R.; Meradji, H.; Ghemid, S.; Ahmed, R.; Omran, S. Bin; El Haj Hassan, F.; Khenata, R.

    2017-10-01

    The alkaline earth metal chalcogenides are being intensively investigated because of their advanced technological applications, for example in photoluminescent devices. In this study, the structural, electronic, thermodynamic and thermal properties of the BaSe1‑x Te x alloys at alloying composition x = 0, 0.25, 0.50, 0.75 and 1 are investigated. The full potential linearized augmented plane wave plus local orbital method designed within the density functional theory was used to perform the total energy calculations. In this research work the effect of the composition on the results of the parameters and bulk modulus as well as on the band gap energy is analyzed. From our results, we found a deviation of the obtained results for the lattice constants from Vegard’s law as well as a deviation of the value of the bulk modulus from the linear concentration dependence. We also carried out a microscopic analysis of the origin of the band gap energy bowing parameter. Furthermore, the thermodynamic stability of the considered alloys was explored through the measurement of the miscibility critical temperature. The quasi-harmonic Debye model, as implemented in the Gibbs code, was used to predict the thermal properties of the BaSe1‑x Te x alloys, and these investigations comprise our first theoretical predictions concerning the BaSe1‑x Te x alloys.

  7. Ab initio valence calculations in chemistry

    CERN Document Server

    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

  8. 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

    Energy Technology Data Exchange (ETDEWEB)

    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.

  9. 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

    Institute of Scientific and Technical Information of China (English)

    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.

  10. On the Strain Rate Sensitivity of Abs and Abs Plus Fused Deposition Modeling Parts

    Science.gov (United States)

    Vairis, A.; Petousis, M.; Vidakis, N.; Savvakis, K.

    2016-09-01

    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.

  11. 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

    Energy Technology Data Exchange (ETDEWEB)

    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.

  12. The Formal Semantics of Core ABS and ABS-NET

    OpenAIRE

    Palmskog, Karl

    2013-01-01

    ABS is a language and framework for modelling distributed object-oriented systems, developed in the EU FP7 HATS project. Core ABS formalizes the key parts of ABS, including the syntax, type system, and an operational semantics in the style of rewriting logic. ABS-NET is a novel operational semantics for Core ABS programs, developed as a part of work on decentralized runtime adaptation of distributed objects. ABS-NET describes program execution on top of a network of nodes connected point-to-p...

  13. A tube-in-tube thermophotovoltaic generator

    Energy Technology Data Exchange (ETDEWEB)

    Ashcroft, J.; Campbell, B.; Depoy, D.

    1996-12-31

    A thermophotovoltaic device includes at least one thermal radiator tube, a cooling tube concentrically disposed within each thermal radiator tube and an array of thermophotovoltaic cells disposed on the exterior surface of the cooling tube. A shell having a first end and a second end surrounds the thermal radiator tube. Inner and outer tubesheets, each having an aperture corresponding to each cooling tube, are located at each end of the shell. The thermal radiator tube extends within the shell between the inner tubesheets. The cooling tube extends within the shell through the corresponding apertures of the two inner tubesheets to the corresponding apertures of the two outer tubesheets. A plurality of the thermal radiator tubes can be arranged in a staggered or an in-line configuration within the shell.

  14. Electronic and magnetic properties of a new 2D diluted magnetic semiconductor La1 - x Ba x Zn1 - x Mn x AsO from Ab initio calculations

    Science.gov (United States)

    Bannikov, V. V.; Ivanovskii, A. L.

    2013-12-01

    Very recently, on the example of hole- and spin-doped semiconductor LaZnAsO, quite an unexpected area of potential applications of quasi-two-dimensional 1111-like phases was proposed (C. Ding et al., Phys. Rev. B 88, 041102R (2013)) as a promising platform for searching for new diluted magnetic semiconductors (DMSs). In this work, by means of the ab initio calculations, we have examined in detail the electronic and magnetic properties of LaZnAsO alloyed with Ba and Mn. Our results demonstrate that Ba or Mn doping transforms the parent non-magnetic semiconductor LaZnAsO into a non-magnetic metal or a magnetic semiconductor, respectively. On the other hand, the joint effect of these dopants (i.e., co-doping Ba + Mn) leads to transition of La0.89Ba0.11Zn0.89Mn0.11AsO into the state of magnetic metal, which is formed by alternately stacked semiconducting non-magnetic blocks [La0.89Ba0.11O] and metallic-like magnetic blocks [Zn0.89Mn0.11As].

  15. Ab Initio Investigation on Structural, Elastic and Electronic Properties of η-Phase Cu4.5Ni1Au0.5Sn5 and Cu5Ni1Sn4.5In0.5 Intermetallic Compounds

    Science.gov (United States)

    Li, Xuezheng; Ma, Yong; Zhou, Wei; Wu, Ping

    2017-10-01

    The structural, elastic and electronic properties of quaternary intermetallic compounds η-Cu4.5Ni1Au0.5Sn5 and η-Cu5Ni1Sn4.5In0.5 are investigated by an ab initio method. The calculated heat of formation determines preferential occupancy sites for Ni, Au and In atoms which lead to thermodynamically stable compounds. Variation of lattice constants reveals that the change of atomic bonding has a directional discrepancy in η-Cu4.5Ni1Au0.5Sn5; the polycrystalline moduli obtained from single-crystal elastic stiffness show an increase after both Ni/Au and Ni/In additions. Also, the anisotropy of Young's modulus and shear modulus is significantly weakened in η-Cu4.5Ni1Au0.5Sn5. The density of states and maps of charge density distribution suggest that the atomic bonding in the quaternary intermetallic compounds is strengthened by the addition of Ni and Au but weakened by the addition of In.

  16. Electronic properties of cubic TaC{sub x}N{sub 1-x}: A comparative study using self-consistent cluster and ab initio band-structure calculations and X-ray spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Lavrentyev, A.A.; Gabrelian, B.V.; Vorzhev, V.B.; Nikiforov, I.Ya. [Department of Physics, Don State Technical University, Gagarin Sq. 1, Rostov-on-Don (Russian Federation); Khyzhun, O.Yu. [Frantsevych Institute for Problems of Materials Science, National Academy of Sciences of Ukraine, 3 Krzhyzhanivsky Street, UA-03142 Kyiv (Ukraine)], E-mail: khyzhun@ipms.kiev.ua

    2009-03-20

    To investigate the influence of substitution of carbon atoms for nitrogen atoms in the cubic TaC{sub x}N{sub 1-x} carbonitrides, total and partial densities of states were calculated for TaC, TaC{sub 0.5}N{sub 0.5} and TaN compounds (NaCl structure) using the self-consistent cluster (with the FEFF8 code) and ab initio band-structure augmented plane wave + local orbitals (APW + LO) methods. In the present work a rather good agreement of the theoretical FEFF8 and APW + LO data for electronic properties of the TaC{sub x}N{sub 1-x} system under consideration was obtained. The results indicate that a strong hybridization of the Ta 5d- and C(N) 2p-like states is characteristic for the valence band of the TaC{sub x}N{sub 1-x} carbonitrides. When going from TaC to TaN through the TaC{sub 0.5}N{sub 0.5} carbonitride, the main maxima of curves representing total and partial Ta 5d densities of states shift in the direction opposite to the position of the Fermi level. In the above sequence of compounds, an increase of occupation of the near-Fermi sub-band formed by contributions of Ta 5d(t{sub 2g}) states has been detected. The theoretical FEFF8 and APW + LO results for the electronic structure of the TaC{sub x}N{sub 1-x} carbonitrides were found to be in excellent agreement with the experimental data derived in the present work employing X-ray photoelectron, emission and absorption spectroscopy methods for cubic TaC{sub 0.98}, TaC{sub 0.52}N{sub 0.49} and TaN{sub 0.97} compounds.

  17. Tight-binding model for carbon nanotubes from ab initio calculations.

    Science.gov (United States)

    Correa, J D; da Silva, Antônio J R; Pacheco, M

    2010-07-14

    Here we present a parametrized tight-binding (TB) model to calculate the band structure of single-wall carbon nanotubes (SWNTs). On the basis of ab initio calculations we fit the band structure of nanotubes of different radii with results obtained with an orthogonal TB model to third neighbors, which includes the effects of orbital hybridization by means of a reduced set of parameters. The functional form for the dependence of these parameters on the radius of the tubes can be used to interpolate appropriate TB parameters for different SWNTs and to study the effects of curvature on their electronic properties. Additionally, we have shown that the model gives an appropriate description of the optical spectra of SWNTs, which can be useful for a proper assignation of SWNTs' specific chirality from optical absorption experiments.

  18. Feeding tube - infants

    Science.gov (United States)

    ... this page: //medlineplus.gov/ency/article/007235.htm Feeding tube - infants To use the sharing features on this page, please enable JavaScript. A feeding tube is a small, soft, plastic tube placed ...

  19. Investigating the Dynamics of Canonical Flux Tubes

    Science.gov (United States)

    von der Linden, Jens; Sears, Jason; Intrator, Thomas; You, Setthivoine

    2016-10-01

    Canonical flux tubes are flux tubes of the circulation of a species' canonical momentum. They provide a convenient generalization of magnetic flux tubes to regimes beyond magnetohydrodynamics (MHD). We hypothesize that hierarchies of instabilities which couple disparate scales could transfer magnetic pitch into helical flows and vice versa while conserving the total canonical helicity. This work first explores the possibility of a sausage instability existing on top of a kink as mechanism for coupling scales, then presents the evolution of canonical helicity in a gyrating kinked flux rope. Analytical and numerical stability spaces derived for magnetic flux tubes with core and skin currents indicate that, as a flux tube lengthens and collimates, it may become kink unstable with a sausage instability developing on top of the kink. A new analysis of 3D magnetic field and ion flow data on gyrating kinked magnetic flux ropes from the Reconnection Scaling Experiment tracks the evolution of canonical flux tubes and their helicity. These results and methodology are being developed as part of the Mochi experiment specifically designed to observe the dynamics of canonical flux tubes. This work is supported by DOE Grant DE-SC0010340 and the DOE Office of Science Graduate Student Research Program and prepared in part by LLNL under Contract DE-AC52-07NA27344. LLNL-ABS-697161.

  20. Tube-shape verifier

    Science.gov (United States)

    Anderson, A. N.; Christ, C. R.

    1980-01-01

    Inexpensive apparatus checks accuracy of bent tubes. Assortment of slotted angles and clamps is bolted down to flat aluminum plate outlining shape of standard tube bent to desired configuration. Newly bent tubes are then checked against this outline. Because parts are bolted down, tubes can be checked very rapidly without disturbing outline. One verifier per tube-bending machine can really speed up production in tube-bending shop.

  1. photomultiplier tube

    CERN Multimedia

    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.

  2. photomultiplier tube

    CERN Multimedia

    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.

  3. "AB neg AB"格式之再探

    Institute of Scientific and Technical Information of China (English)

    马凤霞

    2009-01-01

    "AB neg AB"格式松散,变化形式多样.正因如此,研究界关于这一格式的争论很多,还有很多悬而未决的问题.本文主要就以下两个问题作一些探索性研究:一、"A neg AB"格式的规范性问题;二、"AB negAB"格式中AB与各类词的相容性问题.

  4. Sizing-tube-fin space radiators

    Science.gov (United States)

    Peoples, J. A.

    1978-01-01

    Temperature and size considerations of the tube fin space radiator were characterized by charts and equations. An approach of accurately assessing rejection capability commensurate with a phase A/B level output is reviewed. A computer program, based on Mackey's equations, is also presented which sizes the rejection area for a given thermal load. The program also handles the flow and thermal considerations of the film coefficient.

  5. The Topology of Canonical Flux Tubes in Flared Jet Geometry

    Science.gov (United States)

    Sander Lavine, Eric; You, Setthivoine

    2017-01-01

    Magnetized plasma jets are generally modeled as magnetic flux tubes filled with flowing plasma governed by magnetohydrodynamics (MHD). We outline here a more fundamental approach based on flux tubes of canonical vorticity, where canonical vorticity is defined as the circulation of the species’ canonical momentum. This approach extends the concept of magnetic flux tube evolution to include the effects of finite particle momentum and enables visualization of the topology of plasma jets in regimes beyond MHD. A flared, current-carrying magnetic flux tube in an ion-electron plasma with finite ion momentum is thus equivalent to either a pair of electron and ion flow flux tubes, a pair of electron and ion canonical momentum flux tubes, or a pair of electron and ion canonical vorticity flux tubes. We examine the morphology of all these flux tubes for increasing electrical currents, different radial current profiles, different electron Mach numbers, and a fixed, flared, axisymmetric magnetic geometry. Calculations of gauge-invariant relative canonical helicities track the evolution of magnetic, cross, and kinetic helicities in the system, and show that ion flow fields can unwind to compensate for an increasing magnetic twist. The results demonstrate that including a species’ finite momentum can result in a very long collimated canonical vorticity flux tube even if the magnetic flux tube is flared. With finite momentum, particle density gradients must be normal to canonical vorticities, not to magnetic fields, so observations of collimated astrophysical jets could be images of canonical vorticity flux tubes instead of magnetic flux tubes.

  6. Electronics for guitarists

    CERN Document Server

    Dailey, Denton J

    2014-01-01

    Electronics for Guitarists focuses on analog circuitry, and is written for the guitarist interested in transistor and vacuum tube-based amplifiers. Topics include discrete transistors and diodes, classical filter circuits, and vacuum tube-based amplifiers.

  7. Reciprocity Theorems for Ab Initio Force Calculations

    CERN Document Server

    Wei, C; Mele, E J; Rappe, A M; Lewis, Steven P.; Rappe, Andrew M.

    1996-01-01

    We present a method for calculating ab initio interatomic forces which scales quadratically with the size of the system and provides a physically transparent representation of the force in terms of the spatial variation of the electronic charge density. The method is based on a reciprocity theorem for evaluating an effective potential acting on a charged ion in the core of each atom. We illustrate the method with calculations for diatomic molecules.

  8. Effect of increasing tellurium content on the electronic and optical properties of cadmium selenide telluride alloys CdSe{sub 1-x}Te{sub x}: An ab initio study

    Energy Technology Data Exchange (ETDEWEB)

    Reshak, Ali Hussain, E-mail: maalidph@yahoo.co.uk [Institute of Physical Biology-South Bohemia University, Nove Hrady 37333 (Czech Republic); School of Material Engineering, Malaysia University of Perlis, P.O Box 77, d/a Pejabat Pos Besar, 01007 Kangar, Perlis (Malaysia); Kityk, I.V. [Electrical Engineering Department, Technical University of Czestochowa, Al. Armii Krajowej 17/19, Czestochowa (Poland); Khenata, R. [Laboratoire de Physique Quantique et de Modelisation Mathematique de la Matiere (LPQ3 M), universite de Mascara, Mascara 29000 (Algeria); Department of Physics and Astronomy, King Saud University, P.O. Box 2455, Riyadh 11451 (Saudi Arabia); Auluck, S. [National Physical Laboratory Dr. K S Krishnan Marg, New Delhi 110012 (India)

    2011-06-16

    Highlights: > Theoretical study of effect of vary Te content on band structure, density of states, linear and nonlinear optical susceptibilities of CdSe{sub 1-x}Te{sub x}. > Increasing Te content leads to a decrease in the energy band gap. > Significant enhancement of the electronic properties as a function of tellurium concentration - Abstract: An all electron full potential linearized augmented plane wave method, within a framework of GGA (EV-GGA) approach, has been used for an ab initio theoretical study of the effect of increasing tellurium content on the band structure, density of states, and the spectral features of the linear and nonlinear optical susceptibilities of the cadmium-selenide-telluride ternary alloys CdSe{sub 1-x}Te{sub x} (x = 0.0, 0.25, 0.5, 0.75 and 1.0). Our calculations show that increasing Te content leads to a decrease in the energy band gap. We find that the band gaps are 0.95 (1.76), 0.89 (1.65), 0.83 (1.56), 0.79 (1.44) and 0.76 (1.31) eV for x = 0.0, 0.25, 0.5, 0.75 and 1.0 in the cubic structure. As these alloys are known to have a wurtzite structure for x less than 0.25, the energy gaps are 0.8 (1.6) eV and 0.7 (1.55) eV for the wurtzite structure (x = 0.0, 0.25) for the GGA (EV-GGA) exchange correlation potentials. This reduction in the energy gaps enhances the functionality of the CdSe{sub 1-x}Te{sub x} alloys, at least for these concentrations, leading to an increase in the effective second-order susceptibility coefficients from 16.75 pm/V (CdSe) to 18.85 pm/V (CdSe{sub 0.75}Te{sub 0.25}), 27.23 pm/V (CdSe{sub 0.5}Te{sub 0.5}), 32.25 pm/V (CdSe{sub 0.25}Te{sub 0.75}), and 37.70 pm/V (CdTe) for the cubic structure and from 12.65 pm/V (CdSe) to 21.11 pm/V (CdSe{sub 0.75}Te{sub 0.25}) in the wurtzite structure. We find a nonlinear relationship between the absorption/emission energies and composition, and a significant enhancement of the electronic properties as a function of tellurium concentration. This variation will help in

  9. Evaluating autoimmunity markers (TPO Ab, Tg Ab and TM Ab in hypothyroid patients of Bushehr province

    Directory of Open Access Journals (Sweden)

    Iraj Nabipour

    2005-09-01

    Full Text Available Background: Chronic autoimmune thyroiditis (Hashimoto's Thyroiditis is the common cause of primary hypothyroidism in iodine sufficient countries. Iran is named an iodine sufficient country, in this century. Methods: A total of 88 hypothyroid patients, on suppressing dose of levothyroxine who were followed in a university endocrine disorder clinic were evaluated for serum thyroid autoimmunity markers: thyroid peroxidase antibody (TPO Ab, thyroglobulin antibody (Tg Ab and thyroid microsomal antibody (TM Ab using ELISA method. Results: The prevalence of TPO Ab, Tg Ab and TM Ab were 73.9%, 45.5% and 71.6%, respectively. Among the patients with high level of TPO Ab (> 75 u/ml, 45.3% had grade 1 or 2 of goiter (P< 0.05. Conclusion: Autoimmune thyroid disease (Hashimoto's thyroiditis is the most common cause of hypothyroidism in Bushehr province.

  10. Determination of space-time resolved electron temperature in nanosecond pulsed longitudinal discharge in various noble gases and discharge tube constructions

    Science.gov (United States)

    Temelkov, K. A.; Slaveeva, S. I.; Chernogorova, T. P.

    2016-03-01

    Using our results obtained by the analytical solution of the steady-state heat conduction equation for electrons and deriving a new thermal conductivity, 2D (r, t) numerical solution of nonstationary heat conduction, an equation for electrons is found for nanosecond pulsed longitudinal discharge in helium for two different pressures and in neon.

  11. Transport properties of boron nanotubes investigated by ab initio calculation

    Institute of Scientific and Technical Information of China (English)

    Guo Wei; Hu Yi-Bin; Zhang Yu-Yang; Du Shi-Xuan; Gao Hong-Jun

    2009-01-01

    We investigate atomic and electronic structures of boron nanotubes (BNTs) by using the density functional theory(DFT). The transport properties of BNTs with different diameters and chiralities are studied by the Keldysh nonequi-librium Green function (NEGF) method. It is found that the cohesive energies and conductances of BNTs decrease as their diameters decrease. It is more difficult to form (N, 0) tubes than (M, M) tubes when the diameters of the two kinds of tubes are comparable. However, the (N, 0) tubes have a higher conductance than the (M, M) tubes. When the BNTs are connected to gold electrodes, the coupling between the BNTs and the electrodes will affect the transport properties of tubes significantly.

  12. Laptop-thighs - laptop-induced erythema ab igne

    DEFF Research Database (Denmark)

    Andersen, Flemming

    2010-01-01

    A 15-year-old boy presented with a livedo reticulares-like eruption on both thighs, but more pronounced on the left. The history revealed the diagnosis: ''Laptop-thighs'' i.e. laptop-induced erythema ab igne, the result of months of daily use of the laptop while placed on the thighs. Erythema ab...... igne is traditionally a disease of the elderly, caused by overuse of heat sources on tender backs etc. The recent popularity of laptop computers and other electronics emitting strong heat has made erythema ab igne a problem also in younger generations. Udgivelsesdato: 2010-Feb-22...

  13. The molecular and electronic states of 1,2,4,5-tetrazine studied by VUV absorption, near-threshold electron energy-loss spectroscopy and ab initio multi-reference configuration interaction studies

    Science.gov (United States)

    Palmer, Michael H.; McNab, Hamish; Reed, David; Pollacchi, Anne; Walker, Isobel C.; Guest, Martyn F.; Siggel, Michele R. F.

    1997-01-01

    The VUV electronic absorption spectrum of 1,2,4,5-tetrazine has been re-investigated, and together with electron energy-loss spectra has led to identification of a number of new excited states. The valence and Rydberg excited states have been studied by multi-reference multi-root configuration interaction studies using MRDCI techniques. Initial studies with the RPA and TDA methods gave almost identical results for the excitation energies, but there is a substantial energy-lowering in the MRDCI calculations, which improves agreement with experiment substantially; these differences are a result of the double, triple and quadruple excited reference configurations included in the reference set of the latter method. The 1ππ ∗ excitations are calculated rather higher than experiment, except for the lowest-lying (weak) 1B 2u state at 5.0 eV. The calculated order for the next three ππ ∗ states is 1B 1u (weak) followed by 1B 2u (strong) and 1B 1u (strong), the last two bands being responsible for the dominant absorption near 7.5 and 8.5 eV. All of this group of four bands involve excitations from the pair of MOs 1b 2g and 1b 1g into the 1a u∗ and 4b 3u∗ VMOs. The sequence of nπ ∗ stakes are in a similar order to the ππ ∗ excitations, with respect to the upper state, and the two lowest singlet states, 1B 3u and 1A u are reasonably well determined. The triplet states follow a similar order to the singlets, and again the dominance of the effect of the two lowest VMOs is demonstrated, but considerable differences between the weighting of leading configurations occurs between singlet and triplet manifolds. The non-diagonal TDA method has been used to reconsider the UV-photoelectron spectrum. The ionisation potentials for tetrazine are reinterpreted with the first three bands being regrouped into 1, 2, 2 ionisations respectively. The ground state properties of tetrazine suggest that the NQR spectrum will show a principal axis 14N quadrupole coupling constant

  14. P-V Relation for Mercuric Calcogenides: Ab Initio Method

    Directory of Open Access Journals (Sweden)

    G. Misra

    2011-01-01

    Full Text Available Mercuric Calcogenides found many applications in electronic and optical devices as semiconducting materials. An equation of state provides useful information about the relationship between pressure (P, volume (V and temperature (T that helps to understand the behaviour of materials under the effect of high pressure and high temperature. The present paper sheds light on the electronic structure of Mercuric Calcogenides by simulating its electronic properties through ab initio method. This ab initio method is extended to derive the equation of state for Mercuric Calcogenides. The present equation of state has also been tested for the prediction of End Point. The computed results compare well with Quantum statistical data.

  15. Ab initio study of H2O and water-chain-induced properties of carbon nanotubes

    Science.gov (United States)

    Agrawal, B. K.; Singh, V.; Pathak, A.; Srivastava, R.

    2007-05-01

    We perform an ab initio study of the motion of the nano sized water dimer through a single-walled carbon nanotube (SWCNT), the stability of an encapsulated one-dimensional (1D) water chain inside SWCNT, and the H2O -induced structural, energetic, electronic, and optical properties of the SWCNTs. The adsorption of the water molecules is caused by the dispersion forces, i.e., the van der Waals (vdW) interactions. Thus, the role of the vdW interactions in the estimation of the BE for the weakly bound adsorbates cannot be ignored as has been done in several earlier publications. We find that a single H2O molecule or single water dimer or a 1D chain of water dimers is trapped inside the medium-sized (6,6) carbon nanotube placed in vacuum. However, the H2O molecule or water dimer may be transmitted in case the tube is surrounded by water or water vapor at high vapor pressure at high temperatures. On the other hand, a chain of single H2O molecules or more number of the encapsulated H2O molecules is very weakly coupled to the wide (10,10) carbon nanotube and can, thus, easily transmit through the carbon nanotube in agreement with the recent experiments. Further, appreciable adsorption both inside and on the surface of the (10,10) carbon nanotube is predicted in concurrence with the experiments. The small (medium-sized) diameter tubes will adsorb strongly (accommodate) the water molecules outside (inside) the nanotubes. The H2O adsorption converts the conducting small-diameter zigzag (5,0) tube into a semiconductor. Further, the adsorption reduces the band gap of the semiconducting achiral zigzag (10,0) nanotube but increases the band gap of a chiral semiconducting (4,2) tube. The adsorbed H2O molecules increase the electrical conductivity in agreement with the experiment. The overall peak structure in the optical absorption for the pristine tube is not altered significantly by the adsorption except for small alterations in the energy locations and the relative intensities

  16. Ab initio calculations and modelling of atomic cluster structure

    DEFF Research Database (Denmark)

    Solov'yov, Ilia; Lyalin, Andrey G.; Greiner, Walter

    2004-01-01

    The optimized structure and electronic properties of small sodium and magnesium clusters have been investigated using it ab initio theoretical methods based on density-functional theory and post-Hartree-Fock many-body perturbation theory accounting for all electrons in the system. A new theoretical...

  17. Microstructures of the oxides on the activated AB{sub 2} and AB{sub 5} metal hydride alloys surface

    Energy Technology Data Exchange (ETDEWEB)

    Young, K., E-mail: kwo.young@BASF.com [BASF/Battery Materials-Ovonic, 2983 Waterview Drive, Rochester Hills, MI 48309 (United States); Chao, B. [BASF/Battery Materials-Ovonic, 2983 Waterview Drive, Rochester Hills, MI 48309 (United States); Liu, Y. [Electron Microscopy Facility, 145 Linus Pauling Science Center, 2900 SW Campus Way, Oregon State University, Corvallis, OR 97331 (United States); Nei, J. [BASF/Battery Materials-Ovonic, 2983 Waterview Drive, Rochester Hills, MI 48309 (United States)

    2014-09-01

    Highlights: • Morphologies of surface hydroxide of AB{sub 2}, AB{sub 5}, and A{sub 2}B{sub 7} alloys were compared. • Nd promotes the formation of thick rod instead of fine needles. • Both AB{sub 2} and AB{sub 5} show similar buffer oxide + surface oxide structure. • The surface oxide layers in AB{sub 2} are thicker than those from AB{sub 5}. • AB{sub 2} surface is covered by oxide with less solubility in KOH. - Abstract: The surface oxides of the activated metal hydride alloys used as the negative electrode for nickel–metal hydride battery were studied by both scanning and transmission electron microscope techniques. In transition metal based AB{sub 2} metal hydride alloys, the surface of the powder is covered with oxides as a product of oxidation from the electrolyte and protected by zirconium oxide and vanadium-rich BCC-structured secondary phase. In the rare-earth based AB{sub 5} and A{sub 2}B{sub 7} metal hydride alloys, the surface is decorated with nano-structured needles and larger-scaled rods of hydroxides from the precipitation of rare earth ions after the oxidation by the electrolyte. Further TEM studies show the existence of a buffer oxide layer sandwiched between the inclusion-embedded surface oxide and alloy bulk in both AB{sub 2} and AB{sub 5} alloys. In both cases, the inclusions are found to be metallic nanocrystals mainly composed of Ni and Co as determined by electron energy loss spectroscopy, selective area electron diffraction, transmission electron atomic image, and X-ray energy dispersive spectroscopy. The Co-to-Ni ratio in the inclusion is larger than that in the bulk due to the less corrosive nature of Co. The additions of Co and Al in the AB{sub 2} are found to reduce number of activation cycles needed to generate a surface oxide with proper catalytic capability.

  18. Feeding tube insertion - gastrostomy

    Science.gov (United States)

    ... this page: //medlineplus.gov/ency/article/002937.htm Feeding tube insertion - gastrostomy To use the sharing features on this page, please enable JavaScript. A gastrostomy feeding tube insertion is the placement of a feeding ...

  19. Neural Tube Defects

    Science.gov (United States)

    Neural tube defects are birth defects of the brain, spine, or spinal cord. They happen in the ... that she is pregnant. The two most common neural tube defects are spina bifida and anencephaly. In ...

  20. Influence of concentration and position of carboxyl groups on the electronic properties of single-walled carbon nanotubes.

    Science.gov (United States)

    Lara, Ivi Valentini; Zanella, Ivana; de Souza Filho, Antonio Gomes; Fagan, Solange Binotto

    2014-10-21

    The effects of attaching COOH groups at different sites and in various concentrations on electronic and structural properties of (8,0) single-walled carbon nanotubes (SWNT) were investigated using ab initio calculations. The binding energies and the charge transfers between the COOH functional groups and the tube were calculated for several configurations and a novel feature in the electronic structure of these groups was observed. The electronic character of these systems can be modulated by playing with the concentration and the position of the carboxyl groups bonded on the tube wall. The carboxyl groups bound to different carbon atom sub-lattices are more hybridized than those bound in the same one. These results suggested that SWNT-COOH systems are a playground for engineering electronic properties through a proper chemical functionalization which exploit both the attachment site and concentration of functional groups.

  1. An investigation on SA 213-Tube to SA 387-Tube plate using friction welding process

    Energy Technology Data Exchange (ETDEWEB)

    Rajan, S. Pandia; Kumaraswamidhas, L. A. [Indian Institute of Technology, Jharkhand (India); Kumaran, S. Senthil [RVS School of Engineering and Technology, Tamil Nadu (India); Muthukumaran, S. [National Institute of Technology, Tamil Nadu (India)

    2016-01-15

    Friction welding of tube to tube plate using an external tool (FWTPET) is a relatively newer solid state welding process used for joining tube to tube plate of either similar or dissimilar materials with enhanced mechanical and metallurgical properties. In the present study, FWTPET has been used to weld SA 213 (Grade T12) tube with SA 387 (Grade 22) tube plate. The welded samples are found to have satisfactory joint strength and the Energy dispersive X-ray analysis (EDX), X-ray diffraction (XRD) study showed that inter metallic compound is absent in the weld zone. The different weld joints have been identified and the phase composition is found using EDX and XRD. Microstructures have been analyzed using optical and Scanning electron microscopy (SEM). The mechanical properties such as hardness, compressive shear strength and peel test for different weld conditions are studied and the hardness survey revealed that there is increase in hardness at the weld interface due to grain refinement. The corrosion behavior for different weld conditions have been analyzed and the weld zone is found to have better corrosion resistance due to the influence of the grain refinement after FWTPET welding process. Hence, the present investigation is carried out to study the behavior of friction welded dissimilar joints of SA 213 tube and SA 387 tube plate joints and the results are presented. The present study confirms that a high quality tube to tube plate joint can be achieved using FWTPET process at 1120 rpm.

  2. Gated SIT Vidicon Streak Tube

    Science.gov (United States)

    Dunbar, D. L.; Yates, G. J.; Black, J. P.

    1986-01-01

    A recently developed prototype streak tube designed to produce high gain and resolution by incorporating the streak and readout functions in one envelope thereby minimizing photon-to-charge transformations and eliminating external coupling losses is presented. The tube is based upon a grid-gated Silicon-Intensified-Target Vidicon (SITV) with integral Focus Projection Scan (FPS) TV readout. Demagnifying electron optics (m=0.63) in the image section map the 40-mm-diameter photocathode image unto a 25-mm-diameter silicon target where gains >= 103 are achieved with only 10 KV accelerating voltage. This is compared with much lower gains (~ 50) at much higher voltages (~ 30 KV) reported for streak tubes using phosphor screens. Because SIT technology is well established means for electron imaging in vacuum, such fundamental problems as "backside thinning" required for electron imaging unto CCDs do not exist. The high spatial resolution (~ 30 1p/mm), variable scan formats, and high speed electrostatic deflection (250 mm2 areas are routinely rastered with 256 scan lines in 1.6 ms) available from FPS readout add versatility not available in CCD devices. Theoretical gain and spatial resolution for this design (developed jointly by Los Alamos National Laboratory and General Electric Co.) are compared with similar calculations and measured data obtained for RCA 73435 streaks fiber optically coupled to (1) 25-mm-diameter SIT FPS vidicons and (2) 40-mm-diameter MCPTs (proximity-focused microchannel plate image intensifier tubes) fiber optically coupled to 18-mm-diameter Sb2S3 FPS vidicons. Sweep sensitivity, shutter ratio, and record lengths for nanosecond duration (20 to 200 ns) streak applications are discussed.

  3. A New 4G Electron Source for Fluorescent Lamp Tubes%用于荧光灯管的全新第四代电乎源(一)

    Institute of Scientific and Technical Information of China (English)

    小泽隆二; 田亚葵

    2011-01-01

    A new electron source, which is the high temperature Ar corona space ( HTACS), has empirically found in fluorescent lamp (FL) tubes. The HTACS is formed on the heated bear metal spot in the W -fila- ment coils with BaO small particles. The electrons that are taken from the HTACS on the cathode electrode in negative potential move on in Ar gas space toward to the HTACS on the anode electrode in positive potential. In lighted FL tubes, the streamer electrons from HTACS irradiate on the bear metal spot during the positive potential and do not irradiate on the spot of the negative potential in the operation of the ac voltage. The heat- ed BaO particles at nearby heated bare metal spots in the W - filament coils retain the temperature of the HTACS in ac operation, even with 50 Hz (10 ms).%在荧光灯(FL)管中,人们凭借经验发现了一种全新的电子源,它是高温氩晕空间(HTACS)。HTACS在带有微小BaO颗粒钨丝线圈的受热裸金属斑点上形成,在氩气体空间中,取自处于负电势阴极电极上HTACS的电子,向处于正电势阳极电极上的HTACS运动。在点亮FL管中,来自HTACS的流光电子在所运行ac电压处于正电势期间,辐射到裸金属斑点上,而处于负电势期间不辐射到斑点上。在采用平均50Hz(10ms)的ac运行过程中,钨丝线圈里受热裸金属斑点附近的受热BaO颗粒保赂HTACS酌;舄詹

  4. Intercostal drainage tube or intracardiac drainage tube?

    Directory of Open Access Journals (Sweden)

    N Anitha

    2016-01-01

    Full Text Available Although insertion of chest drain tubes is a common medical practice, there are risks associated with this procedure, especially when inexperienced physicians perform it. Wrong insertion of the tube has been known to cause morbidity and occasional mortality. We report a case where the left ventricle was accidentally punctured leading to near-exsanguination. This report is to highlight the need for experienced physicians to supervise the procedure and train the younger physician in the safe performance of the procedure.

  5. Mesoscale morphology at nanoscale resolution: serial block-face scanning electron microscopy reveals fine 3D detail of a novel silk spinneret system in a tube-building tanaid crustacean.

    Science.gov (United States)

    Kaji, Tomonari; Kakui, Keiichi; Miyazaki, Naoyuki; Murata, Kazuyoshi; Palmer, A Richard

    2016-01-01

    The study of morphology is experiencing a renaissance due to rapid improvements in technologies for 3D visualization of complex internal and external structures. But 3D visualization of the internal structure of mesoscale objects - those in the 10-1000 μm range - remains problematic. They are too small for microCT, many lack suitable specific fluorescent markers for confocal microscopy, or they require labor-intensive stacking and smoothing of individual TEM images. Here we illustrate the first comprehensive morphological description of a complete mesoscale biological system at nanoscopic resolution using ultra-modern technology for 3D visualization - serial block-face scanning electron microscopy (SBF-SEM). The SBF-SEM machine combines an in-chamber ultramicrotome, which creates a serial array of exposed surfaces, with an SEM that images each surface as it is exposed. The serial images are then stacked automatically by 3D reconstruction software. We used SBF-SEM to study the spinneret (thread-producing) system of a small, tube-dwelling crustacean that weaves tubes of silk. Thread-producing ability is critical for the survival of many small-bodied animals but the basic morphology of these systems remains mysterious due to the limits of traditional microscopy. SBF-SEM allowed us to describe - in full 3D - well-resolved components (glands, ducts, pores, and associated nerves and muscles) of the spinneret system in the thoracic legs and body segments of Sinelobus sp. (Crustacea, Peracarida, Tanaidacea), a tube-building tanaid only 2 mm in body length. The 3D reconstruction by SBF-SEM revealed at nanoscale resolution a unique structure to the gland and duct systems: In each of three thread-producing thoracic segments, two separate ducts, derived from two separate glands located in the body, run through the entire leg and merge at the leg tip just before the spinneret pore opening. We also resolved nerves connecting to individual setae, spines and pores on the

  6. abs417ashcoursesTutorial /uophelp

    OpenAIRE

    smith

    2015-01-01

    For more course tutorials visit www.uophelp.com     ABS 417 Week 1 DQ 1 ( The Power of Many )    ABS 417 Week 1 DQ 2 ( Social Change Model )    ABS 417 Week 2 DQ 1 ( Empowerment, Disempowerment and Social Change )   ABS 417 Week 2 DQ 2 ( Non-Profit vs. For-Profit Organizations )    ABS 417 Week 2 Assignment ( Reflection Paper )    ABS 417 Week 3 DQ 1 ( Social Problems )  &nb...

  7. Ab Initio Studies of Stratospheric Ozone Depletion Chemistry

    Science.gov (United States)

    Lee, Timothy J.; Head-Gordon, Martin; Langhoff, Stephen R. (Technical Monitor)

    1995-01-01

    An overview of the current understanding of ozone depletion chemistry, particularly with regards the formation of the so-called Antarctic ozone hole, will be presented together with an outline as to how ab initio quantum chemistry can be used to further our understanding of stratospheric chemistry. The ability of modern state-of-the art ab initio quantum chemical techniques to characterize reliably the gas-phase molecular structure, vibrational spectrum, electronic spectrum, and thermal stability of fluorine, chlorine, bromine and nitrogen oxide species will be demonstrated by presentation of some example studies. The ab initio results will be shown to be in excellent agreement with the available experimental data, and where the experimental data are either not known or are inconclusive, the theoretical results are shown to fill in the gaps and to resolve experimental controversies. In addition, ab initio studies in which the electronic spectra and the characterization of excited electronic states of halogen oxide species will also be presented. Again where available, the ab initio results are compared to experimental observations, and are used to aid in the interpretation of experimental studies.

  8. Pulse Tube Refrigerator

    Science.gov (United States)

    Matsubara, Yoichi

    The pulse tube refrigerator is one of the regenerative cycle refrigerators such as Stirling cycle or Gifford-McMahon cycle which gives the cooling temperature below 150 K down to liquid helium temperature. In 1963, W. E. Gifford invented a simple refrigeration cycle which is composed of compressor, regenerator and simple tube named as pulse tube which gives a similar function of the expander in Stirling or Gifford-McMahon cycle. The thermodynamically performance of this pulse tube refrigerator is inferior to that of other regenerative cycles. In 1984, however, Mikulin and coworkers made a significant advance in pulse tube configuration called as orifice pulse tube. After this, several modifications of the pulse tube hot end configuration have been developed. With those modifications, the thermodynamic performance of the pulse tube refrigerator became the same order to that of Stirling and Gifford-McMahon refrigerator. This article reviews the brief history of the pulse tube refrigerator development in the view point of its thermodynamically efficiency. Simplified theories of the energy flow in the pulse tube have also been described.

  9. Microstructural degradation in compound tubes

    Energy Technology Data Exchange (ETDEWEB)

    Salonen, J.; Auerkari, P. [VTT Manufacturing Technology, Espoo (Finland)

    1996-12-31

    In order to quantify microstructural degradation at high temperatures, samples of SA 210 / AISI 304 L compound tube material were annealed in the temperature range 540-720 deg C for 1 to 1 000 hours. The hardness of the annealed material was measured and the micro structure of the samples was investigated with optical and scanning electron microscopy. Microstructural degradation was characterised by the carbide structure in the ferritic-pearlitic base material and by the depth of decarburised and carburised zones of the compound tube interface. The observed changes were quantified in terms of their time and temperature dependence and diffusion coefficients of the process. The results can be used in estimating the extent of thermal exposure of high-temperature components after long-term service or after incidences of overheating. (orig.) (4 refs.)

  10. Laboratory Handbook Electronics

    CERN Multimedia

    1966-01-01

    Laboratory manual 1966 format A3 with the list of equipment cables, electronic tubes, chassis, diodes transistors etc. One of CERN's first material catalogue for construction components for mechanical and electronic chassis.

  11. Heated Tube Facility

    Data.gov (United States)

    Federal Laboratory Consortium — The Heated Tube Facility at NASA GRC investigates cooling issues by simulating conditions characteristic of rocket engine thrust chambers and high speed airbreathing...

  12. Fuel nozzle tube retention

    Energy Technology Data Exchange (ETDEWEB)

    Cihlar, David William; Melton, Patrick Benedict

    2017-02-28

    A system for retaining a fuel nozzle premix tube includes a retention plate and a premix tube which extends downstream from an outlet of a premix passage defined along an aft side of a fuel plenum body. The premix tube includes an inlet end and a spring support feature which is disposed proximate to the inlet end. The premix tube extends through the retention plate. The spring retention feature is disposed between an aft side of the fuel plenum and the retention plate. The system further includes a spring which extends between the spring retention feature and the retention plate.

  13. X-ray tubes study and design

    CERN Document Server

    Sardari, D

    1990-01-01

    This thesis contain both theoretical and experimental works. Theoretical aspect includes X-Ray tubes case study and design principles, in the introduced design process, anode-cathode distance, vacuum needed, filament size, anode face angle and shape and size of focusing electrodes can be found. A method for specification of tungsten lager thickness on anode is also introduced. Using computer simulation, electron trajectory between cathode-anode is obtained, This work is presented in the first International Conference on Control and Modeling, Tehran, 1990. Experimental work contains manufacturing more than 10 tubes and test each of them. One of these tubes can with stand up to 50 KV. Filament can be heated by passing a 2.1 A current. In these conditions anode current is 1.2 m A. Using this tube, some radiographs have been taken.

  14. Ab initio molecular dynamics simulation of laser melting of silicon

    NARCIS (Netherlands)

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

    1996-01-01

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

  15. Ab initio study of alanine polypeptide chain twisting

    DEFF Research Database (Denmark)

    Solov'yov, Ilia; Yakubovich, Alexander V.; Solov'yov, Andrey V.

    2006-01-01

    chains. These particular degrees of freedom are essential for the characterization of the proteins folding process. Calculations have been carried out within the ab initio theoretical framework based on the density functional theory and accounting for all the electrons in the system. We have determined...

  16. Giant magnetoresistance An ab-initio description

    CERN Document Server

    Binder, J

    2000-01-01

    A new theoretical concept to study the microscopic origin of Giant Magnetoresistance (GMR) from first principles is presented. The method is based on ab-initio electronic structure calculations within the spin density functional theory using a Screened KORRINGA-KOHNROSTOKER method. Scattering at impurity atoms in the multilayers is described by means of a GREEN's-function method. The scattering potentials are calculated self-consistently. The transport properties are treated quasi-classically solving the BOLTZMANN equation including the electronic structure of the layered system and the anisotropic scattering. The solution of the BOLTZMANN equation is performed iteratively taking into account both scattering out and scattering in terms (vertex corrections). The method is applied to Co/Cu and Fe/Cr multilayers. Trends of scattering cross sections, residual resistivities and GMR ratios are discussed for various transition metal impurities at different positions in the Co/Cu or Fe/Cr multilayers. Furthermore the...

  17. Steam generator tube failures

    Energy Technology Data Exchange (ETDEWEB)

    MacDonald, P.E.; Shah, V.N.; Ward, L.W.; Ellison, P.G.

    1996-04-01

    A review and summary of the available information on steam generator tubing failures and the impact of these failures on plant safety is presented. The following topics are covered: pressurized water reactor (PWR), Canadian deuterium uranium (CANDU) reactor, and Russian water moderated, water cooled energy reactor (VVER) steam generator degradation, PWR steam generator tube ruptures, the thermal-hydraulic response of a PWR plant with a faulted steam generator, the risk significance of steam generator tube rupture accidents, tubing inspection requirements and fitness-for-service criteria in various countries, and defect detection reliability and sizing accuracy. A significant number of steam generator tubes are defective and are removed from service or repaired each year. This wide spread damage has been caused by many diverse degradation mechanisms, some of which are difficult to detect and predict. In addition, spontaneous tube ruptures have occurred at the rate of about one every 2 years over the last 20 years, and incipient tube ruptures (tube failures usually identified with leak detection monitors just before rupture) have been occurring at the rate of about one per year. These ruptures have caused complex plant transients which have not always been easy for the reactor operators to control. Our analysis shows that if more than 15 tubes rupture during a main steam line break, the system response could lead to core melting. Although spontaneous and induced steam generator tube ruptures are small contributors to the total core damage frequency calculated in probabilistic risk assessments, they are risk significant because the radionuclides are likely to bypass the reactor containment building. The frequency of steam generator tube ruptures can be significantly reduced through appropriate and timely inspections and repairs or removal from service.

  18. Ab initio determination of the framework structure of the heavy-metal oxide Cs{sub x}Nb{sub 2.54}W{sub 2.46}O{sub 14} from 100kV precession electron diffraction data

    Energy Technology Data Exchange (ETDEWEB)

    Weirich, Thomas E. [Gemeinschaftslabor fuer Elektronenmikroskopie der Rheinisch-Westfaelischen Technischen Hochschule (RWTH) Aachen, Ahornstrasse 55, Aachen D-52074 (Germany)]. E-mail: weirich@gfe.rwth-aachen.de; Portillo, Joaquim [NanoMEGAS, Boulevard Edmond Machtens 79, Brussels B-1080 (Belgium); SERVEIS Cientificotecnics, Universitat de Barcelona/Sole i Sabaris s/n, Barcelona 08028 (Spain); Cox, Gerhard [BASF-AG, Polymer Physics Department, Ludwigshafen D-67065 (Germany); Hibst, Hartmut [BASF-AG, Catalysis Research Department Ludwigshafen D-67065 (Germany); Nicolopoulos, Stavros [NanoMEGAS, Boulevard Edmond Machtens 79, Brussels B-1080 (Belgium); Universidad Politecnica de Valencia /ITQ Avda de los Naranjos s/n, Valencia 46071 (Spain)

    2006-02-15

    The present work deals with the ab initio determination of the heavy metal framework in Cs{sub x}(Nb, W){sub 5}O{sub 14} from precession electron diffraction intensities. The target structure was first discovered by Lundberg and Sundberg [Ultramicroscopy 52 (1993) 429-435], who succeeded in deriving a tentative structural model from high-resolution electron microsopy (HREM) images. The metal framework of the compound was solved in this investigation via direct methods from hk0 precession electron diffraction intensities recorded with a Philips EM400 at 100kV. A subsequent (kinematical) least-squares refinement with electron intensities yielded slightly improved co-ordinates for the 11 heavy atoms in the structure. Chemical analysis of several crystallites by EDX is in agreement with the formula Cs{sub 0.44}Nb{sub 2.54}W{sub 2.46}O{sub 14}. Moreover, the structure was independently determined by Rietveld refinement from X-ray powder data obtained from a multi-phasic sample. The compound crystallises in the orthorhombic space group Pbam with refined lattice parameters a=27.145(2), b=21.603(2), and c=3.9463(3)A. Comparison of the framework structure from electron diffraction with the result from Rietveld refinement shows an average agreement for the heavy atoms within 0.09A.

  19. Influence of tube spinning on formability of friction stir welded aluminum alloy tubes for hydroforming application

    Energy Technology Data Exchange (ETDEWEB)

    Wang, X.S. [State Key Laboratory of Advanced Welding and Joining, Harbin Institute of Technology, Harbin 150001 (China); Hu, Z.L., E-mail: zhilihuhit@163.com [State Key Laboratory of Advanced Welding and Joining, Harbin Institute of Technology, Harbin 150001 (China); Hubei Key Laboratory of Advanced Technology of Automobile Parts, Wuhan University of Technology, Wuhan 430070 (China); State Key Laboratory of Materials Processing and Die and Mould Technology, Huazhong University of Science and Technology (China); Yuan, S.J. [State Key Laboratory of Advanced Welding and Joining, Harbin Institute of Technology, Harbin 150001 (China); Hua, L. [Hubei Key Laboratory of Advanced Technology of Automobile Parts, Wuhan University of Technology, Wuhan 430070 (China)

    2014-06-01

    Due to economic and ecological reasons, the application of tailor-welded blanks of aluminum alloy has gained more and more attention in manufacturing lightweight structures for automotives and aircrafts. In the study, the research was aimed to highlight the influence of spinning on the formability of FSW tubes. The microstructural characteristics of the FSW tubes during spinning were studied by electron backscattered diffraction (EBSD) and transmission electron microscopy (TEM). The formability of the FSW tubes with different spinning reduction was assessed by hydraulic bulge test. It is found that the spinning process shows a grain refinement of the tube. The grains of the FSW tube decrease with increasing thickness reduction, and the effect of grain refinement is more obvious for the BM compared to that of the weld. The difference of grain size and precipitates between the weld and BM leads to an asymmetric W-type microhardness distribution after spinning. The higher thickness reduction of the tube, the more uniform distribution of grains and precipitates it shows, and consequently results in more significant increase of strength. As compared with the result of tensile test, the tube after spinning shows better formability when the stress state changes from uniaxial to biaxial stress state.

  20. Hologram recording tubes

    Science.gov (United States)

    Rajchman, J. H.

    1973-01-01

    Optical memories allow extremely large numbers of bits to be stored and recalled in a matter of microseconds. Two recording tubes, similar to conventional image-converting tubes, but having a soft-glass surface on which hologram is recorded, do not degrade under repeated hologram read/write cycles.

  1. Ab initio calculation of tight-binding parameters

    Energy Technology Data Exchange (ETDEWEB)

    McMahan, A.K.; Klepeis, J.E.

    1997-12-01

    We calculate ab initio values of tight-binding parameters for the f- electron metal Ce and various phases of Si, from local-density functional one-electron Hamiltonian and overlap matrix elements. Our approach allows us to unambiguously test the validity of the common minimal basis and two-center approximations as well as to determine the degree of transferability of both nonorthogonal and orthogonal hopping parameters in the cases considered.

  2. Improved Traveling-Wave Tube

    Science.gov (United States)

    Rousseau, Art; Tammaru, Ivo; Vaszari, John

    1988-01-01

    New space traveling-wave tube (TWT) provides coherent source of 75 watts of continuous-wave power output over bandwidth of 5 GHz at frequency of 65 GHz. Coupled-cavity TWT provides 50 dB of saturated gain. Includes thermionic emitter, M-type dispenser cathode providing high-power electron beam. Beam focused by permanent magnets through center of radio-frequency cavity structure. Designed for reliable operation for 10 years, and overall efficiency of 35 percent minimizes prime power input and dissipation of heat.

  3. Molybdenum Tube Characterization report

    Energy Technology Data Exchange (ETDEWEB)

    Beaux II, Miles Frank [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Usov, Igor Olegovich [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

    2017-02-07

    Chemical vapor deposition (CVD) techniques have been utilized to produce free-standing molybdenum tubes with the end goal of nuclear fuel clad applications. In order to produce tubes with properties desirable for this application, deposition rates were lowered requiring long deposition durations on the order of 50 hours. Standard CVD methods as well as fluidized-bed CVD (FBCVD) methods were applied towards these objectives. Characterization of the tubes produced in this manner revealed material suitable for fuel clad applications, but lacking necessary uniformity across the length of the tubes. The production of freestanding Mo tubes that possess the desired properties across their entire length represents an engineering challenge that can be overcome in a next iteration of the deposition system.

  4. Categorising YouTube

    DEFF Research Database (Denmark)

    Simonsen, Thomas Mosebo

    2011-01-01

    This article provides a genre analytical approach to creating a typology of the User Generated Content (UGC) of YouTube. The article investigates the construction of navigation processes on the YouTube website. It suggests a pragmatic genre approach that is expanded through a focus on YouTube’s...... technological affordances. Through an analysis of the different pragmatic contexts of YouTube, it is argued that a taxonomic understanding of YouTube must be analysed in regards to the vacillation of a user-driven bottom-up folksonomy and a hierarchical browsing system that emphasises a culture of competition...... and which favours the already popular content of YouTube. With this taxonomic approach, the UGC videos are registered and analysed in terms of empirically based observations. The article identifies various UGC categories and their principal characteristics. Furthermore, general tendencies of the UGC within...

  5. Wavy tube heat pumping

    Energy Technology Data Exchange (ETDEWEB)

    Haldeman, C. W.

    1985-12-03

    A PVC conduit about 4'' in diameter and a little more than 40 feet long is adapted for being seated in a hole in the earth and surrounds a coaxial copper tube along its length that carries Freon between a heat pump and a distributor at the bottom. A number of wavy conducting tubes located between the central conducting tube and the wall of the conduit interconnect the distributor with a Freon distributor at the top arranged for connection to the heat pump. The wavy conducting tubing is made by passing straight soft copper tubing between a pair of like opposed meshing gears each having four convex points in space quadrature separated by four convex recesses with the radius of curvature of each point slightly less than that of each concave recess.

  6. Valence and ionic lowest-lying electronic states of ethyl formate as studied by high-resolution vacuum ultraviolet photoabsorption, He(I) photoelectron spectroscopy, and ab initio calculations

    Energy Technology Data Exchange (ETDEWEB)

    Śmiałek, M. A., E-mail: smialek@pg.gda.pl [Department of Control and Energy Engineering, Faculty of Ocean Engineering and Ship Technology, Gdańsk University of Technology, Gabriela Narutowicza 11/12, 80-233 Gdańsk (Poland); Łabuda, M.; Guthmuller, J. [Department of Theoretical Physic and Quantum Information, Faculty of Applied Physics and Mathematics, Gdańsk University of Technology, Gabriela Narutowicza 11/12, 80-233 Gdańsk (Poland); Hubin-Franskin, M.-J.; Delwiche, J. [Département de Chimie, Université de Liège, Institut de Chimie-Bât. B6C, B-4000 Liège (Belgium); Duflot, D. [Laboratoire de Physique des Lasers, Atomes et Molécules (PhLAM), UMR CNRS 8523, Université Lille1 Sciences et Technologies, F-59655 Villeneuve d' Ascq Cedex (France); Mason, N. J. [Department of Physical Sciences, The Open University, Walton Hall, Milton Keynes MK7 6AA (United Kingdom); Hoffmann, S. V.; Jones, N. C. [ISA, Department of Physics and Astronomy, Aarhus University, Ny Munkegade 120, Building 1520, DK-8000 Aarhus C (Denmark); Limão-Vieira, P., E-mail: plimaovieira@fct.unl.pt [Laboratório de Colisões Atómicas e Moleculares, CEFITEC, Departamento de Física, Faculdade de Ciências e Tecnologia, Universidade Nova de Lisboa, 2829-516 Caparica (Portugal)

    2014-09-14

    The highest resolution vacuum ultraviolet photoabsorption spectrum of ethyl formate, C{sub 2}H{sub 5}OCHO, yet reported is presented over the wavelength range 115.0–275.5 nm (10.75–4.5 eV) revealing several new spectral features. Valence and Rydberg transitions and their associated vibronic series, observed in the photoabsorption spectrum, have been assigned in accordance with new ab initio calculations of the vertical excitation energies and oscillator strengths. Calculations have also been carried out to determine the ionization energies and fine structure of the lowest ionic state of ethyl formate and are compared with a newly recorded He(I) photoelectron spectrum (from 10.1 to 16.1 eV). New vibrational structure is observed in the first photoelectron band. The photoabsorption cross sections have been used to calculate the photolysis lifetime of ethyl formate in the upper stratosphere (20–50 km)

  7. Effects of in-plane magnetization orientation on magnetic and electronic properties in a Bcc Co (001)/rock salt MgO (001)/Bcc Co (001) magnetic tunnel junction system: ab initio calculations.

    Science.gov (United States)

    Yoo, Dong Su; Chae, Kisung; Chung, Yong-Chae

    2012-04-01

    Ab initio calculations were performed on a fully epitaxial bcc Co (001)/rock salt MgO (001)/bcc Co (001) magnetic tunnel junction system for two cases where the magnetization is parallel to bcc Co [100] and to bcc Co [110]. Structural optimization reveals that the two cases are equivalent systems and that the Co electrodes contract in the z-direction whereas the MgO insulating barrier expands. The magnetic moments of each monolayer vary slightly in each case; furthermore, only the magnetic moment at the surface of the Co atom shows any enhancement (12%). The layer decomposed density of states profiles reveals that the bonding character of the junction interface is derived mainly from the 2p-3d hybridization of the MgO and Co interfacial atoms.

  8. Electronic properties of magnetically doped nanotubes

    Indian Academy of Sciences (India)

    Keivan Esfarjani; Z Chen; Y Kawazoe

    2003-01-01

    Effect of doping of carbon nanotubes by magnetic transition metal atoms has been considered in this paper. In the case of semiconducting tubes, it was found that the system has zero magnetization, whereas in metallic tubes the valence electrons of the tube screen the magnetization of the dopants: the coupling to the tube is usually antiferromagnetic (except for Cr).

  9. Exocyclic push-pull conjugated compounds. Part 3. An experimental NMR and theoretical MO ab initio study of the structure, the electronic properties and barriers to rotation about the exocyclic partial double bond in 2- exo-methylene- and 2-cyanoimino-quinazolines and -benzodiazepines

    Science.gov (United States)

    Benassi, R.; Bertarini, C.; Hilfert, L.; Kempter, G.; Kleinpeter, E.; Spindler, J.; Taddei, F.; Thomas, S.

    2000-03-01

    The structure of a number of 2- exo-methylene substituted quinazolines and benzodiazepines, respectively, 1, 3a, b, 4( X=-CN, -COOEt ) and their 2-cyanoimino substituted analogues 2, 3c, d( X=-CN, -SO 2C 6H 4-Me (p) was completely assigned by the whole arsenal of 1D and 2D NMR spectroscopic methods. The E/ Z isomerism at the exo-cyclic double bond was determined by both NMR spectroscopy and confirmed by ab initio quantum chemical calculations; the Z isomer is the preferred one, its amount proved dependent on steric hindrance. Due to the push-pull effect in this part of the molecules the restricted rotation about the partial C 2,C 11 and C 2,N 11 double bonds, could also be studied and the barrier to rotation measured by dynamic NMR spectroscopy. The free energies of activation of this dynamic process proved very similar along the compounds studied but being dependent on the polarity of the solvent. Quantum chemical calculations at the ab initio level were employed to prove the stereochemistry at the exo-cyclic partial double bonds of 1- 4, to calculate the barriers to rotation but also to discuss in detail both the ground and the transition state of the latter dynamic process in order to better understand electronic, inter- and intramolecular effects on the barrier to rotation which could be determined experimentally. In the cyanoimino substituted compounds 2, 3c, d, the MO ab initio calculations evidence the isomer interconversion to be better described by the internal rotation process than by the lateral shift mechanism.

  10. What Are Neural Tube Defects?

    Science.gov (United States)

    ... NICHD Research Information Clinical Trials Resources and Publications Neural Tube Defects (NTDs): Condition Information Skip sharing on social media links Share this: Page Content What are neural tube defects? Neural (pronounced NOOR-uhl ) tube defects are ...

  11. New camera tube improves ultrasonic inspection system

    Science.gov (United States)

    Berger, H.; Collis, W. J.; Jacobs, J. E.

    1968-01-01

    Electron multiplier, incorporated into the camera tube of an ultrasonic imaging system, improves resolution, effectively shields low level circuits, and provides a high level signal input to the television camera. It is effective for inspection of metallic materials for bonds, voids, and homogeneity.

  12. 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

    DEFF Research Database (Denmark)

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

    2011-01-01

    -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...

  13. Hydrogen adsorption on boron doped graphene: an {\\it ab initio} study

    OpenAIRE

    Miwa, R. H.; Martins, T B; Fazzio, A.

    2007-01-01

    The electronic and structural properties of (i) boron doped graphene sheets, and (ii) the chemisorption processes of hydrogen adatoms on the boron doped graphene sheets have been examined by {\\it ab initio} total energy calculations.

  14. Isolated Fallopian Tube Torsion

    Directory of Open Access Journals (Sweden)

    S. Kardakis

    2013-01-01

    Full Text Available Isolated torsion of the Fallopian tube is a rare gynecological cause of acute lower abdominal pain, and diagnosis is difficult. There are no pathognomonic symptoms; clinical, imaging, or laboratory findings. A preoperative ultrasound showing tubular adnexal masses of heterogeneous echogenicity with cystic component is often present. Diagnosis can rarely be made before operation, and laparoscopy is necessary to establish the diagnosis. Unfortunately, surgery often is performed too late for tube conservation. Isolated Fallopian tube torsion should be suspected in case of acute pelvic pain, and prompt intervention is necessary.

  15. Drastic changes of electronic structure and crystal chemistry upon oxidation of SnII2TiO4E2 into SnIV2TiO6: An ab initio study

    Science.gov (United States)

    Matar, Samir F.; Maglione, Mario; Nakhl, Michel; Kfoury, Charbel N.; Etourneau, Jean

    2016-09-01

    From DFT based calculations establishing energy-volume equations of state and electron localization mapping, the electronic structure and crystal chemistry changes from Sn2TiO4 to Sn2TiO6 by oxidation are rationalized; the key effect being the destabilization of divalent tin SnII towards tetravalent state SnIV leading to rutile Sn2TiO6 as experimentally observed. The subsequent electronic structure change is highlighted in the relative change of the electronic band gap which increases from ∼1 eV up to 2.2 eV and the 1.5 times increase of the bulk modulus assigned to the change from covalently SnII based compound to the more ionic SnIV one. Such trends are also confronted with the relevant properties of black SnIIO.

  16. Tube-Forming Assays.

    Science.gov (United States)

    Brown, Ryan M; Meah, Christopher J; Heath, Victoria L; Styles, Iain B; Bicknell, Roy

    2016-01-01

    Angiogenesis involves the generation of new blood vessels from the existing vasculature and is dependent on many growth factors and signaling events. In vivo angiogenesis is dynamic and complex, meaning assays are commonly utilized to explore specific targets for research into this area. Tube-forming assays offer an excellent overview of the molecular processes in angiogenesis. The Matrigel tube forming assay is a simple-to-implement but powerful tool for identifying biomolecules involved in angiogenesis. A detailed experimental protocol on the implementation of the assay is described in conjunction with an in-depth review of methods that can be applied to the analysis of the tube formation. In addition, an ImageJ plug-in is presented which allows automatic quantification of tube images reducing analysis times while removing user bias and subjectivity.

  17. Chest tube insertion - slideshow

    Science.gov (United States)

    ... presentations/100008.htm Chest tube insertion - series—Normal anatomy To use the sharing features ... pleural space is the space between the inner and outer lining of the lung. It is normally very thin, and lined only ...

  18. Snorkeling and Jones tubes

    OpenAIRE

    Lam, Lewis Y. W.; Weatherhead, Robert G.

    2015-01-01

    We report a case of tympanic membrane rupture during snorkeling in a 17-year-old young man who had previously undergone bilateral Jones tubes placed for epiphora. To our knowledge, this phenomenon has not been previously reported.

  19. Snorkeling and Jones tubes.

    Science.gov (United States)

    Lam, Lewis Y W; Weatherhead, Robert G

    2015-01-01

    We report a case of tympanic membrane rupture during snorkeling in a 17-year-old young man who had previously undergone bilateral Jones tubes placed for epiphora. To our knowledge, this phenomenon has not been previously reported.

  20. Nasogastric feeding tube

    Science.gov (United States)

    ... page: //medlineplus.gov/ency/patientinstructions/000182.htm Nasogastric feeding tube To use the sharing features on this ... the nose. It can be used for all feedings or for giving a person extra calories. It ...

  1. Ear tube insertion - slideshow

    Science.gov (United States)

    ... this page: //medlineplus.gov/ency/presentations/100045.htm Ear tube insertion - series—Normal anatomy To use the ... 4 Overview The eardrum (tympanic membrane) separates the ear canal from the middle ear. Review Date 8/ ...

  2. Kinking of medical tubes.

    Science.gov (United States)

    Ingles, David

    2004-05-01

    The phenomenon of kinking in medical tubing remains a problem for some applications, particularly critical ones such as transporting gasses or fluids. Design features are described to prevent its occurrence.

  3. Using a nasogastric tube.

    Science.gov (United States)

    Candy, C

    1986-09-01

    This discussion of the use of a nasogastric tube covers the equipment needed, the method, rehydration and feeding, prolonged nasogastric feeding, and stopping nasogastric feeding. A nasogastric tube is useful when children are unable to drink safely and in sufficient amounts for any of the following reasons: severe dehydration; if intravenous (IV) therapy is unavailable; low birth weight infants; or the child is drowsy or vomiting. Severely malnourished children may be fed initially in this way if they are too weak or anorexic to eat or drink normally. The following equipment is needed: nasogastric tube; lubricating fluid; a syringe; blue litmus paper, if available; adhesive tape; stethoscope if available; and fluid to be given. Explain to the child's parents and the child, if old enough to understand, what will be done; lie infants flat; measure the approximate length from the child's nostril to the ear lobe and then to the top of the abdomen with the tube and mark the position; clean the nostrils to remove the mucus, and lubricate the tip of the tube and gently insert into the nostril; give the child a drink of water if he or she is conscious; continue to pass the tube down until the position marked reaches the nostril; use the syringe to suck up some fluid and test with blue litmus paper to check that the tube is in the stomach; and inject 5-10 ml of fluid (saline or oral rehydration solution, not milk formula) by syringe if satisfied the tube is in the correct position. Where possible, give a continuous drip of fluid. If this is not possible, give frequent small amounts using the syringe as a funnel. If feeding continues for more than 24 hours, clean the nostrils daily with warm water and change the tube to the other nostril every few days. Also keep the mouth very clean with a dilute solution of 8% sodium bicarbonate, if available, or citrus fruit juice. To remove the tube, remove the adhesive tape, take the tube out gently and smoothly, and offer the child a

  4. Magnesium tube hydroforming

    Energy Technology Data Exchange (ETDEWEB)

    Liewald, M.; Pop, R. [Institute for Metal Forming Technology (IFU), Stuttgart (Germany)

    2008-04-15

    Magnesium alloys reveal a good strength-to-weight ratio in the family of lightweight metals and gains potential to provide up to 30% mass savings compared to aluminium and up to 75 % compared to steel. The use of sheet magnesium alloys for auto body applications is however limited due to the relatively low formability at room temperature. Within the scope of this paper, extruded magnesium tubes, which are suitable for hydroforming applications, have been investigated. Results obtained at room temperature using magnesium AZ31 tubes show that circumferential strains are limited to a maximal value of 4%. In order to examine the influence of the forming temperature on tube formability, investigations have been carried out with a new die set for hot internal high pressure (IHP) forming at temperatures up to 400 C. Earlier investigations with magnesium AZ31 tubes have shown that fractures occur along the welding line at tubes extruded over a spider die, whereby a non-uniform expansion at bursting with an elongation value of 24% can be observed. A maximum circumferential strain of approx. 60% could be attained when seamless, mechanically pre-expanded and annealed tubes of the same alloy have been used. The effect of annealing time on materials forming properties shows a fine grained structure for sufficient annealing times as well as deterioration with a large increase at same time. Hence, seamless ZM21 tubes have been used in the current investigations. With these tubes, an increased tensile fracture strain of 116% at 350 C is observed as against 19% at 20 C, obtained by tensile testing of milled specimens from the extruded tubes. This behaviour is also seen under the condition of tool contact during the IHP forming process. To determine the maximum circumferential strain at different forming temperatures and strain rates, the tubes are initially bulged in a die with square cross-section under plane stress conditions. Thereafter, the tubes are calibrated by using an

  5. First-principles calculations on the structure and electronic properties of boron doping zigzag single-walled carbon nanotubes

    Institute of Scientific and Technical Information of China (English)

    WEN QingBo; YU ShanSheng; ZHENG WeiTao

    2009-01-01

    Calculations have been made for single-walled zigzag (n, 0) carbon nanotubes containing substitutional boron impurity atoms using ab initio density functional theory. It is found that the formation energies of these nanotubes depend on the tube diameter, as do the electronic properties, and show periodic fea-ture that results from their different π bonding structures compared to those of perfect zigzag carbon nanotubes. When more boron atoms are incorporated into a single-walled zigzag carbon nanotube, the substitutional boron atoms tend to come together to form structure of BC3 nanodomains, and B-doped tubes have striking acceptor states above the top of the valence bands. For the structure of BC3, there are two kinds of configurations with different electronic structures.

  6. First-principles calculations on the structure and electronic properties of boron doping zigzag single-walled carbon nanotubes

    Institute of Scientific and Technical Information of China (English)

    2009-01-01

    Calculations have been made for single-walled zigzag(n,0) carbon nanotubes containing substitutional boron impurity atoms using ab initio density functional theory.It is found that the formation energies of these nanotubes depend on the tube diameter,as do the electronic properties,and show periodic fea-ture that results from their different π bonding structures compared to those of perfect zigzag carbon nanotubes.When more boron atoms are incorporated into a single-walled zigzag carbon nanotube,the substitutional boron atoms tend to come together to form structure of BC3 nanodomains,and B-doped tubes have striking acceptor states above the top of the valence bands.For the structure of BC3,there are two kinds of configurations with different electronic structures.

  7. Power vacuum tubes handbook

    CERN Document Server

    Whitaker, Jerry

    2012-01-01

    Providing examples of applications, Power Vacuum Tubes Handbook, Third Edition examines the underlying technology of each type of power vacuum tube device in common use today. The author presents basic principles, reports on new development efforts, and discusses implementation and maintenance considerations. Supporting mathematical equations and extensive technical illustrations and schematic diagrams help readers understand the material. Translate Principles into Specific Applications This one-stop reference is a hands-on guide for engineering personnel involved in the design, specification,

  8. Aeronautical tubes and pipes

    Science.gov (United States)

    Beauclair, N.

    1984-12-01

    The main and subcomponent French suppliers of aircraft tubes and pipes are discussed, and the state of the industry is analyzed. Quality control is essential for tubes with regard to their i.d. and metallurgical compositions. French regulations do not allow welded seam tubes in hydraulic circuits unless no other form is available, and then rustproofed steel must be installed. The actual low level of orders for any run of tubes dictates that the product is only one of several among the manufacturers' line. Automation, both in NDT and quality control, assures that the tubes meet specifications. A total of 10 French companies participate in the industry, serving both civil and military needs, with some companies specializing only in titanium, steel, or aluminum materials. Concerns wishing to enter the market must upgrade their equipment to meet the higher aeronautical specifications and be prepared to furnish tubes and pipes that serve both functional and structural purposes simultaneously. Additionally, pipe-bending machines must also perform to tight specifications. Pipes can range from 0.2 mm exterior diameter to 40 mm, with wall thicknesses from 0.02 mm to 3 mm. A chart containing a list of manufacturers and their respective specifications and characteristics is presented, and a downtrend in production with reduction of personnel is noted.

  9. A gas laser tube

    Energy Technology Data Exchange (ETDEWEB)

    Tetsuo, F.; Tokhikhide, N.

    1984-04-19

    A gas laser tube is described in which contamination of the laser gas mixture by the coolant is avoided, resulting in a longer service life of the mirrors. The holder contains two tubes, one inside the other. The laser gas mixture flows through the internal tube. An electrode is fastened to the holder. The coolant is pumped through the slot between the two tubes, for which a hole is cut into the holder. The external tube has a ring which serves to seal the cavity containing the coolant from the atmosphere. The internal tube has two rings, one to seal the laser gas mixture and the other to seal the coolant. A slot is located between these two rings, which leads to the atmosphere (the atmosphere layer). With this configuration, the degradation of the sealing properties of the internal ring caused by interaction with the atmospheric layer is not reflected in the purity of the laser gas mixture. Moreover, pollution of the mirrors caused by the penetration of the coolant into the cavity is eliminated.

  10. Dynamic tube/support interaction in heat exchanger tubes

    Energy Technology Data Exchange (ETDEWEB)

    Chen, S.S.

    1991-01-01

    The supports for heat exchanger tubes are usually plates with drilled holes; other types of supports also have been used. To facilitate manufacture and to allow for thermal expansion of the tubes, small clearances are used between tubes and tube supports. The dynamics of tube/support interaction in heat exchangers is fairly complicated. Understanding tube dynamics and its effects is important for heat exchangers. This paper summarizes the current state of the art on this subject and to identify future research needs. Specifically, the following topics are discussed: dynamics of loosely supported tubes, tube/support gap dynamics, tube response in flow, tube damage and wear, design considerations, and future research needs. 55 refs., 1 fig.

  11. NEI You Tube Videos: Amblyopia

    Medline Plus

    Full Text Available ... search for current job openings visit HHS USAJobs Home > NEI YouTube Videos > NEI YouTube Videos: Amblyopia NEI YouTube Videos YouTube Videos Home Age-Related Macular Degeneration Amblyopia Animations Blindness Cataract ...

  12. Bicanonical ab Initio Molecular Dynamics for Open Systems.

    Science.gov (United States)

    Frenzel, Johannes; Meyer, Bernd; Marx, Dominik

    2017-08-08

    Performing ab initio molecular dynamics simulations of open systems, where the chemical potential rather than the number of both nuclei and electrons is fixed, still is a challenge. Here, drawing on bicanonical sampling ideas introduced two decades ago by Swope and Andersen [ J. Chem. Phys. 1995 , 102 , 2851 - 2863 ] to calculate chemical potentials of liquids and solids, an ab initio simulation technique is devised, which introduces a fictitious dynamics of two superimposed but otherwise independent periodic systems including full electronic structure, such that either the chemical potential or the average fractional particle number of a specific chemical species can be kept constant. As proof of concept, we demonstrate that solvation free energies can be computed from these bicanonical ab initio simulations upon directly superimposing pure bulk water and the respective aqueous solution being the two limiting systems. The method is useful in many circumstances, for instance for studying heterogeneous catalytic processes taking place on surfaces where the chemical potential of reactants rather than their number is controlled and opens a pathway toward ab initio simulations at constant electrochemical potential.

  13. Up-date of traveling wave tube improvements

    Science.gov (United States)

    Buck, E.

    1978-01-01

    NASA research in the area of traveling wave tube technology is reviewed, with emphasis on the basic physics of guns and collectors and a computer model for the interaction between the electron beam and the RF circuit. The design of a multistage depressed collector, capable of multiplying tube efficiency by a factor of two or more, is presented; one such design has been adopted for commercial traveling wave tube production. A three-dimensional model of electron trajectories toward the collector also receives attention, as does the problem of RF circuit losses.

  14. Comparison Between Structures and Properties of ABS Nanocomposites Derived from Two Different Kinds of OMT

    Science.gov (United States)

    Cai, Yibing; Huang, Fenglin; Xia, Xin; Wei, Qufu; Tong, Xutao; Wei, Anfang; Gao, Weidong

    2010-03-01

    In the present work, the hexadecyl triphenyl phosphonium bromide (P16) and cetyl pyridium chloride (CPC) were used to modify montmorillonite (MMT) based on the structural characteristic of the engineering thermoplastic acrylonitrile-butadiene-styrene copolymer (ABS) and the principle of “like dissolves like”, and then used to prepare the ABS/organic-modified montmorillonite (OMT) nanocomposites by melt-intercalation method. The influences of two different kinds of OMT on the structures and properties of the ABS nanocomposites were characterized by x-ray diffraction (XRD), transmission electron microscopy (TEM), high-resolution electron microscopy (HREM), thermogravimetric analyses (TGA), Cone calorimetry and dynamic mechanical analyses (DMA), respectively. The increased basal spacing showed that ABS intercalated into the gallery of the OMT. The morphology indicated that the OMT dispersed well in the ABS resin and the intercalated structure for ABS/OMT-P16 nanocomposites and intercalated-exfoliated structure for ABS/OMT-CPC nanocomposites were respectively formed. The TGA results revealed that onset temperature of thermal degradation and charred residue at 700 °C of the ABS nanocomposites was remarkably enhanced compared to the pure ABS. It was also found from the Cone calorimetry tests that the peak of heat release rate (PHRR) decreased significantly, contributing to the reduced flammability. The DMA measurements indicated that the loading of silicate clays improved the storage modulus of the ABS resin. The partial exfoliation of the OMT-CPC within ABS nanocomposites was advantageous to increasing thermal stability properties, decreasing flammability properties, and improving mechanical properties.

  15. Comparative study of electroless copper film on different self-assembled monolayers modified ABS substrate.

    Science.gov (United States)

    Xu, Jiushuai; Fan, Ruibin; Wang, Jiaolong; Jia, Mengke; Xiong, Xuanrui; Wang, Fang

    2014-04-15

    Copper films were grown on (3-Mercaptopropyl)trimethoxysilane (MPTMS), (3-Aminopropyl)triethoxysilane (APTES) and 6-(3-(triethoxysilyl)propylamino)-1,3,5- triazine-2,4-dithiol monosodium (TES) self-assembled monolayers (SAMs) modified acrylonitrile-butadiene-styrene (ABS) substrate via electroless copper plating. The copper films were examined using scanning electron microscopy (SEM) and X-ray diffraction (XRD). Their individual deposition rate and contact angle were also investigated to compare the properties of SAMs and electroless copper films. The results indicated that the formation of copper nuclei on the TES-SAMs modified ABS substrate was faster than those on the MPTMS-SAMs and APTES-SAMs modified ABS substrate. SEM images revealed that the copper film on TES-SAM modified ABS substrate was smooth and uniform, and the density of copper nuclei was much higher. Compared with that of TES-SAMs modified resin, the coverage of copper nuclei on MPTMS and APTES modified ABS substrate was very limited and the copper particle size was too big. The adhesion property test demonstrated that all the SAMs enhanced the interfacial interaction between copper plating and ABS substrate. XRD analysis showed that the copper film deposited on SAM-modified ABS substrate had a structure with Cu(111) preferred orientation, and the copper film deposited on TES-SAMs modified ABS substrate is better than that deposited on MPTMS-SAMs or APTES-SAMs modified ABS resins in electromigrtion resistance.

  16. Comparative Study of Electroless Copper Film on Different Self-Assembled Monolayers Modified ABS Substrate

    Directory of Open Access Journals (Sweden)

    Jiushuai Xu

    2014-04-01

    Full Text Available Copper films were grown on (3-Mercaptopropyltrimethoxysilane (MPTMS, (3-Aminopropyltriethoxysilane (APTES and 6-(3-(triethoxysilylpropylamino-1,3,5- triazine-2,4-dithiol monosodium (TES self-assembled monolayers (SAMs modified acrylonitrile-butadiene-styrene (ABS substrate via electroless copper plating. The copper films were examined using scanning electron microscopy (SEM and X-ray diffraction (XRD. Their individual deposition rate and contact angle were also investigated to compare the properties of SAMs and electroless copper films. The results indicated that the formation of copper nuclei on the TES-SAMs modified ABS substrate was faster than those on the MPTMS-SAMs and APTES-SAMs modified ABS substrate. SEM images revealed that the copper film on TES-SAM modified ABS substrate was smooth and uniform, and the density of copper nuclei was much higher. Compared with that of TES-SAMs modified resin, the coverage of copper nuclei on MPTMS and APTES modified ABS substrate was very limited and the copper particle size was too big. The adhesion property test demonstrated that all the SAMs enhanced the interfacial interaction between copper plating and ABS substrate. XRD analysis showed that the copper film deposited on SAM-modified ABS substrate had a structure with Cu(111 preferred orientation, and the copper film deposited on TES-SAMs modified ABS substrate is better than that deposited on MPTMS-SAMs or APTES-SAMs modified ABS resins in electromigrtion resistance.

  17. A vacuum-sealed miniature X-ray tube based on carbon nanotube field emitters

    Science.gov (United States)

    Heo, Sung Hwan; Kim, Hyun Jin; Ha, Jun Mok; Cho, Sung Oh

    2012-05-01

    A vacuum-sealed miniature X-ray tube based on a carbon nanotube field-emission electron source has been demonstrated. The diameter of the X-ray tube is 10 mm; the total length of the tube is 50 mm, and no external vacuum pump is required for the operation. The maximum tube voltage reaches up to 70 kV, and the X-ray tube generates intense X-rays with the air kerma strength of 108 Gy·cm2 min-1. In addition, X-rays produced from the miniature X-ray tube have a comparatively uniform spatial dose distribution.

  18. A vacuum-sealed miniature X-ray tube based on carbon nanotube field emitters

    OpenAIRE

    Heo, Sung Hwan; Kim, Hyun Jin; Ha, Jun Mok; Cho, Sung Oh

    2012-01-01

    A vacuum-sealed miniature X-ray tube based on a carbon nanotube field-emission electron source has been demonstrated. The diameter of the X-ray tube is 10 mm; the total length of the tube is 50 mm, and no external vacuum pump is required for the operation. The maximum tube voltage reaches up to 70 kV, and the X-ray tube generates intense X-rays with the air kerma strength of 108 Gy·cm2 min−1. In addition, X-rays produced from the miniature X-ray tube have a comparatively uniform spatial dose ...

  19. Characterization of ultrafine-grained aluminum tubes processed by Tube Cyclic Extrusion–Compression (TCEC)

    Energy Technology Data Exchange (ETDEWEB)

    Babaei, A., E-mail: A_babaei@ut.ac.ir; Mashhadi, M.M.

    2014-09-15

    Tube Cyclic Extrusion–Compression as a novel severe plastic deformation technique for tubes was utilized for processing ultrafine grained 1050 aluminum alloy for the first time. In this method, aluminum tube is fully constrained and deformed between mandrel and chamber with a small neck zone. The material deformation during Tube Cyclic Extrusion–Compression processing analyzed and the grain refinement mechanism were described. The capability of Tube Cyclic Extrusion–Compression in grain refinement of the aluminum alloy was demonstrated by transmission electron microscopy observations and X-ray diffraction line profile analysis. The micrographs of the evolved microstructure show grain size of 850 nm and 550 nm after the first and second processing cycles of Tube Cyclic Extrusion–Compression, respectively. Mechanical properties of the initial and processed specimens were extracted from ring-hoop tensile tests. The documented results confirm grain refinement by showing remarkable increase in the yield and ultimate strengths. The main increase in strength and decrease in elongation take place after the first cycle. The microhardness assessments illustrate increase from the initial value of 29 Hv to 44 and 49 Hv respectively after the first and second cycles of Tube Cyclic Extrusion–Compression. There is a good homogeneity in peripheral microhardness and microhardness across the tube thickness. - Highlights: • Tubes of AA1050 for the first time were successfully SPD processed by TCEC. • The grain size was refined to 550 nm after two cycles of TCEC. • Notable increase in the strength and decrease in the elongation were documented. • The microhardness increased to 49 Hv from the initial value of 29 Hv. • Good homogeneity in the microhardness distribution was recorded.

  20. Thermonuclear Reflect AB-Reactor

    CERN Document Server

    Bolonkin, Alexander

    2008-01-01

    The author offers a new kind of thermonuclear reflect reactor. The remarkable feature of this new reactor is a three net AB reflector, which confines the high temperature plasma. The plasma loses part of its energy when it contacts with the net but this loss can be compensated by an additional permanent plasma heating. When the plasma is rarefied (has a small density), the heat flow to the AB reflector is not large and the temperature in the triple reflector net is lower than 2000 - 3000 K. This offered AB-reactor has significantly less power then the currently contemplated power reactors with magnetic or inertial confinement (hundreds-thousands of kW, not millions of kW). But it is enough for many vehicles and ships and particularly valuable for tunnelers, subs and space apparatus, where air to burn chemical fuel is at a premium or simply not available. The author has made a number of innovations in this reactor, researched its theory, developed methods of computation, made a sample computation of typical pr...

  1. Effect of tube size on electromagnetic tube bulging

    Institute of Scientific and Technical Information of China (English)

    2007-01-01

    The commercial finite code ANSYS was employed for the simulation of the electromagnetic tube bulging process. The finite element model and boundary conditions were thoroughly discussed. ANSYS/EMAG was used to model the time varying electromagnetic field in order to obtain the radial and axial magnetic pressure acting on the tube. The magnetic pressure was then used as boundary conditions to model the high velocity deformation of various length tube with ANSYS/LSDYNA. The time space distribution of magnetic pressure on various length tubes was presented. Effect of tube size on the distribution of radial magnetic pressure and axial magnetic pressure and high velocity deformation were discussed. According to the radial magnetic pressure ratio of tube end to tube center and corresponding dimensionless length ratio of tube to coil, the free electromagnetic tube bulging was studied in classification. The calculated results show good agreements with practice.

  2. Traveling wave tube and method of manufacture

    Science.gov (United States)

    Vancil, Bernard K. (Inventor)

    2004-01-01

    A traveling wave tube includes a glass or other insulating envelope having a plurality of substantially parallel glass rods supported therewithin which in turn support an electron gun, a collector and an intermediate slow wave structure. The slow wave structure itself provides electrostatic focussing of a central electron beam thereby eliminating the need for focussing magnetics and materially decreasing the cost of construction as well as enabling miniaturization. The slow wave structure advantageously includes cavities along the electron beam through which the r.f. energy is propagated, or a double, interleaved ring loop structure supported by dielectric fins within a ground plane cylinder disposed coaxially within the glass envelope.

  3. Categorising YouTube

    Directory of Open Access Journals (Sweden)

    Thomas Mosebo Simonsen

    2011-09-01

    Full Text Available This article provides a genre analytical approach to creating a typology of the User Generated Content (UGC of YouTube. The article investigates the construction of navigationprocesses on the YouTube website. It suggests a pragmatic genre approach that is expanded through a focus on YouTube’s technological affordances. Through an analysis of the different pragmatic contexts of YouTube, it is argued that a taxonomic understanding of YouTube must be analysed in regards to the vacillation of a user-driven bottom-up folksonomy and a hierarchical browsing system that emphasises a culture of competition and which favours the already popular content of YouTube. With this taxonomic approach, the UGC videos are registered and analysed in terms of empirically based observations. The article identifies various UGC categories and their principal characteristics. Furthermore, general tendencies of the UGC within the interacting relationship of new and old genres are discussed. It is argued that the utility of a conventional categorical system is primarily of analytical and theoretical interest rather than as a practical instrument.

  4. Tracheostomy tubes and related appliances.

    Science.gov (United States)

    Hess, Dean R

    2005-04-01

    Tracheostomy tubes are used to administer positive-pressure ventilation, to provide a patent airway, to provide protection from aspiration, and to provide access to the lower respiratory tract for airway clearance. They are available in a variety of sizes and styles, from several manufacturers. The dimensions of tracheostomy tubes are given by their inner diameter, outer diameter, length, and curvature. Differences in length between tubes of the same inner diameter, but from different manufacturers, are not commonly appreciated but may have important clinical implications. Tracheostomy tubes can be angled or curved, a feature that can be used to improve the fit of the tube in the trachea. Extra proximal length tubes facilitate placement in patients with large necks, and extra distal length tubes facilitate placement in patients with tracheal anomalies. Several tube designs have a spiral wire reinforced flexible design and have an adjustable flange design to allow bedside adjustments to meet extra-length tracheostomy tube needs. Tracheostomy tubes can be cuffed or uncuffed. Cuffs on tracheostomy tubes include high-volume low-pressure cuffs, tight-to-shaft cuffs, and foam cuffs. The fenestrated tracheostomy tube has an opening in the posterior portion of the tube, above the cuff, which allows the patient to breathe through the upper airway when the inner cannula is removed. Tracheostomy tubes with an inner cannula are called dual-cannula tracheostomy tubes. Several tracheostomy tubes are designed specifically for use with the percutaneous tracheostomy procedure. Others are designed with a port above the cuff that allows for subglottic aspiration of secretions. The tracheostomy button is used for stoma maintenance. It is important for clinicians caring for patients with a tracheostomy tube to understand the nuances of various tracheostomy tube designs and to select a tube that appropriately fits the patient.

  5. The C3-bending vibrational levels of the C3-Kr and C3-Xe van der Waals complexes studied by their Ã-X̃ electronic transitions and by ab initio calculations.

    Science.gov (United States)

    Chao, Jun-Mei; Tham, Keng Seng; Zhang, Guiqiu; Merer, Anthony J; Hsu, Yen-Chu; Hu, Wei-Ping

    2011-02-21

    Fluorescence excitation spectra and wavelength-resolved emission spectra of the C(3)-Kr and C(3)-Xe van der Waals (vdW) complexes have been recorded near the 2(2-)(0), 2(2+)(0), 2(4-)(0), and 1(1)(0) bands of the Ã(1)Π(u)-X̃(1)Σ(g)(+) system of the C(3) molecule. In the excitation spectra, the spectral features of the two complexes are red-shifted relative to those of free C(3) by 21.9-38.2 and 34.3-36.1 cm(-1), respectively. The emission spectra from the à state of the Kr complex consist of progressions in the two C(3)-bending vibrations (ν(2), ν(4)), the vdW stretching (ν(3)), and bending vibrations (ν(6)), suggesting that the equilibrium geometry in the X̃ state is nonlinear. As in the Ar complex [Zhang et al., J. Chem. Phys. 120, 3189 (2004)], the C(3)-bending vibrational levels of the Kr complex shift progressively to lower energy with respect to those of free C(3) as the bending quantum number increases. Their vibrational structures could be modeled as perturbed harmonic oscillators, with the dipole-induced dipole terms of the Ar and Kr complexes scaled roughly by the polarizabilities of the Ar and Kr atoms. Emission spectra of the Xe complex, excited near the Ã, 2(2-) level of free C(3), consist only of progressions in even quanta of the C(3)-bending and vdW modes, implying that the geometry in the higher vibrational levels (υ(bend) ≥ 4, E(vib) ≥ 328 cm(-1)) of the X̃ state is (vibrationally averaged) linear. In this structure the Xe atom bonds to one of the terminal carbons nearly along the inertial a-axis of bent C(3). Our ab initio calculations of the Xe complex at the level of CCSD(T)∕aug-cc-pVTZ (C) and aug-cc-pVTZ-PP (Xe) predict that its equilibrium geometry is T-shaped (as in the Ar and Kr complexes), and also support the assignment of a stable linear isomer when the amplitude of the C(3) bending vibration is large (υ(4) ≥ 4).

  6. Ab initio study of structural stability and electronic properties of Ti{sub 1-x}Mg{sub x}Cr{sub 2} and TiMg{sub x}Cr{sub 2-x} laves phase

    Energy Technology Data Exchange (ETDEWEB)

    Sari, A., E-mail: sari.aouatef@yahoo.fr; Merad, G. [Unité de Recherché Matériaux et Energies Renouvelables. Division d’Etudes et de Prédiction des Matériaux. Université Abou Bekr Belkaid. Tlemcen. Algerie (Algeria)

    2015-03-30

    The structural stability and electronic properties of TiMgCr{sub 2} laves phase have been calculated and compared. It is found that Mg prefer to substitutes titanium than chromium. The values of entalpies of formation show that Ti{sub 1-x}Mg{sub x}Cr{sub 2} may exist for only one concentration x=0.125 and the more favorable alloy is Ti{sub 0.875}Mg{sub 0.125}Cr{sub 2}. For TiCr{sub 2}, the optimized structural parameters were in good agreement with experimental values, while for TiMgCr{sub 2}, there is not experimental data. The electronic densities of states (DOS) are given and the nature of bonds are also discussed.

  7. Magnetic interactions and electronic structure of $\\rm{Pt_{2}Mn_{1−x}Y_{x}Ga (Y = Cr and Fe)$ system: An $\\it{ab-initio}$ calculation

    Indian Academy of Sciences (India)

    TUFAN ROY; APARNA CHAKRABARTI

    2017-07-01

    First-principles density functional theory-based calculations have been carried out to predict the effects of Mn replacement by Fe and Cr on electronic as well as magnetic properties of $\\rm{Pt_{2}MnGa}$ and $\\rm{Ni_{2}MnGa}$. All the materials studied here are predicted to have conventional Heusler alloy structure in their ground state and they are found to be electronically stable on the basis of their respective formation energy. The replacement of Mn by Fe leads to a ferromagnetic ground state whereas in case of Mn replacement by Cr an intrasublattice antiferromagnetic configuration has been observed to have lower energy. We study the magnetic exchange interaction between the atoms for the materials with ferromagnetic and antiferromagnetic configurations to show the effects of Fe and Cr substitution at Mn site on the magnetic interactions of these systems. Detailed analysis of electronic structure in terms of density of states has been carried out to study the effect of substitution.

  8. Theoretical investigation of electronic, magnetic and optical properties of ZnSe doped TM and co-doped with MnTM (TM: Fe, Cr, Co): AB-initio study

    Energy Technology Data Exchange (ETDEWEB)

    Behloul, M. [LMPHE (URAC 12), Departement of Physique, B.P. 1014, Faculty of Science, University Mohammed V, Rabat (Morocco); Salmani, E., E-mail: elmehdisalmani@gmail.com [LMPHE (URAC 12), Departement of Physique, B.P. 1014, Faculty of Science, University Mohammed V, Rabat (Morocco); Ez-Zahraouy, H. [LMPHE (URAC 12), Departement of Physique, B.P. 1014, Faculty of Science, University Mohammed V, Rabat (Morocco); Benyoussef, A. [LMPHE (URAC 12), Departement of Physique, B.P. 1014, Faculty of Science, University Mohammed V, Rabat (Morocco); The Institute for Nanomaterials and Nanotechnology, MAScIR (Moroccan Fondation for Advanced Science, Innovation and Research), Rabat (Morocco)

    2016-12-01

    Based upon the first principal spin density functional calculation, the electronic, magnetic and optical properties of ZnTMSe and ZnMnTMSe where TM=Fe, Cr, Co are studied using the Korringa-Kohn-Rostoker coherent potential approximation (KKR-CPA) method within the local density (LDA)and the self-interaction-corrected(SIC) approximation. The purpose of this study is to determine the effect of different type of dopant and concentration on ferromagnetic and half metallic behavior of ZnSe. Therefore the magnetic disorder local moment (DLM) and the ferromagnetic state are investigated for different concentrations of Mn, Fe, Cr and Co; also the advantages of co-doped ZnSe with TM elements, behavior at room temperature are discussed. The electronic structure and optical properties are studied employing the local density (LDA) and the self-interaction-corrected (SIC) approximation. Moreover, the X-ray spectra modeling are in good agreement with the electronic and magnetic properties results. - Highlights: • The magnetic properties of ZnSe codoped with MnY(Y: Fe, Cr, Co) has been investigated. • The half-metallic appears in ZnSe codoped with impurities at low concentration. • The advantages of codoped ZnSe with impurities at room temperature are discussed.

  9. Thermochemical data for CVD modeling from ab initio calculations

    Energy Technology Data Exchange (ETDEWEB)

    Ho, P. [Sandia National Labs., Albuquerque, NM (United States); Melius, C.F. [Sandia National Labs., Livermore, CA (United States)

    1993-12-31

    Ab initio electronic-structure calculations are combined with empirical bond-additivity corrections to yield thermochemical properties of gas-phase molecules. A self-consistent set of heats of formation for molecules in the Si-H, Si-H-Cl, Si-H-F, Si-N-H and Si-N-H-F systems is presented, along with preliminary values for some Si-O-C-H species.

  10. (abstract) Studies on AB(sub 5) Metal Hydride Alloys with Sn Additives

    Science.gov (United States)

    Ratnakumar, B. V.; Surampudi, S.; Stefano, S. Di; Halpert, G.; Witham, C.; Fultz, B.

    1994-01-01

    The use of metal hydrides as negative electrodes in alkaline rechargeable cells is becoming increasingly popular, due to several advantages offered by the metal hydrides over conventional anode materials (such as Zn, Cd) in terms of specific energy environmental cycle life and compatibility. Besides, the similarities in the cell voltage pressure characteristics, and charge control methods of the Ni-MH cells to the commonly used Ni-Cd point to a projected take over of 25% of the Ni-Cd market for consumer electronics by the Ni-MH cells in the next couple of years. Two classes of metal hydrides alloys based on rare earth metals (AB(sub 5)) and titanium (AB(sub 2)) are being currently developed at various laboratories. AB(sub 2) alloys exhibit higher specific energy than the AB(sub 5) alloys but the state of the art commercial Ni-MH cells are predominately manufactured using AB(sub 5) alloys.

  11. Ab-initio study of electronic structure and magnetic properties of half-metallic Fe{sub 2}Mn{sub 1−x}V{sub x}Si{sub 0.5}Al{sub 0.5} alloys

    Energy Technology Data Exchange (ETDEWEB)

    Go, Anna, E-mail: annago@alpha.uwb.edu.pl

    2014-11-15

    Ab-initio electronic structure calculations are carried out for quinternary Fe{sub 2}Mn{sub 1−x}V{sub x}Si{sub 0.5}Al{sub 0.5} alloys. When x=0 the alloy is half-metallic ferromagnet, with magnetic moment following the Slater–Pauling rule. Replacement of Mn by V, changes its electronic and magnetic structure. V-doped alloys exhibit half-metallic behavior for x≤0.25. However, even for higher V concentrations, electronic spin polarization is still very high, what makes the alloys interesting for spintronic applications. - Graphical abstract: Densities of states of Fe{sub 2}MnSi{sub 0.5}Al{sub 0.5} and magnetic moments of Fe{sub 2}Mn{sub 1−x}V{sub x}Si{sub 0.5}Al{sub 0.5}. - Highlights: • Fe{sub 2}MnSi{sub 0.5}Al{sub 0.5} is a half-metallic ferromagnet with a minority band gap of 0.49 eV. • Half-metallic band gap is very stable against the change of the lattice parameter. • Half-metallic band gap is obtained for Fe{sub 2}Mn{sub 1−x}V{sub x}Si{sub 0.5}Al{sub 0.5} for x≤0.25. • Electronic spin polarization is very high and equal to at least 95% for x≤0.625. • The main carrier of magnetism of the compound is manganese.

  12. Management of chest drainage tubes after lung surgery.

    Science.gov (United States)

    Satoh, Yukitoshi

    2016-06-01

    Since chest tubes have been routinely used to drain the pleural space, particularly after lung surgery, the management of chest tubes is considered to be essential for the thoracic surgeon. The pleural drainage system requires effective drainage, suction, and water-sealing. Another key point of chest tube management is that a water seal is considered to be superior to suction for most air leaks. Nowadays, the most common pleural drainage device attached to the chest tube is the three-bottle system. An electronic chest drainage system has been developed that is effective in standardizing the postoperative management of chest tubes. More liberal use of digital drainage devices in the postoperative management of the pleural space is warranted. The removal of chest tubes is a common procedure occurring almost daily in hospitals throughout the world. Extraction of the tube is usually done at the end of full inspiration or at the end of full expiration. The tube removal technique is not as important as how it is done and the preparation for the procedure. The management of chest tubes must be based on careful observation, the patient's characteristics, and the operative procedures that had been performed.

  13. Heat-shrink plastic tubing seals joints in glass tubing

    Science.gov (United States)

    Del Duca, B.; Downey, A.

    1968-01-01

    Small units of standard glass apparatus held together by short lengths of transparent heat-shrinkable polyolefin tubing. The tubing is shrunk over glass O-ring type connectors having O-rings but no lubricant.

  14. The thermal tube

    Energy Technology Data Exchange (ETDEWEB)

    Semena, M.G.

    1980-08-30

    A thermal tube is proposed which contains a layer of dielectric, capillary porous material located on the internal surface of the body. To increase the heat transmitting capability, the layer of capillary porous material is made in the form of a felting, formed by hollow fibers from a non-alkaline, borosilicate glass.

  15. Prawns in Bamboo Tube

    Institute of Scientific and Technical Information of China (English)

    1998-01-01

    Ingredients: 400 grams Jiwei prawns, 25 grams pork shreds, 5 grams sliced garlic. Condiments: 5 grams cooking oil, minced ginger root and scallions, cooking wine, salt, pepper and MSG (optional) Method: 1. Place the Shelled prawns into a bowl and mix with all the condiments. 2. Stuff the prawns into a fresh bamboo tube,

  16. Cladding tube manufacturing technology

    Energy Technology Data Exchange (ETDEWEB)

    Hahn, R. [Kraftwerk Union AG, Mulheim (Germany); Jeong, Y.H.; Baek, B.J.; Kim, K.H.; Kim, S.J.; Choi, B.K.; Kim, J.M. [Korea Atomic Energy Research Institute, Taejon (Korea, Republic of)

    1999-04-01

    This report gives an overview of the manufacturing routine of PWR cladding tubes. The routine essentially consists of a series of deformation and annealing processes which are necessary to transform the ingot geometry to tube dimensions. By changing shape, microstructure and structure-related properties are altered simultaneously. First, a short overview of the basics of that part of deformation geometry is given which is related to tube reducing operations. Then those processes of the manufacturing routine which change the microstructure are depicted, and the influence of certain process parameters on microstructure and material properties are shown. The influence of the resulting microstructure on material properties is not discussed in detail, since it is described in my previous report 'Alloy Development for High Burnup Cladding.' Because of their paramount importance still up to now, and because manufacturing data and their influence on properties for other alloys are not so well established or published, the descriptions are mostly related to Zry4 tube manufacturing, and are only in short for other alloys. (author). 9 refs., 46 figs.

  17. Misdirected Minitracheostomy Tube

    Science.gov (United States)

    Singh, Ajmer; Nanda, Chinmaya; Mehta, Yatin

    2017-01-01

    We report a patient who after an uneventful coronary artery bypass graft surgery and left ventricular aneurysmorrhaphy developed intracerebral hemorrhage and subsequently required minitracheostomy. Chest X-ray showed misdirected minitracheostomy tube facing upward toward the laryngeal opening which was repositioned using bronchoscope. PMID:28074805

  18. Misdirected minitracheostomy tube

    Directory of Open Access Journals (Sweden)

    Ajmer Singh

    2017-01-01

    Full Text Available We report a patient who after an uneventful coronary artery bypass graft surgery and left ventricular aneurysmorrhaphy developed intracerebral hemorrhage and subsequently required minitracheostomy. Chest X-ray showed misdirected minitracheostomy tube facing upward toward the laryngeal opening which was repositioned using bronchoscope.

  19. ABS: Sequence alignment by scanning

    KAUST Repository

    Bonny, Mohamed Talal

    2011-08-01

    Sequence alignment is an essential tool in almost any computational biology research. It processes large database sequences and considered to be high consumers of computation time. Heuristic algorithms are used to get approximate but fast results. We introduce fast alignment algorithm, called Alignment By Scanning (ABS), to provide an approximate alignment of two DNA sequences. We compare our algorithm with the well-known alignment algorithms, the FASTA (which is heuristic) and the \\'Needleman-Wunsch\\' (which is optimal). The proposed algorithm achieves up to 76% enhancement in alignment score when it is compared with the FASTA Algorithm. The evaluations are conducted using different lengths of DNA sequences. © 2011 IEEE.

  20. AP calculus AB/BC

    CERN Document Server

    Schwartz, Stu

    2013-01-01

    All Access for the AP® Calculus AB & BC Exams Book + Web + Mobile Everything you need to prepare for the Advanced Placement® exam, in a study system built around you! There are many different ways to prepare for an Advanced Placement® exam. What's best for you depends on how much time you have to study and how comfortable you are with the subject matter. To score your highest, you need a system that can be customized to fit you: your schedule, your learning style, and your current level of knowledge. This book, and the free online tools that come with it, will help you personalize your AP® Cal