WorldWideScience

Sample records for simulated electronic structures

  1. Development of the simulation package 'ELSES' for extra-large-scale electronic structure calculation

    International Nuclear Information System (INIS)

    Hoshi, T; Fujiwara, T

    2009-01-01

    An early-stage version of the simulation package 'ELSES' (extra-large-scale electronic structure calculation) is developed for simulating the electronic structure and dynamics of large systems, particularly nanometer-scale and ten-nanometer-scale systems (see www.elses.jp). Input and output files are written in the extensible markup language (XML) style for general users. Related pre-/post-simulation tools are also available. A practical workflow and an example are described. A test calculation for the GaAs bulk system is shown, to demonstrate that the present code can handle systems with more than one atom species. Several future aspects are also discussed.

  2. Atomistic simulations of divacancy defects in armchair graphene nanoribbons: Stability, electronic structure, and electron transport properties

    Energy Technology Data Exchange (ETDEWEB)

    Zhao, Jun [College of Physical Science and Technology, Yangtze University, Jingzhou, Hubei 434023 (China); Zeng, Hui, E-mail: zenghui@yangtzeu.edu.cn [College of Physical Science and Technology, Yangtze University, Jingzhou, Hubei 434023 (China); Wei, Jianwei [College of Optoelectronic Information, Chongqing University of Technology, Chongqing 400054 (China); Li, Biao; Xu, Dahai [College of Physical Science and Technology, Yangtze University, Jingzhou, Hubei 434023 (China)

    2014-01-17

    Using the first principles calculations associated with nonequilibrium Green's function, we have studied the electronic structures and quantum transport properties of defective armchair graphene nanoribbon (AGNR) in the presence of divacancy defects. The triple pentagon–triple heptagon (555–777) defect in the defective AGNR is energetically more favorable than the pentagon–octagon–pentagon (5–8–5) defect. Our calculated results reveal that both 5–8–5-like defect and 555–777-like defect in AGNR could improve the electron transport. It is anticipated that defective AGNRs can exhibit large range variations in transport behaviors, which are strongly dependent on the distributions of the divacancy defect.

  3. Simulation of electronic structure Hamiltonians in a superconducting quantum computer architecture

    Energy Technology Data Exchange (ETDEWEB)

    Kaicher, Michael; Wilhelm, Frank K. [Theoretical Physics, Saarland University, 66123 Saarbruecken (Germany); Love, Peter J. [Department of Physics, Haverford College, Haverford, Pennsylvania 19041 (United States)

    2015-07-01

    Quantum chemistry has become one of the most promising applications within the field of quantum computation. Simulating the electronic structure Hamiltonian (ESH) in the Bravyi-Kitaev (BK)-Basis to compute the ground state energies of atoms/molecules reduces the number of qubit operations needed to simulate a single fermionic operation to O(log(n)) as compared to O(n) in the Jordan-Wigner-Transformation. In this work we will present the details of the BK-Transformation, show an example of implementation in a superconducting quantum computer architecture and compare it to the most recent quantum chemistry algorithms suggesting a constant overhead.

  4. Electronic structure and simulated STM images of non-honeycomb phosphorene allotropes

    Science.gov (United States)

    Kaur, Sumandeep; Kumar, Ashok; Srivastava, Sunita; Tankeshwar, K.

    2018-04-01

    We have investigated the electronic structure and simulated STM images of various non-honeycomb allotropes of phosphorene namely ɛ - P, ζ - P, η - P and θ - P, within combined density functional theory and Tersoff-Hamman approach. All these allotropes are found to be energetically stable and electronically semiconductingwith bandgap ranging between 0.5-1.2 eV. Simulated STM images show distinctly different features in terms of the topography. Different maximas in the distance-height profile indicates the difference in buckling of atoms in these allotropes. Distinctly different images obtained in this study may be useful to differentiate various allotropes that can serve as fingerprints to identify various allotropes during the synthesis of phosphorene.

  5. DFT simulation, quantum chemical electronic structure, spectroscopic and structure-activity investigations of 2-benzothiazole acetonitrile.

    Science.gov (United States)

    Arjunan, V; Thillai Govindaraja, S; Jose, Sujin P; Mohan, S

    2014-07-15

    The Fourier transform infrared and FT-Raman spectra of 2-benzothiazole acetonitrile (BTAN) have been recorded in the range 4000-450 and 4000-100 cm(-1) respectively. The conformational analysis of the compound has been carried out to obtain the stable geometry of the compound. The complete vibrational assignment and analysis of the fundamental modes of the compound are carried out using the experimental FTIR and FT-Raman data and quantum chemical studies. The experimental vibrational frequencies are compared with the wavenumbers derived theoretically by B3LYP gradient calculations employing the standard 6-31G(**), high level 6-311++G(**) and cc-pVTZ basis sets. The structural parameters, thermodynamic properties and vibrational frequencies of the normal modes obtained from the B3LYP methods are in good agreement with the experimental data. The (1)H (400 MHz; CDCl3) and (13)C (100 MHz;CDCl3) nuclear magnetic resonance (NMR) spectra are also recorded. The electronic properties, the energies of the highest occupied and lowest unoccupied molecular orbitals are measured by DFT approach. The kinetic stability of the molecule has been determined from the frontier molecular orbital energy gap. The charges of the atoms and the structure-chemical reactivity relations of the compound are determined by its chemical potential, global hardness, global softness, electronegativity, electrophilicity and local reactivity descriptors by conceptual DFT methods. The non-linear optical properties of the compound have been discussed by measuring the polarisability and hyperpolarisability tensors. Copyright © 2014 Elsevier B.V. All rights reserved.

  6. Statistical Exploration of Electronic Structure of Molecules from Quantum Monte-Carlo Simulations

    Energy Technology Data Exchange (ETDEWEB)

    Prabhat, Mr; Zubarev, Dmitry; Lester, Jr., William A.

    2010-12-22

    In this report, we present results from analysis of Quantum Monte Carlo (QMC) simulation data with the goal of determining internal structure of a 3N-dimensional phase space of an N-electron molecule. We are interested in mining the simulation data for patterns that might be indicative of the bond rearrangement as molecules change electronic states. We examined simulation output that tracks the positions of two coupled electrons in the singlet and triplet states of an H2 molecule. The electrons trace out a trajectory, which was analyzed with a number of statistical techniques. This project was intended to address the following scientific questions: (1) Do high-dimensional phase spaces characterizing electronic structure of molecules tend to cluster in any natural way? Do we see a change in clustering patterns as we explore different electronic states of the same molecule? (2) Since it is hard to understand the high-dimensional space of trajectories, can we project these trajectories to a lower dimensional subspace to gain a better understanding of patterns? (3) Do trajectories inherently lie in a lower-dimensional manifold? Can we recover that manifold? After extensive statistical analysis, we are now in a better position to respond to these questions. (1) We definitely see clustering patterns, and differences between the H2 and H2tri datasets. These are revealed by the pamk method in a fairly reliable manner and can potentially be used to distinguish bonded and non-bonded systems and get insight into the nature of bonding. (2) Projecting to a lower dimensional subspace ({approx}4-5) using PCA or Kernel PCA reveals interesting patterns in the distribution of scalar values, which can be related to the existing descriptors of electronic structure of molecules. Also, these results can be immediately used to develop robust tools for analysis of noisy data obtained during QMC simulations (3) All dimensionality reduction and estimation techniques that we tried seem to

  7. Development of the simulation package 'ELSES' for extra-large-scale electronic structure calculation

    Energy Technology Data Exchange (ETDEWEB)

    Hoshi, T [Department of Applied Mathematics and Physics, Tottori University, Tottori 680-8550 (Japan); Fujiwara, T [Core Research for Evolutional Science and Technology, Japan Science and Technology Agency (CREST-JST) (Japan)

    2009-02-11

    An early-stage version of the simulation package 'ELSES' (extra-large-scale electronic structure calculation) is developed for simulating the electronic structure and dynamics of large systems, particularly nanometer-scale and ten-nanometer-scale systems (see www.elses.jp). Input and output files are written in the extensible markup language (XML) style for general users. Related pre-/post-simulation tools are also available. A practical workflow and an example are described. A test calculation for the GaAs bulk system is shown, to demonstrate that the present code can handle systems with more than one atom species. Several future aspects are also discussed.

  8. Excited-state dynamics of oxazole: A combined electronic structure calculations and dynamic simulations study

    International Nuclear Information System (INIS)

    Cao, Jun; Xie, Zhi-Zhong; Yu, Xiaodong

    2016-01-01

    In the present work, the combined electronic structure calculations and surface hopping simulations have been performed to investigate the excited-state decay of the parent oxazole in the gas phase. Our calculations show that the S_2 state decay of oxazole is an ultrafast process characterized by the ring-opening and ring-closure of the five-membered oxazole ring, in which the triplet contribution is minor. The ring-opening involves the O−C bond cleavage affording the nitrile ylide and airine intermediates, while the ring-closure gives rise to a bicyclic species through a 2−5 bond formation. The azirine and bicyclic intermediates in the S_0 state are very likely involved in the phototranspositions of oxazoles. This is different from the previous mechanism in which these intermediates in the T_1 state have been proposed for these phototranspositions.

  9. Excited-state dynamics of oxazole: A combined electronic structure calculations and dynamic simulations study

    Energy Technology Data Exchange (ETDEWEB)

    Cao, Jun [Guizhou Provincial Key Laboratory of Computational Nano-material Science, Guizhou Education University, Guiyang, Guizhou 550018 (China); Guizhou Synergetic Innovation Center of Scientific Big Data for Advanced Manufacturing Technology, Guizhou Education University, Guiyang 550018 (China); Key Laboratory of Theoretical and Computational Photochemistry, Ministry of Education, College of Chemistry, Beijing Normal University, Beijing 100875 (China); Xie, Zhi-Zhong [Department of Chemistry, School of Chemistry, Chemical Engineering and Life Sciences, Wuhan University of Technology, Wuhan 430070 (China); Yu, Xiaodong, E-mail: yuxdhy@163.com [Department of Architecture and Chemical Engineering, Tangshan Polytechnic College, Tangshan 063020 (China)

    2016-08-02

    In the present work, the combined electronic structure calculations and surface hopping simulations have been performed to investigate the excited-state decay of the parent oxazole in the gas phase. Our calculations show that the S{sub 2} state decay of oxazole is an ultrafast process characterized by the ring-opening and ring-closure of the five-membered oxazole ring, in which the triplet contribution is minor. The ring-opening involves the O−C bond cleavage affording the nitrile ylide and airine intermediates, while the ring-closure gives rise to a bicyclic species through a 2−5 bond formation. The azirine and bicyclic intermediates in the S{sub 0} state are very likely involved in the phototranspositions of oxazoles. This is different from the previous mechanism in which these intermediates in the T{sub 1} state have been proposed for these phototranspositions.

  10. Simulation of Probe Position-Dependent Electron Energy-Loss Fine Structure

    Energy Technology Data Exchange (ETDEWEB)

    Oxley, M. P.; Kapetanakis, M. D.; Prange, Micah P.; Varela, M.; Pennycook, Stephen J.; Pantelides, Sokrates T.

    2014-03-31

    We present a theoretical framework for calculating probe-position-dependent electron energy-loss near-edge structure for the scanning transmission electron microscope by combining density functional theory with dynamical scattering theory. We show how simpler approaches to calculating near-edge structure fail to include the fundamental physics needed to understand the evolution of near-edge structure as a function of probe position and investigate the dependence of near-edge structure on probe size. It is within this framework that density functional theory should be presented, in order to ensure that variations of near-edge structure are truly due to local electronic structure and how much from the diffraction and focusing of the electron beam.

  11. Monte Carlo Simulations of Electron Energy-Loss Spectra with the Addition of Fine Structure from Density Functional Theory Calculations.

    Science.gov (United States)

    Attarian Shandiz, Mohammad; Guinel, Maxime J-F; Ahmadi, Majid; Gauvin, Raynald

    2016-02-01

    A new approach is presented to introduce the fine structure of core-loss excitations into the electron energy-loss spectra of ionization edges by Monte Carlo simulations based on an optical oscillator model. The optical oscillator strength is refined using the calculated electron energy-loss near-edge structure by density functional theory calculations. This approach can predict the effects of multiple scattering and thickness on the fine structure of ionization edges. In addition, effects of the fitting range for background removal and the integration range under the ionization edge on signal-to-noise ratio are investigated.

  12. Propagation of localized structures in relativistic magnetized electron-positron plasmas using particle-in-cell simulations

    Energy Technology Data Exchange (ETDEWEB)

    López, Rodrigo A. [Departamento de Física, Facultad de Ciencias Físicas y Matemáticas, Universidad de Concepción, Concepción 4070386 (Chile); Muñoz, Víctor [Departamento de Física, Facultad de Ciencias, Universidad de Chile, Casilla 653, Santiago (Chile); Viñas, Adolfo F. [Geospace Physics Laboratory, Heliophysics Science Division, NASA Goddard Space Flight Center, Greenbelt, Maryland 20771 (United States); Valdivia, Juan A. [Departamento de Física, Facultad de Ciencias, Universidad de Chile, Casilla 653, Santiago (Chile); Centro para el Desarrollo de la Nanociencia y la Nanotecnología (CEDENNA), Santiago 9170124 (Chile)

    2015-09-15

    We use a particle-in-cell simulation to study the propagation of localized structures in a magnetized electron-positron plasma with relativistic finite temperature. We use as initial condition for the simulation an envelope soliton solution of the nonlinear Schrödinger equation, derived from the relativistic two fluid equations in the strongly magnetized limit. This envelope soliton turns out not to be a stable solution for the simulation and splits in two localized structures propagating in opposite directions. However, these two localized structures exhibit a soliton-like behavior, as they keep their profile after they collide with each other due to the periodic boundary conditions. We also observe the formation of localized structures in the evolution of a spatially uniform circularly polarized Alfvén wave. In both cases, the localized structures propagate with an amplitude independent velocity.

  13. Propagation of localized structures in relativistic magnetized electron-positron plasmas using particle-in-cell simulations

    International Nuclear Information System (INIS)

    López, Rodrigo A.; Muñoz, Víctor; Viñas, Adolfo F.; Valdivia, Juan A.

    2015-01-01

    We use a particle-in-cell simulation to study the propagation of localized structures in a magnetized electron-positron plasma with relativistic finite temperature. We use as initial condition for the simulation an envelope soliton solution of the nonlinear Schrödinger equation, derived from the relativistic two fluid equations in the strongly magnetized limit. This envelope soliton turns out not to be a stable solution for the simulation and splits in two localized structures propagating in opposite directions. However, these two localized structures exhibit a soliton-like behavior, as they keep their profile after they collide with each other due to the periodic boundary conditions. We also observe the formation of localized structures in the evolution of a spatially uniform circularly polarized Alfvén wave. In both cases, the localized structures propagate with an amplitude independent velocity

  14. Electron beam simulation applicators

    International Nuclear Information System (INIS)

    Purdy, J.A.

    1983-01-01

    A system for simulating electron beam treatment portals using low-temperature melting point alloy is described. Special frames having the same physical dimensions as the electron beam applicators used on the Varian Clinac 20 linear accelerator were designed and constructed

  15. Ab-initio simulations of pressure effects on structural and electronic properties of iron based superconductors

    Energy Technology Data Exchange (ETDEWEB)

    Tomic, Milan

    2013-07-01

    The ab-initio molecular dynamics framework has been the cornerstone of computational solid state physics in the last few decades. Although it is already a mature field it is still rapidly developing to accommodate the growth in solid state research as well as to efficiently utilize the increase in computing power. Starting from the first principles, the ab-initio molecular dynamics provides essential information about structural and electronic properties of matter under various external conditions. In this thesis we use the ab-initio molecular dynamics to study the behavior of BaFe{sub 2}As{sub 2} and CaFe{sub 2}As{sub 2} under the application of external pressure. BaFe{sub 2}As{sub 2} and CaFe{sub 2}As{sub 2} belong to the family of iron based superconductors which are a novel and promising superconducting materials. The application of pressure is one of two key methods by which electronic and structural properties of iron based superconductors can be modified, the other one being doping (or chemical pressure). In particular, it has been noted that pressure conditions have an important effect, but their exact role is not fully understood. To better understand the effect of different pressure conditions we have performed a series of ab-initio simulations of pressure application. In order to apply the pressure with arbitrary stress tensor we have developed a method based on the Fast Inertial Relaxation Engine, whereby the unit cell and the atomic positions are evolved according to the metadynamical equations of motion. We have found that the application of hydrostatic and c axis uniaxial pressure induces a phase transition from the magnetically ordered orthorhombic phase to the non-magnetic collapsed tetragonal phase in both BaFe{sub 2}As{sub 2} and CaFe{sub 2}As{sub 2}. In the case of BaFe{sub 2}As{sub 2}, an intermediate tetragonal non-magnetic tetragonal phase is observed in addition. Application of the uniaxial pressure parallel to the c axis reduces the

  16. Ab-initio simulations of pressure effects on structural and electronic properties of iron based superconductors

    International Nuclear Information System (INIS)

    Tomic, Milan

    2013-01-01

    The ab-initio molecular dynamics framework has been the cornerstone of computational solid state physics in the last few decades. Although it is already a mature field it is still rapidly developing to accommodate the growth in solid state research as well as to efficiently utilize the increase in computing power. Starting from the first principles, the ab-initio molecular dynamics provides essential information about structural and electronic properties of matter under various external conditions. In this thesis we use the ab-initio molecular dynamics to study the behavior of BaFe 2 As 2 and CaFe 2 As 2 under the application of external pressure. BaFe 2 As 2 and CaFe 2 As 2 belong to the family of iron based superconductors which are a novel and promising superconducting materials. The application of pressure is one of two key methods by which electronic and structural properties of iron based superconductors can be modified, the other one being doping (or chemical pressure). In particular, it has been noted that pressure conditions have an important effect, but their exact role is not fully understood. To better understand the effect of different pressure conditions we have performed a series of ab-initio simulations of pressure application. In order to apply the pressure with arbitrary stress tensor we have developed a method based on the Fast Inertial Relaxation Engine, whereby the unit cell and the atomic positions are evolved according to the metadynamical equations of motion. We have found that the application of hydrostatic and c axis uniaxial pressure induces a phase transition from the magnetically ordered orthorhombic phase to the non-magnetic collapsed tetragonal phase in both BaFe 2 As 2 and CaFe 2 As 2 . In the case of BaFe 2 As 2 , an intermediate tetragonal non-magnetic tetragonal phase is observed in addition. Application of the uniaxial pressure parallel to the c axis reduces the critical pressure of the phase transition by an order of magnitude

  17. Time-efficient simulations of tight-binding electronic structures with Intel Xeon PhiTM many-core processors

    Science.gov (United States)

    Ryu, Hoon; Jeong, Yosang; Kang, Ji-Hoon; Cho, Kyu Nam

    2016-12-01

    Modelling of multi-million atomic semiconductor structures is important as it not only predicts properties of physically realizable novel materials, but can accelerate advanced device designs. This work elaborates a new Technology-Computer-Aided-Design (TCAD) tool for nanoelectronics modelling, which uses a sp3d5s∗ tight-binding approach to describe multi-million atomic structures, and simulate electronic structures with high performance computing (HPC), including atomic effects such as alloy and dopant disorders. Being named as Quantum simulation tool for Advanced Nanoscale Devices (Q-AND), the tool shows nice scalability on traditional multi-core HPC clusters implying the strong capability of large-scale electronic structure simulations, particularly with remarkable performance enhancement on latest clusters of Intel Xeon PhiTM coprocessors. A review of the recent modelling study conducted to understand an experimental work of highly phosphorus-doped silicon nanowires, is presented to demonstrate the utility of Q-AND. Having been developed via Intel Parallel Computing Center project, Q-AND will be open to public to establish a sound framework of nanoelectronics modelling with advanced HPC clusters of a many-core base. With details of the development methodology and exemplary study of dopant electronics, this work will present a practical guideline for TCAD development to researchers in the field of computational nanoelectronics.

  18. Xyce parallel electronic simulator.

    Energy Technology Data Exchange (ETDEWEB)

    Keiter, Eric R; Mei, Ting; Russo, Thomas V.; Rankin, Eric Lamont; Schiek, Richard Louis; Thornquist, Heidi K.; Fixel, Deborah A.; Coffey, Todd S; Pawlowski, Roger P; Santarelli, Keith R.

    2010-05-01

    This document is a reference guide to the Xyce Parallel Electronic Simulator, and is a companion document to the Xyce Users Guide. The focus of this document is (to the extent possible) exhaustively list device parameters, solver options, parser options, and other usage details of Xyce. This document is not intended to be a tutorial. Users who are new to circuit simulation are better served by the Xyce Users Guide.

  19. Simulating Policy Processes through Electronic Mail.

    Science.gov (United States)

    Flynn, John P.

    1987-01-01

    Focuses on the use of electronic mail for teaching and learning about social welfare policy processes and compares electronic mail as a simulation medium to more structured computer applications. (Author)

  20. Electronic structure and STM images simulation of defects on hBN/ black-phosphorene heterostructures: A theoretical study

    Science.gov (United States)

    Ospina, D. A.; Cisternas, E.; Duque, C. A.; Correa, J. D.

    2018-03-01

    By first principles calculations which include van der Waals interactions, we studied the electronic structure of hexagonal boron-nitride/black-phosphorene heterostructures (hBN/BP). In particular the role of several kind of defects on the electronic properties of black-phosphorene monolayer and hBN/BP heterostructure was analyzed. The defects under consideration were single and double vacancies, as well Stone-Wale type defects, all of them present in the phosphorene layer. In this way, we found that the electronic structure of the hBN/BP is modified according the type of defect that is introduced. As a remarkable feature, our results show occupied states at the Fermi Level introduced by a single vacancy in the energy gap of the hBN/BP heterostructure. Additionally, we performed simulations of scanning tunneling microscopy images. These simulations show that is possible to discriminate the kind of defect even when the black-phosphorene monolayer is part of the heterostructure hBN/BP. Our results may help to discriminate among several kind of defects during experimental characterization of these novel materials.

  1. The Reactivity and Structural Dynamics of Supported Metal Nanoclusters Using Electron Microscopy, in situ X-Ray Spectroscopy, Electronic Structure Theories, and Molecular Dynamics Simulations

    International Nuclear Information System (INIS)

    Yang, Judith C.; Nuzzo, Ralph G.; Johnson, Duane; Frenkel, Anatoly

    2008-01-01

    The distinguishing feature of our collaborative program of study is the focus it brings to emergent phenomena originating from the unique structural/electronic environments found in nanoscale materials. We exploit and develop frontier methods of atomic-scale materials characterization based on electron microscopy (Yang) and synchrotron X-ray absorption spectroscopy (Frenkel) that are in turn coupled innately with advanced first principles theory and methods of computational modeling (Johnson). In the past year we have made significant experimental advances that have led to important new understandings of the structural dynamics of what are unquestionably the most important classes of heterogeneous catalysts-the materials used to both produce and mitigate the consequences of the use of liquid hydrocarbon fuels.

  2. Characterization of the Structural, Mechanical, and Electronic Properties of Fullerene Mixtures: A Molecular Simulations Description

    KAUST Repository

    Tummala, Naga Rajesh

    2017-10-06

    We investigate mixtures of fullerenes and fullerene derivatives, the most commonly used electron accepting materials in organic solar cells, by using a combination of molecular dynamics and density functional theory methods. Our goal is to describe how mixing affects the molecular packing, mechanical properties, and electronic parameters (site energy disorder, electronic couplings) of interest for solar-cell applications. Specifically, we consider mixtures of: (i) C60 and C70; (ii) C60, C70, and C84, and (iii) PC61BM and PC71BM.

  3. Characterization of the Structural, Mechanical, and Electronic Properties of Fullerene Mixtures: A Molecular Simulations Description

    KAUST Repository

    Tummala, Naga Rajesh; Aziz, Saadullah; Coropceanu, Veaceslav; Bredas, Jean-Luc

    2017-01-01

    We investigate mixtures of fullerenes and fullerene derivatives, the most commonly used electron accepting materials in organic solar cells, by using a combination of molecular dynamics and density functional theory methods. Our goal is to describe

  4. Bravyi-Kitaev Superfast simulation of electronic structure on a quantum computer.

    Science.gov (United States)

    Setia, Kanav; Whitfield, James D

    2018-04-28

    Present quantum computers often work with distinguishable qubits as their computational units. In order to simulate indistinguishable fermionic particles, it is first required to map the fermionic state to the state of the qubits. The Bravyi-Kitaev Superfast (BKSF) algorithm can be used to accomplish this mapping. The BKSF mapping has connections to quantum error correction and opens the door to new ways of understanding fermionic simulation in a topological context. Here, we present the first detailed exposition of the BKSF algorithm for molecular simulation. We provide the BKSF transformed qubit operators and report on our implementation of the BKSF fermion-to-qubits transform in OpenFermion. In this initial study of a hydrogen molecule we have compared BKSF, Jordan-Wigner, and Bravyi-Kitaev transforms under the Trotter approximation. The gate count to implement BKSF is lower than Jordan-Wigner but higher than Bravyi-Kitaev. We considered different orderings of the exponentiated terms and found lower Trotter errors than the previously reported for Jordan-Wigner and Bravyi-Kitaev algorithms. These results open the door to the further study of the BKSF algorithm for quantum simulation.

  5. Geant4-DNA track-structure simulations for gold nanoparticles: The importance of electron discrete models in nanometer volumes.

    Science.gov (United States)

    Sakata, Dousatsu; Kyriakou, Ioanna; Okada, Shogo; Tran, Hoang N; Lampe, Nathanael; Guatelli, Susanna; Bordage, Marie-Claude; Ivanchenko, Vladimir; Murakami, Koichi; Sasaki, Takashi; Emfietzoglou, Dimitris; Incerti, Sebastien

    2018-05-01

    Gold nanoparticles (GNPs) are known to enhance the absorbed dose in their vicinity following photon-based irradiation. To investigate the therapeutic effectiveness of GNPs, previous Monte Carlo simulation studies have explored GNP dose enhancement using mostly condensed-history models. However, in general, such models are suitable for macroscopic volumes and for electron energies above a few hundred electron volts. We have recently developed, for the Geant4-DNA extension of the Geant4 Monte Carlo simulation toolkit, discrete physics models for electron transport in gold which include the description of the full atomic de-excitation cascade. These models allow event-by-event simulation of electron tracks in gold down to 10 eV. The present work describes how such specialized physics models impact simulation-based studies on GNP-radioenhancement in a context of x-ray radiotherapy. The new discrete physics models are compared to the Geant4 Penelope and Livermore condensed-history models, which are being widely used for simulation-based NP radioenhancement studies. An ad hoc Geant4 simulation application has been developed to calculate the absorbed dose in liquid water around a GNP and its radioenhancement, caused by secondary particles emitted from the GNP itself, when irradiated with a monoenergetic electron beam. The effect of the new physics models is also quantified in the calculation of secondary particle spectra, when originating in the GNP and when exiting from it. The new physics models show similar backscattering coefficients with the existing Geant4 Livermore and Penelope models in large volumes for 100 keV incident electrons. However, in submicron sized volumes, only the discrete models describe the high backscattering that should still be present around GNPs at these length scales. Sizeable differences (mostly above a factor of 2) are also found in the radial distribution of absorbed dose and secondary particles between the new and the existing Geant4

  6. Phase Transformation and Lithiation Effect on Electronic Structure of LixFePO4 : An In-Depth Study by Soft X-ray and Simulations

    NARCIS (Netherlands)

    Liu, Xiaosong; Liu, Jun; Qiao, Ruimin; Yu, Yan; Li, Hong; Suo, Liumin; Hu, Yong-sheng; Chuang, Yi-De; Shu, Guojiun; Chou, Fangcheng; Weng, Tsu-Chien; Nordlund, Dennis; Sokaras, Dimosthenis; Wang, Yung Jui; Lin, Hsin; Barbiellini, Bernardo; Bansil, Arun; Song, Xiangyun; Liu, Zhi; Yan, Shishen; Liu, Gao; Qjao, Shan; Richardson, Thomas J.; Prendergast, David; Hussain, Zahid; de Groot, Frank M. F.|info:eu-repo/dai/nl/08747610X; Yang, Wanli

    2012-01-01

    Through soft X-ray absorption spectroscopy, hard X-ray Raman scattering, and theoretical simulations, we provide the most in-depth and systematic study of the phase transformation and (de)lithiation effect on electronic structure in LixFePO4 nanoparticles and single crystals. Soft X-ray reveals

  7. Structures and Electronic Properties of Cu{sub 3}O{sub n} (n =1-6) Clusters using ab initio Monte Carlo Simulations

    Energy Technology Data Exchange (ETDEWEB)

    Bae, Gyun-Tack [Chungbuk National University, Cheongju (Korea, Republic of)

    2016-05-15

    We studied the structures and electronic properties of copper oxide clusters, Cu{sub 3}O{sub n} (n =1-6), using ab initio Monte Carlo simulations and density functional theory calculations. All lowest energy structures of neutral and charged Cu{sub 3}O{sub n} clusters with n =1-6 are optimized with the B3LYP functional and LANL2DZ basis set. We found that the lowest energy structures of neutral and charged Cu{sub 3}O{sub n} (n =1-6) clusters are planar or near-planar. Selected electronic properties including atomization energies, ionization energies, electron affinities, second difference in energies, HOMO - LUMO gaps, and Bader charges are calculated and examined for each n. We concluded that the Cu{sub 3}O{sub 3} cluster is the first ring structure and the most stable structure.

  8. Simulation of the Atomic and Electronic Structure of Oxygen Vacancies and Polyvacancies in ZrO2

    Science.gov (United States)

    Perevalov, T. V.

    2018-03-01

    Cubic, tetragonal, and monoclinic phases of zirconium oxide with oxygen vacancies and polyvacancies are studied by quantum chemical modeling of the atomic and electronic structure. It is demonstrated that an oxygen vacancy in ZrO2 may act as both an electron trap and a hole one. An electron added to the ZrO2 structure with an oxygen vacancy is distributed between two neighboring Zr atoms and is a bonding orbital by nature. It is advantageous for each subsequent O vacancy to form close to the already existing ones; notably, one Zr atom has no more than two removed O atoms related to it. Defect levels from oxygen polyvacancies are distributed in the bandgap with preferential localization in the vicinity of the oxygen monovacancy level.

  9. Exploring the Physics Limitations of Compact High Gradient Accelerating Structures Simulations of the Electron Current Spectrometer Setup in Geant4

    CERN Document Server

    Van Vliet, Philine Julia

    2017-01-01

    The high field gradient of 100 MV/m that will be applied to the accelerator cavities of the Compact Linear Collider (CLIC), gives rise to the problem of RF breakdowns. The field collapses and a plasma of electrons and ions is being formed in the cavity, preventing the RF field from penetrating the cavity. Electrons in the plasma are being accelerated and ejected out, resulting in a breakdown current up to a few Amp`eres, measured outside the cavities. These breakdowns lead to luminosity loss, so reducing their amount is of great importance. For this, a better understanding of the physics behind RF breakdowns is needed. To study these breakdowns, the XBox 2 test facility has a spectrometer setup installed after the RF cavity that is being conditioned. For this report, a simulation of this spectrometer setup has been made using Geant4. Once a detailed simulation of the RF field and cavity has been made, it can be connected to this simulation of the spectrometer setup and used to recreate the data that has b...

  10. Electronic structure of silicene

    International Nuclear Information System (INIS)

    Voon, L. C. Lew Yan

    2015-01-01

    In this topical review, we discuss the electronic structure of free-standing silicene by comparing results obtained using different theoretical methods. Silicene is a single atomic layer of silicon similar to graphene. The interest in silicene is the same as for graphene, in being two-dimensional and possessing a Dirac cone. One advantage of silicene is due to its compatibility with current silicon electronics. Both empirical and first-principles techniques have been used to study the electronic properties of silicene. We will provide a brief overview of the parameter space for first-principles calculations. However, since the theory is standard, no extensive discussion will be included. Instead, we will emphasize what empirical methods can provide to such investigations and the current state of these theories. Finally, we will review the properties computed using both types of theories for free-standing silicene, with emphasis on areas where we have contributed. Comparisons to graphene is provided throughout. (topical review)

  11. Developments in electron gun simulation

    Science.gov (United States)

    Herrmannsfeldt, W. B.

    1997-01-01

    This paper will discuss the developments in the electron gun simulation programs that are based on EGUN and its derivatives and supporting programs. Much of the code development has been inspired by technology changes in computer hardware; the implications on EGN2 of this evolution will be discussed. Some examples and a review of the capabilities of the EGUN family will be described.

  12. Developments in electron gun simulation

    International Nuclear Information System (INIS)

    Herrmannsfeldt, W.B.

    1994-05-01

    This paper will discuss the developments in the electron gun simulation programs that are based on EGUN and its derivatives and supporting programs. Much of the code development has been inspired by technology changes in computer hardware; the implications on EGN2 of this evolution will be discussed. Some examples and a review of the capabilities of the EGUN family will be described

  13. Electronic band structure

    International Nuclear Information System (INIS)

    Grosso, G.

    1986-01-01

    The aim of this chapter is to present, in detail, some theoretical methods used to calculate electronic band structures in crystals. The basic strategies employed to attack the problem of electronic-structure calculations are presented. Successive sections present the basic formulations of the tight-binding, orthogonalized-plane-wave, Green'sfunction, and pseudopotential methods with a discussion of their application to perfect solids. Exemplifications in the case of a few selected problems provide further insight by the author into the physical aspects of the different methods and are a guide to the use of their mathematical techniques. A discussion is offered of completely a priori Hartree-Fock calculations and attempts to extend them. Special aspects of the different methods are also discussed in light of recently published related work

  14. Structural mechanics simulations

    International Nuclear Information System (INIS)

    Biffle, J.H.

    1992-01-01

    Sandia National Laboratory has a very broad structural capability. Work has been performed in support of reentry vehicles, nuclear reactor safety, weapons systems and components, nuclear waste transport, strategic petroleum reserve, nuclear waste storage, wind and solar energy, drilling technology, and submarine programs. The analysis environment contains both commercial and internally developed software. Included are mesh generation capabilities, structural simulation codes, and visual codes for examining simulation results. To effectively simulate a wide variety of physical phenomena, a large number of constitutive models have been developed

  15. Hybrid simulation of electron cyclotron resonance heating

    Energy Technology Data Exchange (ETDEWEB)

    Ropponen, T. [Department of Physics, University of Jyvaeskylae, P.O. Box 35, FI-40014 (Finland)], E-mail: tommi.ropponen@phys.jyu.fi; Tarvainen, O. [Los Alamos National Laboratory, Los Alamos, NM 87545 (United States); Suominen, P. [CERN Geneve 23, CH-1211 (Switzerland); Koponen, T.K. [Department of Physics, University of Jyvaeskylae, Nanoscience Center, P.O. Box 35, FI-40014 (Finland); Kalvas, T.; Koivisto, H. [Department of Physics, University of Jyvaeskylae, P.O. Box 35, FI-40014 (Finland)

    2008-03-11

    Electron Cyclotron Resonance (ECR) heating is a fundamentally important aspect in understanding the physics of Electron Cyclotron Resonance Ion Sources (ECRIS). Absorption of the radio frequency (RF) microwave power by electron heating in the resonance zone depends on many parameters including frequency and electric field strength of the microwave, magnetic field structure and electron and ion density profiles. ECR absorption has been studied in the past by e.g. modelling electric field behaviour in the resonance zone and its near proximity. This paper introduces a new ECR heating code that implements damping of the microwave power in the vicinity of the resonance zone, utilizes electron density profiles and uses right hand circularly polarized (RHCP) electromagnetic waves to simulate electron heating in ECRIS plasma.

  16. Electronic structure simulation of chromium aluminum oxynitride by discrete variational-X{alpha} method and X-ray photoelectron spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Choi, Youngmin; Chang, Hyunju; Lee, Jae Do [Korea Research Inst. of Chemical Technology, Taejon (Korea); Kim, Eunah; No, Kwangsoo [Korea Advanced Inst. of Science and Technology, Taejon (Korea)

    2002-09-01

    We use a first-principles discrete variational (DV)-X{alpha} method to investigate the electronic structure of chromium aluminum oxynitride. When nitrogen is substituted for oxygen in the Cr-Al-O system, the N2p level appears in the energy range between O2p and Cr3d levels. Consequently, the valence band of chromium aluminum oxynitride becomes broader and the band gap becomes smaller than that of chromium aluminum oxide, which is consistent with the photoelectron spectra for the valence band using X-ray photoelectron spectroscopy (XPS) and ultraviolet photoelectron spectroscopy (UPS). We expect that this valence band structure of chromium aluminum oxynitride will modify the transmittance slope which is a requirement for photomask application. (author)

  17. Electronic structure simulation of chromium aluminum oxynitride by discrete variational-Xα method and X-ray photoelectron spectroscopy

    International Nuclear Information System (INIS)

    Choi, Youngmin; Chang, Hyunju; Lee, Jae Do; Kim, Eunah; No, Kwangsoo

    2002-01-01

    We use a first-principles discrete variational (DV)-Xα method to investigate the electronic structure of chromium aluminum oxynitride. When nitrogen is substituted for oxygen in the Cr-Al-O system, the N2p level appears in the energy range between O2p and Cr3d levels. Consequently, the valence band of chromium aluminum oxynitride becomes broader and the band gap becomes smaller than that of chromium aluminum oxide, which is consistent with the photoelectron spectra for the valence band using X-ray photoelectron spectroscopy (XPS) and ultraviolet photoelectron spectroscopy (UPS). We expect that this valence band structure of chromium aluminum oxynitride will modify the transmittance slope which is a requirement for photomask application. (author)

  18. Theoretical simulations of the structural stabilities, elastic, thermodynamic and electronic properties of Pt3Sc and Pt3Y compounds

    Science.gov (United States)

    Boulechfar, R.; Khenioui, Y.; Drablia, S.; Meradji, H.; Abu-Jafar, M.; Omran, S. Bin; Khenata, R.; Ghemid, S.

    2018-05-01

    Ab-initio calculations based on density functional theory have been performed to study the structural, electronic, thermodynamic and mechanical properties of intermetallic compounds Pt3Sc and Pt3Y using the full-potential linearized augmented plane wave(FP-LAPW) method. The total energy calculations performed for L12, D022 and D024 structures confirm the experimental phase stability. Using the generalized gradient approximation (GGA), the values of enthalpies formation are -1.23 eV/atom and -1.18 eV/atom for Pt3Sc and Pt3Y, respectively. The densities of states (DOS) spectra show the existence of a pseudo-gap at the Fermi level for both compounds which indicate the strong spd hybridization and directing covalent bonding. Furthermore, the density of states at the Fermi level N(EF), the electronic specific heat coefficient (γele) and the number of bonding electrons per atom are predicted in addition to the elastic constants (C11, C12 and C44). The shear modulus (GH), Young's modulus (E), Poisson's ratio (ν), anisotropy factor (A), ratio of B/GH and Cauchy pressure (C12-C44) are also estimated. These parameters show that the Pt3Sc and Pt3Y are ductile compounds. The thermodynamic properties were calculated using the quasi-harmonic Debye model to account for their lattice vibrations. In addition, the influence of the temperature and pressure was analyzed on the heat capacities (Cp and Cv), thermal expansion coefficient (α), Debye temperature (θD) and Grüneisen parameter (γ).

  19. The electronic structures of solids

    CERN Document Server

    Coles, B R

    2013-01-01

    The Electronic Structures of Solids aims to provide students of solid state physics with the essential concepts they will need in considering properties of solids that depend on their electronic structures and idea of the electronic character of particular materials and groups of materials. The book first discusses the electronic structure of atoms, including hydrogen atom and many-electron atom. The text also underscores bonding between atoms and electrons in metals. Discussions focus on bonding energies and structures in the solid elements, eigenstates of free-electron gas, and electrical co

  20. Simulation of phase structures

    International Nuclear Information System (INIS)

    Lawson, J.

    1995-01-01

    This memo outlines a procedure developed by the author to extract information from phase measurements and produce a simulated phase structure for use in modeling optical systems, including characteristic optics for the Beamlet and NIF laser systems. The report includes an IDL program listing

  1. Simulations of free electron laser

    International Nuclear Information System (INIS)

    Kwan, T.; Godfrey, B.B.

    1979-01-01

    The generation of coherent electromagnetic radiation by the interaction of a relativistic electron beam with a static helical magnetic field is investigated using one- and two-dimensional relativistic electromagnetic plasma simulation codes. In the one-dimensional simulations, we observed the coupling between the negative energy beam mode and the positive energy electromagnetic wave. Substantial growth rate (omega 1 approx. 0.1 omega/sub pe/) of the unstable electromagnetic wave has been observed and efficiency of radiation production is found to be between 25 to 30% depending on various parameters. In the two-dimensional simulations, we observed a decrease in the growth rate, but increased efficiency due to the decrease in the phase velocity of the unstable electrostatic wave. In addition, we also observed waves propagating at an angle with respect to the electron beam. Consequently, the beam is bunched in the radial as well as the axial directions. These waves are believed to be generated by another instability which saturates at relatively low level

  2. Analysis and simulation of BGK electron holes

    Directory of Open Access Journals (Sweden)

    L. Muschietti

    1999-01-01

    Full Text Available Recent observations from satellites crossing regions of magnetic-field-aligned electron streams reveal solitary potential structures that move at speeds much greater than the ion acoustic/thermal velocity. The structures appear as positive potential pulses rapidly drifting along the magnetic field, and are electrostatic in their rest frame. We interpret them as BGK electron holes supported by a drifting population of trapped electrons. Using Laplace transforms, we analyse the behavior of one phase-space electron hole. The resulting potential shapes and electron distribution functions are self-consistent and compatible with the field and particle data associated with the observed pulses. In particular, the spatial width increases with increasing amplitude. The stability of the analytic solution is tested by means of a two-dimensional particle-in-cell simulation code with open boundaries. We consider a strongly magnetized parameter regime in which the bounce frequency of the trapped electrons is much less than their gyrofrequency. Our investigation includes the influence of the ions, which in the frame of the hole appear as an incident beam, and impinge on the BGK potential with considerable energy. The nonlinear structure is remarkably resilient

  3. Xyce parallel electronic simulator design.

    Energy Technology Data Exchange (ETDEWEB)

    Thornquist, Heidi K.; Rankin, Eric Lamont; Mei, Ting; Schiek, Richard Louis; Keiter, Eric Richard; Russo, Thomas V.

    2010-09-01

    This document is the Xyce Circuit Simulator developer guide. Xyce has been designed from the 'ground up' to be a SPICE-compatible, distributed memory parallel circuit simulator. While it is in many respects a research code, Xyce is intended to be a production simulator. As such, having software quality engineering (SQE) procedures in place to insure a high level of code quality and robustness are essential. Version control, issue tracking customer support, C++ style guildlines and the Xyce release process are all described. The Xyce Parallel Electronic Simulator has been under development at Sandia since 1999. Historically, Xyce has mostly been funded by ASC, the original focus of Xyce development has primarily been related to circuits for nuclear weapons. However, this has not been the only focus and it is expected that the project will diversify. Like many ASC projects, Xyce is a group development effort, which involves a number of researchers, engineers, scientists, mathmaticians and computer scientists. In addition to diversity of background, it is to be expected on long term projects for there to be a certain amount of staff turnover, as people move on to different projects. As a result, it is very important that the project maintain high software quality standards. The point of this document is to formally document a number of the software quality practices followed by the Xyce team in one place. Also, it is hoped that this document will be a good source of information for new developers.

  4. Electronic structure of lanthanide scandates

    Science.gov (United States)

    Mizzi, Christopher A.; Koirala, Pratik; Marks, Laurence D.

    2018-02-01

    X-ray photoelectron spectroscopy, ultraviolet photoelectron spectroscopy, and density functional theory calculations were used to study the electronic structure of three lanthanide scandates: GdSc O3,TbSc O3 , and DySc O3 . X-ray photoelectron spectra simulated from first-principles calculations using a combination of on-site hybrid and GGA +U methods were found to be in good agreement with experimental x-ray photoelectron spectra. The hybrid method was used to model the ground state electronic structure and the GGA +U method accounted for the shift of valence state energies due to photoelectron emission via a Slater-Janak transition state approach. From these results, the lanthanide scandate valence bands were determined to be composed of Ln 4 f ,O 2 p , and Sc 3 d states, in agreement with previous work. However, contrary to previous work the minority Ln 4 f states were found to be located closer to, and in some cases at, the valence band maximum. This suggests that minority Ln 4 f electrons may play a larger role in lanthanide scandate properties than previously thought.

  5. Simulation of tokamak runaway-electron events

    International Nuclear Information System (INIS)

    Bolt, H.; Miyahara, A.; Miyake, M.; Yamamoto, T.

    1987-08-01

    High energy runaway-electron events which can occur in tokamaks when the plasma hits the first wall are a critical issue for the materials selection of future devices. Runaway-electron events are simulated with an electron linear accelerator to better understand the observed runaway-electron damage to tokamak first wall materials and to consider the runaway-electron issue in further materials development and selection. The electron linear accelerator produces beam energies of 20 to 30 MeV at an integrated power input of up to 1.3 kW. Graphite, SiC + 2 % AlN, stainless steel, molybdenum and tungsten have been tested as bulk materials. To test the reliability of actively cooled systems under runaway-electron impact layer systems of graphite fixed to metal substrates have been tested. The irradiation resulted in damage to the metal compounds but left graphite and SiC + 2 % AlN without damage. Metal substrates of graphite - metal systems for actively cooled structures suffer severe damage unless thick graphite shielding is provided. (author)

  6. X-Pol Potential: An Electronic Structure-Based Force Field for Molecular Dynamics Simulation of a Solvated Protein in Water.

    Science.gov (United States)

    Xie, Wangshen; Orozco, Modesto; Truhlar, Donald G; Gao, Jiali

    2009-02-17

    A recently proposed electronic structure-based force field called the explicit polarization (X-Pol) potential is used to study many-body electronic polarization effects in a protein, in particular by carrying out a molecular dynamics (MD) simulation of bovine pancreatic trypsin inhibitor (BPTI) in water with periodic boundary conditions. The primary unit cell is cubic with dimensions ~54 × 54 × 54 Å(3), and the total number of atoms in this cell is 14281. An approximate electronic wave function, consisting of 29026 basis functions for the entire system, is variationally optimized to give the minimum Born-Oppenheimer energy at every MD step; this allows the efficient evaluation of the required analytic forces for the dynamics. Intramolecular and intermolecular polarization and intramolecular charge transfer effects are examined and are found to be significant; for example, 17 out of 58 backbone carbonyls differ from neutrality on average by more than 0.1 electron, and the average charge on the six alanines varies from -0.05 to +0.09. The instantaneous excess charges vary even more widely; the backbone carbonyls have standard deviations in their fluctuating net charges from 0.03 to 0.05, and more than half of the residues have excess charges whose standard deviation exceeds 0.05. We conclude that the new-generation X-Pol force field permits the inclusion of time-dependent quantum mechanical polarization and charge transfer effects in much larger systems than was previously possible.

  7. Effects of spin orbital coupling on atomic and electronic structures in Al2Cu and Al2Au crystal and liquid phases via ab initio molecular dynamics simulations

    International Nuclear Information System (INIS)

    Wang, Y.; Lu, Y.H.; Wang, X.D.; Cao, Q.P.; Zhang, D.X.; Jiang, J.Z.

    2014-01-01

    Highlights: • The SOC effect affects the cohesion energy of crystal phase. • The effect of SOC was reduced due to random local atomic structures in liquids. • The local geometrical structures also affect the melting points. • Both SOC effect and local atomic structures are important for melting point difference. - Abstract: The origin of different melting points between Al 2 Cu and Al 2 Au has been studied using ab initio molecular dynamics simulations. Cohesive energy, electronic structures and structure information of both crystal and liquid phases have been analyzed. It is found that spin orbital coupling (SOC) plays an important role on the cohesive energy of crystal phase, consistent with the different melting points of these two alloys. Whereas, it seems that SOC has no effect on the formation energy and structure of liquid phase. Possible mechanism of reduced SOC effect at liquid phase is proposed. Our results are helpful to understand the glass formation ability difference between Al 2 Cu and Al 2 Au

  8. Simulation of planar channeling-radiation spectra of relativistic electrons and positrons channeled in a diamond-structure or tungsten single crystal (classical approach)

    International Nuclear Information System (INIS)

    Azadegan, B.; Wagner, W.

    2015-01-01

    We present a Mathematica package for simulation of spectral-angular distributions and energy spectra of planar channeling radiation of relativistic electrons and positrons channeled along major crystallographic planes of a diamond-structure or tungsten single crystal. The program is based on the classical theory of channeling radiation which has been successfully applied to study planar channeling of light charged particles at energies higher than 100 MeV. Continuous potentials for different planes of diamond, Si, Ge and W single crystals are calculated using the Doyle–Turner approximation to the atomic scattering factor and taking thermal vibrations of the crystal atoms into account. Numerical methods are applied to solve the classical one-dimensional equation of motion. The code is designed to calculate the trajectories, velocities and accelerations of electrons (positrons) channeled by the planar continuous potential. In the framework of classical electrodynamics, these data allow realistic simulations of spectral-angular distributions and energy spectra of planar channeling radiation. Since the generated output is quantitative, the results of calculation may be useful, e.g., for setup configuration and crystal alignment in channeling experiments, for the study of the dependence of channeling radiation on the input parameters of particle beams with respect to the crystal orientation, but also for the simulation of positron production by means of pair creation what is mandatory for the design of efficient positron sources necessary in high-energy and collider physics. Although the classical theory of channeling is well established for long time, there is no adequate library program for simulation of channeling radiation up to now, which is commonly available, sufficiently simple and effective to employ and, therefore, of benefit as for special investigations as for a quick overview of basic features of this type of radiation

  9. Intermolecular Interactions and Cooperative Effects from Electronic Structure Calculations: An Effective Means for Developing Interaction Potentials for Condensed Phase Simulations

    Energy Technology Data Exchange (ETDEWEB)

    Xantheas, Sotiris S.

    2004-05-01

    The modeling of the macroscopic properties of homogeneous and inhomogeneous systems via atomistic simulations such as molecular dynamics (MD) or Monte Carlo (MC) techniques is based on the accurate description of the relevant solvent-solute and solvent-solvent intermolecular interactions. The total energy (U) of an n-body molecular system can be formally written as [1,2,3

  10. Classification of projection images of proteins with structural polymorphism by manifold: A simulation study for x-ray free-electron laser diffraction imaging

    Science.gov (United States)

    Yoshidome, Takashi; Oroguchi, Tomotaka; Nakasako, Masayoshi; Ikeguchi, Mitsunori

    2015-09-01

    Coherent x-ray diffraction imaging (CXDI) enables us to visualize noncrystalline sample particles with micrometer to submicrometer dimensions. Using x-ray free-electron laser (XFEL) sources, two-dimensional diffraction patterns are collected from fresh samples supplied to the irradiation area in the "diffraction-before-destruction" scheme. A recent significant increase in the intensity of the XFEL pulse is promising and will allow us to visualize the three-dimensional structures of proteins using XFEL-CXDI in the future. For the protocol proposed for molecular structure determination using future XFEL-CXDI [T. Oroguchi and M. Nakasako, Phys. Rev. E 87, 022712 (2013), 10.1103/PhysRevE.87.022712], we require an algorithm that can classify the data in accordance with the structural polymorphism of proteins arising from their conformational dynamics. However, most of the algorithms proposed primarily require the numbers of conformational classes, and then the results are biased by the numbers. To improve this point, here we examine whether a method based on the manifold concept can classify simulated XFEL-CXDI data with respect to the structural polymorphism of a protein that predominantly adopts two states. After random sampling of the conformations of the two states and in-between states from the trajectories of molecular dynamics simulations, a diffraction pattern is calculated from each conformation. Classification was performed by using our custom-made program suite named enma, in which the diffusion map (DM) method developed based on the manifold concept was implemented. We successfully classify most of the projection electron density maps phase retrieved from diffraction patterns into each of the two states and in-between conformations without the knowledge of the number of conformational classes. We also examined the classification of the projection electron density maps of each of the three states with respect to the Euler angle. The present results suggest

  11. Predicting the equilibrium solubility of solid polycyclic aromatic hydrocarbons and dibenzothiophene using a combination of MOSCED plus molecular simulation or electronic structure calculations

    Science.gov (United States)

    Phifer, Jeremy R.; Cox, Courtney E.; da Silva, Larissa Ferreira; Nogueira, Gabriel Gonçalves; Barbosa, Ana Karolyne Pereira; Ley, Ryan T.; Bozada, Samantha M.; O'Loughlin, Elizabeth J.; Paluch, Andrew S.

    2017-06-01

    Methods to predict the equilibrium solubility of non-electrolyte solids are important for the design of novel separation processes. Here we demonstrate how conventional molecular simulation free energy calculations or electronic structure calculations in a continuum solvent, here SMD or SM8, can be used to predict parameters for the MOdified Separation of Cohesive Energy Density (MOSCED) method. The method is applied to the solutes naphthalene, anthracene, phenanthrene, pyrene and dibenzothiophene, compounds of interested to the petroleum industry and for environmental remediation. Adopting the melting point temperature and enthalpy of fusion of these compounds from experiment, we are able to predict equilibrium solubilities. Comparing to a total of 422 non-aqueous and 193 aqueous experimental solubilities, we find the proposed method is able to well correlate the data. The use of MOSCED is additionally advantageous as it is a solubility parameter-based method useful for intuitive solvent selection and formulation.

  12. Digital simulation of power electronic systems

    International Nuclear Information System (INIS)

    Mehring, P.; Jentsch, W.; John, G.; Kraemer, D.

    1981-01-01

    The following paper contains the final report on the NETSIM-Project. The purpose of this project is to develop a special digital simulation system, which could serve as a base for routine application of simulation in planning and development of power electronic systems. The project is realized in two steps. First a basic network analysis system is established. With this system the basic models and methods in treating power electronic networks could be probed. The resulting system is then integrated into a general digital simulation system for continous systems (CSSL-System). This integrated simulation system allows for convenient modeling and simulation of power electronic systems. (orig.) [de

  13. Electronic structure of superlattices

    International Nuclear Information System (INIS)

    Altarelli, M.

    1987-01-01

    Calculations of electronic states in semiconductor superlattices are briefly reviewed, with emphasis on the envelope-function method and on comparison with experiments. The energy levels in presence of external magnetic fields are discussed and compared to magneto-optical experiments. (author) [pt

  14. Electronic structure of alloys

    International Nuclear Information System (INIS)

    Ehrenreich, H.; Schwartz, L.M.

    1976-01-01

    The description of electronic properties of binary substitutional alloys within the single particle approximation is reviewed. Emphasis is placed on a didactic exposition of the equilibrium properties of the transport and magnetic properties of such alloys. Topics covered include: multiple scattering theory; the single band alloy; formal extensions of the theory; the alloy potential; realistic model state densities; the s-d model; and the muffin tin model. 43 figures, 3 tables, 151 references

  15. Electronics for Piezoelectric Smart Structures

    Science.gov (United States)

    Warkentin, D. J.; Tani, J.

    1997-01-01

    This paper briefly presents work addressing some of the basic considerations for the electronic components used in smart structures incorporating piezoelectric elements. After general remarks on the application of piezoelectric elements to the problem of structural vibration control, three main topics are described. Work to date on the development of techniques for embedding electronic components within structural parts is presented, followed by a description of the power flow and dissipation requirements of those components. Finally current work on the development of electronic circuits for use in an 'active wall' for acoustic noise is introduced.

  16. Structural, electronic and magnetic properties of LaCr2Si2C: Ab initio calculation, mean field approximation and Monte-Carlo simulation

    Science.gov (United States)

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

    2018-06-01

    The magnetic behavior of LaCr2Si2C compound is investigated in this work, using first principle methods, Monte Carlo simulation (MCS) and mean field approximation (MFA). The structural, electronic and magnetic properties are described using ab initio method in the framework of the Generalized Gradient Approximation (GGA), and the Full Potential-Linearized Augmented Plane Wave (FP-LAPW) method implemented in the WIEN2K packages. We have also computed the coupling terms between magnetic atoms which are used in Hamiltonian model. A theoretical study realized by mean field approximation and Monte Carlo Simulation within the Ising model is used to more understand the magnetic properties of this compound. Thereby, our results showed a ferromagnetic ordering of the Cr magnetic moments below the Curie temperature of 30 K (Tc magnetization, the energy, the specific heat and the susceptibility. This material shows the small sign of supra-conductivity; and future researches could be focused to enhance the transport and magnetic properties of this system.

  17. Track-structure simulations for charged particles.

    Science.gov (United States)

    Dingfelder, Michael

    2012-11-01

    Monte Carlo track-structure simulations provide a detailed and accurate picture of radiation transport of charged particles through condensed matter of biological interest. Liquid water serves as a surrogate for soft tissue and is used in most Monte Carlo track-structure codes. Basic theories of radiation transport and track-structure simulations are discussed and differences compared to condensed history codes highlighted. Interaction cross sections for electrons, protons, alpha particles, and light and heavy ions are required input data for track-structure simulations. Different calculation methods, including the plane-wave Born approximation, the dielectric theory, and semi-empirical approaches are presented using liquid water as a target. Low-energy electron transport and light ion transport are discussed as areas of special interest.

  18. Electronic structure of silicon superlattices

    International Nuclear Information System (INIS)

    Krishnamurthy, S.; Moriarty, J.A.

    1984-01-01

    Utilizing a new complex-band-structure technique, the electronic structure of model Si-Si/sub 1-x/Ge/sub x/ and MOS superlattices has been obtained over a wide range of layer thickness d (11 less than or equal to d less than or equal to 110 A). For d greater than or equal to 44 A, it is found that these systems exhibit a direct fundamental band gap. Further calculations of band-edge effective masses and impurity scattering rates suggest the possibility of a band-structure-driven enhancement in electron mobility over bulk silicon

  19. Simulations of the ILC Electron Gun and Electron Bunching System

    International Nuclear Information System (INIS)

    Haakonsen, C.B.; McGill U.

    2006-01-01

    The International Linear Collider (ILC) is a proposed electron-positron collider, expected to provide insight into important questions in particle physics. A part of the global R and D effort for the ILC is the design of its electron gun and electron bunching system. The present design of the bunching system has two sub-harmonic bunchers, one operating at 108 MHz and one at 433MHz, and two 5-cell 1.3 GHz (L-band) bunchers. This bunching system has previously been simulated using the Phase and Radial Motion in Electron Linear Accelerators (PARMELA) software, and those simulations indicated that the design provides sufficient bunching and acceleration. Due to the complicated dynamics governing the electrons in the bunching system we decided to verify and expand the PARMELA results using the more recent and independent simulation software General Particle Tracer (GPT). GPT tracks the motion and interactions of a set of macro particles, each of which represent a number of electrons, and provides a variety of analysis capabilities. To provide initial conditions for the macro particles, a method was developed for deriving the initial conditions from detailed simulations of particle trajectories in the electron gun. These simulations were performed using the Egun software. For realistic simulation of the L-band bunching cavities, their electric and magnetic fields were calculated using the Superfish software and imported into GPT. The GPT simulations arrived at similar results to the PARMELA simulations for sub-harmonic bunching. However, using GPT it was impossible to achieve an efficient bunching performance of the first L-band bunching cavity. To correct this, the first L-band buncher cell was decoupled from the remaining 4 cells and driven as an independent cavity. Using this modification we attained results similar to the PARMELA simulations. Although the modified bunching system design performed as required, the modifications are technically challenging to implement

  20. Electronic Concepts Simulation Research Facility

    Data.gov (United States)

    Federal Laboratory Consortium — The laboratory utilizes state-of-the-art digital models and simulations of both friendly and enemy airborne and ground-based weapon and command and control systems....

  1. Photoinduced reactions of both 2-formyl-2H-azirine and isoxazole: A theoretical study based on electronic structure calculations and nonadiabatic dynamics simulations

    International Nuclear Information System (INIS)

    Cao, Jun

    2015-01-01

    In the present work, the combined electronic structure calculations and dynamics simulations have been performed to explore photocleavages of 2-formyl-2H-azirine and isoxazole in the gas phase and the subsequent rearrangement reactions. The carbonyl n → π * transition induces a cleavage of the C—N single bond of 2-formyl-2H-azirine to yield β-formylvinylnitrene in open-shell singlet state. However, the n → π * excitation of the imine chromophore results in a cleavage of the C—C single bond, producing a nitrile ylide intermediate through an internal conversion to the ground state. β-formylvinylnitrene and nitrile ylide with the carbonyl group are easily transformed into 2-formyl-2H-azirine and oxazole, respectively. The N—O bond cleavages on both S 1 ( 1 ππ * ) and S 2 ( 1 n N π * ) of isoxazole are ultrafast processes, and they give products of 2-formyl-2H-azirine, 3-formylketenimine, HCN + CHCHO, and HCO + CHCHN. Both 2H-azirines and ketenimines were suggested to be formed from the triplet vinylnitrenes by intersystem crossing in the previous studies. However, our calculations show that the singlet β-formylvinylnitrene is responsible for the formation of 2-formyl-2H-azirine and 3-formylketenimine, and the singlet vinylnitrenes can play a key role in the photoinduced reactions of both 2H-azirines and isoxazoles

  2. Photoinduced reactions of both 2-formyl-2H-azirine and isoxazole: A theoretical study based on electronic structure calculations and nonadiabatic dynamics simulations

    Energy Technology Data Exchange (ETDEWEB)

    Cao, Jun, E-mail: caojunbnu@mail.bnu.edu.cn [Guizhou Provincial Key Laboratory of Computational Nano-Material Sciences, Guizhou Normal College, Guiyang, Guizhou 550018, China and Key Laboratory of Theoretical and Computational Photochemistry, Ministry of Education, College of Chemistry, Beijing Normal University, Beijing 100875 (China)

    2015-06-28

    In the present work, the combined electronic structure calculations and dynamics simulations have been performed to explore photocleavages of 2-formyl-2H-azirine and isoxazole in the gas phase and the subsequent rearrangement reactions. The carbonyl n → π{sup *} transition induces a cleavage of the C—N single bond of 2-formyl-2H-azirine to yield β-formylvinylnitrene in open-shell singlet state. However, the n → π{sup *} excitation of the imine chromophore results in a cleavage of the C—C single bond, producing a nitrile ylide intermediate through an internal conversion to the ground state. β-formylvinylnitrene and nitrile ylide with the carbonyl group are easily transformed into 2-formyl-2H-azirine and oxazole, respectively. The N—O bond cleavages on both S{sub 1}({sup 1}ππ{sup *}) and S{sub 2}({sup 1}n{sub N}π{sup *}) of isoxazole are ultrafast processes, and they give products of 2-formyl-2H-azirine, 3-formylketenimine, HCN + CHCHO, and HCO + CHCHN. Both 2H-azirines and ketenimines were suggested to be formed from the triplet vinylnitrenes by intersystem crossing in the previous studies. However, our calculations show that the singlet β-formylvinylnitrene is responsible for the formation of 2-formyl-2H-azirine and 3-formylketenimine, and the singlet vinylnitrenes can play a key role in the photoinduced reactions of both 2H-azirines and isoxazoles.

  3. Photoinduced reactions of both 2-formyl-2H-azirine and isoxazole: A theoretical study based on electronic structure calculations and nonadiabatic dynamics simulations

    Science.gov (United States)

    Cao, Jun

    2015-06-01

    In the present work, the combined electronic structure calculations and dynamics simulations have been performed to explore photocleavages of 2-formyl-2H-azirine and isoxazole in the gas phase and the subsequent rearrangement reactions. The carbonyl n → π* transition induces a cleavage of the C—N single bond of 2-formyl-2H-azirine to yield β-formylvinylnitrene in open-shell singlet state. However, the n → π* excitation of the imine chromophore results in a cleavage of the C—C single bond, producing a nitrile ylide intermediate through an internal conversion to the ground state. β-formylvinylnitrene and nitrile ylide with the carbonyl group are easily transformed into 2-formyl-2H-azirine and oxazole, respectively. The N—O bond cleavages on both S1(1ππ*) and S2(1nNπ*) of isoxazole are ultrafast processes, and they give products of 2-formyl-2H-azirine, 3-formylketenimine, HCN + CHCHO, and HCO + CHCHN. Both 2H-azirines and ketenimines were suggested to be formed from the triplet vinylnitrenes by intersystem crossing in the previous studies. However, our calculations show that the singlet β-formylvinylnitrene is responsible for the formation of 2-formyl-2H-azirine and 3-formylketenimine, and the singlet vinylnitrenes can play a key role in the photoinduced reactions of both 2H-azirines and isoxazoles.

  4. Combining MOSCED with molecular simulation free energy calculations or electronic structure calculations to develop an efficient tool for solvent formulation and selection

    Science.gov (United States)

    Cox, Courtney E.; Phifer, Jeremy R.; Ferreira da Silva, Larissa; Gonçalves Nogueira, Gabriel; Ley, Ryan T.; O'Loughlin, Elizabeth J.; Pereira Barbosa, Ana Karolyne; Rygelski, Brett T.; Paluch, Andrew S.

    2017-02-01

    Solubility parameter based methods have long been a valuable tool for solvent formulation and selection. Of these methods, the MOdified Separation of Cohesive Energy Density (MOSCED) has recently been shown to correlate well the equilibrium solubility of multifunctional non-electrolyte solids. However, before it can be applied to a novel solute, a limited amount of reference solubility data is required to regress the necessary MOSCED parameters. Here we demonstrate for the solutes methylparaben, ethylparaben, propylparaben, butylparaben, lidocaine and ephedrine how conventional molecular simulation free energy calculations or electronic structure calculations in a continuum solvent, here the SMD or SM8 solvation model, can instead be used to generate the necessary reference data, resulting in a predictive flavor of MOSCED. Adopting the melting point temperature and enthalpy of fusion of these compounds from experiment, we are able to predict equilibrium solubilities. We find the method is able to well correlate the (mole fraction) equilibrium solubility in non-aqueous solvents over four orders of magnitude with good quantitative agreement.

  5. Simulation study of secondary electron images in scanning ion microscopy

    CERN Document Server

    Ohya, K

    2003-01-01

    The target atomic number, Z sub 2 , dependence of secondary electron yield is simulated by applying a Monte Carlo code for 17 species of metals bombarded by Ga ions and electrons in order to study the contrast difference between scanning ion microscopes (SIM) and scanning electron microscopes (SEM). In addition to the remarkable reversal of the Z sub 2 dependence between the Ga ion and electron bombardment, a fine structure, which is correlated to the density of the conduction band electrons in the metal, is calculated for both. The brightness changes of the secondary electron images in SIM and SEM are simulated using Au and Al surfaces adjacent to each other. The results indicate that the image contrast in SIM is much more sensitive to the material species and is clearer than that for SEM. The origin of the difference between SIM and SEM comes from the difference in the lateral distribution of secondary electrons excited within the escape depth.

  6. Electronic structure and correlation effects in actinides

    International Nuclear Information System (INIS)

    Albers, R.C.

    1998-01-01

    This report consists of the vugraphs given at a conference on electronic structure. Topics discussed are electronic structure, f-bonding, crystal structure, and crystal structure stability of the actinides and how they are inter-related

  7. Ballistic transport and electronic structure

    NARCIS (Netherlands)

    Schep, Kees M.; Kelly, Paul J.; Bauer, Gerrit E.W.

    1998-01-01

    The role of the electronic structure in determining the transport properties of ballistic point contacts is studied. The conductance in the ballistic regime is related to simple geometrical projections of the Fermi surface. The essential physics is first clarified for simple models. For real

  8. The Electronic Structure of Calcium

    DEFF Research Database (Denmark)

    Jan, J.-P.; Skriver, Hans Lomholt

    1981-01-01

    The electronic structure of calcium under pressure is re-examined by means of self-consistent energy band calculations based on the local density approximation and using the linear muffin-tin orbitals (LMTO) method with corrections to the atomic sphere approximation included. At zero pressure...

  9. Electronic structure of metal clusters

    International Nuclear Information System (INIS)

    Wertheim, G.K.

    1989-01-01

    Photoemission spectra of valence electrons in metal clusters, together with threshold ionization potential measurements, provide a coherent picture of the development of the electronic structure from the isolated atom to the large metallic cluster. An insulator-metal transition occurs at an intermediate cluster size, which serves to define the boundary between small and large clusters. Although the outer electrons may be delocalized over the entire cluster, a small cluster remains insulating until the density of states near the Fermi level exceeds 1/kT. In large clusters, with increasing cluster size, the band structure approaches that of the bulk metal. However, the bands remain significantly narrowed even in a 1000-atom cluster, giving an indication of the importance of long-range order. The core-electron binding-energy shifts of supported metal clusters depend on changes in the band structure in the initial state, as well as on various final-state effects, including changes in core hole screening and the coulomb energy of the final-state charge. For cluster supported on amorphous carbon, this macroscopic coulomb shift is often dominant, as evidenced by the parallel shifts of the core-electron binding energy and the Fermi edge. Auger data confirm that final-state effects dominate in cluster of Sn and some other metals. Surface atom core-level shifts provide a valuable guide to the contributions of initial-state changes in band structure to cluster core-electron binding energy shifts, especially for Au and Pt. The available data indicate that the shift observed in supported, metallic clusters arise largely from the charge left on the cluster by photoemission. As the metal-insulator transition is approached from above, metallic screening is suppressed and the shift is determined by the local environment. (orig.)

  10. Optimising electron microscopy experiment through electron optics simulation

    Energy Technology Data Exchange (ETDEWEB)

    Kubo, Y. [CEMES-CNRS, 29 Rue Jeanne Marvig, 31055 Toulouse France (France); Hitachi High-Technologies Corporation, 882, Ichige, Hitachinaka, Ibaraki 312-8504 (Japan); Gatel, C.; Snoeck, E. [CEMES-CNRS, 29 Rue Jeanne Marvig, 31055 Toulouse France (France); Houdellier, F., E-mail: florent.houdellier@cemes.fr [CEMES-CNRS, 29 Rue Jeanne Marvig, 31055 Toulouse France (France)

    2017-04-15

    We developed a new type of electron trajectories simulation inside a complete model of a modern transmission electron microscope (TEM). Our model incorporates the precise and real design of each element constituting a TEM, i.e. the field emission (FE) cathode, the extraction optic and acceleration stages of a 300 kV cold field emission gun, the illumination lenses, the objective lens, the intermediate and projection lenses. Full trajectories can be computed using magnetically saturated or non-saturated round lenses, magnetic deflectors and even non-cylindrical symmetry elements like electrostatic biprism. This multi-scale model gathers nanometer size components (FE tip) with parts of meter length (illumination and projection systems). We demonstrate that non-trivial TEM experiments requiring specific and complex optical configurations can be simulated and optimized prior to any experiment using such model. We show that all the currents set in all optical elements of the simulated column can be implemented in the real column (I2TEM in CEMES) and used as starting alignment for the requested experiment. We argue that the combination of such complete electron trajectory simulations in the whole TEM column with automatic optimization of the microscope parameters for optimal experimental data (images, diffraction, spectra) allows drastically simplifying the implementation of complex experiments in TEM and will facilitate the development of advanced use of the electron microscope in the near future. - Highlights: • Using dedicated electron optics software, we calculate full electrons trajectories inside a modern transmission electron microscope. • We have determined how to deal with multi-scale electron optics elements like high voltage cold field emission source. • W • e have succeed to model both weak and strong magnetic lenses whether in saturated or unsaturated conditions as well as electrostatic biprism and magnetic deflectors. • We have applied this model

  11. Optimising electron microscopy experiment through electron optics simulation

    International Nuclear Information System (INIS)

    Kubo, Y.; Gatel, C.; Snoeck, E.; Houdellier, F.

    2017-01-01

    We developed a new type of electron trajectories simulation inside a complete model of a modern transmission electron microscope (TEM). Our model incorporates the precise and real design of each element constituting a TEM, i.e. the field emission (FE) cathode, the extraction optic and acceleration stages of a 300 kV cold field emission gun, the illumination lenses, the objective lens, the intermediate and projection lenses. Full trajectories can be computed using magnetically saturated or non-saturated round lenses, magnetic deflectors and even non-cylindrical symmetry elements like electrostatic biprism. This multi-scale model gathers nanometer size components (FE tip) with parts of meter length (illumination and projection systems). We demonstrate that non-trivial TEM experiments requiring specific and complex optical configurations can be simulated and optimized prior to any experiment using such model. We show that all the currents set in all optical elements of the simulated column can be implemented in the real column (I2TEM in CEMES) and used as starting alignment for the requested experiment. We argue that the combination of such complete electron trajectory simulations in the whole TEM column with automatic optimization of the microscope parameters for optimal experimental data (images, diffraction, spectra) allows drastically simplifying the implementation of complex experiments in TEM and will facilitate the development of advanced use of the electron microscope in the near future. - Highlights: • Using dedicated electron optics software, we calculate full electrons trajectories inside a modern transmission electron microscope. • We have determined how to deal with multi-scale electron optics elements like high voltage cold field emission source. • W • e have succeed to model both weak and strong magnetic lenses whether in saturated or unsaturated conditions as well as electrostatic biprism and magnetic deflectors. • We have applied this model

  12. Electronic analogue simulator of radio cardiograms

    International Nuclear Information System (INIS)

    Roux, G.; Lansiart, A.; Vernejoul, P. de; Kellershohn, C.

    1967-01-01

    The various parameters of the heart pump and of the blood circulation can be determined by radio-cardio-graphical techniques. The curves thus obtained can be more easily used in radiocardiography if the electronic analogue simulator described here is employed. The experimental and simulated radio-cardiograms are made to coincide by varying the electrical parameters of the simulator. Using simple charts it is possible to obtain directly the actual original physiological parameters from these electrical parameters. Some examples are given showing the excellent accuracy obtained in the determination of ejection indices by the simulator. (authors) [fr

  13. Graph-based linear scaling electronic structure theory

    Energy Technology Data Exchange (ETDEWEB)

    Niklasson, Anders M. N., E-mail: amn@lanl.gov; Negre, Christian F. A.; Cawkwell, Marc J.; Swart, Pieter J.; Germann, Timothy C.; Bock, Nicolas [Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States); Mniszewski, Susan M.; Mohd-Yusof, Jamal; Wall, Michael E.; Djidjev, Hristo [Computer, Computational, and Statistical Sciences Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States); Rubensson, Emanuel H. [Division of Scientific Computing, Department of Information Technology, Uppsala University, Box 337, SE-751 05 Uppsala (Sweden)

    2016-06-21

    We show how graph theory can be combined with quantum theory to calculate the electronic structure of large complex systems. The graph formalism is general and applicable to a broad range of electronic structure methods and materials, including challenging systems such as biomolecules. The methodology combines well-controlled accuracy, low computational cost, and natural low-communication parallelism. This combination addresses substantial shortcomings of linear scaling electronic structure theory, in particular with respect to quantum-based molecular dynamics simulations.

  14. Electronic structure calculations of calcium silicate hydrates

    International Nuclear Information System (INIS)

    Sterne, P.A.; Meike, A.

    1995-11-01

    Many phases in the calcium-silicate-hydrate system can develop in cement exposed over long periods of time to temperatures above 25 C. As a consequence, chemical reactions involving these phases can affect the relative humidity and water chemistry of a radioactive waste repository that contains significant amounts of cement. In order to predict and simulate these chemical reactions, the authors are developing an internally consistent database of crystalline Ca-Si-hydrate structures. The results of first principles electronic structure calculations on two such phases, wollastonite (CaSiO 3 ) and xonotlite (Ca 6 Si 6 O 17 (OH) 2 ), are reported here. The calculated ground state properties are in very good agreement with experiment, providing equilibrium lattice parameters within about 1--1.4% of the experimentally reported values. The roles of the different types of oxygen atoms, which are fundamental to understanding the energetics of crystalline Ca-Si-hydrates are briefly discussed in terms of their electronic state densities. The good agreement with experiment for the lattice parameters and the consistency of the electronic density of states features for the two structures demonstrate the applicability of these electronic structure methods in calculating the fundamental properties of these phases

  15. Electronic Structure of Cdse Nanowires Terminated With Gold ...

    African Journals Online (AJOL)

    Bheema

    Owing to their unusual electronic and structural properties, SC clusters have received considerable attention ... performing molecular dynamics simulations. A similar .... Analysis of the charge density, gap, corresponding to states with energies ...

  16. Structural simulation of natural zeolites

    International Nuclear Information System (INIS)

    Sanchez P, E.; Carrera G, L.M.

    1997-01-01

    The application of X-ray diffraction (XRD) in the study of crystalline structures of the natural and modified zeolites allows the identification, lattice parameter determination and the crystallinity grade of the sample of interest. Until two decades ago, simulation methods of X-ray diffraction patterns were developed with which was possible to do reliable determinations of their crystalline structure. In this work it is presented the first stage of the crystalline structure simulation of zeolitic material from Etla, Oaxaca which has been studied for using it in the steam production industry and purification of industrial water. So that the natural material was modified for increasing its sodium contents and this material in its turn was put in contact with aqueous solutions of Na, Mg and Ca carbonates. All the simulations were done with the Lazy-Pulverix method. The considered phase was clinoptilolite. It was done the comparison with three clinoptilolite reported in the literature. (Author)

  17. Electron cloud simulation of the ECR plasma

    International Nuclear Information System (INIS)

    Racz, R.; Biri, S.; Palinkas, J.

    2011-01-01

    Complete text of publication follows. The plasma of the Electron Cyclotron Resonance Ion Source (ECRIS) of ATOMKI is being continuously investigated by different diagnostic methods: using small-sized probes or taking X-ray and visible light photographs. In 2011 three articles were published by our team in a special edition of the IEEE Transactions on Plasma Science (Special Issue on Images in Plasma Science) describing our X-ray and visible light measurements and plasma modeling and simulating studies. Simulation is in many cases the base for the analysis of the photographs. The outcomes of the X-ray and visible light experiments were presented already in earlier issues of the Atomki Annual Report, therefore in this year we concentrate on the results of the simulating studies. The spatial distribution of the three main electron components (cold, warm and hot electron clouds) of the ECR plasmas was simulated by TrapCAD code. TrapCAD is a 'limited' plasma simulation code. The spatial and energy evolution of a large number of electrons can be realistically followed; however, these particles are independent, and no particle interactions are included. In ECRISs, the magnetic trap confines the electrons which keep together the ion component by their space charge. The electrons gain high energies while the ions remain very cold throughout the whole process. Thus, the spatial and energy simulation of the electron component gives much important and numerical information even for the ions. The electron components of ECRISs can artificially be grouped into three populations: cold, warm, and hot electrons. Cold electrons (1-200 eV) have not been heated by the microwave; they are mainly responsible for the visible light emission of the plasma. The energized warm electrons (several kiloelectronvolts) are able to ionize atoms and ions and they are mainly responsible for the characteristic Xray photons emitted by the plasma. Electrons having much higher energy than necessary for

  18. Electron scattering and nuclear structure

    International Nuclear Information System (INIS)

    Frois, B.

    1987-01-01

    The search for the appropriate degrees of freedom to describe nuclei is the central focus of nuclear physics today. Therefore the authors explore in this review their current understanding of nuclear structure as defined by electromagnetic data. The precision of the electromagnetic probe allows us to define accurately the limits of present theoretical descriptions. The authors review here a broad range of subjects that have been addressed by recent experiments, from the study of meson exchange currents and single-particle distributions to collective excitations in heavy nuclei. However, they do not discuss elastic magnetic scattering, inelastic excitation of discrete states, or single-nucleon knockout reactions since these reactions were recently reviewed. The principal aim of this review is to offer a fresh perspective on nuclear structure, based on the new generation of electron scattering data presented here and in the above-mentioned articles

  19. Electronic structure of spin systems

    Energy Technology Data Exchange (ETDEWEB)

    Saha-Dasgupta, Tanusri

    2016-04-15

    Highlights: • We review the theoretical modeling of quantum spin systems. • We apply the Nth order muffin-tin orbital electronic structure method. • The method shows the importance of chemistry in the modeling. • CuTe{sub 2}O{sub 5} showed a 2-dimensional coupled spin dimer behavior. • Ti substituted Zn{sub 2}VO(PO{sub 4}){sub 2} showed spin gap behavior. - Abstract: Low-dimensional quantum spin systems, characterized by their unconventional magnetic properties, have attracted much attention. Synthesis of materials appropriate to various classes within these systems has made this field very attractive and a site of many activities. The experimental results like susceptibility data are fitted with the theoretical model to derive the underlying spin Hamiltonian. However, often such a fitting procedure which requires correct guess of the assumed spin Hamiltonian leads to ambiguity in deciding the representative model. In this review article, we will describe how electronic structure calculation within the framework of Nth order muffin-tin orbital (NMTO) based Wannier function technique can be utilized to identify the underlying spin model for a large number of such compounds. We will show examples from compounds belonging to vanadates and cuprates.

  20. Aerodynamic Simulation Analysis of Unmanned Airborne Electronic Bomb

    Science.gov (United States)

    Yang, Jiaoying; Guo, Yachao

    2017-10-01

    For microelectronic bombs for UAVs, on the basis of the use of rotors to lift the insurance on the basis of ammunition, increased tail to increase stability. The aerodynamic simulation of the outer structure of the ammunition was carried out by FLUENT software. The resistance coefficient, the lift coefficient and the pitch moment coefficient under different angle of attack and Mach number were obtained, and the aerodynamic characteristics of the electronic bomb were studied. The pressure line diagram and the velocity line diagram of the flow around the bomb are further analyzed, and the rationality of the external structure is verified, which provides a reference for the subsequent design of the electronic bomb.

  1. Xyce parallel electronic simulator release notes.

    Energy Technology Data Exchange (ETDEWEB)

    Keiter, Eric R; Hoekstra, Robert John; Mei, Ting; Russo, Thomas V.; Schiek, Richard Louis; Thornquist, Heidi K.; Rankin, Eric Lamont; Coffey, Todd S; Pawlowski, Roger P; Santarelli, Keith R.

    2010-05-01

    The Xyce Parallel Electronic Simulator has been written to support, in a rigorous manner, the simulation needs of the Sandia National Laboratories electrical designers. Specific requirements include, among others, the ability to solve extremely large circuit problems by supporting large-scale parallel computing platforms, improved numerical performance and object-oriented code design and implementation. The Xyce release notes describe: Hardware and software requirements New features and enhancements Any defects fixed since the last release Current known defects and defect workarounds For up-to-date information not available at the time these notes were produced, please visit the Xyce web page at http://www.cs.sandia.gov/xyce.

  2. A computer simulation of auger electron spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Ragheb, M S; Bakr, M H.S. [Dept. Of Accellerators and Ion Sources, Division of Basic Nuclear Sciences, NRC, Atomic Energy Authority, (Egypt)

    1997-12-31

    A simulation study of Auger electron spectroscopy was performed to reveal how far the dependency between the different parameters governing the experimental behavior affects the peaks. The experimental procedure followed by the AC modulation technique were reproduced by means of a computer program. It generates the assumed output Auger electron peaks, exposes them to a retarding AC modulated field and collects the resulting modulated signals. The program produces the lock-in treatment in order to demodulate the signals revealing the Auger peaks. It analyzes the spectrum obtained giving the peak positions and energies. Comparison between results of simulation and the experimental data showed good agreement. The peaks of the spectrum obtained depend upon the amplitude, frequency and resolution of the applied modulated signal. The peak shape is effected by the rise time, the slope and the starting potential of the retarding field. 4 figs.

  3. Hybrid Simulation of Composite Structures

    DEFF Research Database (Denmark)

    Høgh, Jacob Herold

    experiment. The technique has primarily been used within earthquake engineering but many other fields of engineering have utilized the method with benefit. However, these previous efforts have focused on structures with a simple boundary between the numerical and physical substructure i.e. few degrees...... the transfer system and the control and monitoring techniques in the shared boundary is therefore a key issue in this type of hybrid simulation. During the research, hybrid simulation platforms have been programmed capable of running on different time scales with advanced control and monitoring techniques...

  4. Electronic structure of semiconductor interfaces

    Energy Technology Data Exchange (ETDEWEB)

    Herman, F

    1983-02-01

    The study of semiconductor interfaces is one of the most active and exciting areas of current semiconductor research. Because interfaces play a vital role in modern semiconductor technology (integrated circuits, heterojunction lasers, solar cells, infrared detectors, etc.), there is a strong incentive to understand interface properties at a fundamental level and advance existing technology thereby. At the same time, technological advances such as molecular beam epitaxy have paved the way for the fabrication of semiconductor heterojunctions and superlattices of novel design which exhibit unusual electronic, optical, and magnetic properties and offer unique opportunities for fundamental scientific research. A general perspective on this subject is offered treating such topics as the atomic and electronic structure of semiconductor surfaces and interfaces; oxidation and oxide layers; semiconductor heterojunctions and superlattices; rectifying metal-semiconductor contacts; and interface reactions. Recent progress is emphasized and some future directions are indicated. In addition, the role that large-scale scientific computation has played in furthering our theoretical understanding of semiconductor surfaces and interfaces is discussed. Finally, the nature of theoretical models, and the role they play in describing the physical world is considered.

  5. Electronic structure of semiconductor interfaces

    International Nuclear Information System (INIS)

    Herman, F.

    1983-01-01

    The study of semiconductor interfaces is one of the most active and exciting areas of current semiconductor research. Because interfaces play a vital role in modern semiconductor technology (integrated circuits, heterojunction lasers, solar cells, infrared detectors, etc.), there is a strong incentive to understand interface properties at a fundamental level and advance existing technology thereby. At the same time, technological advances such as molecular beam epitaxy have paved the way for the fabrication of semiconductor heterojunctions and superlattices of novel design which exhibit unusual electronic, optical, and magnetic properties and offer unique opportunities for fundamental scientific research. A general perspective on this subject is offered treating such topics as the atomic and electronic structure of semiconductor surfaces and interfaces; oxidation and oxide layers; semiconductor heterojunctions and superlattices; rectifying metal-semiconductor contacts; and interface reactions. Recent progress is emphasized and some future directions are indicated. In addition, the role that large-scale scientific computation has played in furthering our theoretical understanding of semiconductor surfaces and interfaces is discussed. Finally, the nature of theoretical models, and the role they play in describing the physical world is considered. (Author) [pt

  6. Xyce parallel electronic simulator : reference guide.

    Energy Technology Data Exchange (ETDEWEB)

    Mei, Ting; Rankin, Eric Lamont; Thornquist, Heidi K.; Santarelli, Keith R.; Fixel, Deborah A.; Coffey, Todd Stirling; Russo, Thomas V.; Schiek, Richard Louis; Warrender, Christina E.; Keiter, Eric Richard; Pawlowski, Roger Patrick

    2011-05-01

    This document is a reference guide to the Xyce Parallel Electronic Simulator, and is a companion document to the Xyce Users Guide. The focus of this document is (to the extent possible) exhaustively list device parameters, solver options, parser options, and other usage details of Xyce. This document is not intended to be a tutorial. Users who are new to circuit simulation are better served by the Xyce Users Guide. The Xyce Parallel Electronic Simulator has been written to support, in a rigorous manner, the simulation needs of the Sandia National Laboratories electrical designers. It is targeted specifically to run on large-scale parallel computing platforms but also runs well on a variety of architectures including single processor workstations. It also aims to support a variety of devices and models specific to Sandia needs. This document is intended to complement the Xyce Users Guide. It contains comprehensive, detailed information about a number of topics pertinent to the usage of Xyce. Included in this document is a netlist reference for the input-file commands and elements supported within Xyce; a command line reference, which describes the available command line arguments for Xyce; and quick-references for users of other circuit codes, such as Orcad's PSpice and Sandia's ChileSPICE.

  7. Nonlinearity in structural and electronic materials

    International Nuclear Information System (INIS)

    Bishop, A.R.; Beardmore, K.M.; Ben-Naim, E.

    1997-01-01

    This is the final report of a three-year, Laboratory Directed Research and Development (LDRD) project at the Los Alamos National Laboratory (LANL). The project strengthens a nonlinear technology base relevant to a variety of problems arising in condensed matter and materials science, and applies this technology to those problems. In this way the controlled synthesis of, and experiments on, novel electronic and structural materials provide an important focus for nonlinear science, while nonlinear techniques help advance the understanding of the scientific principles underlying the control of microstructure and dynamics in complex materials. This research is primarily focused on four topics: (1) materials microstructure: growth and evolution, and porous media; (2) textures in elastic/martensitic materials; (3) electro- and photo-active polymers; and (4) ultrafast photophysics in complex electronic materials. Accomplishments included the following: organization of a ''Nonlinear Materials'' seminar series and international conferences including ''Fracture, Friction and Deformation,'' ''Nonequilibrium Phase Transitions,'' and ''Landscape Paradigms in Physics and Biology''; invited talks at international conference on ''Synthetic Metals,'' ''Quantum Phase Transitions,'' ''1996 CECAM Euroconference,'' and the 1995 Fall Meeting of the Materials Research Society; large-scale simulations and microscopic modeling of nonlinear coherent energy storage at crack tips and sliding interfaces; large-scale simulation and microscopic elasticity theory for precursor microstructure and dynamics at solid-solid diffusionless phase transformations; large-scale simulation of self-assembling organic thin films on inorganic substrates; analysis and simulation of smoothing of rough atomic surfaces; and modeling and analysis of flux pattern formation in equilibrium and nonequilibrium Josephson junction arrays and layered superconductors

  8. Plykin type attractor in electronic device simulated in MULTISIM

    Science.gov (United States)

    Kuznetsov, Sergey P.

    2011-12-01

    An electronic device is suggested representing a non-autonomous dynamical system with hyperbolic chaotic attractor of Plykin type in the stroboscopic map, and the results of its simulation with software package NI MULTISIM are considered in comparison with numerical integration of the underlying differential equations. A main practical advantage of electronic devices of this kind is their structural stability that means insensitivity of the chaotic dynamics in respect to variations of functions and parameters of elements constituting the system as well as to interferences and noises.

  9. Electron gun simulation with CST PARTICLE STUDIO

    International Nuclear Information System (INIS)

    Spachmann, Holger; Becker, Ulrich

    2006-01-01

    This paper introduces CST PARTICLE STUDIO TM , a specialist tool for the fast and accurate design and analysis of 3D electron guns. The new software is based on the multi-purpose electromagnetic solvers of the CST STUDIO family and incorporates their powerful modelling capabilities as well as successful algorithms of the MAFIA-TS simulators. The underlying theory of the PBA based field solvers and the used tracking technique is presented and some examples of application demonstrate the current status of the software

  10. Electronic structure and formation energy of a vacancy in aluminum

    International Nuclear Information System (INIS)

    Chakraborty, B.; Siegel, R.W.

    1981-11-01

    The electronic structure of a vacancy in Al was calculated self-consistently using norm-conserving ionic pseudopotentials obtained from ab initio atomic calculations. A 27-atom-site supercell containing 1 vacancy and 26 atoms was used to simulate the environment of the vacancy. A vacancy formation energy of 1.5 eV was also calculated (cf. the experimental value of 0.66 eV). The effects of the supercell and the nature of the ionic potential on the resulting electronic structure and formation energy are discussed. Results for the electronic structure of a divacancy are also presented. 3 figures

  11. Measurements and simulations of seeded electron microbunches with collective effects

    Directory of Open Access Journals (Sweden)

    K. Hacker

    2015-09-01

    Full Text Available Measurements of the longitudinal phase-space distributions of electron bunches seeded with an external laser were done in order to study the impact of collective effects on seeded microbunches in free-electron lasers. When the collective effects of Coulomb forces in a drift space and coherent synchrotron radiation in a chicane are considered, velocity bunching of a seeded microbunch appears to be a viable alternative to compression with a magnetic chicane under high-gain harmonic generation seeding conditions. Measurements of these effects on seeded electron microbunches were performed with a rf deflecting structure and a dipole magnet which streak out the electron bunch for single-shot images of the longitudinal phase-space distribution. Particle tracking simulations in 3D predicted the compression dynamics of the seeded microbunches with collective effects.

  12. Characterization of electron temperature by simulating a multicusp ion source

    Energy Technology Data Exchange (ETDEWEB)

    Yeon, Yeong Heum [Sungkyunkwan University, WCU Department of Energy Science, 2066, Seobu-ro, Jangan-gu, Suwon-si (Korea, Republic of); Ghergherehchi, Mitra; Kim, Sang Bum; Jun, Woo Jung [Sungkyunkwan University, School of Information & Communication Engineering, 2066, Seobu-ro, Jangan-gu, Suwon-si (Korea, Republic of); Lee, Jong Chul; Mohamed Gad, Khaled Mohamed [Sungkyunkwan University, WCU Department of Energy Science, 2066, Seobu-ro, Jangan-gu, Suwon-si (Korea, Republic of); Namgoong, Ho [Sungkyunkwan University, School of Information & Communication Engineering, 2066, Seobu-ro, Jangan-gu, Suwon-si (Korea, Republic of); Chai, Jong Seo, E-mail: jschai@skku.edu [Sungkyunkwan University, School of Information & Communication Engineering, 2066, Seobu-ro, Jangan-gu, Suwon-si (Korea, Republic of)

    2016-12-01

    Multicusp ion sources are used in cyclotrons and linear accelerators to produce high beam currents. The structure of a multicusp ion source consists of permanent magnets, filaments, and an anode body. The configuration of the array of permanent magnets, discharge voltage of the plasma, extraction bias voltage, and structure of the multicusp ion source body decide the quality of the beam. The electrons are emitted from the filament by thermionic emission. The emission current can be calculated from thermal information pertaining to the filament, and from the applied voltage and current. The electron trajectories were calculated using CST Particle Studio to optimize the plasma. The array configuration of the permanent magnets decides the magnetic field inside the ion source. The extraction bias voltage and the structure of the multicusp ion source body decide the electric field. Optimization of the electromagnetic field was performed with these factors. CST Particle Studio was used to calculate the electron temperature with a varying permanent magnet array. Four types of permanent magnet array were simulated to optimize the electron temperature. It was found that a 2-layer full line cusp field (with inverse field) produced the best electron temperature control behavior.

  13. Simulation of plasma double-layer structures

    International Nuclear Information System (INIS)

    Borovsky, J.E.; Joyce, G.

    1982-01-01

    Electrostatic plasma double layers are numerically simulated by means of a magnetized 2 1/2-dimensional particle-in-cell method. The investigation of planar double layers indicates that these one-dimensional potential structures are susceptible to periodic disruption by instabilities in the low-potential plasmas. Only a slight increase in the double-layer thickness with an increase in its obliqueness to the magnetic field is observed. Weak magnetization results in the double-layer electric-field alignment of accelerated particles and strong magnetization results in their magnetic-field alignment. The numerial simulations of spatially periodic two-dimensional double layers also exhibit cyclical instability. A morphological invariance in two-dimensional double layers with respect to the degree of magnetization implies that the potential structures scale with Debye lengths rather than with gyroradii. Electron-beam excited electrostatic electron-cyclotron waves and (ion-beam driven) solitary waves are present in the plasmas adjacent to the double layers

  14. Electron vortex magnetic holes: A nonlinear coherent plasma structure

    Energy Technology Data Exchange (ETDEWEB)

    Haynes, Christopher T., E-mail: c.t.haynes@qmul.ac.uk; Burgess, David; Sundberg, Torbjorn [School of Physics and Astronomy, Queen Mary University of London, Mile End Road, London E1 4NS (United Kingdom); Camporeale, Enrico [Multiscale Dynamics, Centrum Wiskunde and Informatica (CWI), Amsterdam (Netherlands)

    2015-01-15

    We report the properties of a novel type of sub-proton scale magnetic hole found in two dimensional particle-in-cell simulations of decaying turbulence with a guide field. The simulations were performed with a realistic value for ion to electron mass ratio. These structures, electron vortex magnetic holes (EVMHs), have circular cross-section. The magnetic field depression is associated with a diamagnetic azimuthal current provided by a population of trapped electrons in petal-like orbits. The trapped electron population provides a mean azimuthal velocity and since trapping preferentially selects high pitch angles, a perpendicular temperature anisotropy. The structures arise out of initial perturbations in the course of the turbulent evolution of the plasma, and are stable over at least 100 electron gyroperiods. We have verified the model for the EVMH by carrying out test particle and PIC simulations of isolated structures in a uniform plasma. It is found that (quasi-)stable structures can be formed provided that there is some initial perpendicular temperature anisotropy at the structure location. The properties of these structures (scale size, trapped population, etc.) are able to explain the observed properties of magnetic holes in the terrestrial plasma sheet. EVMHs may also contribute to turbulence properties, such as intermittency, at short scale lengths in other astrophysical plasmas.

  15. Numerical simulation methods for electron and ion optics

    International Nuclear Information System (INIS)

    Munro, Eric

    2011-01-01

    This paper summarizes currently used techniques for simulation and computer-aided design in electron and ion beam optics. Topics covered include: field computation, methods for computing optical properties (including Paraxial Rays and Aberration Integrals, Differential Algebra and Direct Ray Tracing), simulation of Coulomb interactions, space charge effects in electron and ion sources, tolerancing, wave optical simulations and optimization. Simulation examples are presented for multipole aberration correctors, Wien filter monochromators, imaging energy filters, magnetic prisms, general curved axis systems and electron mirrors.

  16. PGOPHER: A program for simulating rotational, vibrational and electronic spectra

    International Nuclear Information System (INIS)

    Western, Colin M.

    2017-01-01

    The PGOPHER program is a general purpose program for simulating and fitting molecular spectra, particularly the rotational structure. The current version can handle linear molecules, symmetric tops and asymmetric tops and many possible transitions, both allowed and forbidden, including multiphoton and Raman spectra in addition to the common electric dipole absorptions. Many different interactions can be included in the calculation, including those arising from electron and nuclear spin, and external electric and magnetic fields. Multiple states and interactions between them can also be accounted for, limited only by available memory. Fitting of experimental data can be to line positions (in many common formats), intensities or band contours and the parameters determined can be level populations as well as rotational constants. PGOPHER is provided with a powerful and flexible graphical user interface to simplify many of the tasks required in simulating, understanding and fitting molecular spectra, including Fortrat diagrams and energy level plots in addition to overlaying experimental and simulated spectra. The program is open source, and can be compiled with open source tools. This paper provides a formal description of the operation of version 9.1. - Highlights: • Easy-to-use graphical interface for assigning and understanding molecular spectra. • Simulates rotational and vibrational structure of many types of molecular spectra. • Fits molecular properties to line positions or spectral contours. • Handles linear molecules and symmetric and asymmetric tops. • Handles perturbations, nuclear and electron spin, and electric and magnetic fields.

  17. Electronic structure of point defects in semiconductors

    International Nuclear Information System (INIS)

    Bruneval, Fabien

    2014-01-01

    This 'Habilitation a diriger des Recherches' memoir presents most of my scientific activities during the past 7 years, in the field of electronic structure calculations of defects in solids. Point defects (vacancies, interstitials, impurities) in functional materials are a key parameter to determine if these materials will actually fill the role they have been assigned or not. Indeed, the presence of defects cannot be avoided when the temperature is increased or when the material is subjected to external stresses, such as irradiation in the nuclear reactors and in artificial satellites with solar radiations. However, in many cases, defects are introduced in the materials on purpose to tune the electronic transport, optical or even magnetic properties. This procedure is called the doping of semiconductors, which is the foundation technique for transistors, diodes, or photovoltaic cells. However, doping is not always straightforward and unexpected features may occur, such as doping asymmetry or Fermi level pinning, which can only be explained by complex phenomena involving different types of defects or complexes of defects. In this context, the calculations of electronic structure ab initio is an ideal tool to complement the experimental observations, to gain the understanding of phenomena at the atomic level, and even to predict the properties of defects. The power of the ab initio calculations comes from their ability to describe any system of electrons and nuclei without any specific adjustment. But although there is a strong need for numerical simulations in this field, the ab initio calculations for defects are still under development as of today. The work presented in this memoir summarizes my contributions to methodological developments on this subject. These developments have followed two main tracks. The first topic is the better understanding of the unavoidable finite size effects. Indeed, defects in semiconductors or insulators are generally present in

  18. Theory and simulations of electron vortices generated by magnetic pushing

    Energy Technology Data Exchange (ETDEWEB)

    Richardson, A. S.; Angus, J. R.; Swanekamp, S. B.; Schumer, J. W. [Plasma Physics Division, Naval Research Laboratory, Washington, DC 20375 (United States); Ottinger, P. F. [An Independent Consultant through ENGILITY, Chantilly, Virginia 20151 (United States)

    2013-08-15

    Vortex formation and propagation are observed in kinetic particle-in-cell (PIC) simulations of magnetic pushing in the plasma opening switch. These vortices are studied here within the electron-magnetohydrodynamic (EMHD) approximation using detailed analytical modeling. PIC simulations of these vortices have also been performed. Strong v×B forces in the vortices give rise to significant charge separation, which necessitates the use of the EMHD approximation in which ions are fixed and the electrons are treated as a fluid. A semi-analytic model of the vortex structure is derived, and then used as an initial condition for PIC simulations. Density-gradient-dependent vortex propagation is then examined using a series of PIC simulations. It is found that the vortex propagation speed is proportional to the Hall speed v{sub Hall}≡cB{sub 0}/4πn{sub e}eL{sub n}. When ions are allowed to move, PIC simulations show that the electric field in the vortex can accelerate plasma ions, which leads to dissipation of the vortex. This electric field contributes to the separation of ion species that has been observed to occur in pulsed-power experiments with a plasma-opening switch.

  19. Electronic structure studies of fullerites and fullerides

    International Nuclear Information System (INIS)

    Merkel, M.; Sohmen, E.; Masaki, A.; Romberg, H.; Alexander, M.; Knupfer, M.; Golden, M.S.; Adelmann, P.; Renker, B.; Fink, J.

    1993-01-01

    The electronic structure of fullerites and fullerides has been investigated by high-resolution photoemission and by high-energy electron energy-loss spectroscopy in transmission. Information on the occupied Π and σ bands, on the unoccupied Π * and σ * bands, and on the joint density of states has been obtained. In particular, we report on the changes of the electronic structure of fullerides as a function of dopant concentration. (orig.)

  20. Solvated electron structure in glassy matrices

    International Nuclear Information System (INIS)

    Kevan, L.

    1981-01-01

    Current knowledge of the detailed geometrical structure of solvated electrons in aqueous and organic media is summarized. The geometry of solvated electrons in glassy methanol, ethanol, and 2-methyltetrahydrofuran is discussed. Advanced electron magnetic resonance methods and development of new methods of analysis of electron spin echo modulation patterns, second moment line shapes, and forbidden photon spin-flip transitions for paramagnetic species in these disordered systems are discussed. 66 references are cited

  1. Electronic structure and tautomerism of thioamides

    Energy Technology Data Exchange (ETDEWEB)

    Novak, Igor, E-mail: inovak@csu.edu.au [Charles Sturt University, POB 883, Orange, NSW 2800 (Australia); Klasinc, Leo, E-mail: klasinc@irb.hr [Physical Chemistry Department, Ruđer Bošković Institute, HR-10002 Zagreb (Croatia); McGlynn, Sean P., E-mail: sean.mcglynn@chemgate.chem.lsu.edu [Louisiana State University, Baton Rouge, LA 70803 (United States)

    2016-05-15

    Highlights: • Electronic structure of thioamide group and its relation to Lewis basicity. • Tautomerism of the (thio)amide groups. • Substituent effects on the electronic structure of (thio)amide group. - Abstract: The electronic structures of several thioamides have been studied by UV photoelectron spectroscopy (UPS). The relative stabilities of keto–enol tautomers have been determined using high-level ab initio calculations and the results were used in the analysis of UPS spectra. The main features of electronic structure and tautomerism of thioamide derivatives are discussed. The predominant tautomers in the gas phase are of keto–(thio)keto form. The addition of cyclohexanone moiety to the thioamide group enhances the Lewis base character of the sulfur atom. The addition of phenyl group to the (thio)amide group significantly affects its electronic structure.

  2. Plasma simulation of electron avalanche in a linear thyratron

    International Nuclear Information System (INIS)

    Kushner, M.J.

    1985-01-01

    Thyratrons typically operate at sufficiently small PD (pressure x electrode separation) that holdoff is obtained by operating on the near side of the Paschen curve, and by shielding the slot in the control grid so there is no straight line path for electrons to reach the anode from the cathode. Electron avalanche is initiated by pulsing the control grid to a high voltage. Upon collapse of voltage in the cathode-control grid space, the discharge is sustained by penetration of potential through the control grid slot into the cathode-control grid region. To better understand the electron avalanche process in multi-grid and slotted structures such as thyratrons, a plasma simulation code has been constructed. This effort is in support of a companion program in which a linear thyratron is being electrically and spectroscopically characterized

  3. Simulation of the Band Structure of Graphene and Carbon Nanotube

    International Nuclear Information System (INIS)

    Mina, Aziz N; Awadallah, Attia A; Ahmed, Riham R; Phillips, Adel H

    2012-01-01

    Simulation technique has been performed to simulate the band structure of both graphene and carbon nanotube. Accordingly, the dispersion relations for graphene and carbon nanotube are deduced analytically, using the tight binding model and LCAO scheme. The results from the simulation of the dispersion relation of both graphene and carbon nanotube were found to be consistent with those in the literature which indicates the correctness of the process of simulation technique. The present research is very important for tailoring graphene and carbon nanotube with specific band structure, in order to satisfy the required electronic properties of them.

  4. Electron scattering and nuclear structure

    International Nuclear Information System (INIS)

    Wolynec, E.

    1985-01-01

    A review of the historical development and the theory necessary to the interpretation of the experimental results is made. Some measurement techniques, experimental results and the technique of analysis of these data are presented. Future perspectives, due to the appearence of continous electron current accelerators, in this field of study are discussed. (L.C.) [pt

  5. Electron gun controlled smart structure

    Science.gov (United States)

    Martin, Jeffrey W.; Main, John Alan; Redmond, James M.; Henson, Tammy D.; Watson, Robert D.

    2001-01-01

    Disclosed is a method and system for actively controlling the shape of a sheet of electroactive material; the system comprising: one or more electrodes attached to the frontside of the electroactive sheet; a charged particle generator, disposed so as to direct a beam of charged particles (e.g. electrons) onto the electrode; a conductive substrate attached to the backside of the sheet; and a power supply electrically connected to the conductive substrate; whereby the sheet changes its shape in response to an electric field created across the sheet by an accumulation of electric charge within the electrode(s), relative to a potential applied to the conductive substrate. Use of multiple electrodes distributed across on the frontside ensures a uniform distribution of the charge with a single point of e-beam incidence, thereby greatly simplifying the beam scanning algorithm and raster control electronics, and reducing the problems associated with "blooming". By placing a distribution of electrodes over the front surface of a piezoelectric film (or other electroactive material), this arrangement enables improved control over the distribution of surface electric charges (e.g. electrons) by creating uniform (and possibly different) charge distributions within each individual electrode. Removal or deposition of net electric charge can be affected by controlling the secondary electron yield through manipulation of the backside electric potential with the power supply. The system can be used for actively controlling the shape of space-based deployable optics, such as adaptive mirrors and inflatable antennae.

  6. Effects of spin orbital coupling on atomic and electronic structures in Al{sub 2}Cu and Al{sub 2}Au crystal and liquid phases via ab initio molecular dynamics simulations

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Y. [International Center for New-Structured Materials (ICNSM), Laboratory of New-Structured Materials, State Key Laboratory of Silicon Materials, and Department of Materials Science and Engineering, Zhejiang University, Hangzhou 310027 (China); Lu, Y.H., E-mail: luyh@zju.edu.cn [International Center for New-Structured Materials (ICNSM), Laboratory of New-Structured Materials, State Key Laboratory of Silicon Materials, and Department of Materials Science and Engineering, Zhejiang University, Hangzhou 310027 (China); Wang, X.D.; Cao, Q.P. [International Center for New-Structured Materials (ICNSM), Laboratory of New-Structured Materials, State Key Laboratory of Silicon Materials, and Department of Materials Science and Engineering, Zhejiang University, Hangzhou 310027 (China); Zhang, D.X. [State Key Laboratory of Modern Optical Instrumentation, Zhejiang University, Hangzhou 310027 (China); Jiang, J.Z., E-mail: jiangjz@zju.edu.cn [International Center for New-Structured Materials (ICNSM), Laboratory of New-Structured Materials, State Key Laboratory of Silicon Materials, and Department of Materials Science and Engineering, Zhejiang University, Hangzhou 310027 (China)

    2014-11-15

    Highlights: • The SOC effect affects the cohesion energy of crystal phase. • The effect of SOC was reduced due to random local atomic structures in liquids. • The local geometrical structures also affect the melting points. • Both SOC effect and local atomic structures are important for melting point difference. - Abstract: The origin of different melting points between Al{sub 2}Cu and Al{sub 2}Au has been studied using ab initio molecular dynamics simulations. Cohesive energy, electronic structures and structure information of both crystal and liquid phases have been analyzed. It is found that spin orbital coupling (SOC) plays an important role on the cohesive energy of crystal phase, consistent with the different melting points of these two alloys. Whereas, it seems that SOC has no effect on the formation energy and structure of liquid phase. Possible mechanism of reduced SOC effect at liquid phase is proposed. Our results are helpful to understand the glass formation ability difference between Al{sub 2}Cu and Al{sub 2}Au.

  7. Computer Simulation of Electron Positron Annihilation Processes

    Energy Technology Data Exchange (ETDEWEB)

    Chen, y

    2003-10-02

    With the launching of the Next Linear Collider coming closer and closer, there is a pressing need for physicists to develop a fully-integrated computer simulation of e{sup +}e{sup -} annihilation process at center-of-mass energy of 1TeV. A simulation program acts as the template for future experiments. Either new physics will be discovered, or current theoretical uncertainties will shrink due to more accurate higher-order radiative correction calculations. The existence of an efficient and accurate simulation will help us understand the new data and validate (or veto) some of the theoretical models developed to explain new physics. It should handle well interfaces between different sectors of physics, e.g., interactions happening at parton levels well above the QCD scale which are described by perturbative QCD, and interactions happening at much lower energy scale, which combine partons into hadrons. Also it should achieve competitive speed in real time when the complexity of the simulation increases. This thesis contributes some tools that will be useful for the development of such simulation programs. We begin our study by the development of a new Monte Carlo algorithm intended to perform efficiently in selecting weight-1 events when multiple parameter dimensions are strongly correlated. The algorithm first seeks to model the peaks of the distribution by features, adapting these features to the function using the EM algorithm. The representation of the distribution provided by these features is then improved using the VEGAS algorithm for the Monte Carlo integration. The two strategies mesh neatly into an effective multi-channel adaptive representation. We then present a new algorithm for the simulation of parton shower processes in high energy QCD. We want to find an algorithm which is free of negative weights, produces its output as a set of exclusive events, and whose total rate exactly matches the full Feynman amplitude calculation. Our strategy is to create

  8. Simulations of Large-Area Electron Beam Diodes

    Science.gov (United States)

    Swanekamp, S. B.; Friedman, M.; Ludeking, L.; Smithe, D.; Obenschain, S. P.

    1999-11-01

    Large area electron beam diodes are typically used to pump the amplifiers of KrF lasers. Simulations of large-area electron beam diodes using the particle-in-cell code MAGIC3D have shown the electron flow in the diode to be unstable. Since this instability can potentially produce a non-uniform current and energy distribution in the hibachi structure and lasing medium it can be detrimental to laser efficiency. These results are similar to simulations performed using the ISIS code.(M.E. Jones and V.A. Thomas, Proceedings of the 8^th) International Conference on High-Power Particle Beams, 665 (1990). We have identified the instability as the so called ``transit-time" instability(C.K. Birdsall and W.B. Bridges, Electrodynamics of Diode Regions), (Academic Press, New York, 1966).^,(T.M. Antonsen, W.H. Miner, E. Ott, and A.T. Drobot, Phys. Fluids 27), 1257 (1984). and have investigated the role of the applied magnetic field and diode geometry. Experiments are underway to characterize the instability on the Nike KrF laser system and will be compared to simulation. Also some possible ways to mitigate the instability will be presented.

  9. STRUCTURAL STABILITY AND ELECTRONIC STRUCTURE OF ...

    African Journals Online (AJOL)

    2012-12-31

    Dec 31, 2012 ... may be applications at high temperature strength and corrosion ... B2 structure, like that found in cesium-chloride (CsCl) and chemical formula RM, where R denotes a rare - earth element and M denotes a late transition metal ...

  10. Electronic structure of metallic glasses

    International Nuclear Information System (INIS)

    Oelhafen, P.; Lapka, R.; Gubler, U.; Krieg, J.; DasGupta, A.; Guentherodt, H.J.; Mizoguchi, T.; Hague, C.; Kuebler, J.; Nagel, S.R.

    1981-01-01

    This paper is organized in six sections and deals with (1) the glassy transition metal alloys, their d-band structure, the d-band shifts on alloying and their relation to the alloy heat of formation (ΔH) and the glass forming ability, (2) the glass to crystal phase transition viewed by valence band spectroscopy, (3) band structure calculations, (4) metallic glasses prepared by laser glazing, (5) glassy normal metal alloys, and (6) glassy hydrides

  11. Electronic structure and tautomerism of aryl ketones

    International Nuclear Information System (INIS)

    Novak, Igor; Klasinc, Leo; Šket, Boris; McGlynn, S.P.

    2015-01-01

    Graphical abstract: Photoelectron spectroscopy, tautomerism. - Highlights: • UV photoelectron spectroscopy of aryl ketones. • The relative stability of tautomers and their electronic structures. • The factors influencing tautomerism. - Abstract: The electronic structures of several aryl ketones (AK) and their α-halo derivatives have been studied by UV photoelectron spectroscopy (UPS). The relative stabilities of keto–enol tautomers have been determined using high-level ab initio calculations and the results were used in the analysis of UPS spectra. The main features of electronic structure and tautomerism of the AK derivatives are discussed

  12. Phenomenology of the electron structure function

    International Nuclear Information System (INIS)

    Slominski, W.; Szwed, J.

    2001-01-01

    The advantages of introducing the electron structure function (ESF) in electron induced processes are demonstrated. Contrary to the photon structure function it is directly measured in such processes. At present energies, a simultaneous analysis of both the electron and the photon structure functions gives an important test of the experimentally applied methods. Estimates of the ESF at LEP momenta are given. At very high momenta contributions from W and Z bosons together with γ-Z interference can be observed. Predictions for the next generation of experiments are given. (orig.)

  13. Electronic structure and tautomerism of aryl ketones

    Energy Technology Data Exchange (ETDEWEB)

    Novak, Igor, E-mail: inovak@csu.edu.au [Charles Sturt University, POB 883, Orange, NSW 2800 (Australia); Klasinc, Leo, E-mail: klasinc@irb.hr [Physical Chemistry Department, Ruđer Bošković Institute, HR-10002 Zagreb (Croatia); Šket, Boris, E-mail: Boris.Sket@fkkt.uni-lj.si [Faculty of Chemistry and Chemical Technology, University of Ljubljana, SI-1000 (Slovenia); McGlynn, S.P., E-mail: sean.mcglynn@chemgate.chem.lsu.edu [Louisiana State University, Baton Rouge, LA 70803 (United States)

    2015-07-15

    Graphical abstract: Photoelectron spectroscopy, tautomerism. - Highlights: • UV photoelectron spectroscopy of aryl ketones. • The relative stability of tautomers and their electronic structures. • The factors influencing tautomerism. - Abstract: The electronic structures of several aryl ketones (AK) and their α-halo derivatives have been studied by UV photoelectron spectroscopy (UPS). The relative stabilities of keto–enol tautomers have been determined using high-level ab initio calculations and the results were used in the analysis of UPS spectra. The main features of electronic structure and tautomerism of the AK derivatives are discussed.

  14. Automated electronic intruder simulator for evaluation of ultrasonic intrusion detectors

    International Nuclear Information System (INIS)

    1979-01-01

    An automated electronic intruder simulator for testing ultrasonic intrusion detectors is described. This simulator is primarily intended for use in environmental chambers to determine the effects of temperature and humidity on the operation of ultrasonic intrusion detectors

  15. Electromagnetic Structure and Electron Acceleration in Shock–Shock Interaction

    Energy Technology Data Exchange (ETDEWEB)

    Nakanotani, Masaru [Interdisciplinary Graduate School of Engineering Sciences, Kyushu University, 6-1 Kasuga-Koen, Kasuga, Fukuoka, 816-8580 (Japan); Matsukiyo, Shuichi; Hada, Tohru [Faculty of Engineering Sciences, Kyushu University, 6-1 Kasuga-Koen, Kasuga, Fukuoka, 816-8580 (Japan); Mazelle, Christian X., E-mail: nakanot@esst.kyushu-u.ac.jp [IRAP, Université Paul Sabatier Toulouse III-CNRS, F-31028 Toulouse Cedex 4 (France)

    2017-09-10

    A shock–shock interaction is investigated by using a one-dimensional full particle-in-cell simulation. The simulation reproduces the collision of two symmetrical high Mach number quasi-perpendicular shocks. The basic structure of the shocks and ion dynamics is similar to that obtained by previous hybrid simulations. The new aspects obtained here are as follows. Electrons are already strongly accelerated before the two shocks collide through multiple reflection. The reflected electrons self-generate waves upstream between the two shocks before they collide. The waves far upstream are generated through the right-hand resonant instability with the anomalous Doppler effect. The waves generated near the shock are due to firehose instability and have much larger amplitudes than those due to the resonant instability. The high-energy electrons are efficiently scattered by the waves so that some of them gain large pitch angles. Those electrons can be easily reflected at the shock of the other side. The accelerated electrons form a power-law energy spectrum. Due to the accelerated electrons, the pressure of upstream electrons increases with time. This appears to cause the deceleration of the approaching shock speed. The accelerated electrons having sufficiently large Larmor radii are further accelerated through the similar mechanism working for ions when the two shocks are colliding.

  16. Epitaxial graphene electronic structure and transport

    International Nuclear Information System (INIS)

    De Heer, Walt A; Berger, Claire; Wu Xiaosong; Sprinkle, Mike; Hu Yike; Ruan Ming; First, Phillip N; Stroscio, Joseph A; Haddon, Robert; Piot, Benjamin; Faugeras, Clement; Potemski, Marek; Moon, Jeong-Sun

    2010-01-01

    Since its inception in 2001, the science and technology of epitaxial graphene on hexagonal silicon carbide has matured into a major international effort and is poised to become the first carbon electronics platform. A historical perspective is presented and the unique electronic properties of single and multilayered epitaxial graphenes on electronics grade silicon carbide are reviewed. Early results on transport and the field effect in Si-face grown graphene monolayers provided proof-of-principle demonstrations. Besides monolayer epitaxial graphene, attention is given to C-face grown multilayer graphene, which consists of electronically decoupled graphene sheets. Production, structure and electronic structure are reviewed. The electronic properties, interrogated using a wide variety of surface, electrical and optical probes, are discussed. An overview is given of recent developments of several device prototypes including resistance standards based on epitaxial graphene quantum Hall devices and new ultrahigh frequency analogue epitaxial graphene amplifiers.

  17. Modeling of the atomic and electronic structures of interfaces

    International Nuclear Information System (INIS)

    Sutton, A.P.

    1988-01-01

    Recent tight binding and Car-Parrinello simulations of grain boundaries in semiconductors are reviewed. A critique is given of some models of embrittlement that are based on electronic structure considerations. The structural unit model of grain boundary structure is critically assessed using some results for mixed tilt and twist grain boundaries. A new method of characterizing interfacial structure in terms of bond angle distribution functions is described. A new formulation of thermodynamic properties of interfaces is presented which focusses on the local atomic environment. Effective, temperature dependent N-body atomic interactions are derived for studying grain boundary structure at elevated temperature

  18. Instructional Approach to Molecular Electronic Structure Theory

    Science.gov (United States)

    Dykstra, Clifford E.; Schaefer, Henry F.

    1977-01-01

    Describes a graduate quantum mechanics projects in which students write a computer program that performs ab initio calculations on the electronic structure of a simple molecule. Theoretical potential energy curves are produced. (MLH)

  19. A computer code package for electron transport Monte Carlo simulation

    International Nuclear Information System (INIS)

    Popescu, Lucretiu M.

    1999-01-01

    A computer code package was developed for solving various electron transport problems by Monte Carlo simulation. It is based on condensed history Monte Carlo algorithm. In order to get reliable results over wide ranges of electron energies and target atomic numbers, specific techniques of electron transport were implemented such as: Moliere multiscatter angular distributions, Blunck-Leisegang multiscatter energy distribution, sampling of electron-electron and Bremsstrahlung individual interactions. Path-length and lateral displacement corrections algorithms and the module for computing collision, radiative and total restricted stopping powers and ranges of electrons are also included. Comparisons of simulation results with experimental measurements are finally presented. (author)

  20. Simulation of the electron acoustic instability for a finite-size electron beam system

    International Nuclear Information System (INIS)

    Lin, C.S.; Winske, D.

    1987-01-01

    Satellite observations at midlatitudes (≅20,000 km) near the earth's dayside polar cusp boundary layer indicate that the upward electron beams have a narrow latitudinal width up to 0.1 0 . In the cusp boundary layer where the electron population consists of a finite-size electron beam in a background of uniform cold and hot electrons, the electron acoustic mode is unstable inside the electron beam but damped outside the electron beam. Simulations of the electron acoustic instability for a finite-size beam system are carried out with a particle-in-cell code to investigate the heating phenomena associated with the instability and the width of the heating region. The simulations show that the finite-size electron beam radiates electrostatic electron acoustic waves. The decay length of the electron acoustic waves outside the beam in the simulation agrees with the spatial decay length derived from the linear dispersion equation

  1. Electron conductance in curved quantum structures

    DEFF Research Database (Denmark)

    Willatzen, Morten; Gravesen, Jens

    2010-01-01

    is computationally fast and provides direct (geometrical) parameter insight as regards the determination of the electron transmission coefficient. We present, as a case study, calculations of the electron conductivity of a helically shaped quantum-wire structure and discuss the influence of the quantum......A differential-geometry analysis is employed to investigate the transmission of electrons through a curved quantum-wire structure. Although the problem is a three-dimensional spatial problem, the Schrodinger equation can be separated into three general coordinates. Hence, the proposed method...

  2. Teaching Behavioral Modeling and Simulation Techniques for Power Electronics Courses

    Science.gov (United States)

    Abramovitz, A.

    2011-01-01

    This paper suggests a pedagogical approach to teaching the subject of behavioral modeling of switch-mode power electronics systems through simulation by general-purpose electronic circuit simulators. The methodology is oriented toward electrical engineering (EE) students at the undergraduate level, enrolled in courses such as "Power…

  3. Structured building model reduction toward parallel simulation

    Energy Technology Data Exchange (ETDEWEB)

    Dobbs, Justin R. [Cornell University; Hencey, Brondon M. [Cornell University

    2013-08-26

    Building energy model reduction exchanges accuracy for improved simulation speed by reducing the number of dynamical equations. Parallel computing aims to improve simulation times without loss of accuracy but is poorly utilized by contemporary simulators and is inherently limited by inter-processor communication. This paper bridges these disparate techniques to implement efficient parallel building thermal simulation. We begin with a survey of three structured reduction approaches that compares their performance to a leading unstructured method. We then use structured model reduction to find thermal clusters in the building energy model and allocate processing resources. Experimental results demonstrate faster simulation and low error without any interprocessor communication.

  4. Overview of nuclear structure with electrons

    International Nuclear Information System (INIS)

    Geesaman, D. F.

    1999-01-01

    Following a broad summary of the author's view of nuclear structure in 1974, he will discuss the key elements they have learned in the past 25 years from the research at the M.I.T. Bates Linear Accelerator center and its sister electron accelerator laboratories. Electron scattering has provided the essential measurements for most of the progress. The future is bright for nuclear structure research as their ability to realistically calculate nuclear structure observables has dramatically advanced and they are increasingly able to incorporate an understanding of quantum chromodynamics into their picture of the nucleus

  5. SPMHD simulations of structure formation

    Science.gov (United States)

    Barnes, David J.; On, Alvina Y. L.; Wu, Kinwah; Kawata, Daisuke

    2018-05-01

    The intracluster medium of galaxy clusters is permeated by μ {G} magnetic fields. Observations with current and future facilities have the potential to illuminate the role of these magnetic fields play in the astrophysical processes of galaxy clusters. To obtain a greater understanding of how the initial seed fields evolve to the magnetic fields in the intracluster medium requires magnetohydrodynamic simulations. We critically assess the current smoothed particle magnetohydrodynamic (SPMHD) schemes, especially highlighting the impact of a hyperbolic divergence cleaning scheme and artificial resistivity switch on the magnetic field evolution in cosmological simulations of the formation of a galaxy cluster using the N-body/SPMHD code GCMHD++. The impact and performance of the cleaning scheme and two different schemes for the artificial resistivity switch is demonstrated via idealized test cases and cosmological simulations. We demonstrate that the hyperbolic divergence cleaning scheme is effective at suppressing the growth of the numerical divergence error of the magnetic field and should be applied to any SPMHD simulation. Although the artificial resistivity is important in the strong field regime, it can suppress the growth of the magnetic field in the weak field regime, such as galaxy clusters. With sufficient resolution, simulations with divergence cleaning can reproduce observed magnetic fields. We conclude that the cleaning scheme alone is sufficient for galaxy cluster simulations, but our results indicate that the SPMHD scheme must be carefully chosen depending on the regime of the magnetic field.

  6. Electron-cloud measurements and simulations for the APS

    International Nuclear Information System (INIS)

    Furman, M.A.; Pivi, M.; Harkay, K.C.; Rosenberg, R.A.

    2001-01-01

    We compare experimental results with simulations of the electron cloud effect induced by a positron beam at the APS synchrotron light source at ANL, where the electron cloud effect has been observed and measured with dedicated probes. We find good agreement between simulations and measurements for reasonable values of certain secondary electron yield (SEY) parameters, most of which were extracted from recent bench measurements at SLAC

  7. Simulation study on avoiding runaway electron generation by magnetic perturbations

    International Nuclear Information System (INIS)

    Tokuda, S.; Yoshino, R.; Matsumoto, T.; Hudson, S.R.; Kawano, Y.; Takizuka, T.

    2001-01-01

    Simulations have demonstrated that magnetic islands having the widths expected on the major disruption cause the collisionless loss of the relativistic electrons, and that the resultant loss rate is high enough to avoid or to suppress the runaway generation. It is because, for the magnetic fluctuations in the disruption, the loss of the electron confinement due to the breakdown of the toroidal momentum conservation overwhelms the runaway electron confinement due to the phase-averaging effect of relativistic electrons. Simulation results agree closely with recent experiments on fast plasma shutdown, showing that it is possible to prevent the generation of runaway electrons. (author)

  8. Simulation of the electron cloud density in BEPC II

    International Nuclear Information System (INIS)

    Liu Yudong; Guo Zhiyuan; Wang Jiuqing

    2004-01-01

    Electron Cloud Instability (ECI) may take place in positron storage ring when the machine is operated with multi-bunch positron beam. According to the actual shape of the vacuum chamber in the BEPC II, a program has been developed. With the code, authors can calculate the electron density in the chamber with different length of antechamber and the different secondary electron yield respectively. By the simulation, the possibility to put clearing electrodes in the chamber to reduce the electron density in the central region of the chamber is investigated. The simulation provides meaningful and important results for the BEPC II project and electron cloud instability research

  9. Tuning the pure monoclinic phase of WO3 and WO3-Ag nanostructures for non-enzymatic glucose sensing application with theoretical insight from electronic structure simulations

    Science.gov (United States)

    Ponnusamy, Rajeswari; Gangan, Abhijeet; Chakraborty, Brahmananda; Sekhar Rout, Chandra

    2018-01-01

    Here, we report the controlled hydrothermal synthesis and tuning of the pure monoclinic phase of WO3 and WO3-Ag nanostructures. Comparative electrochemical nonenzymatic glucose sensing properties of WO3 and WO3-Ag were investigated by cyclic voltammetry and chronoamperometric tests. We observed enhanced glucose sensing performance of WO3-Ag porous spheres as compared to bare WO3 nanoslabs. The sensitivity of the pure WO3 nanoslabs is 11.1 μA μM-1 cm-2 whereas WO3-Ag porous spheres exhibit sensitivity of 23.3 μA μM-1 cm-2. The WO3-Ag porous spheres exhibited a good linear range (5-375 μM) with excellent anti-interference property. Our experimental observations are qualitatively supported by density functional theory simulations through investigation of bonding and charge transfer mechanism of glucose on WO3 and Ag doped WO3. As the binding energy of glucose is more on the Ag doped WO3 (100) surface compared to the bare WO3 (100) surface and the Ag doped WO3 (100) surface becomes more conducting due to enhancement of density of states near the Fermi level, we can infer that Ag doped WO3 exhibits a better charge transfer media compared to bare WO3 resulting in enhanced glucose sensitivity in consistency with our experimental data.

  10. Effective in silico prediction of new oxazolidinone antibiotics: force field simulations of the antibiotic–ribosome complex supervised by experiment and electronic structure methods

    Directory of Open Access Journals (Sweden)

    Jörg Grunenberg

    2016-03-01

    Full Text Available We propose several new and promising antibacterial agents for the treatment of serious Gram-positive infections. Our predictions rely on force field simulations, supervised by first principle calculations and available experimental data. Different force fields were tested in order to reproduce linezolid's conformational space in terms of a the isolated and b the ribosomal bound state. In a first step, an all-atom model of the bacterial ribosome consisting of nearly 1600 atoms was constructed and evaluated. The conformational space of 30 different ribosomal/oxazolidinone complexes was scanned by stochastic methods, followed by an evaluation of their enthalpic penalties or rewards and the mechanical strengths of the relevant hydrogen bonds (relaxed force constants; compliance constants. The protocol was able to reproduce the experimentally known enantioselectivity favoring the S-enantiomer. In a second step, the experimentally known MIC values of eight linezolid analogues were used in order to crosscheck the robustness of our model. In a final step, this benchmarking led to the prediction of several new and promising lead compounds. Synthesis and biological evaluation of the new compounds are on the way.

  11. Electronic Structure of Eu6C60

    Institute of Scientific and Technical Information of China (English)

    WANG Xiao-Xiong; LI Hong-Nian; XU Ya-Bo; WANG Peng; ZHANG Wen-Hua; XU Fa-Qiang

    2009-01-01

    We study the valence band of Eu-intercalated C60 by synchrotron radiation photoelectron spectroscopy to un-derstand the ferromagnetism (FM) and the giant magnetoresistance (GMR) of Eu6C60. The results reveal the semiconducting property and the remarkable 5d6s-π hybridization. Eu-C60 bonding has both ionic and covalent contributions. No more than half the 5d6s electrons transfer from Eu to the LUMO derived band of C60, and the LUMO+1 derived band is not filled. The remaining valence electrons of Eu, together with some π (LUMO, HOMO and HOMO-1) electrons, constitute the covalent bond. The electronic structure implies that the magnetic coupling in Eu6C60 should be through the intra-atomic f-sd exchange and the medium of the π electrons. The possibility of the GMR being tunnelling magnetoresistance is ruled out.

  12. The Electron Transport Chain: An Interactive Simulation

    Science.gov (United States)

    Romero, Chris; Choun, James

    2014-01-01

    This activity provides students an interactive demonstration of the electron transport chain and chemiosmosis during aerobic respiration. Students use simple, everyday objects as hydrogen ions and electrons and play the roles of the various proteins embedded in the inner mitochondrial membrane to show how this specific process in cellular…

  13. A combined molecular dynamics simulation and quantum mechanics study on mercaptopurine interaction with the cucurbit [6,7] urils: Analysis of electronic structure.

    Science.gov (United States)

    Zaboli, Maryam; Raissi, Heidar

    2018-01-05

    In the current study, the probability of complex formation between mercaptopurine drug with cucurbit[6]urils and cucurbit[7]urils has been investigated. The calculations for geometry optimization of complexes have been carried out by means of DFT (B3LYP), DFT-D (B3LYP-D) and M06-2X methods. The Atoms In Molecules (AIM), Natural Bond Orbital (NBO), NMR, the density of states (DOSs) and frontier molecular orbital (MO) analyses have been done on the inclusion complexes. In addition, the UV-Vis spectra of the first eight states have been obtained by CAM-B3LYP/TD-DFT calculation. The obtained results of the complexation process reveal that CB[7]-DRG complexes are more favorable than that of CB[6]-DRG interactions. Furthermore, our theoretical results show that configurations III and I are the most stable configurations related to the CB[6]/DRG and CB[7]/DRG interactions, respectively. The positive ∇ 2 ρ (r) and HC values at the bond critical points indicate that exist the weak H-bonds between CB[6] and CB[7] with H atoms of the drug molecule. The obtained negative binding energy values of CB[7]-DRG interaction in solution phase show the stability of these complexes in the aqueous medium. Also, all of the observed parameters of molecular dynamics simulation such as the number of contacts, hydrogen bonding, center-of-mass distance and van der Waals energy values confirm the encapsulation of mercaptopurine molecule inside the cucurbit[7]urils cavity at about 3.2ns. Copyright © 2017 Elsevier B.V. All rights reserved.

  14. A combined molecular dynamics simulation and quantum mechanics study on mercaptopurine interaction with the cucurbit [6,7] urils: Analysis of electronic structure

    Science.gov (United States)

    Zaboli, Maryam; Raissi, Heidar

    2018-01-01

    In the current study, the probability of complex formation between mercaptopurine drug with cucurbit[6]urils and cucurbit[7]urils has been investigated. The calculations for geometry optimization of complexes have been carried out by means of DFT (B3LYP), DFT-D (B3LYP-D) and M06-2X methods. The Atoms In Molecules (AIM), Natural Bond Orbital (NBO), NMR, the density of states (DOSs) and frontier molecular orbital (MO) analyses have been done on the inclusion complexes. In addition, the UV-Vis spectra of the first eight states have been obtained by CAM-B3LYP/TD-DFT calculation. The obtained results of the complexation process reveal that CB[7]-DRG complexes are more favorable than that of CB[6]-DRG interactions. Furthermore, our theoretical results show that configurations III and I are the most stable configurations related to the CB[6]/DRG and CB[7]/DRG interactions, respectively. The positive ∇2ρ(r) and HC values at the bond critical points indicate that exist the weak H-bonds between CB[6] and CB[7] with H atoms of the drug molecule. The obtained negative binding energy values of CB[7]-DRG interaction in solution phase show the stability of these complexes in the aqueous medium. Also, all of the observed parameters of molecular dynamics simulation such as the number of contacts, hydrogen bonding, center-of-mass distance and van der Waals energy values confirm the encapsulation of mercaptopurine molecule inside the cucurbit[7]urils cavity at about 3.2 ns.

  15. Atomic and electronic structures of novel silicon surface structures

    Energy Technology Data Exchange (ETDEWEB)

    Terry, J.H. Jr.

    1997-03-01

    The modification of silicon surfaces is presently of great interest to the semiconductor device community. Three distinct areas are the subject of inquiry: first, modification of the silicon electronic structure; second, passivation of the silicon surface; and third, functionalization of the silicon surface. It is believed that surface modification of these types will lead to useful electronic devices by pairing these modified surfaces with traditional silicon device technology. Therefore, silicon wafers with modified electronic structure (light-emitting porous silicon), passivated surfaces (H-Si(111), Cl-Si(111), Alkyl-Si(111)), and functionalized surfaces (Alkyl-Si(111)) have been studied in order to determine the fundamental properties of surface geometry and electronic structure using synchrotron radiation-based techniques.

  16. Structural changes induced by electron irradiation

    International Nuclear Information System (INIS)

    Koike, J.; Pedraza, D.F.

    1993-01-01

    Highly oriented pyrolytic graphite was irradiated at room temperature with 300 kV electrons. Transmission electron microscopy and electron energy loss spectroscopy were employed to study the structural changes produced by irradiation. The occurrence of a continuous ring intensity in the selected area diffraction (SAD) pattern obtained on a specimen irradiated with the electron beam parallel to the c-crystallographic axis indicated that microstructural changes had occurred. However, from the SAD pattern obtained for the specimens tilted relative to the irradiation direction, it was found that up to a fluence of 1.1x10 27 e/m 2 graphite remained crystalline. An SAD pattern of a specimen irradiated with the electron beam perpendicular to the c-axis confirmed the persistence of crystalline order. High resolution electron microscopy showed that ordering along the c-axis direction remained. A density reduction of 8.9% due to irradiation was determined from the plasmon frequency shift. A qualitative model is proposed to explain these observations. A new determination of the threshold displacement energy, Ed, of carbon atoms in graphite was done by examining the appearance of a continuous ring in the SAD pattern at various electron energies. A value of 30 eV was obtained whether the incident electron beam was parallel or perpendicular to the c-axis, demonstrating that Ed is independent of the displacement direction

  17. Structural stability and electronic structure of YCu ductile ...

    African Journals Online (AJOL)

    We investigate the structural, elastic and electronic properties of cubic YCu intermetallic compound. Which crystallize in the CsCl- B2 type structure, the investigated using the first principle full potential linearized augmented plane wave method (FP-LAPW) within density functional Theory (DFT). We used generalized ...

  18. Geant4-DNA simulation of electron slowing-down spectra in liquid water

    Energy Technology Data Exchange (ETDEWEB)

    Incerti, S., E-mail: sebastien.incerti@tdt.edu.vn [Division of Nuclear Physics, Ton Duc Thang University, Tan Phong Ward, District 7, Ho Chi Minh City (Viet Nam); Faculty of Applied Sciences, Ton Duc Thang University, Tan Phong Ward, District 7, Ho Chi Minh City (Viet Nam); Univ. Bordeaux, CENBG, UMR 5797, F-33170, Gradignan (France); CNRS, IN2P3, CENBG, UMR 5797, F-33170 Gradignan (France); Kyriakou, I. [Medical Physics Laboratory, University of Ioannina Medical School, 45110 Ioannina (Greece); Tran, H.N. [Division of Nuclear Physics, Ton Duc Thang University, Tan Phong Ward, District 7, Ho Chi Minh City (Viet Nam); Faculty of Applied Sciences, Ton Duc Thang University, Tan Phong Ward, District 7, Ho Chi Minh City (Viet Nam)

    2017-04-15

    This work presents the simulation of monoenergetic electron slowing-down spectra in liquid water by the Geant4-DNA extension of the Geant4 Monte Carlo toolkit (release 10.2p01). These spectra are simulated for several incident energies using the most recent Geant4-DNA physics models, and they are compared to literature data. The influence of Auger electron production is discussed. For the first time, a dedicated Geant4-DNA example allowing such simulations is described and is provided to Geant4 users, allowing further verification of Geant4-DNA track structure simulation capabilities.

  19. Particle-in-cell Simulations with Kinetic Electrons

    International Nuclear Information System (INIS)

    Lewandowski, J.L.V.

    2004-01-01

    A new scheme, based on an exact separation between adiabatic and nonadiabatic electron responses, for particle-in-cell (PIC) simulations of drift-type modes is presented. The (linear and nonlinear) elliptic equations for the scalar fields are solved using a multi-grid solver. The new scheme yields linear growth rates in excellent agreement with theory and it is shown to conserve energy well into the nonlinear regime. It is also demonstrated that simulations with few electrons are reliable and accurate, suggesting that large-scale, PIC simulations with electron dynamics in toroidal geometry (e.g., tokamaks and stellarators plasmas) are within reach of present-day massively parallel supercomputers

  20. PIC simulation of the electron-ion collision effects on suprathermal electrons

    International Nuclear Information System (INIS)

    Wu Yanqing; Han Shensheng

    2000-01-01

    The generation and transportation of suprathermal electrons are important to both traditional ICF scheme and 'Fast Ignition' scheme. The author discusses the effects of electron-ion collision on the generation and transportation of the suprathermal electrons by parametric instability. It indicates that the weak electron-ion term in the PIC simulation results in the enhancement of the collisional absorption and increase of the hot electron temperature and reduction in the maximum electrostatic field amplitude while wave breaking. Therefore the energy and distribution of the suprathermal electrons are changed. They are distributed more close to the phase velocity of the electrostatic wave than the case without electron-ion collision term. The electron-ion collision enhances the self-consistent field and impedes the suprathermal electron transportation. These factors also reduce the suprathermal electron energy. In addition, the authors discuss the effect of initial condition on PIC simulation to ensure that the results are correct

  1. 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.

  2. Resistorless Electronically Tunable Grounded Inductance Simulator Design

    OpenAIRE

    Herencsár, Norbert; Kartci, Aslihan

    2017-01-01

    A new realization of grounded lossless positive inductance simulator (PIS) using simple inverting voltage buffer and unity-gain current follower/inverter (CF±) is reported. Considering the input intrinsic resistance of CF± as useful active parameter, the proposed PIS can be considered as resistorless circuit and it only employs in total 16 Metal-Oxide-Semiconductor (MOS) transistors and a grounded capacitor. The resulting equivalent inductance value of the proposed simulator can be adjusted v...

  3. Electron cloud effects: codes and simulations at KEK

    International Nuclear Information System (INIS)

    Ohmi, K

    2013-01-01

    Electron cloud effects had been studied at KEK-Photon Factory since 1995. e-p instability had been studied in proton rings since 1965 in BINP, ISR and PSR. Study of electron cloud effects with the present style, which was based on numerical simulations, started at 1995 in positron storage rings. The instability observed in KEKPF gave a strong impact to B factories, KEKB and PEPII, which were final stage of their design in those days. History of cure for electron cloud instability overlapped the progress of luminosity performance in KEKB. The studies on electron cloud codes and simulations in KEK are presented. (author)

  4. Electron acoustic nonlinear structures in planetary magnetospheres

    Science.gov (United States)

    Shah, K. H.; Qureshi, M. N. S.; Masood, W.; Shah, H. A.

    2018-04-01

    In this paper, we have studied linear and nonlinear propagation of electron acoustic waves (EAWs) comprising cold and hot populations in which the ions form the neutralizing background. The hot electrons have been assumed to follow the generalized ( r , q ) distribution which has the advantage that it mimics most of the distribution functions observed in space plasmas. Interestingly, it has been found that unlike Maxwellian and kappa distributions, the electron acoustic waves admit not only rarefactive structures but also allow the formation of compressive solitary structures for generalized ( r , q ) distribution. It has been found that the flatness parameter r , tail parameter q , and the nonlinear propagation velocity u affect the propagation characteristics of nonlinear EAWs. Using the plasmas parameters, typically found in Saturn's magnetosphere and the Earth's auroral region, where two populations of electrons and electron acoustic solitary waves (EASWs) have been observed, we have given an estimate of the scale lengths over which these nonlinear waves are expected to form and how the size of these structures would vary with the change in the shape of the distribution function and with the change of the plasma parameters.

  5. Atomic and electronic structure of exfoliated black phosphorus

    International Nuclear Information System (INIS)

    Wu, Ryan J.; Topsakal, Mehmet; Jeong, Jong Seok; Wentzcovitch, Renata M.; Mkhoyan, K. Andre; Low, Tony; Robbins, Matthew C.; Haratipour, Nazila; Koester, Steven J.

    2015-01-01

    Black phosphorus, a layered two-dimensional crystal with tunable electronic properties and high hole mobility, is quickly emerging as a promising candidate for future electronic and photonic devices. Although theoretical studies using ab initio calculations have tried to predict its atomic and electronic structure, uncertainty in its fundamental properties due to a lack of clear experimental evidence continues to stymie our full understanding and application of this novel material. In this work, aberration-corrected scanning transmission electron microscopy and ab initio calculations are used to study the crystal structure of few-layer black phosphorus. Directly interpretable annular dark-field images provide a three-dimensional atomic-resolution view of this layered material in which its stacking order and all three lattice parameters can be unambiguously identified. In addition, electron energy-loss spectroscopy (EELS) is used to measure the conduction band density of states of black phosphorus, which agrees well with the results of density functional theory calculations performed for the experimentally determined crystal. Furthermore, experimental EELS measurements of interband transitions and surface plasmon excitations are also consistent with simulated results. Finally, the effects of oxidation on both the atomic and electronic structure of black phosphorus are analyzed to explain observed device degradation. The transformation of black phosphorus into amorphous PO 3 or H 3 PO 3 during oxidation may ultimately be responsible for the degradation of devices exposed to atmosphere over time

  6. Atomic and electronic structure of exfoliated black phosphorus

    Energy Technology Data Exchange (ETDEWEB)

    Wu, Ryan J.; Topsakal, Mehmet; Jeong, Jong Seok; Wentzcovitch, Renata M.; Mkhoyan, K. Andre, E-mail: mkhoyan@umn.edu [Department of Chemical Engineering and Materials Science, University of Minnesota, Minneapolis, Minnesota 55455 (United States); Low, Tony; Robbins, Matthew C.; Haratipour, Nazila; Koester, Steven J. [Department of Electrical and Computer Engineering, University of Minnesota, Minneapolis, Minnesota 55455 (United States)

    2015-11-15

    Black phosphorus, a layered two-dimensional crystal with tunable electronic properties and high hole mobility, is quickly emerging as a promising candidate for future electronic and photonic devices. Although theoretical studies using ab initio calculations have tried to predict its atomic and electronic structure, uncertainty in its fundamental properties due to a lack of clear experimental evidence continues to stymie our full understanding and application of this novel material. In this work, aberration-corrected scanning transmission electron microscopy and ab initio calculations are used to study the crystal structure of few-layer black phosphorus. Directly interpretable annular dark-field images provide a three-dimensional atomic-resolution view of this layered material in which its stacking order and all three lattice parameters can be unambiguously identified. In addition, electron energy-loss spectroscopy (EELS) is used to measure the conduction band density of states of black phosphorus, which agrees well with the results of density functional theory calculations performed for the experimentally determined crystal. Furthermore, experimental EELS measurements of interband transitions and surface plasmon excitations are also consistent with simulated results. Finally, the effects of oxidation on both the atomic and electronic structure of black phosphorus are analyzed to explain observed device degradation. The transformation of black phosphorus into amorphous PO{sub 3} or H{sub 3}PO{sub 3} during oxidation may ultimately be responsible for the degradation of devices exposed to atmosphere over time.

  7. Structure of conduction electrons on polysilanes

    Energy Technology Data Exchange (ETDEWEB)

    Ichikawa, Tsuneki [Hokkaido Univ., Sapporo (Japan); Kumagai, Jun

    1998-10-01

    The orbital structures of conduction electrons on permethylated oligosilane, Si{sub 2n}(CH{sub 3}){sub 2n+2}(n = 2 - 8), and poly(cyclohexylmethylsilane) have been determined by the electron spin-echo envelope modulation signals of the radical anions of these silanes in a deuterated rigid matrix at 77 K. The conduction electron on permethylated oligosilane is delocalized over the entire main chain, whereas that on poly(cyclohexylmethylsilane) is localized on a part of the main chain composed of about six Si atoms. Quantum-chemical calculations suggest that Anderson localization due to fluctuation of {sigma} conjugation by conformational disorder of the main chain is responsible for the localization of both the conduction electron and the hole. (author)

  8. PGOPHER: A program for simulating rotational, vibrational and electronic spectra

    Science.gov (United States)

    Western, Colin M.

    2017-01-01

    The PGOPHER program is a general purpose program for simulating and fitting molecular spectra, particularly the rotational structure. The current version can handle linear molecules, symmetric tops and asymmetric tops and many possible transitions, both allowed and forbidden, including multiphoton and Raman spectra in addition to the common electric dipole absorptions. Many different interactions can be included in the calculation, including those arising from electron and nuclear spin, and external electric and magnetic fields. Multiple states and interactions between them can also be accounted for, limited only by available memory. Fitting of experimental data can be to line positions (in many common formats), intensities or band contours and the parameters determined can be level populations as well as rotational constants. PGOPHER is provided with a powerful and flexible graphical user interface to simplify many of the tasks required in simulating, understanding and fitting molecular spectra, including Fortrat diagrams and energy level plots in addition to overlaying experimental and simulated spectra. The program is open source, and can be compiled with open source tools. This paper provides a formal description of the operation of version 9.1.

  9. Electronic structure of MgB2

    Indian Academy of Sciences (India)

    Abstract. Results of ab initio electronic structure calculations on the compound MgB2 using the. FPLAPW method employing GGA for the exchange-correlation energy are presented. Total energy minimization enables us to estimate the equilibrium volume, c/a ratio and the bulk modulus, all of which are in excellent ...

  10. Electronic structure of Fe-based superconductors

    Indian Academy of Sciences (India)

    Abstract. Fe-based superconductors have drawn much attention during the last decade due to the presence of superconductivity in materials containing the magnetic element, Fe, and the coexistence of superconductivity and magnetism. Extensive study of the electronic structure of these systems suggested the dominant ...

  11. Electronic structure of Fe-based superconductors

    Indian Academy of Sciences (India)

    2015-05-29

    May 29, 2015 ... Fe-based superconductors have drawn much attention during the last decade due to the presence of superconductivity in materials containing the magnetic element, Fe, and the coexistence of superconductivity and magnetism. Extensive study of the electronic structure of these systems suggested the ...

  12. Electronic structure of MgB 2

    Indian Academy of Sciences (India)

    Results of ab initio electronic structure calculations on the compound MgB2 using the FPLAPW method employing GGA for the exchange-correlation energy are presented. Total energy minimization enables us to estimate the equilibrium volume, / ratio and the bulk modulus, all of which are in excellent agreement with ...

  13. The electronic structure of antiferromagnetic chromium

    DEFF Research Database (Denmark)

    Skriver, Hans Lomholt

    1981-01-01

    The author has used the local spin density formalism to perform self-consistent calculations of the electronic structure of chromium in the non-magnetic and commensurate antiferromagnetic phases, as a function of the lattice parameter. A change of a few per cent in the atomic radius brings...

  14. EGS4, Electron Photon Shower Simulation by Monte-Carlo

    International Nuclear Information System (INIS)

    1998-01-01

    1 - Description of program or function: The EGS code system is one of a chain of three codes designed to solve the electromagnetic shower problem by Monte Carlo simulation. This chain makes possible simulation of almost any electron-photon transport problem conceivable. The structure of the system, with its global features, modular form, and structured programming, is readily adaptable to virtually any interfacing scheme that is desired on the part of the user. EGS4 is a package of subroutines plus block data with a flexible user interface. This allows for greater flexibility without requiring the user to be overly familiar with the internal details of the code. Combining this with the macro facility capabilities of the Mortran3 language, this reduces the likelihood that user edits will introduce bugs into the code. EGS4 uses material cross section and branching ratio data created and fit by the companion code, PEGS4. EGS4 allows for the implementation of importance sampling and other variance reduction techniques such as leading particle biasing, splitting, path length biasing, Russian roulette, etc. 2 - Method of solution: EGS employs the Monte Carlo method of solution. It allows all of the fundamental processes to be included and arbitrary geometries can be treated, also. Other minor processes, such as photoneutron production, can be added as a further generalization. Since showers develop randomly according to the quantum laws of probability, each shower is different. We again are led to the Monte Carlo method. 3 - Restrictions on the complexity of the problem: None noted

  15. New Temperature-Insensitive Electronically-Tunable Grounded Capacitor Simulator

    OpenAIRE

    Abuelma'atti, Muhammad Taher; Khan, Muhammad Haroon

    1996-01-01

    A new circuit for simulating a grounded capacitor is presented. The circuit uses one operationalamplifier (OA), three operational-transconductance amplifiers (OTAs), and one capacitor. The realized capacitor is temperature-insensitive and electronically tunable. Experimental results are included.

  16. Electronic structure and electron dynamics at Si(100)

    Energy Technology Data Exchange (ETDEWEB)

    Weinelt, M. [Universitaet Erlangen-Nuernberg, Lehrstuhl fuer Festkoerperphysik, Erlangen (Germany); Max-Born-Institut, Berlin (Germany); Kutschera, M.; Schmidt, R.; Orth, C.; Fauster, T. [Universitaet Erlangen-Nuernberg, Lehrstuhl fuer Festkoerperphysik, Erlangen (Germany); Rohlfing, M. [International University Bremen, School of Engineering and Science, P.O. Box 750 561, Bremen (Germany)

    2005-02-01

    The electronic structure and electron dynamics at a Si(100) surface is studied by two-photon photoemission (2PPE). At 90 K the occupied D{sub up} dangling-bond state is located 150{+-}50 meV below the valence-band maximum (VBM) at the center of the surface Brillouin zone anti {gamma} and exhibits an effective hole mass of (0.5{+-}0.15)m{sub e}. The unoccupied D{sub down} band has a local minimum at anti {gamma} at 650{+-}50 meV above the VBM and shows strong dispersion along the dimer rows of the c(4 x 2) reconstructed surface. At 300 K the D{sub down} position shifts comparable to the Si conduction-band minimum by 40 meV to lower energies but the dispersion of the dangling-bond states is independent of temperature. The surface band bending for p-doped silicon is less than 30 meV, while acceptor-type defects cause significant and preparation-dependent band bending on n-doped samples. 2PPE spectra of Si(100) are dominated by interband transitions between the occupied and unoccupied surface states and emission out of transiently and permanently charged surface defects. Including electron-hole interaction in many-body calculations of the quasi-particle band structure leads us to assign a dangling-bond split-off state to a quasi-one-dimensional surface exciton with a binding energy of 130 meV. Electrons resonantly excited to the unoccupied D{sub down} dangling-bond band with an excess energy of about 350 meV need 1.5{+-}0.2 ps to scatter via phonon emission to the band bottom at anti {gamma} and relax within 5 ps with an excited hole in the occupied surface band to form an exciton living for nanoseconds. (orig.)

  17. Electron Holography Image Simulation of Nanoparticles

    NARCIS (Netherlands)

    Keimpema, K.; Raedt, H. De; Hosson, J.Th.M. De

    We discuss a real-space and a Fourier-space technique to compute numerically, the phase images observed by electron holography of nanoscale particles. An assessment of the applicability and accuracy of these techniques is made by calculating numerical results for simple geometries for which

  18. Electron-cloud simulation results for the PSR and SNS

    International Nuclear Information System (INIS)

    Pivi, M.; Furman, M.A.

    2002-01-01

    We present recent simulation results for the main features of the electron cloud in the storage ring of the Spallation Neutron Source (SNS) at Oak Ridge, and updated results for the Proton Storage Ring (PSR) at Los Alamos. In particular, a complete refined model for the secondary emission process including the so called true secondary, rediffused and backscattered electrons has been included in the simulation code

  19. Diamond surface: atomic and electronic structure

    International Nuclear Information System (INIS)

    Pate, B.B.

    1984-01-01

    Experimental studies of the diamond surface (with primary emphasis on the (111) surface) are presented. Aspects of the diamond surface which are addressed include (1) the electronic structure, (2) the atomic structure, and (3) the effect of termination of the lattice by foreign atoms. Limited studies of graphite are discussed for comparison with the diamond results. Experimental results from valence band and core level photoemission spectroscopy (PES), Auger electron spectroscopy (AES), low energy electron diffraction (LEED), and carbon 1s near edge x-ray absorption fine structure (NEXAFS) spectroscopy (both the total electron yield (TEY) and Auger electron yield (AEY) techniques) are used to study and characterize both the clean and hydrogenated surface. In addition, the interaction of hydrogen with the diamond surface is examined using results from vibrational high resolution low energy electron loss spectroscopy (in collaboration with Waclawski, Pierce, Swanson, and Celotta at the National Bureau of Standards) and photon stimulated ion desorption (PSID) yield at photon energies near the carbon k-edge (hv greater than or equal to 280 eV). Both EELS and PSID verify that the mechanically polished 1 x 1 surface is hydrogen terminated and also that the reconstructed surface is hydrogen free. The (111) 2 x 2/2 x 1 reconstructed surface is obtained from the hydrogenated (111) 1 x 1:H surface by annealing to approx. = 1000 0 C. We observe occupied intrinsic surface states and a surface chemical shift (0.95 +- 0.1 eV) to lower binding energy of the carbon 1s level on the hydrogen-free reconstructed surface. Atomic hydrogen is found to be reactive with the reconstructed surface, while molecular hydrogen is relatively inert. Exposure of the reconstructed surface to atomic hydrogen results in chemisorption of hydrogen and removal of the intrinsic surface state emission in and near the band gap region

  20. Electronic structure and electron momentum density in TiSi

    Energy Technology Data Exchange (ETDEWEB)

    Ghaleb, A.M. [Department of Physics, College of Science, University of Kirkuk, Kirkuk (Iraq); Mohammad, F.M. [Department of Physics, College of Science, University of Tikreet, Tikreet (Iraq); Sahariya, Jagrati [Department of Physics, University College of Science, M.L. Sukhadia University, Udaipur 313001, Rajasthan (India); Sharma, Mukesh [Physics Division, Forensic Science Laboratory, Jaipur, Rajasthan (India); Ahuja, B.L., E-mail: blahuja@yahoo.com [Department of Physics, University College of Science, M.L. Sukhadia University, Udaipur 313001, Rajasthan (India)

    2013-03-01

    We report the electron momentum density in titanium monosilicide using {sup 241}Am Compton spectrometer. Experimental Compton profile has been compared with the theoretical profiles computed using linear combination of atomic orbitals (LCAO). The energy bands, density of states and Fermi surface structures of TiSi are reported using the LCAO and the full potential linearized augmented plane wave methods. Theoretical anisotropies in directional Compton profiles are interpreted in terms of energy bands. To confirm the conducting behavior, we also report the real space analysis of experimental Compton profile of TiSi.

  1. The portability of the "Electronics Workbench" simulation software to China

    NARCIS (Netherlands)

    Collis, Betty; Zhi-Cheng, Dong

    1993-01-01

    This article discusses the portability of the Canadian-made simulation software package, "Electronic Workbench" package (EWB) to China. As part of a larger project investigating the portability of various educational software packages, the EWB package was used in electronics instruction in China and

  2. Photonic band gap structure simulator

    Science.gov (United States)

    Chen, Chiping; Shapiro, Michael A.; Smirnova, Evgenya I.; Temkin, Richard J.; Sirigiri, Jagadishwar R.

    2006-10-03

    A system and method for designing photonic band gap structures. The system and method provide a user with the capability to produce a model of a two-dimensional array of conductors corresponding to a unit cell. The model involves a linear equation. Boundary conditions representative of conditions at the boundary of the unit cell are applied to a solution of the Helmholtz equation defined for the unit cell. The linear equation can be approximated by a Hermitian matrix. An eigenvalue of the Helmholtz equation is calculated. One computation approach involves calculating finite differences. The model can include a symmetry element, such as a center of inversion, a rotation axis, and a mirror plane. A graphical user interface is provided for the user's convenience. A display is provided to display to a user the calculated eigenvalue, corresponding to a photonic energy level in the Brilloin zone of the unit cell.

  3. Simulation studies on stability of hot electron plasma

    International Nuclear Information System (INIS)

    Ohsawa, Yukiharu

    1985-01-01

    Stability of a hot electron plasma in an NBT(EBT)-like geometry is studied by using a 2-1/2 dimensional relativistic, electromagnetic particle code. For the low-frequency hot electron interchange mode, comparison of the simulation results with the analytical predictions of linear stability theory show fairly good agreement with the magnitude of the growth rates calculated without hot electron finite Larmor radius effects. Strong stabilizing effects by finite Larmor radius of the hot electrons are observed for short wavelength modes. As for the high-frequency hot electron interchange mode, there is a discrepancy between the simulation results and the theory. The high-frequency instability is not observed though a parameter regime is chosen in which the high-frequency hot electron interchange mode is theoretically predicted to grow. Strong cross-field diffusion in a poloidal direction of the hot electrons might explain the stability. Each particle has a magnetic drift velocity, and the speed of the magnetic drift is proportional to the kinetic energy of each particle. Hence, if the particles have high temperature, the spread of the magnetic drift velocity is large. This causes a strong cross-field diffusion of the hot electrons. In the simulation for this interchange mode, an enhanced temperature relaxation is observed between the hot and cold electrons although the theoretically predicted high frequency modes are stable. (Nogami, K.)

  4. 3D Printed structural electronics: embedding and connecting electronic components into freeform electronic devices

    NARCIS (Netherlands)

    Maalderink, H.H.H.; Bruning, F.B.J.; Schipper, M.M.R. de; Werff, J.J.J. van der; Germs, W.W.C.; Remmers, J.J.C.; Meinders, E.R.

    2018-01-01

    The need for personalised and smart products drives the development of structural electronics with mass-customisation capability. A number of challenges need to be overcome in order to address the potential of complete free form manufacturing of electronic devices. One key challenge is the

  5. 3D Printed structural electronics : embedding and connecting electronic components into freeform electronic devices

    NARCIS (Netherlands)

    Maalderink, H.H.; Bruning, F.B.J.; de Schipper, M.R.; van der Werff, J.J.; Germs, W.C.; Remmers, J.J.C.; Meinders, E.R.

    2018-01-01

    The need for personalised and smart products drives the development of structural electronics with mass-customisation capability. A number of challenges need to be overcome in order to address the potential of complete free form manufacturing of electronic devices. One key challenge is the

  6. Electronic structure of super heavy atoms revisited

    International Nuclear Information System (INIS)

    Gitman, D M; Levin, A D; Tyutin, I V; Voronov, B L

    2013-01-01

    The electronic structure of an atom with Z ⩽ Z c = 137 can be described by the Dirac equation with the Coulomb field of a point charge Ze. It was believed that the Dirac equation with Z > Z c poses difficulties because the formula for the lower energy level of the Dirac Hamiltonian formally gives imaginary eigenvalues. But a strict mathematical consideration shows that difficulties with the electronic spectrum for Z > Z c do not arise if the Dirac Hamiltonian is correctly defined as a self-adjoint operator. In this paper, we briefly summarize the main physical results of that consideration in a form suitable for physicists with some additional new details and numerical calculations of the electronic spectra. (comment)

  7. Electronic Structure of Strongly Correlated Materials

    CERN Document Server

    Anisimov, Vladimir

    2010-01-01

    Electronic structure and physical properties of strongly correlated materials containing elements with partially filled 3d, 4d, 4f and 5f electronic shells is analyzed by Dynamical Mean-Field Theory (DMFT). DMFT is the most universal and effective tool used for the theoretical investigation of electronic states with strong correlation effects. In the present book the basics of the method are given and its application to various material classes is shown. The book is aimed at a broad readership: theoretical physicists and experimentalists studying strongly correlated systems. It also serves as a handbook for students and all those who want to be acquainted with fast developing filed of condensed matter physics.

  8. Simulation model for electron irradiated IGZO thin film transistors

    Science.gov (United States)

    Dayananda, G. K.; Shantharama Rai, C.; Jayarama, A.; Kim, Hyun Jae

    2018-02-01

    An efficient drain current simulation model for the electron irradiation effect on the electrical parameters of amorphous In-Ga-Zn-O (IGZO) thin-film transistors is developed. The model is developed based on the specifications such as gate capacitance, channel length, channel width, flat band voltage etc. Electrical parameters of un-irradiated IGZO samples were simulated and compared with the experimental parameters and 1 kGy electron irradiated parameters. The effect of electron irradiation on the IGZO sample was analysed by developing a mathematical model.

  9. Ultrafast equilibration of excited electrons in dynamical simulations.

    Science.gov (United States)

    Lin, Zhibin; Allen, Roland E

    2009-12-02

    In our density-functional-based simulations of materials responding to femtosecond-scale laser pulses, we have observed a potentially useful phenomenon: the excited electrons automatically equilibrate to a Fermi-Dirac distribution within ∼100 fs, solely because of their coupling to the nuclear motion, even though the resulting electronic temperature is one to two orders of magnitude higher than the kinetic temperature defined by the nuclear motion. Microscopic simulations like these can then provide the separate electronic and kinetic temperatures, chemical potentials, pressures, and nonhydrostatic stresses as input for studies on larger lengths and timescales.

  10. Evaluation of structural reliability using simulation methods

    Directory of Open Access Journals (Sweden)

    Baballëku Markel

    2015-01-01

    Full Text Available Eurocode describes the 'index of reliability' as a measure of structural reliability, related to the 'probability of failure'. This paper is focused on the assessment of this index for a reinforced concrete bridge pier. It is rare to explicitly use reliability concepts for design of structures, but the problems of structural engineering are better known through them. Some of the main methods for the estimation of the probability of failure are the exact analytical integration, numerical integration, approximate analytical methods and simulation methods. Monte Carlo Simulation is used in this paper, because it offers a very good tool for the estimation of probability in multivariate functions. Complicated probability and statistics problems are solved through computer aided simulations of a large number of tests. The procedures of structural reliability assessment for the bridge pier and the comparison with the partial factor method of the Eurocodes have been demonstrated in this paper.

  11. Electronic band structures of binary skutterudites

    International Nuclear Information System (INIS)

    Khan, Banaras; Aliabad, H.A. Rahnamaye; Saifullah; Jalali-Asadabadi, S.; Khan, Imad; Ahmad, Iftikhar

    2015-01-01

    The electronic properties of complex binary skutterudites, MX 3 (M = Co, Rh, Ir; X = P, As, Sb) are explored, using various density functional theory (DFT) based theoretical approaches including Green's Function (GW) as well as regular and non-regular Tran Blaha modified Becke Jhonson (TB-mBJ) methods. The wide range of calculated bandgap values for each compound of this skutterudites family confirm that they are theoretically as challenging as their experimental studies. The computationally expensive GW method, which is generally assume to be efficient in the reproduction of the experimental bandgaps, is also not very successful in the calculation of bandgaps. In this article, the issue of the theoretical bandgaps of these compounds is resolved by reproducing the accurate experimental bandgaps, using the recently developed non-regular TB-mBJ approach, based on DFT. The effectiveness of this technique is due to the fact that a large volume of the binary skutterudite crystal is empty and hence quite large proportion of electrons lie outside of the atomic spheres, where unlike LDA and GGA which are poor in the treatment of these electrons, this technique properly treats these electrons and hence reproduces the clear electronic picture of these compounds. - Highlights: • Theoretical and experimental electronic band structures of binary skutterudites are reviewed. • The literature reveals that none of the existing theoretical results are consistent with the experiments. • GW, regular and non-regular TB-mBJ methods are used to reproduce the correct results. • The GW and regular TB-mBJ results are better than the available results in literature. • However, non-regular TB-mBJ reproduces the correct experimental band structures

  12. Electronic band structures of binary skutterudites

    Energy Technology Data Exchange (ETDEWEB)

    Khan, Banaras [Center for Computational Materials Science, University of Malakand, Chakdara (Pakistan); Department of Physics, University of Malakand, Chakdara (Pakistan); Aliabad, H.A. Rahnamaye [Department of Physics, Hakim Sabzevari University, Sabzevar (Iran, Islamic Republic of); Saifullah [Center for Computational Materials Science, University of Malakand, Chakdara (Pakistan); Department of Physics, University of Malakand, Chakdara (Pakistan); Jalali-Asadabadi, S. [Department of Physics, Faculty of Science, University of Isfahan (UI), 81744 Isfahan (Iran, Islamic Republic of); Khan, Imad [Center for Computational Materials Science, University of Malakand, Chakdara (Pakistan); Department of Physics, University of Malakand, Chakdara (Pakistan); Ahmad, Iftikhar, E-mail: ahma5532@gmail.com [Center for Computational Materials Science, University of Malakand, Chakdara (Pakistan); Department of Physics, University of Malakand, Chakdara (Pakistan)

    2015-10-25

    The electronic properties of complex binary skutterudites, MX{sub 3} (M = Co, Rh, Ir; X = P, As, Sb) are explored, using various density functional theory (DFT) based theoretical approaches including Green's Function (GW) as well as regular and non-regular Tran Blaha modified Becke Jhonson (TB-mBJ) methods. The wide range of calculated bandgap values for each compound of this skutterudites family confirm that they are theoretically as challenging as their experimental studies. The computationally expensive GW method, which is generally assume to be efficient in the reproduction of the experimental bandgaps, is also not very successful in the calculation of bandgaps. In this article, the issue of the theoretical bandgaps of these compounds is resolved by reproducing the accurate experimental bandgaps, using the recently developed non-regular TB-mBJ approach, based on DFT. The effectiveness of this technique is due to the fact that a large volume of the binary skutterudite crystal is empty and hence quite large proportion of electrons lie outside of the atomic spheres, where unlike LDA and GGA which are poor in the treatment of these electrons, this technique properly treats these electrons and hence reproduces the clear electronic picture of these compounds. - Highlights: • Theoretical and experimental electronic band structures of binary skutterudites are reviewed. • The literature reveals that none of the existing theoretical results are consistent with the experiments. • GW, regular and non-regular TB-mBJ methods are used to reproduce the correct results. • The GW and regular TB-mBJ results are better than the available results in literature. • However, non-regular TB-mBJ reproduces the correct experimental band structures.

  13. Electronic structure of Pu carbides: photoelectron spectroscopy

    Czech Academy of Sciences Publication Activity Database

    Gouder, T.; Havela, L.; Shick, Alexander; Huber, F.

    2008-01-01

    Roč. 403, č. 5-9 (2008), s. 852-853 ISSN 0921-4526 R&D Projects: GA AV ČR(CZ) IAA100100530 Grant - others:EU(XE) RITA -CT-2006-026176 Institutional research plan: CEZ:AV0Z10100520 Keywords : photoemission * electronic structure * plutonium Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 0.822, year: 2008

  14. Structural and electronic properties of thallium compounds

    International Nuclear Information System (INIS)

    Paliwal, Neetu; Srivastava, Vipul

    2016-01-01

    The tight binding linear muffin-tin-orbital (TB-LMTO) method within the local density approximation (LDA has been used to calculate structural and electronic properties of thallium pnictides TlX (X=Sb, Bi) at high pressure. As a function of volume, the total energy is evaluated. Apart from this, the lattice parameter (a_0), bulk modulus (B_0), band structure (BS) and density of states (DOS) are calculated. From energy band diagram we observed metallic behaviour in TlSb and TlBi compounds. The values of equilibrium lattice constants and bulk modulus are agreed well with the available data.

  15. Structural and electronic properties of thallium compounds

    Energy Technology Data Exchange (ETDEWEB)

    Paliwal, Neetu, E-mail: neetumanish@gmail.com [Department of Physics, AISECT University Bhopal, 464993 (India); Srivastava, Vipul [Department of Engineering Physics, NRI Institute of Research & Technology, Raisen Road, Bhopal, 462021 (India)

    2016-05-06

    The tight binding linear muffin-tin-orbital (TB-LMTO) method within the local density approximation (LDA has been used to calculate structural and electronic properties of thallium pnictides TlX (X=Sb, Bi) at high pressure. As a function of volume, the total energy is evaluated. Apart from this, the lattice parameter (a{sub 0}), bulk modulus (B{sub 0}), band structure (BS) and density of states (DOS) are calculated. From energy band diagram we observed metallic behaviour in TlSb and TlBi compounds. The values of equilibrium lattice constants and bulk modulus are agreed well with the available data.

  16. Structural dynamics of electronic and photonic systems

    CERN Document Server

    Suhir, Ephraim; Steinberg, David S

    2011-01-01

    The proposed book will offer comprehensive and versatile methodologies and recommendations on how to determine dynamic characteristics of typical micro- and opto-electronic structural elements (printed circuit boards, solder joints, heavy devices, etc.) and how to design a viable and reliable structure that would be able to withstand high-level dynamic loading. Particular attention will be given to portable devices and systems designed for operation in harsh environments (such as automotive, aerospace, military, etc.)  In-depth discussion from a mechanical engineer's viewpoint will be conducte

  17. Generation of Electron Whistler Waves at the Mirror Mode Magnetic Holes: MMS Observations and PIC Simulation

    Science.gov (United States)

    Ahmadi, N.; Wilder, F. D.; Usanova, M.; Ergun, R.; Argall, M. R.; Goodrich, K.; Eriksson, S.; Germaschewski, K.; Torbert, R. B.; Lindqvist, P. A.; Le Contel, O.; Khotyaintsev, Y. V.; Strangeway, R. J.; Schwartz, S. J.; Giles, B. L.; Burch, J.

    2017-12-01

    The Magnetospheric Multiscale (MMS) mission observed electron whistler waves at the center and at the gradients of magnetic holes on the dayside magnetosheath. The magnetic holes are nonlinear mirror structures which are anti-correlated with particle density. We used expanding box Particle-in-cell simulations and produced the mirror instability magnetic holes. We show that the electron whistler waves can be generated at the gradients and the center of magnetic holes in our simulations which is in agreement with MMS observations. At the nonlinear regime of mirror instability, the proton and electron temperature anisotropy are anti-correlated with the magnetic hole. The plasma is unstable to electron whistler waves at the minimum of the magnetic field structures. In the saturation regime of mirror instability, when magnetic holes are dominant, electron temperature anisotropy develops at the edges of the magnetic holes and electrons become isotropic at the magnetic field minimum. We investigate the possible mechanism for enhancing the electron temperature anisotropy and analyze the electron pitch angle distributions and electron distribution functions in our simulations and compare it with MMS observations.

  18. Dynamical simulation of structural multiplicity in grain boundaries

    International Nuclear Information System (INIS)

    Majid, I.; Bristowe, P.D.

    1987-06-01

    Work on a computer simulation study of a low-energy high-angle boundary structure which is not periodic have been recently reported. This result is of interest since grain boundary structures are usually assumed to have a periodicity corresponding to the appropriate coincidence site lattice (CSL) and many experimental observations of the structure of grain boundaries performed using conventional and high-resolution electron microscopy, electron diffraction and x-ray diffraction appear to support this work. However, this work, using empirical interatomic pair potentials and the relaxation method of molecular statics, have simulated a Σ = 5 36.87 0 (001) twist boundary and found a low energy structure having a larger repeat cell than the CSL and is composed of two different types of structural unit that are randomly distributed in the boundary plane. This result, which has been termed the multiplicity of grain boundary structures, has also been found in the simulation of tilt boundaries. The multiplicity phenomenon is of special interest in twist boundaries since it is used as a structural model to explain the x-ray scattering from a Σ = 5 boundary in gold. These scattering patterns had previously remained unexplained using stable structures that had simple CSL periodicity. Also, the effect of having a multiple number of low energy structural units coexisting in the grain boundary is of more general interest since it implies that the boundary structures may be quasi-periodic and, in some circumstances, may even result in a roughening of the boundary plane. This paper extends this work by showing, using molecular dynamics, that a multiplicity of structural units can actually nucleate spontaneously in a high-angle grain boundary at finite temperatures

  19. Gravitational Reference Sensor Front-End Electronics Simulator for LISA

    International Nuclear Information System (INIS)

    Meshksar, Neda; Ferraioli, Luigi; Mance, Davor; Zweifel, Peter; Giardini, Domenico; Ten Pierick, Jan

    2017-01-01

    At the ETH Zurich we are developing a modular simulator that provides a realistic simulation of the Front End Electronics (FEE) for LISA Gravitational Reference Sensor (GRS). It is based on the GRS FEE-simulator already implemented for LISA Pathfinder. It considers, in particular, the non-linearity and the critical details of hardware, such as the non-linear multiplicative noise caused by voltage reference instability, test mass charging and detailed actuation and sensing algorithms. We present the simulation modules, considering the above-mentioned features. Based on the ETH GRS FEE-simulator for LISA Pathfinder we aim to develop a modular simulator that provides a realistic simulation of GRS FEE for LISA. (paper)

  20. Correlated electronic structure of CeN

    Energy Technology Data Exchange (ETDEWEB)

    Panda, S.K., E-mail: swarup.panda@physics.uu.se [Department of Physics and Astronomy, Uppsala University, P.O. Box 516, SE-751 20 Uppsala (Sweden); Di Marco, I. [Department of Physics and Astronomy, Uppsala University, P.O. Box 516, SE-751 20 Uppsala (Sweden); Delin, A. [Department of Physics and Astronomy, Uppsala University, P.O. Box 516, SE-751 20 Uppsala (Sweden); KTH Royal Institute of Technology, School of Information and Communication Technology, Department of Materials and Nano Physics, Electrum 229, SE-164 40 Kista (Sweden); KTH Royal Institute of Technology, Swedish e-Science Research Center (SeRC), SE-100 44 Stockholm (Sweden); Eriksson, O., E-mail: olle.eriksson@physics.uu.se [Department of Physics and Astronomy, Uppsala University, P.O. Box 516, SE-751 20 Uppsala (Sweden)

    2016-04-15

    Highlights: • The electronic structure of CeN is studied within the GGA+DMFT approach using SPTF and Hubbard I approximation. • 4f spectral functions from SPTF and Hubbard I are coupled to explain the various spectroscopic manifestations of CeN. • The calculated XPS and BIS spectra show good agreement with the corresponding experimental spectra. • The contribution of the various l-states and the importance of cross-sections for the photoemission process are analyzed. - Abstract: We have studied in detail the electronic structure of CeN including spin orbit coupling (SOC) and electron–electron interaction, within the dynamical mean-field theory combined with density-functional theory in generalized gradient approximation (GGA+DMFT). The effective impurity problem has been solved through the spin-polarized T-matrix fluctuation-exchange (SPTF) solver and the Hubbard I approximation (HIA). The calculated l-projected atomic partial densities of states and the converged potential were used to obtain the X-ray-photoemission-spectra (XPS) and Bremstrahlung Isochromat spectra (BIS). Following the spirit of Gunnarsson–Schonhammer model, we have coupled the SPTF and HIA 4f spectral functions to explain the various spectroscopic manifestations of CeN. Our computed spectra in such a coupled scheme explain the experimental data remarkably well, establishing the validity of our theoretical model in analyzing the electronic structure of CeN. The contribution of the various l-states in the total spectra and the importance of cross sections are also analyzed in detail.

  1. Electronic structure theory of the superheavy elements

    Energy Technology Data Exchange (ETDEWEB)

    Eliav, Ephraim, E-mail: ephraim@tau.ac.il [School of Chemistry, Tel Aviv University, 6997801 Tel Aviv (Israel); Fritzsche, Stephan, E-mail: s.fritzsche@gsi.de [Helmholtz-Institut Jena, Fröbelstieg 3, D-07743 Jena (Germany); Theoretisch-Physikalisches Institut, Friedrich-Schiller-Universität Jena, D-07743 Jena (Germany); Kaldor, Uzi, E-mail: kaldor@tau.ac.il [School of Chemistry, Tel Aviv University, 6997801 Tel Aviv (Israel)

    2015-12-15

    High-accuracy calculations of atomic properties of the superheavy elements (SHE) up to element 122 are reviewed. The properties discussed include ionization potentials, electron affinities and excitation energies, which are associated with the spectroscopic and chemical behavior of these elements, and are therefore of considerable interest. Accurate predictions of these quantities require high-order inclusion of relativity and electron correlation, as well as large, converged basis sets. The Dirac–Coulomb–Breit Hamiltonian, which includes all terms up to second order in the fine-structure constant α, serves as the framework for the treatment; higher-order Lamb shift terms are considered in some selected cases. Electron correlation is treated by either the multiconfiguration self-consistent-field approach or by Fock-space coupled cluster theory. The latter is enhanced by the intermediate Hamiltonian scheme, allowing the use of larger model (P) spaces. The quality of the calculations is assessed by applying the same methods to lighter homologs of the SHEs and comparing with available experimental information. Very good agreement is obtained, within a few hundredths of an eV, and similar accuracy is expected for the SHEs. Many of the properties predicted for the SHEs differ significantly from what may be expected by straightforward extrapolation of lighter homologs, demonstrating that the structure and chemistry of SHEs are strongly affected by relativity. The major scientific challenge of the calculations is to find the electronic structure and basic atomic properties of the SHE and assign its proper place in the periodic table. Significant recent developments include joint experimental–computational studies of the excitation spectrum of Fm and the ionization energy of Lr, with excellent agreement of experiment and theory, auguring well for the future of research in the field.

  2. Spectral-Product Methods for Electronic Structure Calculations (Preprint)

    National Research Council Canada - National Science Library

    Langhoff, P. W; Mills, J. E; Boatz, J. A

    2006-01-01

    .... The spectral-product approach to molecular electronic structure avoids the repeated evaluations of the one- and two-electron integrals required in construction of polyatomic Hamiltonian matrices...

  3. Spectral-Product Methods for Electronic Structure Calculations (Postprint)

    National Research Council Canada - National Science Library

    Langhoff, P. W; Hinde, R. J; Mills, J. D; Boatz, J. A

    2007-01-01

    .... The spectral-product approach to molecular electronic structure avoids the repeated evaluations of the one- and two-electron integrals required in construction of polyatomic Hamiltonian matrices...

  4. Boltzmann electron PIC simulation of the E-sail effect

    Directory of Open Access Journals (Sweden)

    P. Janhunen

    2015-12-01

    Full Text Available The solar wind electric sail (E-sail is a planned in-space propulsion device that uses the natural solar wind momentum flux for spacecraft propulsion with the help of long, charged, centrifugally stretched tethers. The problem of accurately predicting the E-sail thrust is still somewhat open, however, due to a possible electron population trapped by the tether. Here we develop a new type of particle-in-cell (PIC simulation for predicting E-sail thrust. In the new simulation, electrons are modelled as a fluid, hence resembling hybrid simulation, but in contrast to normal hybrid simulation, the Poisson equation is used as in normal PIC to calculate the self-consistent electrostatic field. For electron-repulsive parts of the potential, the Boltzmann relation is used. For electron-attractive parts of the potential we employ a power law which contains a parameter that can be used to control the number of trapped electrons. We perform a set of runs varying the parameter and select the one with the smallest number of trapped electrons which still behaves in a physically meaningful way in the sense of producing not more than one solar wind ion deflection shock upstream of the tether. By this prescription we obtain thrust per tether length values that are in line with earlier estimates, although somewhat smaller. We conclude that the Boltzmann PIC simulation is a new tool for simulating the E-sail thrust. This tool enables us to calculate solutions rapidly and allows to easily study different scenarios for trapped electrons.

  5. Electronic structure and superconductivity of europium

    International Nuclear Information System (INIS)

    Nixon, Lane W.; Papaconstantopoulos, D.A.

    2010-01-01

    We have calculated the electronic structure of Eu for the bcc, hcp, and fcc crystal structures for volumes near equilibrium up to a calculated 90 GPa pressure using the augmented-plane-wave method in the local-density approximation. The frozen-core approximation was used with a semi-empirical shift of the f-states energies in the radial Schroedinger equation to move the occupied 4f valence states below the Γ 1 energy and into the core. This shift of the highly localized f-states yields the correct europium phase ordering with lattice parameters and bulk moduli in good agreement with experimental data. The calculated superconductivity properties under pressure for the bcc and hcp structures are also found to agree with and follow a T c trend similar to recent measurement by Debessai et al.

  6. Electromagnetic Radiation of Electrons in Periodic Structures

    CERN Document Server

    Potylitsyn, Alexander Petrovich

    2011-01-01

    Periodic magnetic structures (undulators) are widely used in accelerators to generate monochromatic undulator radiation (UR) in the range from far infrared to the hard X-ray region. Another periodic crystalline structure is used to produce quasimonochromatic polarized photon beams via the coherent bremsstrahlung mechanism (CBS). Due to such characteristics as monochromaticity, polarization and adjustability, these types of radiation is of large interest for applied and basic research of accelerator-emitted radiation. The book provides a detailed overview of the fundamental principles behind electromagnetic radiation emitted from accelerated charged particles (e.g. UR, CBS, radiation of fast electrons in Laser flash fields) as well as a unified description of relatively new radiation mechanisms which attracted great interest in recent years. This are the so-called polarization radiation excited by the Coulomb field of incident particles in periodic structures, parametric X-rays, resonant transition radiation a...

  7. Boson structure functions from inelastic electron scattering

    International Nuclear Information System (INIS)

    De Jager, C.W.

    1986-01-01

    The even /sup 104-110/Pd isotopes and /sup 196/Pt have been investigated at NIKHEF-K by high-resolution inelastic electron scattering. A new IBA-2 calculation has been performed for the Pd isotopes, in which the ratio of the proton and neutron coupling constants is taken from pion scattering. One set of boson structure functions sufficed for the description of the first and second E2-excitations in all Pd isotopes. The data showed no sensitivity for different structure functions for proton and neutron bosons. A preliminary analysis of a number of negative parity states (3/sup -/,5/sup -/ and 7/sup -/), observed in /sup 196/Pt, was performed through the introduction of an f-boson. The first E4-excitation in the palladium isotopes can be reasonably described with a β-structure function, but all other E4-excitations require the introduction of g-boson admixtures

  8. Photoelectron spectroscopy bulk and surface electronic structures

    CERN Document Server

    Suga, Shigemasa

    2014-01-01

    Photoelectron spectroscopy is now becoming more and more required to investigate electronic structures of various solid materials in the bulk, on surfaces as well as at buried interfaces. The energy resolution was much improved in the last decade down to 1 meV in the low photon energy region. Now this technique is available from a few eV up to 10 keV by use of lasers, electron cyclotron resonance lamps in addition to synchrotron radiation and X-ray tubes. High resolution angle resolved photoelectron spectroscopy (ARPES) is now widely applied to band mapping of materials. It attracts a wide attention from both fundamental science and material engineering. Studies of the dynamics of excited states are feasible by time of flight spectroscopy with fully utilizing the pulse structures of synchrotron radiation as well as lasers including the free electron lasers (FEL). Spin resolved studies also made dramatic progress by using higher efficiency spin detectors and two dimensional spin detectors. Polarization depend...

  9. Electronic Structures of LNA Phosphorothioate Oligonucleotides

    Directory of Open Access Journals (Sweden)

    Henrik G. Bohr

    2017-09-01

    Full Text Available Important oligonucleotides in anti-sense research have been investigated in silico and experimentally. This involves quantum mechanical (QM calculations and chromatography experiments on locked nucleic acid (LNA phosphorothioate (PS oligonucleotides. iso-potential electrostatic surfaces are essential in this study and have been calculated from the wave functions derived from the QM calculations that provide binding information and other properties of these molecules. The QM calculations give details of the electronic structures in terms of e.g., energy and bonding, which make them distinguish or differentiate between the individual PS diastereoisomers determined by the position of sulfur atoms. Rules are derived from the electronic calculations of these molecules and include the effects of the phosphorothioate chirality and formation of electrostatic potential surfaces. Physical and electrochemical descriptors of the PS oligonucleotides are compared to the experiments in which chiral states on these molecules can be distinguished. The calculations demonstrate that electronic structure, electrostatic potential, and topology are highly sensitive to single PS configuration changes and can give a lead to understanding the activity of the molecules. Keywords: LNA phosphorothioate, DNA/LNA oligonucleotide, diastereoisomers, Hartree-Fock calculations, iso-potential surface, anion chromatograms

  10. Development of porous structure simulator for multi-scale simulation of irregular porous catalysts

    International Nuclear Information System (INIS)

    Koyama, Michihisa; Suzuki, Ai; Sahnoun, Riadh; Tsuboi, Hideyuki; Hatakeyama, Nozomu; Endou, Akira; Takaba, Hiromitsu; Kubo, Momoji; Del Carpio, Carlos A.; Miyamoto, Akira

    2008-01-01

    Efficient development of highly functional porous materials, used as catalysts in the automobile industry, demands a meticulous knowledge of the nano-scale interface at the electronic and atomistic scale. However, it is often difficult to correlate the microscopic interfacial interactions with macroscopic characteristics of the materials; for instance, the interaction between a precious metal and its support oxide with long-term sintering properties of the catalyst. Multi-scale computational chemistry approaches can contribute to bridge the gap between micro- and macroscopic characteristics of these materials; however this type of multi-scale simulations has been difficult to apply especially to porous materials. To overcome this problem, we have developed a novel mesoscopic approach based on a porous structure simulator. This simulator can construct automatically irregular porous structures on a computer, enabling simulations with complex meso-scale structures. Moreover, in this work we have developed a new method to simulate long-term sintering properties of metal particles on porous catalysts. Finally, we have applied the method to the simulation of sintering properties of Pt on alumina support. This newly developed method has enabled us to propose a multi-scale simulation approach for porous catalysts

  11. Extraordinary electronic properties in uncommon structure types

    Science.gov (United States)

    Ali, Mazhar Nawaz

    In this thesis I present the results of explorations into several uncommon structure types. In Chapter 1 I go through the underlying idea of how we search for new compounds with exotic properties in solid state chemistry. The ideas of exploring uncommon structure types, building up from the simple to the complex, using chemical intuition and thinking by analogy are discussed. Also, the history and basic concepts of superconductivity, Dirac semimetals, and magnetoresistance are briefly reviewed. In chapter 2, the 1s-InTaS2 structural family is introduced along with the discovery of a new member of the family, Ag0:79VS2; the synthesis, structure, and physical properties of two different polymorphs of the material are detailed. Also in this chapter, we report the observation of superconductivity in another 1s structure, PbTaSe2. This material is especially interesting due to it being very heavy (resulting in very strong spin orbit coulping (SOC)), layered, and noncentrosymmetric. Electronic structure calculations reveal the presence of a bulk 3D Dirac cone (very similar to graphene) that is gapped by SOC originating from the hexagonal Pb layer. In Chapter 3 we show the re-investigation of the crystal structure of the 3D Dirac semimetal, Cd3As2. It is found to be centrosymmetric, rather than noncentrosymmetric, and as such all bands are spin degenerate and there is a 4-fold degenerate bulk Dirac point at the Fermi level, making Cd3As2 a 3D electronic analog to graphene. Also, for the first time, scanning tunneling microscopy experiments identify a 2x2 surface reconstruction in what we identify as the (112) cleavage plane of single crystals; needle crystals grow with a [110] long axis direction. Lastly, in chapter 4 we report the discovery of "titanic" (sadly dubbed ⪉rge, nonsaturating" by Nature editors and given the acronym XMR) magnetoresistance (MR) in the non-magnetic, noncentrosymmetric, layered transition metal dichalcogenide WTe2; over 13 million% at 0.53 K in

  12. Projected quasiparticle theory for molecular electronic structure

    Science.gov (United States)

    Scuseria, Gustavo E.; Jiménez-Hoyos, Carlos A.; Henderson, Thomas M.; Samanta, Kousik; Ellis, Jason K.

    2011-09-01

    We derive and implement symmetry-projected Hartree-Fock-Bogoliubov (HFB) equations and apply them to the molecular electronic structure problem. All symmetries (particle number, spin, spatial, and complex conjugation) are deliberately broken and restored in a self-consistent variation-after-projection approach. We show that the resulting method yields a comprehensive black-box treatment of static correlations with effective one-electron (mean-field) computational cost. The ensuing wave function is of multireference character and permeates the entire Hilbert space of the problem. The energy expression is different from regular HFB theory but remains a functional of an independent quasiparticle density matrix. All reduced density matrices are expressible as an integration of transition density matrices over a gauge grid. We present several proof-of-principle examples demonstrating the compelling power of projected quasiparticle theory for quantum chemistry.

  13. Studies in the electronic structure of matter

    International Nuclear Information System (INIS)

    Swarts, C.A.

    1979-01-01

    The results of various theories for the angular distribution of electrons photoemitted from the outermost p-shell of rare gas atoms are compared. The theories compared are the local density theories of Slater (X/sub α/) and of Hohenberg, Kohn and Sham, the pseudopotential method, Hartree-Fock theory as evaluated by Kennedy and Manson, and Amusia's random phase approximation with exchange (RPAE). Extended Huekel theory is applied to GaAs, GaP, and to the nitrogen isoelectronic trap in GaAs and GaP. The computer perfect crystal band structures are found to be in reasonable agreement with those computed with empirical pseudopotentials. Nitrogen impurity levels in GaAs and GaP are calculated using a cluster model. By means of model calculations for an independent electron metal, exact lineshapes are obtained for the photon absorption, emission and photoemission spectra of deep core states. 97 references

  14. A spectral unaveraged algorithm for free electron laser simulations

    International Nuclear Information System (INIS)

    Andriyash, I.A.; Lehe, R.; Malka, V.

    2015-01-01

    We propose and discuss a numerical method to model electromagnetic emission from the oscillating relativistic charged particles and its coherent amplification. The developed technique is well suited for free electron laser simulations, but it may also be useful for a wider range of physical problems involving resonant field–particles interactions. The algorithm integrates the unaveraged coupled equations for the particles and the electromagnetic fields in a discrete spectral domain. Using this algorithm, it is possible to perform full three-dimensional or axisymmetric simulations of short-wavelength amplification. In this paper we describe the method, its implementation, and we present examples of free electron laser simulations comparing the results with the ones provided by commonly known free electron laser codes

  15. Emittance simulation for a different electron bunch charges with upgraded PITZ setup

    Energy Technology Data Exchange (ETDEWEB)

    Vashchenko, Grygorii [DESY, Platanenallee 6, 15738 Zeuthen (Germany)

    2013-07-01

    The photo injector test facility at DESY, Zeuthen site (PITZ) was invented with an aim to develop, characterize and optimize the electron sources for linac driven free electron lasers like FLASH and European XFEL. As a prerequisite for a successful experimental emittance optimization, emittance dependencies on the majority of linac parameters have to be studied in simulations. Despite that the nominal electron bunch charge for the operation of FLASH and XFEL is 1nC, there is an interest of the community to operate with other bunch charges. Emittance dependencies on such machine parameters like laser spot size on the photo cathode, laser pulse length, gun launching phase, focusing solenoid current and first accelerating structure gradient are simulated for different electron bunch charges. Based on the simulations data the systematic errors caused by detuning of the different machine parameters from their optimum values are estimated.

  16. Simulation of reinforced concrete NPP structures

    International Nuclear Information System (INIS)

    Zverev, A.B.; Yaskevich, E.E.; Tarannikov, V.N.; Loginov, A.Ya.; Lagutov, V.I.

    1989-01-01

    Analysis of stress-strained state of NPP frame structures at different stages of their operation using the method of physical simulation, is conducted. Comparison of model investigations to the data of full-scale deformation measurement allows one to define the strength resource of the structures under operation. Bench test layout and results of investigations into strength, deformation, thermal-physical and acoustic emission parameters of the investigated processes during model loading, are presented

  17. Simulation of Coulomb interaction effects in electron sources

    International Nuclear Information System (INIS)

    Rouse, John; Zhu Xieqing; Liu Haoning; Munro, Eric

    2011-01-01

    Over many years, we have developed electron source simulation software that has been used widely in the electron optics community to aid the development of rotationally symmetric electron and ion guns. The simulation includes the modelling of cathode emission and the effects of volumetric space charge. In the present paper we describe the existing software and explain how we have extended this software to include the effects of discrete Coulomb interactions between the electrons as they travel from the cathode surface to the exit of the gun. In the paper, we will describe the numerical models we have employed, the techniques we have used to maximize the speed of the Coulomb force computation and present several illustrative examples of cases analyzed using the new software, including thermal field emitters, LaB 6 guns and flat dispenser-type cathodes.

  18. Studies in the electronic structure of matter

    International Nuclear Information System (INIS)

    Miller, D.L.

    1979-01-01

    KLL Auger transition rates for helium are computed using simple atomic orbital wavefunctions which take into account the difference in average electron--electron repulsion of initial and final states. The results are consistent with transition rates computed by other authors using a variety of many-electron techniques. It is suggested that wavefunctions determined in the manner described provide a useful representation of the autoionizing state within the first Bohr radius. A method for extracting atomic pseudopotentials from photoelectron angular distributions is described and applied photoionization of the outermost p shells of Ar, Kr, and Xe and to the 4d shell of Xe. The pseudopotentials obtained reproduce the data, and also predict accurate cross sections and phase shifts for photoelectron energies up to 100 eV. It is suggested that the pseudopotentials aptly mimic the effects of intrashell electron--electron correlations in the photoionization process. The extended Hueckel theory is applied to the nitrogen trap in GaAs and GaP. Perfect crystal band structures are computed and are shown to be in reasonable agreement with those computed with empirical pseudopotentials. Nitrogen impurity levels in GaAs and GaP are computed using an extended Hueckel cluster model. In each case the model predicts two states within the band gap, in contrast to experiment which detects one impurity state in GaP and none in GaAs. It is suggested that the choice of cluster used unrealistically concentrates states near the conduction band edge on the central atom

  19. Studies in the electronic structure of matter

    International Nuclear Information System (INIS)

    Miller, D.L.

    1979-01-01

    KLL Auger transition rates for helium are computed using simple atomic orbital wavefunctions which take into account the difference in average electron-electron repulsion of initial and final states. The results are consistent with transition rates computed by other authors using a variety of many-electron techniques. It is suggested that wavefunctions determined in the manner described provide a useful representation of the autoionizing state within the first Bohr radius. A method for extracting atomic psuedopotentials from photoelectron angular distributions is described and applied photoionization of the outermost p shells of Ar, Kr, and Xe and to the 4d shell of Xe. The pseudopotentials obtained reproduce the data, and also predict accurate cross sections and phase shifts for photoelectron energies up to 100 eV. It is suggested that the pseudopotentials aptly mimic the effects of intrashell electron-electron correlations in the photoionization process. The extended Hueckel theory is applied to the nitrogen trap in GaAs and GaP. Perfect crystal band structures are computed and are shown to be in reasonable agreement with those computed with empirical psuedopotentials. Nitrogen impurity levles in GaAs and GaP are computed using an extended Hueckel cluster model. In each case the model predicts two states within the band gap, in contrast to experiment which detects one impurity state in GaP and none in GaAs. It is suggested that the choice of cluster used unrealistically concentrates states near the conduction band edge on the central atom

  20. Novel simulation method of space charge effects in electron optical systems including emission of electrons

    Czech Academy of Sciences Publication Activity Database

    Zelinka, Jiří; Oral, Martin; Radlička, Tomáš

    2018-01-01

    Roč. 184, JAN (2018), s. 66-76 ISSN 0304-3991 R&D Projects: GA MŠk(CZ) LO1212; GA MŠk ED0017/01/01 Institutional support: RVO:68081731 Keywords : space charge * self-consistent simulation * aberration polynomial * electron emission Subject RIV: JA - Electronics ; Optoelectronics, Electrical Engineering Impact factor: 2.843, year: 2016

  1. Numerical simulations of the thermionic electron gun for electron-beam welding and micromachining

    Czech Academy of Sciences Publication Activity Database

    Jánský, Pavel; Zlámal, J.; Lencová, Bohumila; Zobač, Martin; Vlček, Ivan; Radlička, Tomáš

    2009-01-01

    Roč. 84, č. 2 (2009), s. 357-362 ISSN 0042-207X R&D Projects: GA AV ČR IAA100650805 Institutional research plan: CEZ:AV0Z20650511 Keywords : Numerical simulation * Thermionic emission * Electron gun Subject RIV: JA - Electronics ; Optoelectronics, Electrical Engineering Impact factor: 0.975, year: 2009

  2. Electronic structure of defects in semiconductor heterojunctions

    International Nuclear Information System (INIS)

    Haussy, Bernard; Ganghoffer, Jean Francois

    2002-01-01

    Full text.heterojunctions and semiconductors and superlattices are well known and well used by people interested in optoelectronics communications. Components based on the use of heterojunctions are interesting for confinement of light and increase of quantum efficiency. An heterojunction is the contact zone between two different semiconductors, for example GaAs and Ga 1-x Al x As. Superlattices are a succession of heterojunctions (up to 10 or 20). These systems have been the subjects of many experiments ao analyse the contact between semiconductors. They also have been theoretically studied by different types of approach. The main result of those studies is the prediciton of band discontinuities. Defects in heterojunctions are real traps for charge carriers; they can affect the efficiency of the component decreasing the currents and the fluxes in it. the knowledge of their electronic structure is important, a great density of defects deeply modifies the electronic structure of the whole material creating real new bands of energy in the band structure of the component. in the first part of this work, we will describe the heterostructure and the defect in terms of quantum wells and discrete levels. This approach allows us to show the role of the width of the quantum well describing the structure but induces specific behaviours due to the one dimensional modelling. Then a perturbative treatment is proposed using the Green's functions formalism. We build atomic chains with different types of atoms featuring the heterostructure and the defect. Densities of states of a structure with a defect and levels associated to the defect are obtained. Results are comparable with the free electrons work, but the modelling do not induce problems due to a one dimensional approach. To extend our modelling, a three dimensions approach, based on a cavity model, is investigated. The influence of the defect, - of hydrogenoid type - introduced in the structure, is described by a cavity

  3. Modeling and Simulation for the Investigation of Radar Responses to Electronic Attacks in Electronic Warfare Environments

    Directory of Open Access Journals (Sweden)

    So Ryoung Park

    2018-01-01

    Full Text Available An electronic warfare (EW simulator is presented to investigate and evaluate the tracking performance of radar system under the electronic attack situations. The EW simulator has the input section in which the characteristic parameters of radar threat, radar warning receiver, jammer, electromagnetic wave propagation, and simulation scenario can be set up. During the process of simulation, the simulator displays the situations of simulation such as the received signal and its spectrum, radar scope, and angle tracking scope and also calculates the transient and root-mean-squared tracking errors of the range and angle tracking system of radar. Using the proposed EW simulator, we analyze the effect of concealment according to the noise and signal powers under the noise jamming and also analyze the effect of deception by calculating errors between the desired value and the estimated one under the deceptive jamming. Furthermore, the proposed EW simulator can be used to figure out the feature of radar threats based on the information collected from the EW receiver and also used to carry out the electronic attacks efficiently in electronic warfare.

  4. Simulating electron clouds in heavy-ion accelerators

    International Nuclear Information System (INIS)

    Cohen, R.H.; Friedman, A.; Covo, M. Kireeff; Lund, S.M.; Molvik, A.W.; Bieniosek, F.M.; Seidl, P.A.; Vay, J.-L.; Stoltz, P.; Veitzer, S.

    2005-01-01

    Contaminating clouds of electrons are a concern for most accelerators of positively charged particles, but there are some unique aspects of heavy-ion accelerators for fusion and high-energy density physics which make modeling such clouds especially challenging. In particular, self-consistent electron and ion simulation is required, including a particle advance scheme which can follow electrons in regions where electrons are strongly magnetized, weakly magnetized, and unmagnetized. The approach to such self-consistency is described, and in particular a scheme for interpolating between full-orbit (Boris) and drift-kinetic particle pushes that enables electron time steps long compared to the typical gyroperiod in the magnets. Tests and applications are presented: simulation of electron clouds produced by three different kinds of sources indicates the sensitivity of the cloud shape to the nature of the source; first-of-a-kind self-consistent simulation of electron-cloud experiments on the high-current experiment [L. R. Prost, P. A. Seidl, F. M. Bieniosek, C. M. Celata, A. Faltens, D. Baca, E. Henestroza, J. W. Kwan, M. Leitner, W. L. Waldron, R. Cohen, A. Friedman, D. Grote, S. M. Lund, A. W. Molvik, and E. Morse, 'High current transport experiment for heavy ion inertial fusion', Physical Review Special Topics, Accelerators and Beams 8, 020101 (2005)], at Lawrence Berkeley National Laboratory, in which the machine can be flooded with electrons released by impact of the ion beam on an end plate, demonstrate the ability to reproduce key features of the ion-beam phase space; and simulation of a two-stream instability of thin beams in a magnetic field demonstrates the ability of the large-time-step mover to accurately calculate the instability

  5. Atomic Reference Data for Electronic Structure Calculations

    CERN Document Server

    Kotochigova, S; Shirley, E L

    We have generated data for atomic electronic structure calculations, to provide a standard reference for results of specified accuracy under commonly used approximations. Results are presented here for total energies and orbital energy eigenvalues for all atoms from H to U, at microHartree accuracy in the total energy, as computed in the local-density approximation (LDA) the local-spin-density approximation (LSD); the relativistic local-density approximation (RLDA); and scalar-relativistic local-density approximation (ScRLDA).

  6. The electronic structure of impurities in semiconductors

    CERN Multimedia

    Nylandsted larsen, A; Svane, A

    2002-01-01

    The electronic structure of isolated substitutional or interstitial impurities in group IV, IV-IV, and III-V compound semiconductors will be studied. Mössbauer spectroscopy will be used to investigate the incorporation of the implanted isotopes on the proper lattice sites. The data can be directly compared to theoretical calculations using the LMTO scheme. Deep level transient spectroscopy will be used to identify the band gap levels introduced by metallic impurities, mainly in Si~and~Si$ _{x}$Ge$_{1-x}$. \\\\ \\\\

  7. Unoccupied surface electronic structure of Gd(0001)

    International Nuclear Information System (INIS)

    Li, D.; Dowben, P.A.; Ortega, J.E.; Himpsel, F.J.

    1994-01-01

    The unoccupied surface electronic structure of Gd(0001) was investigated with high-resolution inverse-photoemission spectroscopy. An empty surface state near E F is observed at bar Γ. Two other surface-sensitive features are also revealed at 1.2 and 3.1 eV above the Fermi level. Hydrogen adsorption on Gd surfaces was used to distinguish the surface-sensitive features from the bulk features. The unoccupied bulk-band critical points are determined to be Γ 3 + at 1.9 eV and A 1 at 0.8 eV

  8. Cobalamins uncovered by modern electronic structure calculations

    DEFF Research Database (Denmark)

    Kepp, Kasper Planeta; Ryde, Ulf

    2009-01-01

    electronic-structure calculations, in particular density functional methods, the understanding of the molecular mechanism of cobalamins has changed dramatically, going from a dominating view of trans-steric strain effects to a much more complex view involving an arsenal of catalytic strategies. Among...... these are cis-steric distortions, electrostatic stabilization of radical products, the realization that nucleotide units can serve as polar handles, and the careful design of the active sites, with polar residues in the radical enzymes and non-polar residues in the transferases. Together, these strategies...

  9. Electronic golden structure of the periodic chart

    Energy Technology Data Exchange (ETDEWEB)

    Malinowski, Leonard J. [Interdisciplinary Research Club, Monroeville, PA (United States)], E-mail: LJMalinowski@gmail.com

    2009-11-15

    The golden ratio has been studied since the ancient Greeks due to its inherent symmetry and aesthetic beauty, especially in the five Platonic Solids. The golden mean is now established as a pillar of El Naschie's E infinity where it achieves the physical manifestation of 0.618 034 MeV. The largest atomic electron orbital total energies average to the golden mean energy. This paper examines the golden ratio in order to expand upon a century old attempt to produce a relatively static, visual, geometric model of atomic structure.

  10. Electronic golden structure of the periodic chart

    International Nuclear Information System (INIS)

    Malinowski, Leonard J.

    2009-01-01

    The golden ratio has been studied since the ancient Greeks due to its inherent symmetry and aesthetic beauty, especially in the five Platonic Solids. The golden mean is now established as a pillar of El Naschie's E infinity where it achieves the physical manifestation of 0.618 034 MeV. The largest atomic electron orbital total energies average to the golden mean energy. This paper examines the golden ratio in order to expand upon a century old attempt to produce a relatively static, visual, geometric model of atomic structure.

  11. Simulation of electron cloud effects to heavy ion beams

    Energy Technology Data Exchange (ETDEWEB)

    Yaman, Fatih; Gjonaj, Erion; Weiland, Thomas [Technische Universitaet Darmstadt (Germany). Institut fuer Theorie Elektromagnetischer Felder

    2011-07-01

    Electron cloud (EC) driven instability can cause beam loss, emittance growth, trajectory change and wake fields. Mentioned crucial effects of EC motivated researchers to understand the EC build up mechanism and the effects of EC to the beam. This motivation also induced the progress of developing new simulation codes. EC simulations can roughly be divided into two classes such as, softwares whose goals are to simulate the build up of the EC during the passage of a bunch train and the codes which model the interaction of a bunch with an EC. The aim of this study is to simulate the effects of electron cloud (EC) on the dynamics of heavy ion beams which are used in heavy ion synchrotron (SIS-18) at GSI. To do this, a 3-D and self-consistent simulation program based on particle in cell (PIC) method is used. In the PIC cycle, accurate solution of the Maxwell equations is obtained by employing discontinuous Galerkin finite element method. As a model, we assumed a perfectly conducting beam pipe which was uniformly (or randomly) loaded with the electrons. Then as parallel with the realistic cases in SIS-18, a single bunch consisting of U{sup +73} ions was extracted which could propagate in this pipe. Due to EC-ion bunch interaction, electrons gained energy and their displacements were observed. Electric and magnetic field components and EC charge density were calculated, numerically.

  12. Seismic analysis of structures by simulation

    International Nuclear Information System (INIS)

    Sundararajan, C.; Gangadharan, A.C.

    1977-01-01

    The paper presents a state-of-the-art survey, and recommendations for future work in the area of stochastic seismic analysis by Monte Carlo simulation. First the Monte Carlo simulation procedure is described, with special emphasis on a 'unified approach' for the digital generation of artificial earthquake motions. Next, the advantages and disadvantages of the method over the power spectral method are discussed; and finally, an efficient 'Hybrid Monte Carlo-Power Spectral Method' is developed. The Monte Carlo simulation procedure consists of the following tasks: (1) Digital generation of artificial earthquake motions, (2) Response analysis of the structure to a number of sample motions, and (3) statistical analysis of the structural responses

  13. Simulating the formation of cosmic structure.

    Science.gov (United States)

    Frenk, C S

    2002-06-15

    A timely combination of new theoretical ideas and observational discoveries has brought about significant advances in our understanding of cosmic evolution. Computer simulations have played a key role in these developments by providing the means to interpret astronomical data in the context of physical and cosmological theory. In the current paradigm, our Universe has a flat geometry, is undergoing accelerated expansion and is gravitationally dominated by elementary particles that make up cold dark matter. Within this framework, it is possible to simulate in a computer the emergence of galaxies and other structures from small quantum fluctuations imprinted during an epoch of inflationary expansion shortly after the Big Bang. The simulations must take into account the evolution of the dark matter as well as the gaseous processes involved in the formation of stars and other visible components. Although many unresolved questions remain, a coherent picture for the formation of cosmic structure is now beginning to emerge.

  14. Seismic analysis of structures by simulation

    International Nuclear Information System (INIS)

    Sundararajan, C.; Gangadharan, A.C.

    1977-01-01

    The paper presents a state-of-the-art survey, and recommendations for future work in the area of stochastic seismic analysis by Monte Carlo simulation. First the Monte Carlo simulation procedure is described with special emphasis on a 'unified approach' for the digital generation of anificial earthquake motions. Next, the advantages and disadvantages of the method over the power spectral method are discussed; and finally, an efficient 'Hybrid Monte Carlo-Power Spectral Method' is developed. The Monte Carlo simulation procedure consists of the following tasks: (1) Digital generation of artificial earthquake motions, (2) Response analysis of the structure to a number of sample motions, and (3) Statistical analysis of the structural responses. (Auth.)

  15. Electronic structure of A15 compounds

    International Nuclear Information System (INIS)

    Pickett, W.E.

    1980-01-01

    For the past twenty-five years compounds with the A15 crystal structure have dominated the class of high temperature superconductors. The crystal structure of an A15 compound A 3 B is cubic (space group O/sub h/ 3 ). However, the site symmetry (D/sub 2d/) of the A atoms is much lower than cubic, an unusual occurrence in cubic binary compounds. Variations on this theme have supplied the basis of many theoretical models of the anomalous temperature (T) dependence of normal state properties and the low temperature cubic reversible tetragonal structural transformations which accompany high values of T/sub c/ in A15 compounds. In this paper results of self-consistent pseudopotential band structure calculations are used to assess some important aspects of the unique and unusual behavior in A15 compounds: (1) the role of the B atom in determining the overall electronic structure will be shown to be important; (2) the effect of the low site symmetry of the A atom on the charge density and potential will be assessed; and (3) the bonding will be shown to be metallic-covalent with no significant A-B charge transfer

  16. Xyce parallel electronic simulator reference guide, version 6.1

    Energy Technology Data Exchange (ETDEWEB)

    Keiter, Eric R; Mei, Ting; Russo, Thomas V.; Schiek, Richard Louis; Sholander, Peter E.; Thornquist, Heidi K.; Verley, Jason C.; Baur, David Gregory

    2014-03-01

    This document is a reference guide to the Xyce Parallel Electronic Simulator, and is a companion document to the Xyce Users Guide [1] . The focus of this document is (to the extent possible) exhaustively list device parameters, solver options, parser options, and other usage details of Xyce. This document is not intended to be a tutorial. Users who are new to circuit simulation are better served by the Xyce Users Guide [1] .

  17. Xyce™ Parallel Electronic Simulator: Reference Guide, Version 5.1

    Energy Technology Data Exchange (ETDEWEB)

    Keiter, Eric R. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States). Electrical and Microsystems Modeling; Mei, Ting [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States). Electrical and Microsystems Modeling; Russo, Thomas V. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States). Electrical and Microsystems Modeling; Rankin, Eric Lamont [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States). Electrical and Microsystems Modeling; Schiek, Richard Louis [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States). Electrical and Microsystems Modeling; Santarelli, Keith R. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States). Electrical and Microsystems Modeling; Thornquist, Heidi K. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States). Electrical and Microsystems Modeling; Fixel, Deborah A. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States). Electrical and Microsystems Modeling; Coffey, Todd S. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States). Applied Mathematics and Applications; Pawlowski, Roger P. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States). Applied Mathematics and Applications

    2009-11-01

    This document is a reference guide to the Xyce Parallel Electronic Simulator, and is a companion document to the Xyce Users’ Guide. The focus of this document is (to the extent possible) exhaustively list device parameters, solver options, parser options, and other usage details of Xyce. This document is not intended to be a tutorial. Users who are new to circuit simulation are better served by the Xyce Users’ Guide.

  18. Xyce Parallel Electronic Simulator : reference guide, version 4.1.

    Energy Technology Data Exchange (ETDEWEB)

    Mei, Ting; Rankin, Eric Lamont; Thornquist, Heidi K.; Santarelli, Keith R.; Fixel, Deborah A.; Coffey, Todd Stirling; Russo, Thomas V.; Schiek, Richard Louis; Keiter, Eric Richard; Pawlowski, Roger Patrick

    2009-02-01

    This document is a reference guide to the Xyce Parallel Electronic Simulator, and is a companion document to the Xyce Users Guide. The focus of this document is (to the extent possible) exhaustively list device parameters, solver options, parser options, and other usage details of Xyce. This document is not intended to be a tutorial. Users who are new to circuit simulation are better served by the Xyce Users Guide.

  19. Xyce™ Parallel Electronic Simulator Reference Guide Version 6.8

    Energy Technology Data Exchange (ETDEWEB)

    Keiter, Eric R. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Aadithya, Karthik Venkatraman [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Mei, Ting [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Russo, Thomas V. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Schiek, Richard L. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Sholander, Peter E. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Thornquist, Heidi K. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Verley, Jason C. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

    2017-10-01

    This document is a reference guide to the Xyce Parallel Electronic Simulator, and is a companion document to the Xyce Users' Guide. The focus of this document is (to the extent possible) exhaustively list device parameters, solver options, parser options, and other usage details of Xyce . This document is not intended to be a tutorial. Users who are new to circuit simulation are better served by the Xyce Users' Guide.

  20. Xyce parallel electronic simulator reference guide, version 6.0.

    Energy Technology Data Exchange (ETDEWEB)

    Keiter, Eric R; Mei, Ting; Russo, Thomas V.; Schiek, Richard Louis; Thornquist, Heidi K.; Verley, Jason C.; Fixel, Deborah A.; Coffey, Todd S; Pawlowski, Roger P; Warrender, Christina E.; Baur, David Gregory.

    2013-08-01

    This document is a reference guide to the Xyce Parallel Electronic Simulator, and is a companion document to the Xyce Users Guide [1] . The focus of this document is (to the extent possible) exhaustively list device parameters, solver options, parser options, and other usage details of Xyce. This document is not intended to be a tutorial. Users who are new to circuit simulation are better served by the Xyce Users Guide [1] .

  1. Electronic structure of hcp transition metals

    DEFF Research Database (Denmark)

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

    1975-01-01

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

  2. Vlasov simulations of electron hole dynamics in inhomogeneous magnetic field

    Science.gov (United States)

    Kuzichev, Ilya; Vasko, Ivan; Agapitov, Oleksiy; Mozer, Forrest; Artemyev, Anton

    2017-04-01

    particular, our simulations suggest that slow EHs (which generation is usually attributed to the Buneman instability) can arise due to slowing down of fast EH generated by electron-beam instability. The estimate of the potential drop along EHs allow to estimate the parallel potential drop provided by EHs in a particular plasma system. 1. Matsumoto, H., H. Kojima, T. Miyatake, Y. Omura, M. Okada, I. Nagano, and M. Tsutsui, Electrotastic Solitary Waves (ESW) in the magnetotail: BEN wave forms observed by GEOTAIL, Geophys. Res. Lett., 21, 2915-2918, doi:10.1029/94GL01284, 1994. 2. Norgren, C., M. Andŕe, A. Vaivads, and Y. V. Khotyaintsev, Slow electron phase space holes: Magnetotail observations, Geophys. Res. Lett., 42, 1654-1661, doi:10.1002/2015GL063218, 2015. 3. Malaspina, D. M., J. R. Wygant, R. E. Ergun, G. D. Reeves, R. M. Skoug, and B. A. Larsen, Electric field structures and waves at plasma boundaries in the inner magnetosphere, Journal of Geophysical Research (Space Physics), 120, 4246-4263, doi:10.1002/2015JA021137, 2015. 4. Franz, J. R., P. M. Kintner, J. S. Pickett, and L.-J. Chen, Properties of small-amplitude electron phase-space holes observed by Polar, Journal of Geophysical Research (Space Physics), 110, A09212, doi:10.1029/2005JA011095, 2005. 5. Cattell, C., C. Neiman, J. Dombeck, J. Crumley, J. Wygant, C. A. Kletzing, W. K. Peterson, F. S. Mozer, and M. André (2003), Large amplitude solitary waves in and near the Earth's magnetosphere, magnetopause and bow shock: Polar and Cluster observations, Nonlinear Processes Geophys., 10, 13-26. 6. Mandrake, L., P. L. Pritchett, and F. V. Coroniti, Electron beam generated solitary structures in a nonuniform plasma system, Geophys. Res. Lett., 27, 2869-2872, doi:10.1029/2000GL003785, 2000. The work of I.K. was supported by Russian Foundation for Basic Research 16-32-00721 mol_a. The work of I.V., O.A. and F.M. was supported by JHU/APL contract 922613 (RBSPEFW).

  3. Experimental Benchmarking of Pu Electronic Structure

    International Nuclear Information System (INIS)

    Tobin, J.G.; Moore, K.T.; Chung, B.W.; Wall, M.A.; Schwartz, A.J.; Ebbinghaus, B.B.; Butterfield, M.T.; Teslich, N.E. Jr.; Bliss, R.A.; Morton, S.A.; Yu, S.W.; Komesu, T.; Waddill, G.D.; van der Laan, G.; Kutepov, A.L.

    2008-01-01

    The standard method to determine the band structure of a condensed phase material is to (1) obtain a single crystal with a well defined surface and (2) map the bands with angle resolved photoelectron spectroscopy (occupied or valence bands) and inverse photoelectron spectroscopy (unoccupied or conduction bands). Unfortunately, in the case of Pu, the single crystals of Pu are either nonexistent, very small and/or having poorly defined surfaces. Furthermore, effects such as electron correlation and a large spin-orbit splitting in the 5f states have further complicated the situation. Thus, we have embarked upon the utilization of unorthodox electron spectroscopies, to circumvent the problems caused by the absence of large single crystals of Pu with well-defined surfaces. Our approach includes the techniques of resonant photoelectron spectroscopy, x-ray absorption spectroscopy, electron energy loss spectroscopy, Fano Effect measurements, and Bremstrahlung Isochromat Spectroscopy, including the utilization of micro-focused beams to probe single-crystallite regions of polycrystalline Pu samples.

  4. Deep learning and the electronic structure problem

    Science.gov (United States)

    Mills, Kyle; Spanner, Michael; Tamblyn, Isaac

    In the past decade, the fields of artificial intelligence and computer vision have progressed remarkably. Supported by the enthusiasm of large tech companies, as well as significant hardware advances and the utilization of graphical processing units to accelerate computations, deep neural networks (DNN) are gaining momentum as a robust choice for many diverse machine learning applications. We have demonstrated the ability of a DNN to solve a quantum mechanical eigenvalue equation directly, without the need to compute a wavefunction, and without knowledge of the underlying physics. We have trained a convolutional neural network to predict the total energy of an electron in a confining, 2-dimensional electrostatic potential. We numerically solved the one-electron Schrödinger equation for millions of electrostatic potentials, and used this as training data for our neural network. Four classes of potentials were assessed: the canonical cases of the harmonic oscillator and infinite well, and two types of randomly generated potentials for which no analytic solution is known. We compare the performance of the neural network and consider how these results could lead to future advances in electronic structure theory.

  5. Simulations of space charge neutralization in a magnetized electron cooler

    Energy Technology Data Exchange (ETDEWEB)

    Gerity, James [Texas A-M; McIntyre, Peter M. [Texas A-M; Bruhwiler, David Leslie [RadiaSoft, Boulder; Hall, Christopher [RadiaSoft, Boulder; Moens, Vince Jan [Ecole Polytechnique, Lausanne; Park, Chong Shik [Fermilab; Stancari, Giulio [Fermilab

    2017-02-02

    Magnetized electron cooling at relativistic energies and Ampere scale current is essential to achieve the proposed ion luminosities in a future electron-ion collider (EIC). Neutralization of the space charge in such a cooler can significantly increase the magnetized dynamic friction and, hence, the cooling rate. The Warp framework is being used to simulate magnetized electron beam dynamics during and after the build-up of neutralizing ions, via ionization of residual gas in the cooler. The design follows previous experiments at Fermilab as a verification case. We also discuss the relevance to EIC designs.

  6. Specs: Simulation Program for Electronic Circuits and Systems

    Science.gov (United States)

    de Geus, Aart Jan

    Simulation tools are central to the development and verification of very large scale integrated circuits. Circuit simulation has been used for over two decades to verify the behavior of designs. Recently the introduction of switch-level simulators which model MOS transistors in terms of switches has helped to overcome the long runtimes associated with full circuit simulation. Used strictly for functional verification and fault simulation, switch -level simulation can only give very rough estimates of the timing of a circuit. In this dissertation an approach is presented which adds a timing capability to switch-level simulators at relatively little extra CPU cost. A new logic state concept is introduced which consists of a set of discrete voltage steps. Signals are known only in terms of these states thus allowing all current computations to be table driven. State changes are scheduled in the same fashion as in the case of gate-level simulators, making the simulator event-driven. The simulator is of mixed-mode nature in that it can model portions of a design at either the gate or transistor level. In order to represent the "unknown" state, a signal consists of both an upper and a lower bound defining a signal envelope. Both bounds are expressed in terms of states. In order to speed up the simulation, MOS networks are subdivided in small pull-up and pull-down transistor configurations that can be preanalysed and prepared for fast evaluation during the simulation. These concepts have been implemented in the program SPECS (Simulation Program For Electronic Circuits and Systems) and examples of simulations are given.

  7. Simulation of Electron Beam Trajectory of Thermionic Electron Gun Type with Pierce Electrode

    International Nuclear Information System (INIS)

    Suprapto; Djoko-SP; Djasiman

    2000-01-01

    The simulation of electron beam trajectory for electron gun of electron beam machine has been done. The simulation is carried out according to mechanical design of the electron gun. The simulation is carried out by using the software made by Andrzej Soltan Institute for Nuclear Studies, Swierk-Poland. The result obtained from simulation is approximately parallel electron beam trajectory of 20 mA beam current at 0.66 kV anode voltage, 15 mm cathode-anode distance and 67.5 o cathode angle. Arrangement of electron gun and accelerating tube with 15 kV voltage between anode and the first electrode of accelerating tube yields focus distance of 34 mm from the to cathode. To obtain the approximately parallel beam trajectory which has -0.03 o entrance angles to accelerating tube, the suitable cathode-anode voltage is 12.66 kV. With the entrance angle of -0.03 o it is expected that the electron beam can be accelerated and the beam profile has a small divergence after passing the accelerating tube. (author)

  8. Structure and navigation for electronic publishing

    Science.gov (United States)

    Tillinghast, John; Beretta, Giordano B.

    1998-01-01

    The sudden explosion of the World Wide Web as a new publication medium has given a dramatic boost to the electronic publishing industry, which previously was a limited market centered around CD-ROMs and on-line databases. While the phenomenon has parallels to the advent of the tabloid press in the middle of last century, the electronic nature of the medium brings with it the typical characteristic of 4th wave media, namely the acceleration in its propagation speed and the volume of information. Consequently, e-publications are even flatter than print media; Shakespeare's Romeo and Juliet share the same computer screen with a home-made plagiarized copy of Deep Throat. The most touted tool for locating useful information on the World Wide Web is the search engine. However, due to the medium's flatness, sought information is drowned in a sea of useless information. A better solution is to build tools that allow authors to structure information so that it can easily be navigated. We experimented with the use of ontologies as a tool to formulate structures for information about a specific topic, so that related concepts are placed in adjacent locations and can easily be navigated using simple and ergonomic user models. We describe our effort in building a World Wide Web based photo album that is shared among a small network of people.

  9. Electronic structure and superconductivity of fcc Cr

    International Nuclear Information System (INIS)

    Xu, J.; Freeman, A.J.; Jarlborg, T.; Brodsky, M.B.

    1984-01-01

    Results of self-consistent electronic structure calculations are reported for metastable fcc Cr metal. Unlike the case of bcc Cr which has E/sub F/ at a minimum in the density of states (DOS), the DOS at E/sub F/ in fcc Cr is at a peak making this one of the higher-DOS metals with the fcc structure (e.g., comparable with that of Ni and Pt). A calculated Stoner factor of 0.82 indicates that ferromagnetic ordering is not expected. Calculations of the electron-phonon coupling parameter lambda and superconducting transition temperature T/sub c/ were made using the rigid-ion approximation and strong-coupling theory with various estimates of the (unknown) phonon contribution. We conclude that T/sub c/'sroughly-equal2.5 K are reasonable, although they are substantially smaller than the T/sub c/roughly-equal10 K derived from measurements on Au-Cr-Au sandwiches

  10. Simulation of loss electron in vacuum magnetically insulated transmission lines

    International Nuclear Information System (INIS)

    Zhang Pengfei; Li Yongdong; Liu Chunliang; Wang Hongguang; Guo Fan; Yang Hailiang; Qiu Aici; Su Zhaofeng; Sun Jianfeng; Sun Jiang; Gao Yi

    2011-01-01

    In the beginning of magnetic insulated period, loss electron in coaxial vacuum magnetically insulated transmission line (MITL) strikes anode and the bremsstrahlung photons are generated in the mean time. Based on the self-limited flow model, velocity in direction of energy transport, energy spectrum and angular distribution of loss electron are simulated by PIC code, energy spectrum of bremsstrahlung photons as well calculated though Monte Carlo method. Computational results show that the velocity of loss electron is less than 2.998 x 108 m/s, the angular excursion of electron is not much in a board extent of energy spectrum. These results show an indirect diagnosis of vacuum insulted transmission line working status based on loss electron bremsstrahlung. (authors)

  11. Lowest order in inelastic tunneling approximation : efficient scheme for simulation of inelastic electron tunneling data

    NARCIS (Netherlands)

    Rossen, E.T.R.; Flipse, C.F.J.; Cerda, J.I.

    2013-01-01

    We have developed an efficient and accurate formalism which allows the simulation at the ab initio level of inelastic electron tunneling spectroscopy data under a scanning tunneling microscope setup. It exploits fully the tunneling regime by carrying out the structural optimization and vibrational

  12. Structural and electronic properties of carbon nanotubes under hydrostatic pressures

    International Nuclear Information System (INIS)

    Zhang Ying; Cao Juexian; Yang Wei

    2008-01-01

    We studied the structural and electronic properties of carbon nanotubes under hydrostatic pressures based on molecular dynamics simulations and first principles band structure calculations. It is found that carbon nanotubes experience a hard-to-soft transition as external pressure increases. The bulk modulus of soft phase is two orders of magnitude smaller than that of hard phase. The band structure calculations show that band gap of (10, 0) nanotube increases with the increase of pressure at low pressures. Above a critical pressure (5.70GPa), band gap of (10, 0) nanotube drops rapidly and becomes zero at 6.62GPa. Moreover, the calculated charge density shows that a large pressure can induce an sp 2 -to-sp 3 bonding transition, which is confirmed by recent experiments on deformed carbon nanotubes

  13. Geometric and electronic structures of small GaN clusters

    Energy Technology Data Exchange (ETDEWEB)

    Song Bin; Cao Peilin

    2004-08-02

    The geometric and electronic structures of Ga{sub x}N{sub y} (x+y{<=}8) clusters have been calculated using a full-potential linear-muffin-tin-orbital method, combined with molecular dynamics and simulated annealing techniques. It is found that the structures, binding energies and HOMO-LUMO gaps of these clusters strongly depend on their size and composition. The lowest energy structures of these clusters are obtained, and the trends in the geometries are discussed. The binding energy of the cluster increases as the size of cluster increases. N-rich cluster has larger binding energy than Ga-rich ones. The HOMO-LUMO gaps of these clusters are evaluated.

  14. X-ray and photoelectron spectroscopy of the structure, reactivity, and electronic structure of semiconductor nanocrystals

    Energy Technology Data Exchange (ETDEWEB)

    Hamad, Kimberly Sue [Univ. of California, Berkeley, CA (United States)

    2000-01-01

    Semiconductor nanocrystals are a system which has been the focus of interest due to their size dependent properties and their possible use in technological applications. Many chemical and physical properties vary systematically with the size of the nanocrystal and thus their study enables the investigation of scaling laws. Due to the increasing surface to volume ratio as size is decreased, the surfaces of nanocrystals are expected to have a large influence on their electronic, thermodynamic, and chemical behavior. In spite of their importance, nanocrystal surfaces are still relatively uncharacterized in terms of their structure, electronic properties, bonding, and reactivity. Investigation of nanocrystal surfaces is currently limited by what techniques to use, and which methods are suitable for nanocrystals is still being determined. This work presents experiments using x-ray and electronic spectroscopies to explore the structure, reactivity, and electronic properties of semiconductor (CdSe, InAs) nanocrystals and how they vary with size. Specifically, x-ray absorption near edge spectroscopy (XANES) in conjunction with multiple scattering simulations affords information about the structural disorder present at the surface of the nanocrystal. X-ray photoelectron spectroscopy (XPS) and ultra-violet photoelectron spectroscopy (UPS) probe the electronic structure in terms of hole screening, and also give information about band lineups when the nanocrystal is placed in electric contact with a substrate. XPS of the core levels of the nanocrystal as a function of photo-oxidation time yields kinetic data on the oxidation reaction occurring at the surface of the nanocrystal.

  15. Simulation Tools for Power Electronics Courses Based on Java Technologies

    Science.gov (United States)

    Canesin, Carlos A.; Goncalves, Flavio A. S.; Sampaio, Leonardo P.

    2010-01-01

    This paper presents interactive power electronics educational tools. These interactive tools make use of the benefits of Java language to provide a dynamic and interactive approach to simulating steady-state ideal rectifiers (uncontrolled and controlled; single-phase and three-phase). Additionally, this paper discusses the development and use of…

  16. Developments in the electron gun simulation program, EGUN

    International Nuclear Information System (INIS)

    Herrmannsfeldt, W.B.

    1994-11-01

    This paper discusses the developments in the electron gun simulation programs that are based on EGUN with its derivatives and supporting programs. Much of the code development has been inspired by technology changes in computer hardware; the implications of this evolution on EGN2 are discussed. Some examples and a review of the capabilities of the EGUN family are described

  17. Developments in the electron gun simulation program, EGUN

    Science.gov (United States)

    Herrmannsfeldt, W. B.

    1995-07-01

    This paper discusses the developments in the electron gun simulation programs that are based on EGUN with its derivatives and supporting programs. Much of the code development has been inspired by technology changes in computer hardware; the implications of this evolution on EGN2 are discussed. Some examples and a review of the capabilities of the EGUN family are described.

  18. Simulation of tail distributions in electron-positron circular colliders

    International Nuclear Information System (INIS)

    Irwin, J.

    1992-02-01

    In addition to the Gaussian shaped core region, particle bunches in electron-positron circular colliders have a rarefied halo region of importance in determining beam lifetimes and backgrounds in particle detectors. A method is described which allows simulation of halo particle distributions

  19. Three-dimensional simulations of free-electron laser physics

    International Nuclear Information System (INIS)

    McVey, B.D.

    1985-09-01

    A computer code has been developed to simulate three-dimensional free-electron laser physics. A mathematical formulation of the FEL equations is presented, and the numerical solution of the problem is described. Sample results from the computer code are discussed. 23 refs., 6 figs., 2 tabs

  20. Quantum simulations of small electron-hole complexes

    International Nuclear Information System (INIS)

    Lee, M.A.; Kalia, R.K.; Vashishta, P.D.

    1984-09-01

    The Green's Function Monte Carlo method is applied to the calculation of the binding energies of electron-hole complexes in semiconductors. The quantum simulation method allows the unambiguous determination of the ground state energy and the effects of band anisotropy on the binding energy. 22 refs., 1 fig

  1. Electronic structure of Ca, Sr, and Ba under pressure.

    Science.gov (United States)

    Animalu, A. O. E.; Heine, V.; Vasvari, B.

    1967-01-01

    Electronic band structure calculations phase of Ca, Sr and Ba over wide range of atomic volumes under pressure electronic band structure calculations for fcc phase of Ca, Sr and Ba over wide range of atomic volumes under pressure electronic band structure calculations for fcc phase of Ca, Sr and Ba over wide range of atomic volumes under pressure

  2. Communication: Relaxation-limited electronic currents in extended reservoir simulations

    Science.gov (United States)

    Gruss, Daniel; Smolyanitsky, Alex; Zwolak, Michael

    2017-10-01

    Open-system approaches are gaining traction in the simulation of charge transport in nanoscale and molecular electronic devices. In particular, "extended reservoir" simulations, where explicit reservoir degrees of freedom are present, allow for the computation of both real-time and steady-state properties but require relaxation of the extended reservoirs. The strength of this relaxation, γ, influences the conductance, giving rise to a "turnover" behavior analogous to Kramers turnover in chemical reaction rates. We derive explicit, general expressions for the weak and strong relaxation limits. For weak relaxation, the conductance increases linearly with γ and every electronic state of the total explicit system contributes to the electronic current according to its "reduced" weight in the two extended reservoir regions. Essentially, this represents two conductors in series—one at each interface with the implicit reservoirs that provide the relaxation. For strong relaxation, a "dual" expression-one with the same functional form-results, except now proportional to 1/γ and dependent on the system of interest's electronic states, reflecting that the strong relaxation is localizing electrons in the extended reservoirs. Higher order behavior (e.g., γ2 or 1/γ2) can occur when there is a gap in the frequency spectrum. Moreover, inhomogeneity in the frequency spacing can give rise to a pseudo-plateau regime. These findings yield a physically motivated approach to diagnosing numerical simulations and understanding the influence of relaxation, and we examine their occurrence in both simple models and a realistic, fluctuating graphene nanoribbon.

  3. Molecular electronics: insight from first-principles transport simulations.

    Science.gov (United States)

    Paulsson, Magnus; Frederiksen, Thomas; Brandbyge, Mads

    2010-01-01

    Conduction properties of nanoscale contacts can be studied using first-principles simulations. Such calculations give insight into details behind the conductance that is not readily available in experiments. For example, we may learn how the bonding conditions of a molecule to the electrodes affect the electronic transport. Here we describe key computational ingredients and discuss these in relation to simulations for scanning tunneling microscopy (STM) experiments with C60 molecules where the experimental geometry is well characterized. We then show how molecular dynamics simulations may be combined with transport calculations to study more irregular situations, such as the evolution of a nanoscale contact with the mechanically controllable break-junction technique. Finally we discuss calculations of inelastic electron tunnelling spectroscopy as a characterization technique that reveals information about the atomic arrangement and transport channels.

  4. Electronic structure of MnSi : The role of electron-electron interactions

    NARCIS (Netherlands)

    Carbone, F; Zangrando, M; Brinkman, A; Nicolaou, A; Bondino, F; Magnano, E; Nugroho, A. A.; Parmigiani, F; Jarlborg, T; van der Marel, D

    We present an experimental study of the electronic structure of MnSi. Using x-ray absorption spectroscopy (XAS), x-ray photoemission, and x-ray fluorescence, we provide experimental evidence that MnSi has a mixed valence ground state. We show that self-consistent local density approximation

  5. Electronic structure of MnSi: The role of electron-electron interactions

    NARCIS (Netherlands)

    Carbone, F.; Zangrando, M.; Brinkman, Alexander; Nicolaou, A.; Bondino, F.; Magnano, E.; Nugroho, A.A.; Parmigiani, F.; Jarlborg, Th.; van der Marel, D.

    2006-01-01

    We present an experimental study of the electronic structure of MnSi. Using x-ray absorption spectroscopy (XAS), x-ray photoemission, and x-ray fluorescence, we provide experimental evidence that MnSi has a mixed valence ground state. We show that self-consistent local density approximation

  6. Fingerprint-based structure retrieval using electron density.

    Science.gov (United States)

    Yin, Shuangye; Dokholyan, Nikolay V

    2011-03-01

    We present a computational approach that can quickly search a large protein structural database to identify structures that fit a given electron density, such as determined by cryo-electron microscopy. We use geometric invariants (fingerprints) constructed using 3D Zernike moments to describe the electron density, and reduce the problem of fitting of the structure to the electron density to simple fingerprint comparison. Using this approach, we are able to screen the entire Protein Data Bank and identify structures that fit two experimental electron densities determined by cryo-electron microscopy. Copyright © 2010 Wiley-Liss, Inc.

  7. Short-duration Electron Precipitation Studied by Test Particle Simulation

    Directory of Open Access Journals (Sweden)

    Jaejin Lee

    2015-12-01

    Full Text Available Energy spectra of electron microbursts from 170 keV to 340 keV have been measured by the solid-state detectors aboard the low-altitude (680 km polar-orbiting Korean STSAT-1 (Science and Technology SATellite. These measurements have revealed two important characteristics unique to the microbursts: (1 They are produced by a fast-loss cone-filling process in which the interaction time for pitch-angle scattering is less than 50 ms and (2 The e-folding energy of the perpendicular component is larger than that of the parallel component, and the loss cone is not completely filled by electrons. To understand how wave-particle interactions could generate microbursts, we performed a test particle simulation and investigated how the waves scattered electron pitch angles within the timescale required for microburst precipitation. The application of rising-frequency whistler-mode waves to electrons of different energies moving in a dipole magnetic field showed that chorus magnetic wave fields, rather than electric fields, were the main cause of microburst events, which implied that microbursts could be produced by a quasi-adiabatic process. In addition, the simulation results showed that high-energy electrons could resonate with chorus waves at high magnetic latitudes where the loss cone was larger, which might explain the decreased e-folding energy of precipitated microbursts compared to that of trapped electrons.

  8. Theory and Simulation of an Inverse Free Electron Laser Experiment

    Science.gov (United States)

    Guo, S. K.; Bhattacharjee, A.; Fang, J. M.; Marshall, T. C.

    1996-11-01

    An experimental demonstration of the acceleration of electrons using a high power CO2 laser in an inverse free electron laser (IFEL) is underway at the Brookhaven National Laboratory. This experiment has generated data, which we are attempting to simulate. Included in our studies are such effects as: a low-loss metallic waveguide with a dielectric coating on the walls; multi-mode coupling due to self-consistent interaction between the electrons and the optical wave; space charge (which is significant at lower laser power); energy-spread of the electrons; arbitrary wiggler field profile; and slippage. Two types of wiggler profile have been considered: a linear taper of the period, and a step-taper of the period (the period is ~ 3cm, the field is ~ 1T, and the wiggler length is 47cm). The energy increment of the electrons ( ~ 1-2%) is analyzed in detail as a function of laser power, wiggler parameters, and the initial beam energy (40MeV). For laser power ~ 0.5GW, the predictions of the simulations are in good accord with experimental results. A matter currently under study is the discrepancy between theory and observations for the electron energy distribution observed at the end of the IFEL. This work is supported by the Department of Energy.

  9. Numerical simulation of RCS for carrier electronic warfare airplanes

    Directory of Open Access Journals (Sweden)

    Yue Kuizhi

    2015-04-01

    Full Text Available This paper studies the radar cross section (RCS of carrier electronic warfare airplanes. Under the typical naval operations section, the mathematical model of the radar wave’s pitch angle incidence range analysis is established. Based on the CATIA software, considering dynamic deflections of duck wing leading edge flaps, flaperons, horizontal tail, and rudder, as well as aircraft with air-to-air missile, anti-radiation missile, electronic jamming pod, and other weapons, the 3D models of carrier electronic warfare airplanes Model A and Model B with weapons were established. Based on the physical optics method and the equivalent electromagnetic flow method, by the use of the RCSAnsys software, the characteristics of carrier electronic warfare airplanes’ RCS under steady and dynamic flights were simulated under the UHF, X, and S radar bands. This paper researches the detection probability of aircraft by radars under the condition of electronic warfare, and completes the mathematical statistical analysis of the simulation results. The results show that: The Model A of carrier electronic warfare airplane is better than Model B on stealth performance and on discover probability by radar detection effectively.

  10. Subset simulation for structural reliability sensitivity analysis

    International Nuclear Information System (INIS)

    Song Shufang; Lu Zhenzhou; Qiao Hongwei

    2009-01-01

    Based on two procedures for efficiently generating conditional samples, i.e. Markov chain Monte Carlo (MCMC) simulation and importance sampling (IS), two reliability sensitivity (RS) algorithms are presented. On the basis of reliability analysis of Subset simulation (Subsim), the RS of the failure probability with respect to the distribution parameter of the basic variable is transformed as a set of RS of conditional failure probabilities with respect to the distribution parameter of the basic variable. By use of the conditional samples generated by MCMC simulation and IS, procedures are established to estimate the RS of the conditional failure probabilities. The formulae of the RS estimator, its variance and its coefficient of variation are derived in detail. The results of the illustrations show high efficiency and high precision of the presented algorithms, and it is suitable for highly nonlinear limit state equation and structural system with single and multiple failure modes

  11. Electromagnetic radiation of electrons in periodic structures

    International Nuclear Information System (INIS)

    Potylitsyn, Alexander Petrovich

    2011-01-01

    Periodic magnetic structures (undulators) are widely used in accelerators to generate monochromatic undulator radiation (UR) in the range from far infrared to the hard X-ray region. Another periodic crystalline structure is used to produce quasimonochromatic polarized photon beams via the coherent bremsstrahlung mechanism (CBS). Due to such characteristics as monochromaticity, polarization and adjustability, these types of radiation is of large interest for applied and basic research of accelerator-emitted radiation. The book provides a detailed overview of the fundamental principles behind electromagnetic radiation emitted from accelerated charged particles (e.g. UR, CBS, radiation of fast electrons in Laser flash fields) as well as a unified description of relatively new radiation mechanisms which attracted great interest in recent years. This are the so-called polarization radiation excited by the Coulomb field of incident particles in periodic structures, parametric X-rays, resonant transition radiation and the Smith-Purcell effect. Characteristics of such radiation sources and perspectives of their usage are discussed. The recent experimental results as well as their interpretation are presented. (orig.)

  12. Quantum Monte Carlo for electronic structure: Recent developments and applications

    International Nuclear Information System (INIS)

    Rodriguez, M.M.S.; Lawrence Berkeley Lab., CA

    1995-04-01

    Quantum Monte Carlo (QMC) methods have been found to give excellent results when applied to chemical systems. The main goal of the present work is to use QMC to perform electronic structure calculations. In QMC, a Monte Carlo simulation is used to solve the Schroedinger equation, taking advantage of its analogy to a classical diffusion process with branching. In the present work the author focuses on how to extend the usefulness of QMC to more meaningful molecular systems. This study is aimed at questions concerning polyatomic and large atomic number systems. The accuracy of the solution obtained is determined by the accuracy of the trial wave function's nodal structure. Efforts in the group have given great emphasis to finding optimized wave functions for the QMC calculations. Little work had been done by systematically looking at a family of systems to see how the best wave functions evolve with system size. In this work the author presents a study of trial wave functions for C, CH, C 2 H and C 2 H 2 . The goal is to study how to build wave functions for larger systems by accumulating knowledge from the wave functions of its fragments as well as gaining some knowledge on the usefulness of multi-reference wave functions. In a MC calculation of a heavy atom, for reasonable time steps most moves for core electrons are rejected. For this reason true equilibration is rarely achieved. A method proposed by Batrouni and Reynolds modifies the way the simulation is performed without altering the final steady-state solution. It introduces an acceleration matrix chosen so that all coordinates (i.e., of core and valence electrons) propagate at comparable speeds. A study of the results obtained using their proposed matrix suggests that it may not be the optimum choice. In this work the author has found that the desired mixing of coordinates between core and valence electrons is not achieved when using this matrix. A bibliography of 175 references is included

  13. Detailed Monte Carlo simulation of electron elastic scattering

    International Nuclear Information System (INIS)

    Chakarova, R.

    1994-04-01

    A detailed Monte Carlo model is described which simulates the transport of electrons penetrating a medium without energy loss. The trajectory of each electron is constructed as a series of successive interaction events - elastic or inelastic scattering. Differential elastic scattering cross sections, elastic and inelastic mean free paths are used to describe the interaction process. It is presumed that the cross sections data are available and the Monte Carlo algorithm does not include their evaluation. Electrons suffering successive elastic collisions are followed until they escape from the medium or (if the absorption is negligible) their path length exceeds a certain value. The inelastic events are thus treated as absorption. The medium geometry is a layered infinite slab. The electron source could be an incident electron beam or electrons created inside the material. The objective is to obtain the angular distribution, the path length and depth distribution and the collision number distribution of electrons emitted through the surface of the medium. The model is applied successfully to electrons with energy between 0.4 and 20 keV reflected from semi-infinite homogeneous materials with different scattering properties. 16 refs, 9 figs

  14. Simulation of electron thermal transport in H-mode discharges

    International Nuclear Information System (INIS)

    Rafiq, T.; Pankin, A. Y.; Bateman, G.; Kritz, A. H.; Halpern, F. D.

    2009-01-01

    Electron thermal transport in DIII-D H-mode tokamak plasmas [J. L. Luxon, Nucl. Fusion 42, 614 (2002)] is investigated by comparing predictive simulation results for the evolution of electron temperature profiles with experimental data. The comparison includes the entire profile from the magnetic axis to the bottom of the pedestal. In the simulations, carried out using the automated system for transport analysis (ASTRA) integrated modeling code, different combinations of electron thermal transport models are considered. The combinations include models for electron temperature gradient (ETG) anomalous transport and trapped electron mode (TEM) anomalous transport, as well as a model for paleoclassical transport [J. D. Callen, Nucl. Fusion 45, 1120 (2005)]. It is found that the electromagnetic limit of the Horton ETG model [W. Horton et al., Phys. Fluids 31, 2971 (1988)] provides an important contribution near the magnetic axis, which is a region where the ETG mode in the GLF23 model [R. E. Waltz et al., Phys. Plasmas 4, 2482 (1997)] is below threshold. In simulations of DIII-D discharges, the observed shape of the H-mode edge pedestal is produced when transport associated with the TEM component of the GLF23 model is suppressed and transport given by the paleoclassical model is included. In a study involving 15 DIII-D H-mode discharges, it is found that with a particular combination of electron thermal transport models, the average rms deviation of the predicted electron temperature profile from the experimental profile is reduced to 9% and the offset to -4%.

  15. Computer simulation of electronic excitation in atomic collision cascades

    International Nuclear Information System (INIS)

    Duvenbeck, A.

    2007-01-01

    The impact of an keV atomic particle onto a solid surface initiates a complex sequence of collisions among target atoms in a near-surface region. The temporal and spatial evolution of this atomic collision cascade leads to the emission of particles from the surface - a process usually called sputtering. In modern surface analysis the so called SIMS technology uses the flux of sputtered particles as a source of information on the microscopical stoichiometric structure in the proximity of the bombarded surface spots. By laterally varying the bombarding spot on the surface, the entire target can be scanned and chemically analyzed. However, the particle detection, which bases upon deflection in electric fields, is limited to those species that leave the surface in an ionized state. Due to the fact that the ionized fraction of the total flux of sputtered atoms often only amounts to a few percent or even less, the detection is often hampered by rather low signals. Moreover, it is well known, that the ionization probability of emitted particles does not only depend on the elementary species, but also on the local environment from which a particle leaves the surface. Therefore, the measured signals for different sputtered species do not necessarily represent the stoichiometric composition of the sample. In the literature, this phenomenon is known as the Matrix Effect in SIMS. In order to circumvent this principal shortcoming of SIMS, the present thesis develops an alternative computer simulation concept, which treats the electronic energy losses of all moving atoms as excitation sources feeding energy into the electronic sub-system of the solid. The particle kinetics determining the excitation sources are delivered by classical molecular dynamics. The excitation energy calculations are combined with a diffusive transport model to describe the spread of excitation energy from the initial point of generation. Calculation results yield a space- and time-resolved excitation

  16. Computer simulation of electronic excitation in atomic collision cascades

    Energy Technology Data Exchange (ETDEWEB)

    Duvenbeck, A.

    2007-04-05

    The impact of an keV atomic particle onto a solid surface initiates a complex sequence of collisions among target atoms in a near-surface region. The temporal and spatial evolution of this atomic collision cascade leads to the emission of particles from the surface - a process usually called sputtering. In modern surface analysis the so called SIMS technology uses the flux of sputtered particles as a source of information on the microscopical stoichiometric structure in the proximity of the bombarded surface spots. By laterally varying the bombarding spot on the surface, the entire target can be scanned and chemically analyzed. However, the particle detection, which bases upon deflection in electric fields, is limited to those species that leave the surface in an ionized state. Due to the fact that the ionized fraction of the total flux of sputtered atoms often only amounts to a few percent or even less, the detection is often hampered by rather low signals. Moreover, it is well known, that the ionization probability of emitted particles does not only depend on the elementary species, but also on the local environment from which a particle leaves the surface. Therefore, the measured signals for different sputtered species do not necessarily represent the stoichiometric composition of the sample. In the literature, this phenomenon is known as the Matrix Effect in SIMS. In order to circumvent this principal shortcoming of SIMS, the present thesis develops an alternative computer simulation concept, which treats the electronic energy losses of all moving atoms as excitation sources feeding energy into the electronic sub-system of the solid. The particle kinetics determining the excitation sources are delivered by classical molecular dynamics. The excitation energy calculations are combined with a diffusive transport model to describe the spread of excitation energy from the initial point of generation. Calculation results yield a space- and time-resolved excitation

  17. Contributions to reinforced concrete structures numerical simulations

    International Nuclear Information System (INIS)

    Badel, P.B.

    2001-07-01

    In order to be able to carry out simulations of reinforced concrete structures, it is necessary to know two aspects: the behaviour laws have to reflect the complex behaviour of concrete and a numerical environment has to be developed in order to avoid to the user difficulties due to the softening nature of the behaviour. This work deals with these two subjects. After an accurate estimation of two behaviour models (micro-plan and mesoscopic models), two damage models (the first one using a scalar variable, the other one a tensorial damage of the 2 order) are proposed. These two models belong to the framework of generalized standard materials, which renders their numerical integration easy and efficient. A method of load control is developed in order to make easier the convergence of the calculations. At last, simulations of industrial structures illustrate the efficiency of the method. (O.M.)

  18. Electron Liquids in Semiconductor Quantum Structures

    International Nuclear Information System (INIS)

    Pinczuk, Aron

    2009-01-01

    The groups led by Stormer and Pinczuk have focused this project on goals that seek the elucidation of novel many-particle effects that emerge in two-dimensional electron systems (2DES) as the result from fundamental quantum interactions. This experimental research is conducted under extreme conditions of temperature and magnetic field. From the materials point of view, the ultra-high mobility systems in GaAs/AlGaAs quantum structures continue to be at the forefront of this research. The newcomer materials are based on graphene, a single atomic layer of graphite. The graphene research is attracting enormous attention from many communities involved in condensed matter research. The investigated many-particle phenomena include the integer and fractional quantum Hall effect, composite fermions, and Dirac fermions, and a diverse group of electron solid and liquid crystal phases. The Stormer group performed magneto-transport experiments and far-infrared spectroscopy, while the Pinczuk group explores manifestations of such phases in optical spectra.

  19. Electrons and photons in periodic structures

    DEFF Research Database (Denmark)

    Pedersen, Jesper Goor

    . In particular, the modulation leads to the emergence of band gaps, which are accompanied by a strongly modified density of states near and within the band gap. The main focus is on two applications of such modified densities of states. Firstly, the intentional introduction of defects in an otherwise perfectly...... periodic modulation of an electron gas leads to the emergence of localized defect states with energies within the band gap, where no propagating modes exist. Secondly, the divergence of the photonic density of states near a photonic band gap leads to strongly modified light-matter interactions, which has...... of the density of states near the band gap edge. Using a perturbative approach, we demonstrate certain limits of the attainable slow down factors due to broadening of electromagnetic modes. We discuss the effect of damping due to a finite conductivity as well as structural disorder, and provide a common...

  20. Electronic structure of single crystal C60

    International Nuclear Information System (INIS)

    Wu, J.; Shen, Z.X.; Dessau, D.S.; Cao, R.; Marshall, D.S.; Pianetta, P.; Lindau, I.; Yang, X.; Terry, J.; King, D.M.; Wells, B.O.; Elloway, D.; Wendt, H.R.; Brown, C.A.; Hunziker, H.; Vries, M.S. de

    1992-01-01

    We report angle-resolved photoemission data from single crystals of C 60 cleaved in UHV. Unlike the other forms of pure carbon, the valence band spectrum of C 60 consists of many sharp features that can be essentially accounted for by the quantum chemical calculations describing individual molecules. This suggests that the electronic structure of solid C 60 is mainly determined by the bonding interactions within the individual molecules. We also observe remarkable intensity modulations of the photoemission features as a function of photon energy, suggesting strong final state effects. Finally, we address the issue of the band width of the HOMO state of C 60 . We assert that the width of the photoemission peak of C 60 does not reflect the intrinsic band width because it is broadened by the non 0-0 transitions via the Franck-Condon principle. Our view point provides a possible reconciliation between these photoemission data and those measured by other techniques. (orig.)

  1. Multilevel domain decomposition for electronic structure calculations

    International Nuclear Information System (INIS)

    Barrault, M.; Cances, E.; Hager, W.W.; Le Bris, C.

    2007-01-01

    We introduce a new multilevel domain decomposition method (MDD) for electronic structure calculations within semi-empirical and density functional theory (DFT) frameworks. This method iterates between local fine solvers and global coarse solvers, in the spirit of domain decomposition methods. Using this approach, calculations have been successfully performed on several linear polymer chains containing up to 40,000 atoms and 200,000 atomic orbitals. Both the computational cost and the memory requirement scale linearly with the number of atoms. Additional speed-up can easily be obtained by parallelization. We show that this domain decomposition method outperforms the density matrix minimization (DMM) method for poor initial guesses. Our method provides an efficient preconditioner for DMM and other linear scaling methods, variational in nature, such as the orbital minimization (OM) procedure

  2. Numerical simulation of transient moisture transfer into an electronic enclosure

    International Nuclear Information System (INIS)

    Nasirabadi, P. Shojaee; Jabbari, M.; Hattel, J. H.

    2016-01-01

    Electronic systems are sometimes exposed to harsh environmental conditions of temperature and humidity. Moisture transfer into electronic enclosures and condensation can cause several problems such as corrosion and alteration in thermal stresses. It is therefore essential to study the local climate inside the enclosures to be able to protect the electronic systems. In this work, moisture transfer into a typical electronic enclosure is numerically studied using CFD. In order to reduce the CPU-time and make a way for subsequent factorial design analysis, a simplifying modification is applied in which the real 3D geometry is approximated by a 2D axial symmetry one. The results for 2D and 3D models were compared in order to calibrate the 2D representation. Furthermore, simulation results were compared with experimental data and good agreement was found.

  3. Numerical simulation of transient moisture transfer into an electronic enclosure

    Energy Technology Data Exchange (ETDEWEB)

    Nasirabadi, P. Shojaee; Jabbari, M.; Hattel, J. H. [Process Modelling Group, Department of Mechanical Engineering, Technical University of Denmark, Nils Koppels Allé, 2800 Kgs. Lyngby (Denmark)

    2016-06-08

    Electronic systems are sometimes exposed to harsh environmental conditions of temperature and humidity. Moisture transfer into electronic enclosures and condensation can cause several problems such as corrosion and alteration in thermal stresses. It is therefore essential to study the local climate inside the enclosures to be able to protect the electronic systems. In this work, moisture transfer into a typical electronic enclosure is numerically studied using CFD. In order to reduce the CPU-time and make a way for subsequent factorial design analysis, a simplifying modification is applied in which the real 3D geometry is approximated by a 2D axial symmetry one. The results for 2D and 3D models were compared in order to calibrate the 2D representation. Furthermore, simulation results were compared with experimental data and good agreement was found.

  4. Design, simulation and construction of quadrupole magnets for focusing electron beam in powerful industrial electron accelerator

    Directory of Open Access Journals (Sweden)

    S KH Mousavi

    2015-09-01

    Full Text Available In this paper the design and simulation of quadrupole magnets and electron beam optical of that by CST Studio code has been studied. Based on simulation result the magnetic quadrupole has been done for using in beam line of first Iranian powerful electron accelerator. For making the suitable magnetic field the effects of material and core geometry and coils current variation on quadrupole magnetic field have been studied. For test of quadrupole magnet the 10 MeV beam energy and 0.5 pi mm mrad emittance of input beam has been considered. We see the electron beam through the quadrupole magnet focus in one side and defocus in other side. The optimum of distance between two quadrupole magnets for low emittance have been achieved. The simulation results have good agreement with experimental results

  5. PIC simulation of electron acceleration in an underdense plasma

    Directory of Open Access Journals (Sweden)

    S Darvish Molla

    2011-06-01

    Full Text Available One of the interesting Laser-Plasma phenomena, when the laser power is high and ultra intense, is the generation of large amplitude plasma waves (Wakefield and electron acceleration. An intense electromagnetic laser pulse can create plasma oscillations through the action of the nonlinear pondermotive force. electrons trapped in the wake can be accelerated to high energies, more than 1 TW. Of the wide variety of methods for generating a regular electric field in plasmas with strong laser radiation, the most attractive one at the present time is the scheme of the Laser Wake Field Accelerator (LWFA. In this method, a strong Langmuir wave is excited in the plasma. In such a wave, electrons are trapped and can acquire relativistic energies, accelerated to high energies. In this paper the PIC simulation of wakefield generation and electron acceleration in an underdense plasma with a short ultra intense laser pulse is discussed. 2D electromagnetic PIC code is written by FORTRAN 90, are developed, and the propagation of different electromagnetic waves in vacuum and plasma is shown. Next, the accuracy of implementation of 2D electromagnetic code is verified, making it relativistic and simulating the generating of wakefield and electron acceleration in an underdense plasma. It is shown that when a symmetric electromagnetic pulse passes through the plasma, the longitudinal field generated in plasma, at the back of the pulse, is weaker than the one due to an asymmetric electromagnetic pulse, and thus the electrons acquire less energy. About the asymmetric pulse, when front part of the pulse has smaller time rise than the back part of the pulse, a stronger wakefield generates, in plasma, at the back of the pulse, and consequently the electrons acquire more energy. In an inverse case, when the rise time of the back part of the pulse is bigger in comparison with that of the back part, a weaker wakefield generates and this leads to the fact that the electrons

  6. Simulation of off-energy electron background in DELPHI

    CERN Document Server

    Falk, E; Von Holtey, Georg

    1997-01-01

    Monte Carlo simulations of off-energy electron background in the DELPHI luminometer STIC are reported. The study simulates the running conditions at 68 GeV with and without bunch trains. The electrostatic separators, which create the vertical separation bumps for the the bunch trains, cause a high concentration of background in the vertical plane. The simulations are compared to LEP data taken under similar running conditions. A comparison between the simulated running conditions at 68 GeV and those of the new LEP2 beam optics at 80.5 GeV is made. Moreover, the study investigates background components entering STIC elsewhere that through the front of the detector, and a significant portion is found to enter either from the back or from below. Possible improvements of the background situation are also discussed.

  7. Simulation of electron displacement damage in a high voltage electron microscope

    International Nuclear Information System (INIS)

    Ono, Susumu; Kanaya, Koichi

    1979-01-01

    By applying the fundamental theory of the neutron cooling to the conservation law of energy and momentum, the threshold energies of incident electrons for displacing atoms are calculated and illustrated periodically for the atomic number. And the observable damage due to the secondary action of displaced atoms in the practical use of a high voltage electron microscope is described for several materials and accelerating voltages. The trajectories of incident electrons and displaced atoms in several materials are simulated by a Monte-Carlo method, using rigorous formulas of electron scattering events, i.e. elastic and inelastic scattering cross-sections, ionization loss and plasmon excitation. The simulation results are substantially agreement with experiments. (author)

  8. Trapped Electron Instability of Electron Plasma Waves: Vlasov simulations and theory

    Science.gov (United States)

    Berger, Richard; Chapman, Thomas; Brunner, Stephan

    2013-10-01

    The growth of sidebands of a large-amplitude electron plasma wave is studied with Vlasov simulations for a range of amplitudes (. 001 vph = +/-ωbe , where vph =ω0 /k0 and ωbe is the bounce frequency of a deeply trapped electron. In 2D simulations, we find that the instability persists and co-exists with the filamentation instability. This work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344 and funded by the Laboratory Research and Development Program at LLNL under project tracking code 12-ERD.

  9. Vlasov Simulation of Electrostatic Solitary Structures in Multi-Component Plasmas

    Science.gov (United States)

    Umeda, Takayuki; Ashour-Abdalla, Maha; Pickett, Jolene S.; Goldstein, Melvyn L.

    2012-01-01

    Electrostatic solitary structures have been observed in the Earth's magnetosheath by the Cluster spacecraft. Recent theoretical work has suggested that these solitary structures are modeled by electron acoustic solitary waves existing in a four-component plasma system consisting of core electrons, two counter-streaming electron beams, and one species of background ions. In this paper, the excitation of electron acoustic waves and the formation of solitary structures are studied by means of a one-dimensional electrostatic Vlasov simulation. The present result first shows that either electron acoustic solitary waves with negative potential or electron phase-space holes with positive potential are excited in four-component plasma systems. However, these electrostatic solitary structures have longer duration times and higher wave amplitudes than the solitary structures observed in the magnetosheath. The result indicates that a high-speed and small free energy source may be needed as a fifth component. An additional simulation of a five-component plasma consisting of a stable four-component plasma and a weak electron beam shows the generation of small and fast electron phase-space holes by the bump-on-tail instability. The physical properties of the small and fast electron phase-space holes are very similar to those obtained by the previous theoretical analysis. The amplitude and duration time of solitary structures in the simulation are also in agreement with the Cluster observation.

  10. IrPd nanoalloys: simulations, from surface segregation to local electronic properties

    Energy Technology Data Exchange (ETDEWEB)

    Andriamiharintsoa, T. H. [Institut de Physique et Chimie des Matériaux de Strasbourg CNRS-UDS UMR 7504 (France); Rakotomahevitra, A. [Institut pour la Maîtrise de l’Énergie, Faculté des sciences d’Antananarivo (Madagascar); Piccolo, L. [Institut de Recherches sur la Catalyse et l’Environnement de Lyon IRCELYON, UMR 5256 CNRS and Université Lyon 1 (France); Goyhenex, C., E-mail: christine.goyhenex@ipcms.unistra.fr [Institut de Physique et Chimie des Matériaux de Strasbourg CNRS-UDS UMR 7504 (France)

    2015-05-15

    Using semi-empirical modeling, namely tight-binding at different levels of accuracy, the chemical, crystallographic, and electronic structures of bimetallic IrPd nanoparticles are characterized. For the purpose, model cuboctahedral particles containing 561 atoms are considered. Atomistic simulations show that core–shell nanoparticles are highly stable, with a strong surface segregation of Pd, at least for one atomic shell thickness. Within self-consistent tight-binding calculations founded on the density functional theory, an accurate insight is given into the electronic structure of these materials which have a high potential as catalysts.

  11. Electron-acoustic Instability Simulated By Modified Zakharov Equations

    Science.gov (United States)

    Jásenský, V.; Fiala, V.; Vána, O.; Trávnícek, P.; Hellinger, P.

    We present non-linear equations describing processes in plasma when electron - acoustic waves are excited. These waves are present for instance in the vicinity of Earth's bow shock and in the polar ionosphere. Frequently they are excited by an elec- tron beam in a plasma with two electron populations, a cold and hot one. We derive modified Zakharov equations from kinetic theory for such a case together with numer- ical method for solving of this type of equations. Bispectral analysis is used to show which non-linear wave processes are of importance in course of the instability. Finally, we compare these results with similar simulations using Vlasov approach.

  12. Xyce™ Parallel Electronic Simulator Reference Guide, Version 6.5

    Energy Technology Data Exchange (ETDEWEB)

    Keiter, Eric R. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States). Electrical Models and Simulation; Aadithya, Karthik V. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States). Electrical Models and Simulation; Mei, Ting [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States). Electrical Models and Simulation; Russo, Thomas V. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States). Electrical Models and Simulation; Schiek, Richard L. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States). Electrical Models and Simulation; Sholander, Peter E. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States). Electrical Models and Simulation; Thornquist, Heidi K. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States). Electrical Models and Simulation; Verley, Jason C. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States). Electrical Models and Simulation

    2016-06-01

    This document is a reference guide to the Xyce Parallel Electronic Simulator, and is a companion document to the Xyce Users’ Guide. The focus of this document is (to the extent possible) exhaustively list device parameters, solver options, parser options, and other usage details of Xyce. This document is not intended to be a tutorial. Users who are new to circuit simulation are better served by the Xyce Users’ Guide. The information herein is subject to change without notice. Copyright © 2002-2016 Sandia Corporation. All rights reserved.

  13. Electronic structure of semiconductor quantum films

    International Nuclear Information System (INIS)

    Zhang, S.B.; Yeh, C.; Zunger, A.

    1993-01-01

    The electronic structure of thin (≤30 A) free-standing ideal films of Si(001), Si(110), and GaAs(110) is calculated using a plane-wave pseudopotential description. Unlike the expectation based on the simple effective-mass model, we find the following. (i) The band gaps of (001) quantum films exhibit even-odd oscillation as a function of the number N of monolayers. (ii) In addition to sine-type envelope functions which vanish at the film boundaries, some states have cosine envelope functions with extrema at boundaries. (iii) Even-layer Si(001) films exhibit at the valence-band maximum a state whose energy does not vary with the film thickness. Such zero confinement states have constant envelope throughout the film. (iv) Optical transitions in films exhibit boundary-imposed selection rules. Furthermore, oscillator strengths for pseudodirect transitions in the vicinity of forbidden direct transitions can be enhanced by several orders of magnitude. These findings, obtained in direct supercell calculations, can be explained in terms of a truncated crystal (TC) analysis. In this approach the film's wave functions are expanded in terms of pairs of bulk wave functions exhibiting a destructive interference at the boundaries. This maps the eigenvalue spectra of a film onto the bulk band structure evaluated at special k points which satisfy the boundary conditions. We find that the TC representation reproduces accurately the above-mentioned results of direct diagonalization of the film's Hamiltonian. This provides a simple alternative to the effective-mass model and relates the properties of quantum structures to those of the bulk material

  14. Online Simulation of Radiation Track Structure Project

    Science.gov (United States)

    Plante, Ianik

    2015-01-01

    Space radiation comprises protons, helium and high charged and energy (HZE) particles. High-energy particles are a concern for human space flight, because they are no known options for shielding astronauts from them. When these ions interact with matter, they damage molecules and create radiolytic species. The pattern of energy deposition and positions of the radiolytic species, called radiation track structure, is highly dependent on the charge and energy of the ion. The radiolytic species damage biological molecules, which may lead to several long-term health effects such as cancer. Because of the importance of heavy ions, the radiation community is very interested in the interaction of HZE particles with DNA, notably with regards to the track structure. A desktop program named RITRACKS was developed to simulate radiation track structure. The goal of this project is to create a web interface to allow registered internal users to use RITRACKS remotely.

  15. III - V semiconductor structures for biosensor and molecular electronics applications

    Energy Technology Data Exchange (ETDEWEB)

    Luber, S M

    2007-01-15

    The present work reports on the employment of III-V semiconductor structures to biosensor and molecular electronics applications. In the first part a sensor based on a surface-near two dimensional electron gas for a use in biological environment is studied. Such a two dimensional electron gas inherently forms in a molecular beam epitaxy (MBE) grown, doped aluminum gallium arsenide - gallium arsenide (AlGaAs-GaAs) heterostructure. Due to the intrinsic instability of GaAs in aqueous solutions the device is passivated by deposition of a monolayer of 4'-substituted mercaptobiphenyl molecules. The influence of these molecules which bind to the GaAs via a sulfur group is investigated by Kelvin probe measurements in air. They reveal a dependence of GaAs electron affinity on the intrinsic molecular dipole moment of the mercaptobiphenyls. Furthermore, transient surface photovoltage measurements are presented which demonstrate an additional influence of mercaptobiphenyl chemisorption on surface carrier recombination rates. As a next step, the influence of pH-value and salt concentration upon the sensor device is discussed based on the results obtained from sensor conductance measurements in physiological solutions. A dependence of the device surface potential on both parameters due to surface charging is deduced. Model calculations applying Poisson-Boltzmann theory reveal as possible surface charging mechanisms either the adsorption of OH- ions on the surface, or the dissociation of OH groups in surface oxides. A comparison between simulation settings and physical device properties indicate the OH- adsorption as the most probable mechanism. In the second part of the present study the suitability of MBE grown III-V semiconductor structures for molecular electronics applications is examined. In doing so, a method to fabricate nanometer separated, coplanar, metallic electrodes based on the cleavage of a supporting AlGaAs-GaAs heterostructure is presented. This is followed by a

  16. III - V semiconductor structures for biosensor and molecular electronics applications

    Energy Technology Data Exchange (ETDEWEB)

    Luber, S.M.

    2007-01-15

    The present work reports on the employment of III-V semiconductor structures to biosensor and molecular electronics applications. In the first part a sensor based on a surface-near two dimensional electron gas for a use in biological environment is studied. Such a two dimensional electron gas inherently forms in a molecular beam epitaxy (MBE) grown, doped aluminum gallium arsenide - gallium arsenide (AlGaAs-GaAs) heterostructure. Due to the intrinsic instability of GaAs in aqueous solutions the device is passivated by deposition of a monolayer of 4'-substituted mercaptobiphenyl molecules. The influence of these molecules which bind to the GaAs via a sulfur group is investigated by Kelvin probe measurements in air. They reveal a dependence of GaAs electron affinity on the intrinsic molecular dipole moment of the mercaptobiphenyls. Furthermore, transient surface photovoltage measurements are presented which demonstrate an additional influence of mercaptobiphenyl chemisorption on surface carrier recombination rates. As a next step, the influence of pH-value and salt concentration upon the sensor device is discussed based on the results obtained from sensor conductance measurements in physiological solutions. A dependence of the device surface potential on both parameters due to surface charging is deduced. Model calculations applying Poisson-Boltzmann theory reveal as possible surface charging mechanisms either the adsorption of OH- ions on the surface, or the dissociation of OH groups in surface oxides. A comparison between simulation settings and physical device properties indicate the OH- adsorption as the most probable mechanism. In the second part of the present study the suitability of MBE grown III-V semiconductor structures for molecular electronics applications is examined. In doing so, a method to fabricate nanometer separated, coplanar, metallic electrodes based on the cleavage of a supporting AlGaAs-GaAs heterostructure is presented. This is followed

  17. Studies in the electronic structure of matter

    International Nuclear Information System (INIS)

    Swarts, C.A.

    1979-01-01

    Chapter I: Here the results of various theories for the angular distribution of electrons photoemitted from the outermost p-shell of rare gas atoms are compared. The theories compared are (I) the local density theories of Slater (X/sub α/) and of Hohenberg, Kohn and Sham, (II) the pseudopotential method, (III) Hartree-Fock theory as evaluated by Kennedy and Manson, and (IV) Amusia's Random Phase Approximation with Exchange (RPAE). It is shown that the local density theories, although simple, generally fail to produce reliable cross section; the more complicated Hartree-Fock method is no more reliable; the a priori RPAE method is most reliable, but tedious; and the phenomenological pseudopotential method offers a good combination of reliability and simplicity. The muffin-tin approximation, widely used in molecular and condensed matter physics, is examined and found to be adequate. Chapter II: Extended Hueckel theory is applied to GaAs, GaP and to the nitrogen isoelectronic trap in GaAs and GaP. The computed perfect crystal band structures are found to be in reasonable agreement with those computed with empirical pseudopotentials. Nitrogen impurity levels in GaAs and GaP are calculated using a cluster model. Chapter III: By means of model calculations for an independent electron metal, we obtain exact lineshapes for the photon absorption, emission and photoemission spectra of deep core states. We find in each case an X-ray edge anomaly as pedicted by Nozieres and De Dominicis. Sumrules are used as a general check on the calculations and to explain the deviations of the exact theory from the exciton theory away from threshold

  18. Coupled ion temperature gradient and trapped electron mode to electron temperature gradient mode gyrokinetic simulations

    International Nuclear Information System (INIS)

    Waltz, R. E.; Candy, J.; Fahey, M.

    2007-01-01

    Electron temperature gradient (ETG) transport is conventionally defined as the electron energy transport at high wave number (high-k) where ions are adiabatic and there can be no ion energy or plasma transport. Previous gyrokinetic simulations have assumed adiabatic ions (ETG-ai) and work on the small electron gyroradius scale. However such ETG-ai simulations with trapped electrons often do not have well behaved nonlinear saturation unless fully kinetic ions (ki) and proper ion scale zonal flow modes are included. Electron energy transport is separated into ETG-ki at high-k and ion temperature gradient-trapped electron mode (ITG/TEM) at low-k. Expensive (more computer-intensive), high-resolution, large-ion-scale flux-tube simulations coupling ITG/TEM and ETG-ki turbulence are presented. These require a high effective Reynolds number R≡[k(max)/k(min)] 2 =μ 2 , where μ=[ρ si /ρ si ] is the ratio of ion to electron gyroradii. Compute times scale faster than μ 3 . By comparing the coupled expensive simulations with (1) much cheaper (less compute-intensive), uncoupled, high-resolution, small, flux-tube ETG-ki and with (2) uncoupled low-resolution, large, flux-tube ITG/TEM simulations, and also by artificially turning ''off'' the low-k or high-k drives, it appears that ITG/TEM and ETG-ki transport are not strongly coupled so long as ETG-ki can access some nonadiabatic ion scale zonal flows and both high-k and low-k are linearly unstable. However expensive coupled simulations are required for physically accurate k-spectra of the transport and turbulence. Simulations with μ≥30 appear to represent the physical range μ>40. ETG-ki transport measured in ion gyro-Bohm units is weakly dependent on μ. For the mid-radius core tokamak plasma parameters studied, ETG-ki is about 10% of the electron energy transport, which in turn is about 30% of the total energy transport (with negligible ExB shear). However at large ExB shear sufficient to quench the low-k ITG

  19. Monte Carlo simulation of electron swarms in H2

    International Nuclear Information System (INIS)

    Hunter, S.R.

    1977-01-01

    A Monte Carlo simulation of the motion of an electron swarm in molecular hydrogen has been studied in the range E/N 1.4-170 Td. The simulation was performed for 400-600 electrons at several values of E/N for two different sets of inelastic collision cross sections at high E/N. Results were obtained for the longitudinal diffusion coefficient Dsub(L), lateral diffusion coefficient D, swarm drift velocity W, average swarm energy and ionization and excitation production coefficients, and these were compared with experimental data where available. It is found that the results differ significantly from the experimental values and this is attributed to the isotropic scattering model used in this work. However, the results lend support to the experimental technique used recently by Blevin et al. to determine these transport parameters, and in particular confirm their results that Dsub(L) > D at high values of E/N. (Author)

  20. Note: Simulation and test of a strip source electron gun.

    Science.gov (United States)

    Iqbal, Munawar; Islam, G U; Misbah, I; Iqbal, O; Zhou, Z

    2014-06-01

    We present simulation and test of an indirectly heated strip source electron beam gun assembly using Stanford Linear Accelerator Center (SLAC) electron beam trajectory program. The beam is now sharply focused with 3.04 mm diameter in the post anode region at 15.9 mm. The measured emission current and emission density were 1.12 A and 1.15 A/cm(2), respectively, that corresponds to power density of 11.5 kW/cm(2), at 10 kV acceleration potential. The simulated results were compared with then and now experiments and found in agreement. The gun is without any biasing, electrostatic and magnetic fields; hence simple and inexpensive. Moreover, it is now more powerful and is useful for accelerators technology due to high emission and low emittance parameters.

  1. Numerical simulations of time-resolved quantum electronics

    International Nuclear Information System (INIS)

    Gaury, Benoit; Weston, Joseph; Santin, Matthieu; Houzet, Manuel; Groth, Christoph; Waintal, Xavier

    2014-01-01

    Numerical simulation has become a major tool in quantum electronics both for fundamental and applied purposes. While for a long time those simulations focused on stationary properties (e.g. DC currents), the recent experimental trend toward GHz frequencies and beyond has triggered a new interest for handling time-dependent perturbations. As the experimental frequencies get higher, it becomes possible to conceive experiments which are both time-resolved and fast enough to probe the internal quantum dynamics of the system. This paper discusses the technical aspects–mathematical and numerical–associated with the numerical simulations of such a setup in the time domain (i.e. beyond the single-frequency AC limit). After a short review of the state of the art, we develop a theoretical framework for the calculation of time-resolved observables in a general multiterminal system subject to an arbitrary time-dependent perturbation (oscillating electrostatic gates, voltage pulses, time-varying magnetic fields, etc.) The approach is mathematically equivalent to (i) the time-dependent scattering formalism, (ii) the time-resolved non-equilibrium Green’s function (NEGF) formalism and (iii) the partition-free approach. The central object of our theory is a wave function that obeys a simple Schrödinger equation with an additional source term that accounts for the electrons injected from the electrodes. The time-resolved observables (current, density, etc.) and the (inelastic) scattering matrix are simply expressed in terms of this wave function. We use our approach to develop a numerical technique for simulating time-resolved quantum transport. We find that the use of this wave function is advantageous for numerical simulations resulting in a speed up of many orders of magnitude with respect to the direct integration of NEGF equations. Our technique allows one to simulate realistic situations beyond simple models, a subject that was until now beyond the simulation

  2. Developments in the electron gun simulation program, EGUN

    International Nuclear Information System (INIS)

    Herrmannsfeldt, W.B.

    1995-01-01

    This paper discusses the developments in the electron gun simulation programs that are based on EGUN with its derivatives and supporting programs. Much of the code development has been inspired by technology changes in computer hardware; the implications of this evolution on EGN2 are discussed. Some examples and a review of the capabilities of the EGUN family are described. copyright 1995 American Institute of Physics

  3. CMS: Simulated Higgs to two jets and two electrons

    CERN Multimedia

    1997-01-01

    This track is an example of simulated data modelled for the CMS detector on the Large Hadron Collider (LHC) at CERN, which will begin taking data in 2008. Here a Higgs boson is produced which decays into two jets of hadrons and two electrons. The lines represent the possible paths of particles produced by the proton-proton collision in the detector while the energy these particles deposit is shown in blue.

  4. Transverse Momentum Distributions of Electron in Simulated QED Model

    Science.gov (United States)

    Kaur, Navdeep; Dahiya, Harleen

    2018-05-01

    In the present work, we have studied the transverse momentum distributions (TMDs) for the electron in simulated QED model. We have used the overlap representation of light-front wave functions where the spin-1/2 relativistic composite system consists of spin-1/2 fermion and spin-1 vector boson. The results have been obtained for T-even TMDs in transverse momentum plane for fixed value of longitudinal momentum fraction x.

  5. Hybrid Method Simulation of Slender Marine Structures

    DEFF Research Database (Denmark)

    Christiansen, Niels Hørbye

    This present thesis consists of an extended summary and five appended papers concerning various aspects of the implementation of a hybrid method which combines classical simulation methods and artificial neural networks. The thesis covers three main topics. Common for all these topics...... only recognize patterns similar to those comprised in the data used to train the network. Fatigue life evaluation of marine structures often considers simulations of more than a hundred different sea states. Hence, in order for this method to be useful, the training data must be arranged so...... that a single neural network can cover all relevant sea states. The applicability and performance of the present hybrid method is demonstrated on a numerical model of a mooring line attached to a floating offshore platform. The second part of the thesis demonstrates how sequential neural networks can be used...

  6. Nuclear structure functions at a future electron-ion collider

    Science.gov (United States)

    Aschenauer, E. C.; Fazio, S.; Lamont, M. A. C.; Paukkunen, H.; Zurita, P.

    2017-12-01

    The quantitative knowledge of heavy nuclei's partonic structure is currently limited to rather large values of momentum fraction x —robust experimental constraints below x ˜10-2 at low resolution scale Q2 are particularly scarce. This is in sharp contrast to the free proton's structure which has been probed in Deep Inelastic Scattering (DIS) measurements down to x ˜10-5 at perturbative resolution scales. The construction of an electron-ion collider (EIC) with a possibility to operate with a wide variety of nuclei, will allow one to explore the low-x region in much greater detail. In the present paper we simulate the extraction of the nuclear structure functions from measurements of inclusive and charm reduced cross sections at an EIC. The potential constraints are studied by analyzing simulated data directly in a next-to-leading order global fit of nuclear Parton Distribution Functions based on the recent EPPS16 analysis. A special emphasis is placed on studying the impact an EIC would have on extracting the nuclear gluon parton distribution function, the partonic component most prone to nonlinear effects at low Q2. In comparison to the current knowledge, we find that the gluon parton distribution function can be measured at an EIC with significantly reduced uncertainties.

  7. Simulation and analysis of secondary emission microwave electron gun

    International Nuclear Information System (INIS)

    He Wencan; Pei Yuanji; Jin Kai; Wu Congfeng

    2001-01-01

    The development of high-current, short-duration pulses of electrons has been a challenging problem for many year. Micro-pulse-gun (MPG) is a novel concept that employs the resonant amplification of an electron current by secondary electron emission in a RE cavity. Using the computation code URMEL-T, several kinds of RF cavities under the frequency of 2856 MHz were calculated and optimized, the magnetic and electric field distribution in them were got. Through particle-in-cell (PIC) simulation, the self-bunching process in a MPG was proved, the relationship between the cavity length and selected phase and the relationship between the peak electric field and selected phase were got. With cathode material of high secondary emission coefficient, the MPG can produce high current densities (1132-5303 A/cm 2 ) and short pulses (3.15-10 ps)

  8. Enamel dose calculation by electron paramagnetic resonance spectral simulation technique

    International Nuclear Information System (INIS)

    Dong Guofu; Cong Jianbo; Guo Linchao; Ning Jing; Xian Hong; Wang Changzhen; Wu Ke

    2011-01-01

    Objective: To optimize the enamel electron paramagnetic resonance (EPR) spectral processing by using the EPR spectral simulation method to improve the accuracy of enamel EPR dosimetry and reduce artificial error. Methods: The multi-component superimposed EPR powder spectral simulation software was developed to simulate EPR spectrum models of the background signal (BS) and the radiation- induced signal (RS) of irradiated enamel respectively. RS was extracted from the multi-component superimposed spectrum of irradiated enamel and its amplitude was calculated. The dose-response curve was then established for calculating the doses of a group of enamel samples. The result of estimated dose was compared with that calculated by traditional method. Results: BS was simulated as a powder spectrum of gaussian line shape with the following spectrum parameters: g=2.00 35 and Hpp=0.65-1.1 mT, RS signal was also simulated as a powder spectrum but with axi-symmetric spectrum characteristics. The spectrum parameters of RS were: g ⊥ =2.0018, g ‖ =1.9965, Hpp=0.335-0.4 mT. The amplitude of RS had a linear response to radiation dose with the regression equation as y=240.74x + 76 724 (R 2 =0.9947). The expectation of relative error of dose estimation was 0.13. Conclusions: EPR simulation method has improved somehow the accuracy and reliability of enamel EPR dose estimation. (authors)

  9. Simulation of Non-Uniform Electron Beams in the Gyrotron Electron-Optical System

    Science.gov (United States)

    Louksha, O. I.; Trofimov, P. A.

    2018-04-01

    New calculated data on the effect of emission inhomogeneities on the quality of the electron beam, which is formed in an electron-optical system of a gyrotron, have been obtained. The calculations were based on emission current density distributions, which were measured for the different cathodes in the gyrotron of Peter the Great St. Petersburg Polytechnic University. A satisfactory agreement between the experimental and calculated data on the influence of emission nonuniformities on the velocity spread of electrons has been shown. The necessity of considering the real distribution of the emission current density over the cathode surface to determine the main parameters of the electron beam—the velocity and energy spreads of the electrons, spatial structure of the beam, and coefficient of reflection of electrons from the magnetic mirror—has been demonstrated. The maximum level of emission inhomogeneities, which are permissible for effective work of gyrotrons, has been discussed.

  10. Classical molecular dynamics simulation of electronically non-adiabatic processes.

    Science.gov (United States)

    Miller, William H; Cotton, Stephen J

    2016-12-22

    Both classical and quantum mechanics (as well as hybrids thereof, i.e., semiclassical approaches) find widespread use in simulating dynamical processes in molecular systems. For large chemical systems, however, which involve potential energy surfaces (PES) of general/arbitrary form, it is usually the case that only classical molecular dynamics (MD) approaches are feasible, and their use is thus ubiquitous nowadays, at least for chemical processes involving dynamics on a single PES (i.e., within a single Born-Oppenheimer electronic state). This paper reviews recent developments in an approach which extends standard classical MD methods to the treatment of electronically non-adiabatic processes, i.e., those that involve transitions between different electronic states. The approach treats nuclear and electronic degrees of freedom (DOF) equivalently (i.e., by classical mechanics, thereby retaining the simplicity of standard MD), and provides "quantization" of the electronic states through a symmetrical quasi-classical (SQC) windowing model. The approach is seen to be capable of treating extreme regimes of strong and weak coupling between the electronic states, as well as accurately describing coherence effects in the electronic DOF (including the de-coherence of such effects caused by coupling to the nuclear DOF). A survey of recent applications is presented to illustrate the performance of the approach. Also described is a newly developed variation on the original SQC model (found universally superior to the original) and a general extension of the SQC model to obtain the full electronic density matrix (at no additional cost/complexity).

  11. Xyce parallel electronic simulator : users' guide.

    Energy Technology Data Exchange (ETDEWEB)

    Mei, Ting; Rankin, Eric Lamont; Thornquist, Heidi K.; Santarelli, Keith R.; Fixel, Deborah A.; Coffey, Todd Stirling; Russo, Thomas V.; Schiek, Richard Louis; Warrender, Christina E.; Keiter, Eric Richard; Pawlowski, Roger Patrick

    2011-05-01

    This manual describes the use of the Xyce Parallel Electronic Simulator. Xyce has been designed as a SPICE-compatible, high-performance analog circuit simulator, and has been written to support the simulation needs of the Sandia National Laboratories electrical designers. This development has focused on improving capability over the current state-of-the-art in the following areas: (1) Capability to solve extremely large circuit problems by supporting large-scale parallel computing platforms (up to thousands of processors). Note that this includes support for most popular parallel and serial computers; (2) Improved performance for all numerical kernels (e.g., time integrator, nonlinear and linear solvers) through state-of-the-art algorithms and novel techniques. (3) Device models which are specifically tailored to meet Sandia's needs, including some radiation-aware devices (for Sandia users only); and (4) Object-oriented code design and implementation using modern coding practices that ensure that the Xyce Parallel Electronic Simulator will be maintainable and extensible far into the future. Xyce is a parallel code in the most general sense of the phrase - a message passing parallel implementation - which allows it to run efficiently on the widest possible number of computing platforms. These include serial, shared-memory and distributed-memory parallel as well as heterogeneous platforms. Careful attention has been paid to the specific nature of circuit-simulation problems to ensure that optimal parallel efficiency is achieved as the number of processors grows. The development of Xyce provides a platform for computational research and development aimed specifically at the needs of the Laboratory. With Xyce, Sandia has an 'in-house' capability with which both new electrical (e.g., device model development) and algorithmic (e.g., faster time-integration methods, parallel solver algorithms) research and development can be performed. As a result, Xyce is

  12. Simulation of Electron Scattering in Complex Nanostructures: Lithography, Metrology, and Characterization.

    Science.gov (United States)

    Johnson, Sylvester, IV

    A CAE (Computer Aided Engineering) tool called SEEL (Simulation of Electron Energy Loss) is described in detail. SEEL simulates in any material the energy loss and trajectories of electrons in the complex, multilayered nanostructures typical of ULSI, at beam energies from 1 to 50 keV. Structures and materials are defined in the input file rather than in the source code of the program, for which flowcharts are included in addition to an explanation of the algorithms implemented. Satisfactory comparisons of simulated with experimental results are made of both secondary electron (SE) and backscattered electron (BSE) linescans across an array of MOS gate structures capped by rough oxide. Many other comparisons are made. The effects of varying line edge slopes on SE linescan peak shape are simulated and analyzed. A data library containing the simulated variation of the FWHM, peak height, and peak location with slope for different materials, line heights or trench depths, widths, beam energies, and nominal diameters could be used to find the edge location relative to the peak for improvement of the accuracy of linewidth measurement algorithms. An investigation indicates that the use of such a library would be complicated by the effect of surface roughness on the SE signal at the edge of a feature. SEEL can be used as the first module in a series of programs that simulate energy deposition in resist structures and correct the exposure of a circuit pattern. Pixel by pixel convolution for prediction of the proximity effect is time-consuming. Another method of proximity effect prediction based on the reciprocity of the RED is described. Such programs could be used to reduce the number of iterations in the lab required to optimize resist structures and exposure parameters. For both smooth and rough interfaces between a bottom layer of PMMA in a multilayer resist structure and a W film, the simulated exposure contrast declines from that with an oxide film beneath the structure

  13. Theory and simulation of an inverse free-electron laser experiment

    Science.gov (United States)

    Gou, S. K.; Bhattacharjee, A.; Fang, J.-M.; Marshall, T. C.

    1997-03-01

    An experimental demonstration of the acceleration of electrons using a high-power CO2 laser interacting with a relativistic electron beam moving along a wiggler has been carried out at the Accelerator Test Facility of the Brookhaven National Laboratory [Phys. Rev. Lett. 77, 2690 (1996)]. The data generated by this inverse free-electron-laser (IFEL) experiment are studied by means of theory and simulation. Included in the simulations are such effects as: a low-loss metallic waveguide with a dielectric coating on the walls; multi-mode coupling due to self-consistent interaction between the electrons and the optical wave; space charge; energy spread of the electrons; and arbitrary wiggler-field profile. Two types of wiggler profile are considered: a linear taper of the period, and a step-taper of the period. (The period of the wiggler is ˜3 cm, its magnetic field is ˜1 T, and the wiggler length is 0.47 m.) The energy increment of the electrons (˜1-2%) is analyzed in detail as a function of laser power, wiggler parameters, and the initial beam energy (˜40 MeV). At a laser power level ˜0.5 Gw, the simulation results on energy gain are in reasonable agreement with the experimental results. Preliminary results on the electron energy distribution at the end of the IFEL are presented. Whereas the experiment produces a near-monotone distribution of electron energies with the peak shifted to higher energy, the simulation shows a more structured and non-monotonic distribution at the end of the wiggler. Effects that may help reconcile these differences are considered.

  14. Modifying the Electronic Properties of Nano-Structures Using Strain

    International Nuclear Information System (INIS)

    Lamba, V K; Engles, D

    2012-01-01

    We used density-functional theory based Non equilibrium green function simulations to study the effects of strain and quantum confinement on the electronic properties of Germanium and Silicon NWs along the [110] direction, such as the energy gap and the effective masses of the electron and hole. The diameters of the NWs being studied in a range of 3-20 Å. On basis of our calculation we conclude that the Ge [110] NWs possess a direct band gap, while Si [110] NWs possess indirect band gap at nanoscale. The band gap is almost a linear function of strain when the diameter of Ge NWs D 15 Å; and for Si it is linear in behaviour. On doping silicon wire we found that the bandgap shows parabolic behaviour for change in strain. We also concluded that the band gap and the effective masses of charge carries (i.e. electron and hole) changes by applying the strain to the NWs. Our results suggested that strain can be used to tune the band structures of NWs, which may help in de sign of future nanoelectronic devices.

  15. Electronic structure and chemical properties of superheavy elements

    Energy Technology Data Exchange (ETDEWEB)

    Pershina, V [Gesellschaft fuer Schwerionenforschung (GSI), Helmholtzzentrum fuer Schwerionenforschung Gmbh (Germany)

    2009-12-31

    Relativistic electronic structure calculations of superheavy elements (Z>=104) are analyzed. Preference is given to those related to experimental research. The role of relativistic effects is discussed.

  16. Optimisation of electron beam characteristics by simulated annealing

    International Nuclear Information System (INIS)

    Ebert, M.A.; University of Adelaide, SA; Hoban, P.W.

    1996-01-01

    Full text: With the development of technology in the field of treatment beam delivery, the possibility of tailoring radiation beams (via manipulation of the beam's phase space) is foreseeable. This investigation involved evaluating a method for determining the characteristics of pure electron beams which provided dose distributions that best approximated desired distributions. The aim is to determine which degrees of freedom are advantageous and worth pursuing in a clinical setting. A simulated annealing routine was developed to determine optimum electron beam characteristics. A set of beam elements are defined at the surface of a homogeneous water equivalent phantom defining discrete positions and angles of incidence, and electron energies. The optimal weighting of these elements is determined by the (generally approximate) solution to the linear equation, Dw = d, where d represents the dose distribution calculated over the phantom, w the vector of (50 - 2x10 4 ) beam element relative weights, and D a normalised matrix of dose deposition kernels. In the iterative annealing procedure, beam elements are randomly selected and beam weighting distributions are sampled and used to perturb the selected elements. Perturbations are accepted or rejected according to standard simulated annealing criteria. The result (after the algorithm has terminated due to meeting an iteration or optimisation specification) is an approximate solution for the beam weight vector (w) specified by the above equation. This technique has been applied for several sample dose distributions and phase space restrictions. An example is given of the phase space obtained when endeavouring to conform to a rectangular 100% dose region with polyenergetic though normally incident electrons. For regular distributions, intuitive conclusions regarding the benefits of energy/angular manipulation may be made, whereas for complex distributions, variations in intensity over beam elements of varying energy and

  17. Electronic structure and charge transport in nonstoichiometric tantalum oxide

    Science.gov (United States)

    Perevalov, T. V.; Gritsenko, V. A.; Gismatulin, A. A.; Voronkovskii, V. A.; Gerasimova, A. K.; Aliev, V. Sh; Prosvirin, I. A.

    2018-06-01

    The atomic and electronic structure of nonstoichiometric oxygen-deficient tantalum oxide TaO x<2.5 grown by ion beam sputtering deposition was studied. The TaO x film content was analyzed by x-ray photoelectron spectroscopy and by quantum-chemistry simulation. TaO x is composed of Ta2O5, metallic tantalum clusters and tantalum suboxides. A method for evaluating the stoichiometry parameter of TaO x from the comparison of experimental and theoretical photoelectron valence band spectra is proposed. The charge transport properties of TaO x were experimentally studied and the transport mechanism was quantitatively analyzed with four theoretical dielectric conductivity models. It was found that the charge transport in almost stoichiometric and nonstoichiometric tantalum oxide can be consistently described by the phonon-assisted tunneling between traps.

  18. The atomic and electronic structure of amorphous silicon nitride

    International Nuclear Information System (INIS)

    Alvarez, F.; Valladares, A.A.

    2002-01-01

    Using a novel approach to the ab initio generation of random networks we constructed two nearly stoichiometric samples of amorphous silicon nitride with the same content x= 1.29. The two 64-atom periodically-continued cubic diamond-like cells contain 28 silicons and 36 nitrogens randomly substituted, and were amorphized with a 6 f s time step by heating them to just below their melting temperature with a Harris-functional based, molecular dynamics code in the LDA approximation. The averaged total radial distribution function (RDF) obtained is compared with some existing Tersoff-like potential simulations and with experiment; ours agree with experiment. All the partial radial features are calculated and the composition of the second peak also agrees with experiment. The electronic structure is calculated and the optical gaps obtained using both a HOMO-LUMO approach and the Tauc-like procedure developed recently that gives reasonable gaps. (Author)

  19. Simulations of nanocrystals under pressure: Combining electronic enthalpy and linear-scaling density-functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Corsini, Niccolò R. C., E-mail: niccolo.corsini@imperial.ac.uk; Greco, Andrea; Haynes, Peter D. [Department of Physics and Department of Materials, Imperial College London, Exhibition Road, London SW7 2AZ (United Kingdom); Hine, Nicholas D. M. [Department of Physics and Department of Materials, Imperial College London, Exhibition Road, London SW7 2AZ (United Kingdom); Cavendish Laboratory, J. J. Thompson Avenue, Cambridge CB3 0HE (United Kingdom); Molteni, Carla [Department of Physics, King' s College London, Strand, London WC2R 2LS (United Kingdom)

    2013-08-28

    We present an implementation in a linear-scaling density-functional theory code of an electronic enthalpy method, which has been found to be natural and efficient for the ab initio calculation of finite systems under hydrostatic pressure. Based on a definition of the system volume as that enclosed within an electronic density isosurface [M. Cococcioni, F. Mauri, G. Ceder, and N. Marzari, Phys. Rev. Lett.94, 145501 (2005)], it supports both geometry optimizations and molecular dynamics simulations. We introduce an approach for calibrating the parameters defining the volume in the context of geometry optimizations and discuss their significance. Results in good agreement with simulations using explicit solvents are obtained, validating our approach. Size-dependent pressure-induced structural transformations and variations in the energy gap of hydrogenated silicon nanocrystals are investigated, including one comparable in size to recent experiments. A detailed analysis of the polyamorphic transformations reveals three types of amorphous structures and their persistence on depressurization is assessed.

  20. Xyce Parallel Electronic Simulator Reference Guide Version 6.7.

    Energy Technology Data Exchange (ETDEWEB)

    Keiter, Eric R. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Aadithya, Karthik Venkatraman [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Mei, Ting [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Russo, Thomas V. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Schiek, Richard [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Sholander, Peter E. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Thornquist, Heidi K. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Verley, Jason [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

    2017-05-01

    This document is a reference guide to the Xyce Parallel Electronic Simulator, and is a companion document to the Xyce Users' Guide [1] . The focus of this document is (to the extent possible) exhaustively list device parameters, solver options, parser options, and other usage details of Xyce . This document is not intended to be a tutorial. Users who are new to circuit simulation are better served by the Xyce Users' Guide [1] . The information herein is subject to change without notice. Copyright c 2002-2017 Sandia Corporation. All rights reserved. Trademarks Xyce TM Electronic Simulator and Xyce TM are trademarks of Sandia Corporation. Orcad, Orcad Capture, PSpice and Probe are registered trademarks of Cadence Design Systems, Inc. Microsoft, Windows and Windows 7 are registered trademarks of Microsoft Corporation. Medici, DaVinci and Taurus are registered trademarks of Synopsys Corporation. Amtec and TecPlot are trademarks of Amtec Engineering, Inc. All other trademarks are property of their respective owners. Contacts World Wide Web http://xyce.sandia.gov https://info.sandia.gov/xyce (Sandia only) Email xyce@sandia.gov (outside Sandia) xyce-sandia@sandia.gov (Sandia only) Bug Reports (Sandia only) http://joseki-vm.sandia.gov/bugzilla http://morannon.sandia.gov/bugzilla

  1. The electron beam dynamics simulation in the laser-electron storage ring involving compton and intrabeam scattering

    International Nuclear Information System (INIS)

    Gladkikh, P.I.; Telegin, Yu.N.; Karnaukhov, I.M.

    2002-01-01

    The feasibility of the development of intense X-ray sources based on Compton scattering in laser-electron storage rings is discussed. The results of the electron beam dynamics simulation involving Compton and intrabeam scattering are presented

  2. The electron beam dynamics simulation in the laser-electron storage ring involving compton and intrabeam scattering

    CERN Document Server

    Gladkikh, P I; Karnaukhov, I M

    2002-01-01

    The feasibility of the development of intense X-ray sources based on Compton scattering in laser-electron storage rings is discussed. The results of the electron beam dynamics simulation involving Compton and intrabeam scattering are presented.

  3. Energy-weighted dynamical scattering simulations of electron diffraction modalities in the scanning electron microscope.

    Science.gov (United States)

    Pascal, Elena; Singh, Saransh; Callahan, Patrick G; Hourahine, Ben; Trager-Cowan, Carol; Graef, Marc De

    2018-04-01

    Transmission Kikuchi diffraction (TKD) has been gaining momentum as a high resolution alternative to electron back-scattered diffraction (EBSD), adding to the existing electron diffraction modalities in the scanning electron microscope (SEM). The image simulation of any of these measurement techniques requires an energy dependent diffraction model for which, in turn, knowledge of electron energies and diffraction distances distributions is required. We identify the sample-detector geometry and the effect of inelastic events on the diffracting electron beam as the important factors to be considered when predicting these distributions. However, tractable models taking into account inelastic scattering explicitly are lacking. In this study, we expand the Monte Carlo (MC) energy-weighting dynamical simulations models used for EBSD [1] and ECP [2] to the TKD case. We show that the foil thickness in TKD can be used as a means of energy filtering and compare band sharpness in the different modalities. The current model is shown to correctly predict TKD patterns and, through the dictionary indexing approach, to produce higher quality indexed TKD maps than conventional Hough transform approach, especially close to grain boundaries. Copyright © 2018 The Authors. Published by Elsevier B.V. All rights reserved.

  4. The Inner Structure of Collisionless Magnetic Reconnection: The Electron-Frame Dissipation Measure and Hall Fields

    Science.gov (United States)

    Zenitani, Seiji; Hesse, Michael; Klimas, Alex; Black, Carrie; Kuznetsova, Masha

    2011-01-01

    It was recently proposed that the electron-frame dissipation measure, the energy transfer from the electromagnetic field to plasmas in the electron s rest frame, identifies the dissipation region of collisionless magnetic reconnection [Zenitani et al., Phys. Rev. Lett. 106, 195003 (2011)]. The measure is further applied to the electron-scale structures of antiparallel reconnection, by using two-dimensional particle-in-cell simulations. The size of the central dissipation region is controlled by the electron-ion mass ratio, suggesting that electron physics is essential. A narrow electron jet extends along the outflow direction until it reaches an electron shock. The jet region appears to be anti-dissipative. At the shock, electron heating is relevant to a magnetic cavity signature. The results are summarized to a unified picture of the single dissipation region in a Hall magnetic geometry.

  5. The inner structure of collisionless magnetic reconnection: The electron-frame dissipation measure and Hall fields

    International Nuclear Information System (INIS)

    Zenitani, Seiji; Hesse, Michael; Klimas, Alex; Black, Carrie; Kuznetsova, Masha

    2011-01-01

    It was recently proposed that the electron-frame dissipation measure, the energy transfer from the electromagnetic field to plasmas in the electron's rest frame, identifies the dissipation region of collisionless magnetic reconnection [Zenitani et al., Phys. Rev. Lett. 106, 195003 (2011)]. The measure is further applied to the electron-scale structures of antiparallel reconnection, by using two-dimensional particle-in-cell simulations. The size of the central dissipation region is controlled by the electron-ion mass ratio, suggesting that electron physics is essential. A narrow electron jet extends along the outflow direction until it reaches an electron shock. The jet region appears to be anti-dissipative. At the shock, electron heating is relevant to a magnetic cavity signature. The results are summarized to a unified picture of the single dissipation region in a Hall magnetic geometry.

  6. The inner structure of collisionless magnetic reconnection: The electron-frame dissipation measure and Hall fields

    Energy Technology Data Exchange (ETDEWEB)

    Zenitani, Seiji; Hesse, Michael; Klimas, Alex; Black, Carrie; Kuznetsova, Masha [NASA Goddard Space Flight Center, Greenbelt, Maryland 20771 (United States)

    2011-12-15

    It was recently proposed that the electron-frame dissipation measure, the energy transfer from the electromagnetic field to plasmas in the electron's rest frame, identifies the dissipation region of collisionless magnetic reconnection [Zenitani et al., Phys. Rev. Lett. 106, 195003 (2011)]. The measure is further applied to the electron-scale structures of antiparallel reconnection, by using two-dimensional particle-in-cell simulations. The size of the central dissipation region is controlled by the electron-ion mass ratio, suggesting that electron physics is essential. A narrow electron jet extends along the outflow direction until it reaches an electron shock. The jet region appears to be anti-dissipative. At the shock, electron heating is relevant to a magnetic cavity signature. The results are summarized to a unified picture of the single dissipation region in a Hall magnetic geometry.

  7. Simulations and measurements in scanning electron microscopes at low electron energy

    Czech Academy of Sciences Publication Activity Database

    Walker, C.; Frank, Luděk; Müllerová, Ilona

    2016-01-01

    Roč. 38, č. 6 (2016), s. 802-818 ISSN 0161-0457 R&D Projects: GA TA ČR(CZ) TE01020118; GA MŠk(CZ) LO1212; GA MŠk ED0017/01/01 EU Projects: European Commission(XE) 606988 - SIMDALEE2 Institutional support: RVO:68081731 Keywords : Monte Carlo modeling * scanned probe * computer simulation * electron-solid interactions * surface analysis Subject RIV: JA - Electronics ; Optoelectronics, Electrical Engineering Impact factor: 1.345, year: 2016

  8. Quantum Monte Carlo for electronic structure: Recent developments and applications

    Energy Technology Data Exchange (ETDEWEB)

    Rodriquez, Maria Milagos Soto [Lawrence Berkeley Lab. and Univ. of California, Berkeley, CA (United States). Dept. of Chemistry

    1995-04-01

    Quantum Monte Carlo (QMC) methods have been found to give excellent results when applied to chemical systems. The main goal of the present work is to use QMC to perform electronic structure calculations. In QMC, a Monte Carlo simulation is used to solve the Schroedinger equation, taking advantage of its analogy to a classical diffusion process with branching. In the present work the author focuses on how to extend the usefulness of QMC to more meaningful molecular systems. This study is aimed at questions concerning polyatomic and large atomic number systems. The accuracy of the solution obtained is determined by the accuracy of the trial wave function`s nodal structure. Efforts in the group have given great emphasis to finding optimized wave functions for the QMC calculations. Little work had been done by systematically looking at a family of systems to see how the best wave functions evolve with system size. In this work the author presents a study of trial wave functions for C, CH, C2H and C2H2. The goal is to study how to build wave functions for larger systems by accumulating knowledge from the wave functions of its fragments as well as gaining some knowledge on the usefulness of multi-reference wave functions. In a MC calculation of a heavy atom, for reasonable time steps most moves for core electrons are rejected. For this reason true equilibration is rarely achieved. A method proposed by Batrouni and Reynolds modifies the way the simulation is performed without altering the final steady-state solution. It introduces an acceleration matrix chosen so that all coordinates (i.e., of core and valence electrons) propagate at comparable speeds. A study of the results obtained using their proposed matrix suggests that it may not be the optimum choice. In this work the author has found that the desired mixing of coordinates between core and valence electrons is not achieved when using this matrix. A bibliography of 175 references is

  9. Electronic structure of shandite Co3Sn2S2

    Science.gov (United States)

    Dedkov, Y. S.; Holder, M.; Molodtsov, S. L.; Rosner, H.

    2008-03-01

    The electronic structure of shandite Co3Sn2S2 was determined by photoelectron spectroscopy and compared with ab initio band structure calculations. Presented results give evidence that this compound has half-metallic ferromagnetic properties.

  10. Xyce Parallel Electronic Simulator Reference Guide Version 6.4

    Energy Technology Data Exchange (ETDEWEB)

    Keiter, Eric R. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Mei, Ting [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Russo, Thomas V. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Schiek, Richard [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Sholander, Peter E. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Thornquist, Heidi K. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Verley, Jason [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Baur, David Gregory [Raytheon, Albuquerque, NM (United States)

    2015-12-01

    This document is a reference guide to the Xyce Parallel Electronic Simulator, and is a companion document to the Xyce Users' Guide [1] . The focus of this document is (to the extent possible) exhaustively list device parameters, solver options, parser options, and other usage details of Xyce . This document is not intended to be a tutorial. Users who are new to circuit simulation are better served by the Xyce Users' Guide [1] . Trademarks The information herein is subject to change without notice. Copyright c 2002-2015 Sandia Corporation. All rights reserved. Xyce TM Electronic Simulator and Xyce TM are trademarks of Sandia Corporation. Portions of the Xyce TM code are: Copyright c 2002, The Regents of the University of California. Produced at the Lawrence Livermore National Laboratory. Written by Alan Hindmarsh, Allan Taylor, Radu Serban. UCRL-CODE-2002-59 All rights reserved. Orcad, Orcad Capture, PSpice and Probe are registered trademarks of Cadence Design Systems, Inc. Microsoft, Windows and Windows 7 are registered trademarks of Microsoft Corporation. Medici, DaVinci and Taurus are registered trademarks of Synopsys Corporation. Amtec and TecPlot are trademarks of Amtec Engineering, Inc. Xyce 's expression library is based on that inside Spice 3F5 developed by the EECS Department at the University of California. The EKV3 MOSFET model was developed by the EKV Team of the Electronics Laboratory-TUC of the Technical University of Crete. All other trademarks are property of their respective owners. Contacts Bug Reports (Sandia only) http://joseki.sandia.gov/bugzilla http://charleston.sandia.gov/bugzilla World Wide Web http://xyce.sandia.gov http://charleston.sandia.gov/xyce (Sandia only) Email xyce@sandia.gov (outside Sandia) xyce-sandia@sandia.gov (Sandia only)

  11. Recent status of FCI: PIC simulation of coupled-cavity structure

    International Nuclear Information System (INIS)

    Shintake, Tsumoru

    1996-01-01

    New version of FCI (Field Charge Interaction)-code simulates beam dynamics of an electron beam running in a coupled-cavity structure, such as a multi-cell output structure in a klystron amplifier, a coupled cavity TWT amplifier, a bunching structure in an electron injector and also an rf-gun with multi-cell accelerating cavity. The particle-in-cell simulation takes into account the space charge field, the beam loading effect and energy exchange with an external circuit in a self-consistent manner. (author)

  12. Numerical simulation of electron beam welding with beam oscillations

    Science.gov (United States)

    Trushnikov, D. N.; Permyakov, G. L.

    2017-02-01

    This research examines the process of electron-beam welding in a keyhole mode with the use of beam oscillations. We study the impact of various beam oscillations and their parameters on the shape of the keyhole, the flow of heat and mass transfer processes and weld parameters to develop methodological recommendations. A numerical three-dimensional mathematical model of electron beam welding is presented. The model was developed on the basis of a heat conduction equation and a Navier-Stokes equation taking into account phase transitions at the interface of a solid and liquid phase and thermocapillary convection (Marangoni effect). The shape of the keyhole is determined based on experimental data on the parameters of the secondary signal by using the method of a synchronous accumulation. Calculations of thermal and hydrodynamic processes were carried out based on a computer cluster, using a simulation package COMSOL Multiphysics.

  13. Calibration of Monte Carlo simulation code to low voltage electron beams through radiachromic dosimetry

    International Nuclear Information System (INIS)

    Weiss, D.E.; Kalweit, H.W.; Kensek, R.P.

    1994-01-01

    A simple multilayer slab model of an electron beam using the ITS/TIGER code can consistently account for about 80% of the actual dose delivered by a low voltage electron beam. The difference in calculated values is principally due to the 3D hibachi structure which blocks 22% of the beam. A 3D model was constructed using the ITS/ACCEPT code to improve upon the TIGER simulations. A rectangular source description update to the code and reproduction of all key geometric elements involved, including the hibachi, accounted for 90-95% of the dose received by routine dosimetry

  14. Simulation and Characterization of a Miniaturized Scanning Electron Microscope

    Science.gov (United States)

    Gaskin, Jessica A.; Jerman, Gregory A.; Medley, Stephanie; Gregory, Don; Abbott, Terry O.; Sampson, Allen R.

    2011-01-01

    A miniaturized Scanning Electron Microscope (mSEM) for in-situ lunar investigations is being developed at NASA Marshall Space Flight Center with colleagues from the University of Alabama in Huntsville (UAH), Advanced Research Systems (ARS), the University of Tennessee in Knoxville (UTK) and Case Western Reserve University (CWRU). This effort focuses on the characterization of individual components of the mSEM and simulation of the complete system. SEMs can provide information on the size, shape, morphology and chemical composition of lunar regolith. Understanding these basic properties will allow us to better estimate the challenges associated with In-Situ Resource Utilization and to improve our basic science knowledge of the lunar surface (either precluding the need for sample return or allowing differentiation of unique samples to be returned to Earth.) The main components of the mSEM prototype includes: a cold field emission electron gun (CFEG), focusing lens, deflection/scanning system and backscatter electron detector. Of these, the electron gun development is of particular importance as it dictates much of the design of the remaining components. A CFEG was chosen for use with the lunar mSEM as its emission does not depend on heating of the tungsten emitter (lower power), it offers a long operation lifetime, is orders of magnitude brighter than tungsten hairpin guns, has a small source size and exhibits low beam energy spread.

  15. Electron sub-cycling in particle simulation of plasma

    International Nuclear Information System (INIS)

    Adam, J.C.; Serveniere, A.G.; Langdon, A.B.

    1982-01-01

    A straightforward modification which reduces by half the computational cost of standard particle-in-cell algorithms for simulation of plasmas is described. The saving is obtained by integrating only the electrons through a number of time steps (sub-cycle) in order to resolve their evolution, while integrating the much slower ions only once per cycle, i.e., to match the time step of each species to their characteristic frequencies. A dispersion relation is derived which describes the numerical instabilities expected by sampling frequency arguments. Simulations support the broad features of the analytical results, viz., the maximum growth rate and domain of the instability, and its stabilization by the addition of weak damping. An implicit sub-cycling algorithm is suggested which may provide further saving while avoiding a limitation of implicit algorithms described elsewhere

  16. Electronic conductance of quantum wire with serial periodic potential structures

    International Nuclear Information System (INIS)

    Fayad, Hisham M.; Shabat, Mohammed M.; Abdus Salam International Centre for Theoretical Physics, Trieste

    2000-08-01

    A theory based on the total transfer matrix is presented to investigate the electronic conductance in a quantum wire with serial periodic potentials. We apply the formalism in computation of the electronic conductance in a wire with different physical parameters of the wire structure. The numerical results could be used in designing some future quantum electronic devices. (author)

  17. Monte Carlo simulation and experimental verification of radiotherapy electron beams

    International Nuclear Information System (INIS)

    Griffin, J.; Deloar, H. M.

    2007-01-01

    Full text: Based on fundamental physics and statistics, the Monte Carlo technique is generally accepted as the accurate method for modelling radiation therapy treatments. A Monte Carlo simulation system has been installed, and models of linear accelerators in the more commonly used electron beam modes have been built and commissioned. A novel technique for radiation dosimetry is also being investigated. Combining the advantages of both water tank and solid phantom dosimetry, a hollow, thin walled shell or mask is filled with water and then raised above the natural water surface to produce a volume of water with the desired irregular shape.

  18. Database for Simulation of Electron Spectra for Surface Analysis (SESSA)Database for Simulation of Electron Spectra for Surface Analysis (SESSA)

    Science.gov (United States)

    SRD 100 Database for Simulation of Electron Spectra for Surface Analysis (SESSA)Database for Simulation of Electron Spectra for Surface Analysis (SESSA) (PC database for purchase)   This database has been designed to facilitate quantitative interpretation of Auger-electron and X-ray photoelectron spectra and to improve the accuracy of quantitation in routine analysis. The database contains all physical data needed to perform quantitative interpretation of an electron spectrum for a thin-film specimen of given composition. A simulation module provides an estimate of peak intensities as well as the energy and angular distributions of the emitted electron flux.

  19. Nonlinear simulation of magnetic reconnection with a drift kinetic electron model

    International Nuclear Information System (INIS)

    Zwingmann, W.; Ottaviani, M.

    2004-01-01

    The process of reconnection allows for a change of magnetic topology inside a plasma. It is an important process for eruptive phenomena in astrophysical plasma, and the sawtooth relaxation in laboratory plasma close to thermonuclear conditions. The sawtooth relaxation is associated with the collisionless electron tearing instability, caused by the electron inertia. A thorough treatment therefore requires a kinetic model for the electron dynamics. In this contribution, we report on the numerical simulation of the electron tearing instability by solving the Vlasov equation directly. The results confirm results of an early paper on the same subject, and extends them to smaller values of the collision skin depth d e = 0.25. Our results suggest a faster than exponential growth in the early nonlinear phase of the instability. We observe as well an asymmetry of the resulting fields. It seems, however, that the field structure becomes closer to the fluid case for small values of d e

  20. Structure of liquid alkali metals as electron-ion plasmas

    International Nuclear Information System (INIS)

    Chaturvedi, D.K.; Senatore, G.; Tosi, M.P.

    1980-08-01

    The static structure factor of liquid alkali metals near freezing, and its dependence on temperature and pressure, are evaluated in an electron-ion plasma model from an accurate theoretical determination of the structure factor of the one-component classical plasma and electron-screening theory. Very good agreement is obtained with the available experimental data. (author)

  1. Electronic structure of Mo and W investigated with positron annihilation

    Energy Technology Data Exchange (ETDEWEB)

    Dutschke, Markus [Theoretical Physics III, Center for Electronic Correlations and Magnetism, Institute of Physics, University of Augsburg (Germany); Sekania, Michael [Theoretical Physics III, Center for Electronic Correlations and Magnetism, Institute of Physics, University of Augsburg (Germany); Andronikashvili Institute of Physics, Tbilisi (Georgia); Benea, Diana [Faculty of Physics, Babes-Bolyai University, Cluj-Napoca (Romania); Department of Chemistry, Ludwig Maximilian University of Munich (Germany); Ceeh, Hubert; Weber, Joseph A.; Hugenschmidt, Christoph [FRM II, Technische Universitaet Muenchen, Garching (Germany); Chioncel, Liviu [Theoretical Physics III, Center for Electronic Correlations and Magnetism, Institute of Physics, University of Augsburg (Germany); Augsburg Center for Innovative Technologies, University of Augsburg (Germany)

    2016-07-01

    We perform electronic structure calculations to analyze the momentum distribution of the transition metals molybdenum and tungsten. We study the influence of positron-electron and the electron-electron interactions on the shape of the two-dimensional angular correlation of positron annihilation radiation (2D-ACAR) spectra. Our analysis is performed within the framework of the combined Density Functional (DFT) and Dynamical Mean-Field Theory (DMFT). Computed spectra are compared with recent experimental investigations.

  2. Magnetic field structure influence on primary electron cusp losses for micro-scale discharges

    International Nuclear Information System (INIS)

    Dankongkakul, Ben; Araki, Samuel J.; Wirz, Richard E.

    2014-01-01

    An experimental effort was used to examine the primary electron loss behavior for micro-scale (≲3 cm diameter) discharges. The experiment uses an electron flood gun source and an axially aligned arrangement of ring-cusps to guide the electrons to a downstream point cusp. Measurements of the electron current collected at the point cusp show an unexpectedly complex loss pattern with azimuthally periodic structures. Additionally, in contrast to conventional theory for cusp losses, the overall radii of the measured collection areas are over an order of magnitude larger than the electron gyroradius. Comparing these results to Monte Carlo particle tracking simulations and a simplified analytical analysis shows that azimuthal asymmetries of the magnetic field far upstream of the collection surface can substantially affect the electron loss structure and overall loss area

  3. Electronic structures of elements according to ionization energies.

    Science.gov (United States)

    Zadeh, Dariush H

    2017-11-28

    The electronic structures of elements in the periodic table were analyzed using available experimental ionization energies. Two new parameters were defined to carry out the study. The first parameter-apparent nuclear charge (ANC)-quantified the overall charge of the nucleus and inner electrons observed by an outer electron during the ionization process. This parameter was utilized to define a second parameter, which presented the shielding ability of an electron against the nuclear charge. This second parameter-electron shielding effect (ESE)-provided an insight into the electronic structure of atoms. This article avoids any sort of approximation, interpolation or extrapolation. First experimental ionization energies were used to obtain the two aforementioned parameters. The second parameter (ESE) was then graphed against the electron number of each element, and was used to read the corresponding electronic structure. The ESE showed spikes/peaks at the end of each electronic shell, providing insight into when an electronic shell closes and a new one starts. The electronic structures of elements in the periodic table were mapped using this methodology. These graphs did not show complete agreement with the previously known "Aufbau" filling rule. A new filling rule was suggested based on the present observations. Finally, a new way to organize elements in the periodic table is suggested. Two earlier topics of effective nuclear charge, and shielding factor were also briefly discussed and compared numerically to demonstrate the capability of the new approach.

  4. Correct Brillouin zone and electronic structure of BiPd

    Science.gov (United States)

    Yaresko, Alexander; Schnyder, Andreas P.; Benia, Hadj M.; Yim, Chi-Ming; Levy, Giorgio; Damascelli, Andrea; Ast, Christian R.; Peets, Darren C.; Wahl, Peter

    2018-02-01

    A promising route to the realization of Majorana fermions is in noncentrosymmetric superconductors, in which spin-orbit coupling lifts the spin degeneracy of both bulk and surface bands. A detailed assessment of the electronic structure is critical to evaluate their suitability for this through establishing the topological properties of the electronic structure. This requires correct identification of the time-reversal-invariant momenta. One such material is BiPd, a recently rediscovered noncentrosymmetric superconductor which can be grown in large, high-quality single crystals and has been studied by several groups using angular resolved photoemission to establish its surface electronic structure. Many of the published electronic structure studies on this material are based on a reciprocal unit cell which is not the actual Brillouin zone of the material. We show here the consequences of this for the electronic structures and show how the inferred topological nature of the material is affected.

  5. Beam Dynamics Simulations of Optically-Enhanced Field Emission from Structured Cathodes

    Energy Technology Data Exchange (ETDEWEB)

    Seymour, A. [Northern Illinois U.; Grote, D. [LLNL, Livermore; Mihalcea, D. [Northern Illinois U.; Piot, P. [Fermilab; Vay, J.-L. [LBNL, Berkeley

    2014-01-01

    Structured cathodes - cathodes with a segmented emission surface - are finding an increasing number of applications and can be combined with a variety of emission mechanisms, including photoemission and field emission. These cathodes have been used to enhance the quantum efficiency of metallic cathodes when operated as plasmonic cathodes, have produced high-current electron bunches though field emission from multiple tips, and can be used to form beams with transverse segmentations necessary for improving the performance of accelerator-based light sources. In this report we present recent progress towards the development of finite-difference time-domain particle-in-cell simulations using the emission process in structured cathodes based on the WARP framework. The simulations give further insight on the localized source of the emitted electrons which could be used for additional high-fidelity start-to-end simulations of electron accelerators that employ this type of electron source.

  6. Simulations of Electron Transport in Laser Hot Spots

    International Nuclear Information System (INIS)

    Brunner, S.; Valeo, E.

    2001-01-01

    Simulations of electron transport are carried out by solving the Fokker-Planck equation in the diffusive approximation. The system of a single laser hot spot, with open boundary conditions, is systematically studied by performing a scan over a wide range of the two relevant parameters: (1) Ratio of the stopping length over the width of the hot spot. (2) Relative importance of the heating through inverse Bremsstrahlung compared to the thermalization through self-collisions. As for uniform illumination [J.P. Matte et al., Plasma Phys. Controlled Fusion 30 (1988) 1665], the bulk of the velocity distribution functions (VDFs) present a super-Gaussian dependence. However, as a result of spatial transport, the tails are observed to be well represented by a Maxwellian. A similar dependence of the distributions is also found for multiple hot spot systems. For its relevance with respect to stimulated Raman scattering, the linear Landau damping of the electron plasma wave is estimated for such VD Fs. Finally, the nonlinear Fokker-Planck simulations of the single laser hot spot system are also compared to the results obtained with the linear non-local hydrodynamic approach [A.V. Brantov et al., Phys. Plasmas 5 (1998) 2742], thus providing a quantitative limit to the latter method: The hydrodynamic approach presents more than 10% inaccuracy in the presence of temperature variations of the order delta T/T greater than or equal to 1%, and similar levels of deformation of the Gaussian shape of the Maxwellian background

  7. Monte Carlo simulation of electron swarms in H2

    International Nuclear Information System (INIS)

    Hunter, S.R.

    1976-05-01

    A Monte-Carlo simulation of the motion of an electron swarm in molecular hydrogen was studied in the range E/N = 1.4-170 Td (1 Td = 10 -17 V/cms 2 ). The simulation was performed for 400-600 electrons at several values of E/N for two different sets of inelastic collision cross sections at high values of E/N. The longitudinal diffusion coefficient Dsub(L), lateral diffusion coefficient D, swarm drift velocity W, average swarm energy epsilon, and the ionization and excitation production coefficients were obtained and compared with experimental results where these are available. It was found that the results obtained differ significantly from the experimental values and this is attributed to the isotopic scattering model used in this work. However, the results lend support to the experimental technique reported by Blevin et al used to determine these transport parameters, and in particular confirm their result that Dsub(L) > D at high values of E/N. (author)

  8. Trapped electron decay by the thermally-assisted tunnelling to electron acceptors in glassy matrices. A computer simulation study

    International Nuclear Information System (INIS)

    Feret, B.; Bartczak, W.M.; Kroh, J.

    1991-01-01

    The Redi-Hopefield quantum mechanical model of the thermally-assisted electron transfer has been applied to simulate the decay of trapped electrons by tunnelling to electron acceptor molecules added to the glassy matrix. It was assumed that the electron energy levels in donors and acceptors are statistically distributed and the electron excess energy after transfer is dissipated in the medium by the electron-phonon coupling. The electron decay curves were obtained by the method of computer simulation. It was found that for a given medium there exists a certain preferred value of the electronic excess energy which can be effectively converted into the matrix vibrations. If the mismatch of the electron states on the donor and acceptor coincides with the ''resonance'' energy the overall kinetics of electron transfer is accelerated. (author)

  9. Numerical simulation of electronic properties of coupled quantum dots on wetting layers

    International Nuclear Information System (INIS)

    Betcke, M M; Voss, H

    2008-01-01

    Self-assembled quantum dots are grown on wetting layers and frequently in an array-like assembly of many similar but not exactly equal dots. Nevertheless, most simulations disregard these structural conditions and restrict themselves to simulating a pure single quantum dot. For reasons of numerical efficiency we advocate the effective one-band Hamiltonian with energy- and position-dependent effective mass approximation and a finite height hard-wall 3D confinement potential for computation of the energy levels of the electrons in the conduction band. Within this model we investigate the geometrical effects mentioned above on the electronic structure of a pyramidal InAs quantum dot embedded in a GaAs matrix. We find that the presence of a wetting layer may affect the electronic structure noticeably. Furthermore, we establish that, in spite of the large bandgap of the InAs/GaAs heterostructure, if the dots in a vertically aligned array are sufficiently close stacked there is considerable interaction between their eigenfunctions. Moreover, the eigenfunctions of such an array are quite sensitive to certain structural perturbations

  10. Electronic structure of hybrid interfaces for polymer-based electronics

    International Nuclear Information System (INIS)

    Fahlman, M; Crispin, A; Crispin, X; Henze, S K M; Jong, M P de; Osikowicz, W; Tengstedt, C; Salaneck, W R

    2007-01-01

    The fundamentals of the energy level alignment at anode and cathode electrodes in organic electronics are described. We focus on two different models that treat weakly interacting organic/metal (and organic/organic) interfaces: the induced density of interfacial states model and the so-called integer charge transfer model. The two models are compared and evaluated, mainly using photoelectron spectroscopy data of the energy level alignment of conjugated polymers and molecules at various organic/metal and organic/organic interfaces. We show that two different alignment regimes are generally observed: (i) vacuum level alignment, which corresponds to the lack of vacuum level offsets (Schottky-Mott limit) and hence the lack of charge transfer across the interface, and (ii) Fermi level pinning where the resulting work function of an organic/metal and organic/organic bilayer is independent of the substrate work function and an interface dipole is formed due to charge transfer across the interface. We argue that the experimental results are best described by the integer charge transfer model which predicts the vacuum level alignment when the substrate work function is above the positive charge transfer level and below the negative charge transfer level of the conjugated material. The model further predicts Fermi level pinning to the positive (negative) charge transfer level when the substrate work function is below (above) the positive (negative) charge transfer level. The nature of the integer charge transfer levels depend on the materials system: for conjugated large molecules and polymers, the integer charge transfer states are polarons or bipolarons; for small molecules' highest occupied and lowest unoccupied molecular orbitals and for crystalline systems, the relevant levels are the valence and conduction band edges. Finally, limits and further improvements to the integer charge transfer model are discussed as well as the impact on device design. (topical review)

  11. The electronic structure of core states under extreme compressions

    International Nuclear Information System (INIS)

    Straub, G.K.

    1992-01-01

    At normal density and for modest compressions, the electronic structure of a metal can be accurately described by treating the conduction electrons and their interactions with the usual methods of band theory. The core electrons remain essentially the same as for an isolated free atom and do not participate in the bonding forces responsible for creating a condensed phase. As the density increases, the core electrons begin to ''see'' one another as the overlap of the tails of wave functions can no longer be neglected. The electronic structure of the core electrons is responsible for an effective repulsive interaction that eventually becomes free-electron-like at very high compressions. The electronic structure of the interacting core electrons may be treated in a simple manner using the Atomic Surface Method (ASM). The ASM is a first-principles treatment of the electronic structure involving a rigorous integration of the Schroedinger equation within the atomic-sphere approximation. Solid phase wave functions are constructed from isolated atom wave functions and the band width W l and the center of gravity of the band C l are obtained from simple formulas. The ASM can also utilize analytic forms of the atomic wave functions and thus provide direct functional dependence of various aspects of the electronic structure. Of particular use in understanding the behavior of the core electrons, the ASM provides the ability to analytically determine the density dependence of the band widths and positions. The process whereby core states interact with one another is best viewed as the formation of narrow electron bands formed from atomic states. As the core-core overlap increases, the bands increase in width and mean energy. In Sec.3 this picture is further developed and from the ASM one obtains the analytic dependence on density of the relative motion of the different bands. Also in Sec. 3 is a discussion of the transition to free electron bands

  12. Surface and Core Electronic Structure of Oxidized Silicon Nanocrystals

    Directory of Open Access Journals (Sweden)

    Noor A. Nama

    2010-01-01

    Full Text Available Ab initio restricted Hartree-Fock method within the framework of large unit cell formalism is used to simulate silicon nanocrystals between 216 and 1000 atoms (1.6–2.65 nm in diameter that include Bravais and primitive cell multiples. The investigated properties include core and oxidized surface properties. Results revealed that electronic properties converge to some limit as the size of the nanocrystal increases. Increasing the size of the core of a nanocrystal resulted in an increase of the energy gap, valence band width, and cohesive energy. The lattice constant of the core and oxidized surface parts shows a decreasing trend as the nanocrystal increases in a size that converges to 5.28 Ǻ in a good agreement with the experiment. Surface and core convergence to the same lattice constant reflects good adherence of oxide layer at the surface. The core density of states shows highly degenerate states that split at the oxygenated (001-(1×1 surface due to symmetry breaking. The nanocrystal surface shows smaller gap and higher valence and conduction bands when compared to the core part, due to oxygen surface atoms and reduced structural symmetry. The smaller surface energy gap shows that energy gap of the nanocrystal is controlled by the surface part. Unlike the core part, the surface part shows a descending energy gap that proves its obedience to quantum confinement effects. Nanocrystal geometry proved to have some influence on all electronic properties including the energy gap.

  13. Orbital Models and Electronic Structure Theory

    DEFF Research Database (Denmark)

    Linderberg, Jan

    2012-01-01

    This tribute to the work by Carl Johan Ballhausen focuses on the emergence of quantitative means for the study of the electronic properties of complexes and molecules. Development, refinement and application of the orbital picture elucidated electric and magnetic features of ranges of molecules...

  14. Structural Uncertainty in Antarctic sea ice simulations

    Science.gov (United States)

    Schneider, D. P.

    2016-12-01

    The inability of the vast majority of historical climate model simulations to reproduce the observed increase in Antarctic sea ice has motivated many studies about the quality of the observational record, the role of natural variability versus forced changes, and the possibility of missing or inadequate forcings in the models (such as freshwater discharge from thinning ice shelves or an inadequate magnitude of stratospheric ozone depletion). In this presentation I will highlight another source of uncertainty that has received comparatively little attention: Structural uncertainty, that is, the systematic uncertainty in simulated sea ice trends that arises from model physics and mean-state biases. Using two large ensembles of experiments from the Community Earth System Model (CESM), I will show that the model is predisposed towards producing negative Antarctic sea ice trends during 1979-present, and that this outcome is not simply because the model's decadal variability is out-of-synch with that in nature. In the "Tropical Pacific Pacemaker" ensemble, in which observed tropical Pacific SST anomalies are prescribed, the model produces very realistic atmospheric circulation trends over the Southern Ocean, yet the sea ice trend is negative in every ensemble member. However, if the ensemble-mean trend (commonly interpreted as the forced response) is removed, some ensemble members show a sea ice increase that is very similar to the observed. While this results does confirm the important role of natural variability, it also suggests a strong bias in the forced response. I will discuss the reasons for this systematic bias and explore possible remedies. This an important problem to solve because projections of 21st -Century changes in the Antarctic climate system (including ice sheet surface mass balance changes and related changes in the sea level budget) have a strong dependence on the mean state of and changes in the Antarctic sea ice cover. This problem is not unique to

  15. Bragg's Law diffraction simulations for electron backscatter diffraction analysis

    International Nuclear Information System (INIS)

    Kacher, Josh; Landon, Colin; Adams, Brent L.; Fullwood, David

    2009-01-01

    In 2006, Angus Wilkinson introduced a cross-correlation-based electron backscatter diffraction (EBSD) texture analysis system capable of measuring lattice rotations and elastic strains to high resolution. A variation of the cross-correlation method is introduced using Bragg's Law-based simulated EBSD patterns as strain free reference patterns that facilitates the use of the cross-correlation method with polycrystalline materials. The lattice state is found by comparing simulated patterns to collected patterns at a number of regions on the pattern using the cross-correlation function and calculating the deformation from the measured shifts of each region. A new pattern can be simulated at the deformed state, and the process can be iterated a number of times to converge on the absolute lattice state. By analyzing an iteratively rotated single crystal silicon sample and recovering the rotation, this method is shown to have an angular resolution of ∼0.04 o and an elastic strain resolution of ∼7e-4. As an example of applications, elastic strain and curvature measurements are used to estimate the dislocation density in a single grain of a compressed polycrystalline Mg-based AZ91 alloy.

  16. Crystal structure from one-electron theory

    DEFF Research Database (Denmark)

    Skriver, H. L.

    1985-01-01

    The authors have studied the crystal structure of all the 3d, 4d, and 5d transition metals at zero pressure and temperature by means of the linear muffin-tin orbital method and Andersen's force theorem. They find that, although the structural energy differences seem to be overestimated by the the......The authors have studied the crystal structure of all the 3d, 4d, and 5d transition metals at zero pressure and temperature by means of the linear muffin-tin orbital method and Andersen's force theorem. They find that, although the structural energy differences seem to be overestimated...

  17. Relation of high harmonic spectra to electronic structure in N2

    International Nuclear Information System (INIS)

    Farrell, J.P.; McFarland, B.K.; Guehr, M.; Bucksbaum, P.H.

    2009-01-01

    High harmonics of N 2 exhibit a number of features that are related to the electronic structure and sub-femtosecond dynamics of the molecule. Through measurements and simulations, we show how the harmonic spectral shape, spectral phase, alignment angle dependence, and intensity dependence can be related to the strong-field ionization and recombination dynamics of the HOMO and HOMO-1 electron orbitals. A field-free static model of the molecule is insufficient to explain the observations.

  18. Complex band structure and electronic transmission eigenchannels

    DEFF Research Database (Denmark)

    Jensen, Anders; Strange, Mikkel; Smidstrup, Soren

    2017-01-01

    and complex band structure, in this case individual eigenchannel transmissions and different complex bands. We present calculations of decay constants for the two most conductive states as determined by complex band structure and standard DFT Landauer transport calculations for one semi-conductor and two...

  19. Syntheses and electronic structures of decamethylmetallocenes

    International Nuclear Information System (INIS)

    Robbins, J.L.

    1981-04-01

    The synthesis of decamethylmanganocene [(eta-C 5 (CH 3 ) 5 ) 2 Mn or (Me 5 Cp) 2 Mn)] is described. Magnetic susceptibility and electron paramagnetic resonance (EPR) studies show that (Me 5 Cp) 2 Mn is a low-spin, 17-electron compound with an orbitally degenerate, 2 E/sub 2g/ [e/sub 2g/ 3 a/sub 1g/ 2 ] ground state. An x-ray crystallographic study of (Me 5 Cp) 2 Mn shows that it is a monomeric, D/sub 5d/ decamethylmetallocene with metal to ring carbon distances that are about 0.3 A shorter than those determined for high-spin manganocenes. The syntheses of new (Me 5 Cp) 2 M (M = Mg,V,Cr,Co, and Ni) and [(Me 5 Cp) 2 M]PF 6 (M = Cr,Co, and Ni) compounds are described. In addition, a preparative route to a novel, dicationic decamethylmetallocene, [(Me 5 Cp) 2 Ni](PF 6 ) 2 is reported. Infrared, nuclear magnetic resonance, magnetic susceptibility, and/or x-ray crystallographic studies indicate that all the above compounds are D/sub 5d/ or D/sub 5h/ decamethylmetallocenes with low-spin electronic configurations. Cyclic voltammetry studies verify the reversibility and the one-electron nature of the (Me 5 Cp) 2 M → [(Me 5 Cp) 2 M] + (M = Cr,Mn,Fe,Co,Ni), [(Me 5 Cp) 2 Mn] - → (Me 5 Cp) 2 Mn and [(Me 5 Cp) 2 Ni] + → [Me 5 Cp) 2 Ni] 2+ redox reactions. These studies reveal that the neutral decamethylmetallocenes are much more easily oxidized than their metallocene counterparts. This result attests to the electron-donating properties of the ten substituent methyl groups. Proton and carbon-13 NMR data are reported for the diamagnetic Mg(II), Mn(I), Fe(II), Co(III), and Ni(IV) decamethylmetallocenes and for [(Me 5 Cp) 2 V(CO) 2 ] + . The uv-visible absorption spectra of the 15-, 18- and 20- electron decamethylmetallocenes are also reported

  20. Syntheses and electronic structures of decamethylmetallocenes

    Energy Technology Data Exchange (ETDEWEB)

    Robbins, J.L.

    1981-04-01

    The synthesis of decamethylmanganocene ((eta-C/sub 5/(CH/sub 3/)/sub 5/)/sub 2/Mn or (Me/sub 5/Cp)/sub 2/Mn)) is described. Magnetic susceptibility and electron paramagnetic resonance (EPR) studies show that (Me/sub 5/Cp)/sub 2/Mn is a low-spin, 17-electron compound with an orbitally degenerate, /sup 2/E/sub 2g/ (e/sub 2g//sup 3/ a/sub 1g//sup 2/) ground state. An x-ray crystallographic study of (Me/sub 5/Cp)/sub 2/Mn shows that it is a monomeric, D/sub 5d/ decamethylmetallocene with metal to ring carbon distances that are about 0.3 A shorter than those determined for high-spin manganocenes. The syntheses of new (Me/sub 5/Cp)/sub 2/M (M = Mg,V,Cr,Co, and Ni) and ((Me/sub 5/Cp)/sub 2/M)PF/sub 6/ (M = Cr,Co, and Ni) compounds are described. In addition, a preparative route to a novel, dicationic decamethylmetallocene, ((Me/sub 5/Cp)/sub 2/Ni)(PF/sub 6/)/sub 2/ is reported. Infrared, nuclear magnetic resonance, magnetic susceptibility, and/or x-ray crystallographic studies indicate that all the above compounds are D/sub 5d/ or D/sub 5h/ decamethylmetallocenes with low-spin electronic configurations. Cyclic voltammetry studies verify the reversibility and the one-electron nature of the (Me/sub 5/Cp)/sub 2/M ..-->.. ((Me/sub 5/Cp)/sub 2/M)/sup +/ (M = Cr,Mn,Fe,Co,Ni), ((Me/sub 5/Cp)/sub 2/Mn)/sup -/ ..-->.. (Me/sub 5/Cp)/sub 2/Mn and ((Me/sub 5/Cp)/sub 2/Ni)/sup +/ ..-->.. (Me/sub 5/Cp)/sub 2/Ni)/sup 2 +/ redox reactions. These studies reveal that the neutral decamethylmetallocenes are much more easily oxidized than their metallocene counterparts. This result attests to the electron-donating properties of the ten substituent methyl groups. Proton and carbon-13 NMR data are reported for the diamagnetic Mg(II), Mn(I), Fe(II), Co(III), and Ni(IV) decamethylmetallocenes and for ((Me/sub 5/Cp)/sub 2/V(CO)/sub 2/)/sup +/. The uv-visible absorption spectra of the 15-, 18- and 20- electron decamethylmetallocenes are also reported.

  1. Radiation defects in Te-implanted germanium. Electron microscopy and computer simulation studies

    International Nuclear Information System (INIS)

    Kalitzova, M.G.; Karpuzov, D.S.; Pashov, N.K.

    1985-01-01

    Direct observation of radiation damage induced by heavy ion implantation in crystalline germanium by means of high-resolution electron microscopy is reported. The dark-field lattice imaging mode is used, under conditions suitable for object-like imaging. Conventional TEM is used for estimating the efficiency of creating visibly damaged regions. Heavy ion damage clusters with three types of inner structure are observed: with near-perfect crystalline cores, and with metastable and stable amorphous cores. The MARLOWE computer code is used to simulate the atomic collision cascades and to obtain the lateral spread distributions of point defects created. A comparison of high-resolution electron microscopy (HREM) with computer simulation results shows encouraging agreement for the average cluster dimensions and for the lateral spread of vacancies and interstitials. (author)

  2. Non-equilibrium Green function method: theory and application in simulation of nanometer electronic devices

    International Nuclear Information System (INIS)

    Do, Van-Nam

    2014-01-01

    We review fundamental aspects of the non-equilibrium Green function method in the simulation of nanometer electronic devices. The method is implemented into our recently developed computer package OPEDEVS to investigate transport properties of electrons in nano-scale devices and low-dimensional materials. Concretely, we present the definition of the four real-time Green functions, the retarded, advanced, lesser and greater functions. Basic relations among these functions and their equations of motion are also presented in detail as the basis for the performance of analytical and numerical calculations. In particular, we review in detail two recursive algorithms, which are implemented in OPEDEVS to solve the Green functions defined in finite-size opened systems and in the surface layer of semi-infinite homogeneous ones. Operation of the package is then illustrated through the simulation of the transport characteristics of a typical semiconductor device structure, the resonant tunneling diodes. (review)

  3. DNA strand breaks induced by electrons simulated with nanodosimetry Monte Carlo simulation code: NASIC

    International Nuclear Information System (INIS)

    Li, Junli; Qiu, Rui; Yan, Congchong; Xie, Wenzhang; Zeng, Zhi; Li, Chunyan; Wu, Zhen; Tung, Chuanjong

    2015-01-01

    The method of Monte Carlo simulation is a powerful tool to investigate the details of radiation biological damage at the molecular level. In this paper, a Monte Carlo code called NASIC (Nanodosimetry Monte Carlo Simulation Code) was developed. It includes physical module, pre-chemical module, chemical module, geometric module and DNA damage module. The physical module can simulate physical tracks of low-energy electrons in the liquid water event-by-event. More than one set of inelastic cross sections were calculated by applying the dielectric function method of Emfietzoglou's optical-data treatments, with different optical data sets and dispersion models. In the pre-chemical module, the ionised and excited water molecules undergo dissociation processes. In the chemical module, the produced radiolytic chemical species diffuse and react. In the geometric module, an atomic model of 46 chromatin fibres in a spherical nucleus of human lymphocyte was established. In the DNA damage module, the direct damages induced by the energy depositions of the electrons and the indirect damages induced by the radiolytic chemical species were calculated. The parameters should be adjusted to make the simulation results be agreed with the experimental results. In this paper, the influence study of the inelastic cross sections and vibrational excitation reaction on the parameters and the DNA strand break yields were studied. Further work of NASIC is underway (authors)

  4. Electronic structure and optical properties of solid C60

    International Nuclear Information System (INIS)

    Mattesini, M.; Ahuja, R.; Sa, L.; Hugosson, H.W.; Johansson, B.; Eriksson, O.

    2009-01-01

    The electronic structure and the optical properties of face-centered-cubic C 60 have been investigated by using an all-electron full-potential method. Our ab initio results show that the imaginary dielectric function for high-energy values looks very similar to that of graphite, revealing close electronic structure similarities between the two systems. We have also identified the origin of different peaks in the dielectric function of fullerene by means of the calculated electronic density of states. The computed optical spectrum compares fairly well with the available experimental data for the Vis-UV absorption spectrum of solid C 60 .

  5. Electronic structure of fractionally nuclear charged atoms

    International Nuclear Information System (INIS)

    Pavao, Antonio C.; Bastos, Cristiano C.; Ferreira, Joacy V.

    2008-01-01

    Different properties of quark chemistry are studied by performing accurate ab initio Hartree- Fock calculations on fractionally nuclear charged atoms. Ground and first excited states of sodium atoms with quarks attached to the nucleus are obtained using CI calculations. It is suggested that the sodium 2 P -> 2 S electronic transition can be used as a guide in searching for unconfined quarks. Also, the variation of the binding electronic energy with nuclear charge in the isoelectronic series of fractionally nuclear charged atoms A ±2/3 and A ±1/3 (A = H, Li, Na, P and Ca) is analyzed. The present calculations suggest that unconfined colored particles have large appetite for heavy nuclei and that quark-antiquark pairs could be stabilized in presence of the atomic matter. (author)

  6. Xyce Parallel Electronic Simulator Reference Guide Version 6.6.

    Energy Technology Data Exchange (ETDEWEB)

    Keiter, Eric R. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Aadithya, Karthik Venkatraman [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Mei, Ting [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Russo, Thomas V. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Schiek, Richard [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Sholander, Peter E. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Thornquist, Heidi K. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Verley, Jason [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

    2016-11-01

    This document is a reference guide to the Xyce Parallel Electronic Simulator, and is a companion document to the Xyce Users' Guide [1] . The focus of this document is (to the extent possible) exhaustively list device parameters, solver options, parser options, and other usage details of Xyce . This document is not intended to be a tutorial. Users who are new to circuit simulation are better served by the Xyce Users' Guide [1] . The information herein is subject to change without notice. Copyright c 2002-2016 Sandia Corporation. All rights reserved. Acknowledgements The BSIM Group at the University of California, Berkeley developed the BSIM3, BSIM4, BSIM6, BSIM-CMG and BSIM-SOI models. The BSIM3 is Copyright c 1999, Regents of the University of California. The BSIM4 is Copyright c 2006, Regents of the University of California. The BSIM6 is Copyright c 2015, Regents of the University of California. The BSIM-CMG is Copyright c 2012 and 2016, Regents of the University of California. The BSIM-SOI is Copyright c 1990, Regents of the University of California. All rights reserved. The Mextram model has been developed by NXP Semiconductors until 2007, Delft University of Technology from 2007 to 2014, and Auburn University since April 2015. Copyrights c of Mextram are with Delft University of Technology, NXP Semiconductors and Auburn University. The MIT VS Model Research Group developed the MIT Virtual Source (MVS) model. Copyright c 2013 Massachusetts Institute of Technology (MIT). The EKV3 MOSFET model was developed by the EKV Team of the Electronics Laboratory-TUC of the Technical University of Crete. Trademarks Xyce TM Electronic Simulator and Xyce TM are trademarks of Sandia Corporation. Orcad, Orcad Capture, PSpice and Probe are registered trademarks of Cadence Design Systems, Inc. Microsoft, Windows and Windows 7 are registered trademarks of Microsoft Corporation. Medici, DaVinci and Taurus are registered trademarks of Synopsys Corporation. Amtec and Tec

  7. Tailoring electronic structure of polyazomethines thin films

    OpenAIRE

    J. Weszka; B. Hajduk; M. Domański; M. Chwastek; J. Jurusik; B. Jarząbek; H. Bednarski; P. Jarka

    2010-01-01

    Purpose: The aim of this work is to show how electronic properties of polyazomethine thin films deposited by chemical vapor deposition method (CVD) can be tailored by manipulating technological parameters of pristine films preparation as well as modifying them while the as-prepared films put into iodine atmosphere.Design/methodology/approach: The recent achievements in the field of designing and preparation methods to be used while preparing polymer photovoltaic solar cells or optoelectronic ...

  8. PIC simulations of the trapped electron filamentation instability in finite-width electron plasma waves

    Science.gov (United States)

    Winjum, B. J.; Banks, J. W.; Berger, R. L.; Cohen, B. I.; Chapman, T.; Hittinger, J. A. F.; Rozmus, W.; Strozzi, D. J.; Brunner, S.

    2012-10-01

    We present results on the kinetic filamentation of finite-width nonlinear electron plasma waves (EPW). Using 2D simulations with the PIC code BEPS, we excite a traveling EPW with a Gaussian transverse profile and a wavenumber k0λDe= 1/3. The transverse wavenumber spectrum broadens during transverse EPW localization for small width (but sufficiently large amplitude) waves, while the spectrum narrows to a dominant k as the initial EPW width increases to the plane-wave limit. For large EPW widths, filaments can grow and destroy the wave coherence before transverse localization destroys the wave; the filaments in turn evolve individually as self-focusing EPWs. Additionally, a transverse electric field develops that affects trapped electrons, and a beam-like distribution of untrapped electrons develops between filaments and on the sides of a localizing EPW. This work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344 and funded by the Laboratory Research and Development Program at LLNL under project tracking code 12-ERD-061. Supported also under Grants DE-FG52-09NA29552 and NSF-Phy-0904039. Simulations were performed on UCLA's Hoffman2 and NERSC's Hopper.

  9. Toward 3D structural information from quantitative electron exit wave analysis

    International Nuclear Information System (INIS)

    Borisenko, Konstantin B; Moldovan, Grigore; Kirkland, Angus I; Wang, Amy; Van Dyck, Dirk; Chen, Fu-Rong

    2012-01-01

    Simulations show that using a new direct imaging detector and accurate exit wave restoration algorithms allows nearly quantitative restoration of electron exit wave phase, which can be regarded as only qualitative for conventional indirect imaging cameras. This opens up a possibility of extracting accurate information on 3D atomic structure of the sample even from a single projection.

  10. Simulations for a compact electron-positron spectrometer

    International Nuclear Information System (INIS)

    Filep, T.; Krasznahorkay, A.; Csatlos, M.; Gulyas, J.

    2011-01-01

    Complete text of publication follows. In the frame of the ENSAR (FP7) project, we are constructing a Compact Positron- Electron spectrometer (COPE) using toroidal magnetic field. It will be used for studying the internal pair creation process in nuclear transitions. It will look like a miniaturized model of the ATLAS spectrometer at CERN at a scale of 1:100. The mean design parameters are high efficiency, good energy resolution and precise angle reconstruction. By our plans the size of this spectrometer would be limited to a diameter of about 30 cm and length about 20 cm, having 1 % energy- and 2deg angular resolutions. The solid angle of the planned spectrometer will be 2π. It is necessary to develop a geometry in which the inhomogeneity of the field can be easily handled. Prior to the construction it was necessary to perform computer simulations in order to avoid rough construction mistakes. The better approach of the reality with simulations is very important. The problem what we have to solve is very complicated. We need to simulate the magnetic field and trajectory of the particle moving in that field. We started our simulations using the PerMag software package. >From the result we learned the followings: 1) It has no meaning to cover the magnets with iron coat because it complicates the magnetic field. 2) It is not a good idea to form the magnetic one-segment from a big magnet and 12 smaller magnets. The fringing field of the small magnets significantly modifies the magnetic field distribution around the segment. On the other hand the construction of one segment from pieces is very difficult in reality. 3) The best shape for a segment which can easily be constructed is simple box. The PerMag package could simulate the magnetic field only in 2D, but we wanted to do more precise simulation in 3D. The free package developed by the European Synchrotron Radiation Facility (ESRF) was used for the simulation of the magnetic field applying the finite element method

  11. Simulation of electron, positron and Bremsstrahlung spectrum generated due to electromagnetic cascade by 2.5 GeV electron hitting lead target using FLUKA code

    International Nuclear Information System (INIS)

    Sahani, P.K.; Dev, Vipin; Haridas, G.; Thakkar, K.K.; Singh, Gurnam; Sarkar, P.K.; Sharma, D.N.

    2009-01-01

    INDUS-2 is a high energy electron accelerator facility where electrons are accelerated in circular ring up to maximum energy 2.5 GeV, to generate synchrotron radiation. During normal operation of the machine a fraction of these electrons is lost, which interact with the accelerator structures and components like vacuum chamber and residual gases in the cavity and hence generates significant amount of Bremsstrahlung radiation. The Bremsstrahlung radiation is highly dependent on the incident electron energy, target material and its thickness. The Bremsstrahlung radiation dominates the radiation environment in such electron storage rings. Because of its broad spectrum extending up to incident electron energy and pulsed nature, it is very difficult to segregate the Bremsstrahlung component from the mixed field environment in accelerators. With the help of FLUKA Monte Carlo code, Bremsstrahlung spectrum generated from 2.5 GeV electron on bombardment of high Z lead target is simulated. To study the variation in Bremsstrahlung spectrum on target thickness, lead targets of 3, 6, 9, 12, 15, 18 mm thickness was used. The energy spectrum of emerging electron and positron is also simulated. The study suggests that as the target thickness increases, the emergent Bremsstrahlung photon fluence increases. With increase in the target thickness Bremsstrahlung photons in the spectrum dominate the low energy part and degrade in high energy part. The electron and positron spectra also extend up to incident electron energy. (author)

  12. Simulation of diode electron source of PSTA latex EBM using OPERA-3D software

    International Nuclear Information System (INIS)

    Taufik; Darsono

    2014-01-01

    Electron beam transport from E-gun to the atmospheres in EBM is determined by main parameters of beam transports such as E-gun, accelerator tube, beam optics (focusing and scanning magnets). In principle the beam transport will optimum if the electron beam travels in axial axes of accelerator tubes, and the beam optics works properly. The EBM E-gun structure of PSTA uses diode type with Pierce cathode where beam transport yield will be affected by electrode voltage of the accelerator tube. To answer above hypothesis the E-gun and accelerator tube will be simulated by making a model used accelerator software programme which is called OPERA-3D. Beam transport parameters, such as distance between cathode and anode of E-gun, accelerator electrode HV, and the symmetry of cathode Pierce E-gun with anode electrode of accelerator tube, will be investigated their impacts to direction and shape of beam transports. The simulation results shows that the three parameters affects to the direction and shape of the beam transport. Diode type of electron gun cannot result parallel electron beam, but the best beam transport of this type electron gun are obtained at the accelerator voltage 300 kV, and the distance between cathode and anode of E-gun 6.1 mm where they are in the symmetry condition. (author)

  13. Monte Carlo simulation of heavy ion induced kinetic electron emission from an Al surface

    CERN Document Server

    Ohya, K

    2002-01-01

    A Monte Carlo simulation is performed in order to study heavy ion induced kinetic electron emission from an Al surface. In the simulation, excitation of conduction band electrons by the projectile ion and recoiling target atoms is treated on the basis of the partial wave expansion method, and the cascade multiplication process of the excited electrons is simulated as well as collision cascade of the recoiling target atoms. Experimental electron yields near conventional threshold energies of heavy ions are simulated by an assumption of a lowering in the apparent surface barrier for the electrons. The present calculation derives components for electron excitations by the projectile ion, the recoiling target atoms and the electron cascades, from the calculated total electron yield. The component from the recoiling target atoms increases with increasing projectile mass, whereas the component from the electron cascade decreases. Although the components from the projectile ion and the electron cascade increase with...

  14. Simulation of electron beam formation and transport in a gas-filled electron-optical system with a plasma emitter

    Energy Technology Data Exchange (ETDEWEB)

    Grishkov, A. A. [Russian Academy of Sciences, Institute of High Current Electronics, Siberian Branch (Russian Federation); Kornilov, S. Yu., E-mail: kornilovsy@gmail.com; Rempe, N. G. [Tomsk State University of Control Systems and Radioelectronics (Russian Federation); Shidlovskiy, S. V. [Tomsk State University (Russian Federation); Shklyaev, V. A. [Russian Academy of Sciences, Institute of High Current Electronics, Siberian Branch (Russian Federation)

    2016-07-15

    The results of computer simulations of the electron-optical system of an electron gun with a plasma emitter are presented. The simulations are performed using the KOBRA3-INP, XOOPIC, and ANSYS codes. The results describe the electron beam formation and transport. The electron trajectories are analyzed. The mechanisms of gas influence on the energy inhomogeneity of the beam and its current in the regions of beam primary formation, acceleration, and transport are described. Recommendations for optimizing the electron-optical system with a plasma emitter are presented.

  15. One-Electron Theory of Metals. Cohesive and Structural Properties

    DEFF Research Database (Denmark)

    Skriver, Hans Lomholt

    The work described in the report r.nd the 16 accompanying publications is based upon a one-electron theory obtained within the local approximation to density-functional theory, and deals with the ground state of metals as obtained from selfconsistent electronic-structure calculations performed...... by means of the Linear Muffin-Tin Orbital (LMTO) method. It has been the goal of the work to establish how well this one-electron approach describes physical properties such as the crystal structures of the transition metals, the structural phase transitions in the alkali, alkaline earth, and rare earth...

  16. Structure and electron-ion correlation in liquid Mg

    Energy Technology Data Exchange (ETDEWEB)

    Tahara, Shuta [Graduate School of Sciences, Kyushu University, 4-2-1 Ropponmatsu Chuo-ku, Fukuoka 810-8560 (Japan); Fujii, Hiroyuki [Graduate School of Sciences, Kyushu University, 4-2-1 Ropponmatsu Chuo-ku, Fukuoka 810-8560 (Japan); Japan Synchrotron Radiation Research Institute, 1-1-1 Kouto Sayo-cho, Sayo-gun, Hyogo 679-5198 (Japan); Yokota, Yukinobu [Graduate School of Sciences, Kyushu University, 4-2-1 Ropponmatsu Chuo-ku, Fukuoka 810-8560 (Japan); Kawakita, Yukinobu [Department of Physics, Faculty of Sciences, Kyushu University, 4-2-1 Ropponmatsu Chuo-ku, Fukuoka 810-8560 (Japan); Kohara, Shinji [Japan Synchrotron Radiation Research Institute, 1-1-1 Kouto Sayo-cho, Sayo-gun, Hyogo 679-5198 (Japan); Takeda, Shin' ichi [Department of Physics, Faculty of Sciences, Kyushu University, 4-2-1 Ropponmatsu Chuo-ku, Fukuoka 810-8560 (Japan)]. E-mail: takeda@rc.kyushu-u.ac.jp

    2006-11-15

    For liquid Mg at 700 deg. C, structure factors were obtained from both neutron and X-ray diffraction measurements. The bond angle and coordination number distributions were derived from the reverse Monte Carlo analysis. By a combination of both structure factors, charge density function and electron-ion partial structure factor were deduced.

  17. Xyce Parallel Electronic Simulator Users Guide Version 6.2.

    Energy Technology Data Exchange (ETDEWEB)

    Keiter, Eric R.; Mei, Ting; Russo, Thomas V.; Schiek, Richard Louis; Sholander, Peter E.; Thornquist, Heidi K.; Verley, Jason C.; Baur, David Gregory

    2014-09-01

    This manual describes the use of the Xyce Parallel Electronic Simulator. Xyce has been de- signed as a SPICE-compatible, high-performance analog circuit simulator, and has been written to support the simulation needs of the Sandia National Laboratories electrical designers. This development has focused on improving capability over the current state-of-the-art in the following areas: Capability to solve extremely large circuit problems by supporting large-scale parallel com- puting platforms (up to thousands of processors). This includes support for most popular parallel and serial computers. A differential-algebraic-equation (DAE) formulation, which better isolates the device model package from solver algorithms. This allows one to develop new types of analysis without requiring the implementation of analysis-specific device models. Device models that are specifically tailored to meet Sandia's needs, including some radiation- aware devices (for Sandia users only). Object-oriented code design and implementation using modern coding practices. Xyce is a parallel code in the most general sense of the phrase -- a message passing parallel implementation -- which allows it to run efficiently a wide range of computing platforms. These include serial, shared-memory and distributed-memory parallel platforms. Attention has been paid to the specific nature of circuit-simulation problems to ensure that optimal parallel efficiency is achieved as the number of processors grows. Trademarks The information herein is subject to change without notice. Copyright c 2002-2014 Sandia Corporation. All rights reserved. Xyce TM Electronic Simulator and Xyce TM are trademarks of Sandia Corporation. Portions of the Xyce TM code are: Copyright c 2002, The Regents of the University of California. Produced at the Lawrence Livermore National Laboratory. Written by Alan Hindmarsh, Allan Taylor, Radu Serban. UCRL-CODE-2002-59 All rights reserved. Orcad, Orcad Capture, PSpice and Probe are

  18. Xyce Parallel Electronic Simulator Users Guide Version 6.4

    Energy Technology Data Exchange (ETDEWEB)

    Keiter, Eric R. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Mei, Ting [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Russo, Thomas V. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Schiek, Richard [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Sholander, Peter E. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Thornquist, Heidi K. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Verley, Jason [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Baur, David Gregory [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

    2015-12-01

    This manual describes the use of the Xyce Parallel Electronic Simulator. Xyce has been de- signed as a SPICE-compatible, high-performance analog circuit simulator, and has been written to support the simulation needs of the Sandia National Laboratories electrical designers. This development has focused on improving capability over the current state-of-the-art in the following areas: Capability to solve extremely large circuit problems by supporting large-scale parallel com- puting platforms (up to thousands of processors). This includes support for most popular parallel and serial computers. A differential-algebraic-equation (DAE) formulation, which better isolates the device model package from solver algorithms. This allows one to develop new types of analysis without requiring the implementation of analysis-specific device models. Device models that are specifically tailored to meet Sandia's needs, including some radiation- aware devices (for Sandia users only). Object-oriented code design and implementation using modern coding practices. Xyce is a parallel code in the most general sense of the phrase -- a message passing parallel implementation -- which allows it to run efficiently a wide range of computing platforms. These include serial, shared-memory and distributed-memory parallel platforms. Attention has been paid to the specific nature of circuit-simulation problems to ensure that optimal parallel efficiency is achieved as the number of processors grows. Trademarks The information herein is subject to change without notice. Copyright c 2002-2015 Sandia Corporation. All rights reserved. Xyce TM Electronic Simulator and Xyce TM are trademarks of Sandia Corporation. Portions of the Xyce TM code are: Copyright c 2002, The Regents of the University of California. Produced at the Lawrence Livermore National Laboratory. Written by Alan Hindmarsh, Allan Taylor, Radu Serban. UCRL-CODE-2002-59 All rights reserved. Orcad, Orcad Capture, PSpice and Probe are

  19. Structural and electronic parameters of ferroelectric KWOF

    Science.gov (United States)

    Atuchin, V. V.; Gavrilova, T. A.; Kesler, V. G.; Molokeev, M. S.; Aleksandrov, K. S.

    2010-11-01

    The low-temperature ferroelectric G2 polymorph of K 3WO 3F 3 oxyfluoride is formed by chemical synthesis. The electronic parameters of G2-K 3WO 3F 3 have been measured by X-ray photoelectron spectroscopy under excitation with Al Kα radiation (1486.6 eV). Detailed spectra have been recorded for all element core levels and Auger lines. The chemical bonding effects in the WO 3F 3 and WO 6 octahedrons are considered by using the binding energy difference ΔBE(O-W)=BE(O 1s)-BE(W 4f).

  20. Nodal Structure of the Electronic Wigner Function

    DEFF Research Database (Denmark)

    Schmider, Hartmut; Dahl, Jens Peder

    1996-01-01

    On the example of several atomic and small molecular systems, the regular behavior of nodal patterns in the electronic one-particle reduced Wigner function is demonstrated. An expression found earlier relates the nodal pattern solely to the dot-product of the position and the momentum vector......, if both arguments are large. An argument analogous to the ``bond-oscillatory principle'' for momentum densities links the nuclear framework in a molecule to an additional oscillatory term in momenta parallel to bonds. It is shown that these are visible in the Wigner function in terms of characteristic...

  1. Electronic structure of the light actinides

    International Nuclear Information System (INIS)

    Dunlap, B.D.

    1976-01-01

    In the last few years, considerable advances have been made in our understanding of the properties of the light actinides. Although these are 5f transition elements formally equivalent to the lanthanide (4f) elements, these materials show a much more varied behavior due to the larger spatial extent and ionizability of the 5f electrons. A review is given of some areas of current interest, especially where hyperfine measurements have played an active role. These include studies of a variety of magnetic phenomena, systematics of isomer shift measurements, and studies of paramagnetic relaxation

  2. Electron Energization and Structure of the Diffusion Region During Asymmetric Reconnection

    Science.gov (United States)

    Chen, Li-Jen; Hesse, Michael; Wang, Shan; Bessho, Naoki; Daughton, William

    2016-01-01

    Results from particle-in-cell simulations of reconnection with asymmetric upstream conditions are reported to elucidate electron energization and structure of the electron diffusion region (EDR). Acceleration of unmagnetized electrons results in discrete structures in the distribution functions and supports the intense current and perpendicular heating in the EDR. The accelerated electrons are cyclotron turned by the reconnected magnetic field to produce the outflow jets, and as such, the acceleration by the reconnection electric field is limited, leading to resistivity without particle-particle or particle-wave collisions. A map of electron distributions is constructed, and its spatial evolution is compared with quantities previously proposed to be EDR identifiers to enable effective identifications of the EDR in terrestrial magnetopause reconnection.

  3. Electronic and structural properties of B i2S e3:Cu

    Science.gov (United States)

    Sobczak, Kamil; Strak, Pawel; Kempisty, Pawel; Wolos, Agnieszka; Hruban, Andrzej; Materna, Andrzej; Borysiuk, Jolanta

    2018-04-01

    Electronic and structural properties of B i2S e3 and its extension to copper doped B i2S e3:Cu were studied using combined ab initio simulations and transmission electron microscopy based techniques, including electron energy loss spectroscopy, energy filtered transmission electron microscopy, and energy dispersive x-ray spectroscopy. The stability of the mixed phases was investigated for substitutional and intercalation changes of basic B i2S e3 structure. Four systems were compared: B i2S e3 , structures obtaining by Cu intercalation of the van der Waals gap, by substitution of Bi by Cu in quintuple layers, and C u2Se . The structures were identified and their electronic properties were obtained. Transmission electron microscopy measurements of B i2S e3 and the B i2S e3:Cu system identified the first structure as uniform and the second as composite, consisting of a nonuniform lower-Cu-content matrix and randomly distributed high-Cu-concentration precipitates. Critical comparison of the ab initio and experimental data identified the matrix as having a B i2S e3 dominant part with randomly distributed Cu-intercalated regions having 1Cu-B i2S e3 structure. The precipitates were determined to have 3Cu-B i2S e3 structure.

  4. Electronic structure theory of alloy phase stability

    International Nuclear Information System (INIS)

    Turchi, P.E.A.; Sluiter, M.

    1992-01-01

    We present a brief overview of the advanced methodology which has been developed and applied to the study of phase stability properties in substitutional alloys. The approach is based on the real space version of the Generalized Perturbation Method within the Korringa-Kohn-Rostoker multiple scattering formulation of the Coherent Potential Approximation. Temperature effects are taken into account with a generalized meanfield approach, namely the Cluster Variation Method, or with Monte-Carlo simulations. We show that this approach is well suited for studying ground state properties of substitutional alloys, for calculating energies of idealized interfaces and antiphase boundaries, and finally to compute alloy phase diagrams

  5. Simulating CubeSat Structure Deployment Dynamics, Phase I

    Data.gov (United States)

    National Aeronautics and Space Administration — There is high value in simulating the nonlinear dynamics of stowing, deploying, and performance of deployable space structures, especially given the profound...

  6. Electron beam crosslinked PVC : structure property relationships

    International Nuclear Information System (INIS)

    Gupta, Neeraj K.; Sabharwal, Sunil

    2001-01-01

    PVC is used extensively for its insulating properties for the manufacture of wires and cables and for other applications. Its gradual degradation, oxidation and even dehydro chlorination restricts use for long lasting period in installations such as high temperature zones, underground cables, communication systems, electro-nuclear facilities, etc. The technological properties and performance characteristics of PVC based insulation can be improved via crosslinking by high-energy electrons. PVC is however a polymer, which on irradiation predominantly undergoes degradation. To avoid degradation, it needs to be compounded with sensitizing agents or multifunctional monomers so that crosslinking is the predominant reaction. Radiation cross linkable formulations are complex mixtures of resin and various additives incorporated for achieving desired technological and performance characteristics, ease of processing and improving quality. The proper choice of additives and sensitizing agents enable low dose requirements for efficient crosslinking and improvements in various technological properties. The purposes of this work was to investigate the effect of using a binary sensitizer blend of a trifunctional monomer and a rubber in PVC, and develop suitable electron beam cross linkable formulations for wire insulation. This paper presents some aspects of the investigations and development of insulation demonstrated at industrial scale

  7. Electron beam treatment of simulated marine diesel exhaust gases

    Directory of Open Access Journals (Sweden)

    Licki Janusz

    2015-09-01

    Full Text Available The exhaust gases from marine diesel engines contain high SO2 and NOx concentration. The applicability of the electron beam flue gas treatment technology for purification of marine diesel exhaust gases containing high SO2 and NOx concentration gases was the main goal of this paper. The study was performed in the laboratory plant with NOx concentration up to 1700 ppmv and SO2 concentration up to 1000 ppmv. Such high NOx and SO2 concentrations were observed in the exhaust gases from marine high-power diesel engines fuelled with different heavy fuel oils. In the first part of study the simulated exhaust gases were irradiated by the electron beam from accelerator. The simultaneous removal of SO2 and NOx were obtained and their removal efficiencies strongly depend on irradiation dose and inlet NOx concentration. For NOx concentrations above 800 ppmv low removal efficiencies were obtained even if applied high doses. In the second part of study the irradiated gases were directed to the seawater scrubber for further purification. The scrubbing process enhances removal efficiencies of both pollutants. The SO2 removal efficiencies above 98.5% were obtained with irradiation dose greater than 5.3 kGy. For inlet NOx concentrations of 1700 ppmv the NOx removal efficiency about 51% was obtained with dose greater than 8.8 kGy. Methods for further increase of NOx removal efficiency are presented in the paper.

  8. Molecular dynamics simulation of electron trapping in the sapphire lattice

    International Nuclear Information System (INIS)

    Rambaut, C.; Oh, K.H.; Fayeulle, S.; Kohanoff, J.

    1995-10-01

    Energy storage and release in dielectric materials can be described on the basis of the charge trapping mechanism. Most phenomenological aspects have been recently rationalized in terms of the space charge mode. Dynamical aspects are studied here by performing Molecular Dynamics simulations. We show that an excess electron introduced into the sapphire lattice (α -Al 2 O 3 ) can be trapped only at a limited number of sites. The energy gained by allowing the electron to localize in these sites is of the order of 4-5 eV, in good agreement with the results of the space charge model. Displacements of the neighboring ions due to the implanted charge are shown to be localized in a small region of about 5 A. Detrapping is observed at 250 K. The ionic displacements turn out to play an important role in modifying the potential landscape by lowering, in a dynamical way, the barriers that cause localization at low temperature. (author). 18 refs, 7 figs, 2 tabs

  9. Electron Scale Structures and Magnetic Reconnection Signatures in the Turbulent Magnetosheath

    Science.gov (United States)

    Yordanova, E.; Voros, Z.; Varsani, A.; Graham, D. B.; Norgren, C.; Khotyaintsev, Yu. V.; Vaivads, A.; Eriksson, E.; Nakamura, R.; Lindqvist, P.-A.; hide

    2016-01-01

    Collisionless space plasma turbulence can generate reconnecting thin current sheets as suggested by recent results of numerical magnetohydrodynamic simulations. The Magnetospheric Multiscale (MMS) mission provides the first serious opportunity to verify whether small ion-electron-scale reconnection, generated by turbulence, resembles the reconnection events frequently observed in the magnetotail or at the magnetopause. Here we investigate field and particle observations obtained by the MMS fleet in the turbulent terrestrial magnetosheath behind quasi-parallel bow shock geometry. We observe multiple small-scale current sheets during the event and present a detailed look of one of the detected structures. The emergence of thin current sheets can lead to electron scale structures. Within these structures, we see signatures of ion demagnetization, electron jets, electron heating, and agyrotropy suggesting that MMS spacecraft observe reconnection at these scales.

  10. Dynamical simulation of electron transfer processes in self-assembled monolayers at metal surfaces using a density matrix approach

    Science.gov (United States)

    Prucker, V.; Bockstedte, M.; Thoss, M.; Coto, P. B.

    2018-03-01

    A single-particle density matrix approach is introduced to simulate the dynamics of heterogeneous electron transfer (ET) processes at interfaces. The characterization of the systems is based on a model Hamiltonian parametrized by electronic structure calculations and a partitioning method. The method is applied to investigate ET in a series of nitrile-substituted (poly)(p-phenylene)thiolate self-assembled monolayers adsorbed at the Au(111) surface. The results show a significant dependence of the ET on the orbital symmetry of the donor state and on the molecular and electronic structure of the spacer.

  11. Dynamical simulation of electron transfer processes in self-assembled monolayers at metal surfaces using a density matrix approach.

    Science.gov (United States)

    Prucker, V; Bockstedte, M; Thoss, M; Coto, P B

    2018-03-28

    A single-particle density matrix approach is introduced to simulate the dynamics of heterogeneous electron transfer (ET) processes at interfaces. The characterization of the systems is based on a model Hamiltonian parametrized by electronic structure calculations and a partitioning method. The method is applied to investigate ET in a series of nitrile-substituted (poly)(p-phenylene)thiolate self-assembled monolayers adsorbed at the Au(111) surface. The results show a significant dependence of the ET on the orbital symmetry of the donor state and on the molecular and electronic structure of the spacer.

  12. Electronic structure and isomer shifts of Sn halides

    International Nuclear Information System (INIS)

    Terra, J.; Guenzburger, D.

    1988-01-01

    The all-electron first-principles Discrete Variational method was employed to study the electronic structure of SnF 4 , SnCl 4 , SnBr 4 and SnI 4 . Values of the electronic density at the Sn nucleus were derived and related to 119 Sn Isomer Shifts to obtain the nuclear constant Δ 2 >. Differences in values of ρ(o) area discussed in terms of the chemical bonding between Sn and halogen atoms. (author) [pt

  13. Electronic structure of graphene beyond the linear dispersion regime

    OpenAIRE

    POWER, STEPHEN; FERREIRA, MAURO

    2011-01-01

    PUBLISHED Among the many interesting features displayed by graphene, one of the most attractive is the simplicity with which its electronic structure can be described. The study of its physical properties is significantly simplified by the linear dispersion relation of electrons in a narrow range around the Fermi level. Unfortunately, the mathematical simplicity of graphene electrons is limited only to this narrow energy region and is not very practical when dealing with problems that invo...

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

    International Nuclear Information System (INIS)

    Carlsson, A.E.

    1992-01-01

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

  15. Stability and electronic structure of carbon capsules with superior gas storage properties: A theoretical study

    International Nuclear Information System (INIS)

    Manna, Arun K.; Pati, Swapan K.

    2013-01-01

    Highlights: • Stability and electronic structure of various carbon capsules are studied. • Effects of capsule’s sizes on electronic and optical properties are explored. • Changes in cohesive and formation energy and electronic gap are discussed. • Capsule’s gas storage propensity is addressed using DFT and ab initio MD. • Capsule’s optical absorptions are discussed with and without stored gas molecules. - Abstract: Structures, electronic and optical properties of carbon nanocapsules of varying sizes (length and diameter) are studied using first-principles density functional theory. Based on calculated cohesive energy, formation energy, electronic gap and extent of orbital delocalization, we examine structural stability and changes in low-energy physics of these carbon capsules. We find that both cohesive and formation energy decrease with increase in capsule’s sizes, indicating their greater structural rigidity and favorable formation feasibility. The electronic gap also decreases with increase in capsule’s sizes due to the larger electronic delocalization. The simulated optical absorption spectra show lowering of low-energy peak positions with increase in the capsule’s dimensions, consistent with the reduction in electronic gap. Additionally, we also provide an estimate of gas storage capacity for the larger carbon capsule (C 460 ) considered. We find 7.69 wt.% and 28.08 wt.% storage propensity for hydrogen and carbon dioxide gases, respectively, which clearly suggests their potential use as light storage materials

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

    International Nuclear Information System (INIS)

    Tait, E W; Payne, M C; Ratcliff, L E; Haynes, P D; Hine, N D M

    2016-01-01

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

  17. Electronic structure of filled tetrahedral semiconductors

    NARCIS (Netherlands)

    Wood, D.M.; Zunger, Alex; Groot, R. de

    1985-01-01

    We discuss the susceptibility of zinc-blende semiconductors to band-structure modification by insertion of small atoms at their tetrahedral interstitial states. GaP is found to become a direct-gap semiconductor with two He atoms present at its interstitial sites; Si does not. Analysis of the factors

  18. Electronic Band Structure of Helical Polyisocyanides.

    Science.gov (United States)

    Champagne, Benoît; Liégeois, Vincent; Fripiat, Joseph G; Harris, Frank E

    2017-10-19

    Restricted Hartree-Fock computations are reported for a methyl isocyanide polymer (repeating unit -C═N-CH 3 ), whose most stable conformation is expected to be a helical chain. The computations used a standard contracted Gaussian orbital set at the computational levels STO-3G, 3-21G, 6-31G, and 6-31G**, and studies were made for two line-group configurations motivated by earlier work and by studies of space-filling molecular models: (1) A structure of line-group symmetry L9 5 , containing a 9-fold screw axis with atoms displaced in the axial direction by 5/9 times the lattice constant, and (2) a structure of symmetry L4 1 that had been proposed, containing a 4-fold screw axis with translation by 1/4 of the lattice constant. Full use of the line-group symmetry was employed to cause most of the computational complexity to depend only on the size of the asymmetric repeating unit. Data reported include computed bond properties, atomic charge distribution, longitudinal polarizability, band structure, and the convoluted density of states. Most features of the description were found to be insensitive to the level of computational approximation. The work also illustrates the importance of exploiting line-group symmetry to extend the range of polymer structural problems that can be treated computationally.

  19. Electronic structure and ionicity of actinide oxides from first principles

    DEFF Research Database (Denmark)

    Petit, Leon; Svane, Axel; Szotek, Z.

    2010-01-01

    The ground-state electronic structures of the actinide oxides AO, A2O3, and AO2 (A=U, Np, Pu, Am, Cm, Bk, and Cf) are determined from first-principles calculations, using the self-interaction corrected local spin-density approximation. Emphasis is put on the degree of f-electron localization, whi...

  20. On the electronic structure of high Tc superconductors

    International Nuclear Information System (INIS)

    Fink, J.; Nuecker, N.; Romberg, H.; Alexander, M.; Knupfer, M.; Mante, J.; Claessen, R.; Buslaps, T.; Harm, S.; Manzke, R.; Skibowski, M.

    1992-01-01

    Studies of the electronic structure of high-T c superconductors and related compounds by high-energy spectroscopies are reviewed. In particular, we report on investigations by electron energy-loss, angle-resolved photoemission, and inverse angle-resolved photoemission spectroscopy. Information on the symmetry and the character of states close to the Fermi level has been obtained. 25 refs., 8 figs

  1. Electronic structure and equilibrium properties of hcp titanium

    Indian Academy of Sciences (India)

    The electronic structures of hexagonal-close-packed divalent titanium (3-d) and zirconium (4-d) transition metals are studied by using a non-local model potential method. From the present calculation of energy bands, Fermi energy, density of states and the electronic heat capacity of these two metals are determined and ...

  2. Weiss oscillations in the electronic structure of modulated graphene

    International Nuclear Information System (INIS)

    Tahir, M; Sabeeh, K; MacKinnon, A

    2007-01-01

    We present a theoretical study of the electronic structure of modulated graphene in the presence of a perpendicular magnetic field. The density of states and the bandwidth for the Dirac electrons in this system are determined. The appearance of unusual Weiss oscillations in the bandwidth and density of states is the main focus of this work

  3. Electronic Structure of Au25 Clusters: Between Discrete and Continuous

    KAUST Repository

    Katsiev, Khabiboulakh

    2016-07-15

    Here, an approach based on synchrotron resonant photoemission is emplyed to explore the transition between quantization and hybridization of the electronic structure in atomically precise ligand-stabilized nanoparticles. While the presence of ligands maintains quantization in Au25 clusters, their removal renders increased hybridization of the electronic states at the vicinity of the Fermi level. These observations are supported by DFT studies.

  4. Electronic Structure of Au25 Clusters: Between Discrete and Continuous

    KAUST Repository

    Katsiev, Khabiboulakh; Lozova, Nataliya; Wang, Lu; Katla, Saikrishna; Li, Ruipeng; Mei, Wai Ning; Skrabalak, Sara; Challa, Challa; Losovyj, Yaroslav

    2016-01-01

    Here, an approach based on synchrotron resonant photoemission is emplyed to explore the transition between quantization and hybridization of the electronic structure in atomically precise ligand-stabilized nanoparticles. While the presence of ligands maintains quantization in Au25 clusters, their removal renders increased hybridization of the electronic states at the vicinity of the Fermi level. These observations are supported by DFT studies.

  5. Structures and electronics of buried and unburied semiconductor interfaces

    International Nuclear Information System (INIS)

    Kamiya, Itaru

    2011-01-01

    The structure of interfaces plays an important role in determining the electronic properties of semiconductor nanostructures. Here, such examples are shown and discussed using semiconductor nanostructures prepared by molecular beam epitaxy and colloidal synthesis.

  6. Manganites in Perovskite Superlattices: Structural and Electronic Properties

    KAUST Repository

    Jiwuer, Jilili

    2016-01-01

    Perovskite manganites are widely investigated compounds due to the discovery of the colossal magnetoresistance effect in 1994. They have a broad range of structural, electronic, magnetic properties and potential device applications in sensors

  7. Structure and electron-ion correlation of liquid germanium

    Energy Technology Data Exchange (ETDEWEB)

    Kawakita, Y. [Faculty of Sciences, Kyushu University, 4-2-1 Ropponmatsu, Fukuoka 810-8560 (Japan)]. E-mail: kawakita@rc.kyushu-u.ac.jp; Fujita, S. [Graduate School of Sciences, Kyushu University, 4-2-1 Ropponmatsu, Fukuoka 810-8560 (Japan); Kohara, S. [Japan Synchrotron Radiation Research Institute, 1-1-1 Kouto Mikazuki-cho, Hyogo 679-5198 (Japan); Ohshima, K. [Graduate School of Sciences, Kyushu University, 4-2-1 Ropponmatsu, Fukuoka 810-8560 (Japan); Fujii, H. [Graduate School of Sciences, Kyushu University, 4-2-1 Ropponmatsu, Fukuoka 810-8560 (Japan); Yokota, Y. [Graduate School of Sciences, Kyushu University, 4-2-1 Ropponmatsu, Fukuoka 810-8560 (Japan); Takeda, S. [Faculty of Sciences, Kyushu University, 4-2-1 Ropponmatsu, Fukuoka 810-8560 (Japan)

    2005-08-15

    Structure factor of liquid germanium (Ge) has a shoulder at {theta} = 3.2 A{sup -1} in the high-momentum-transfer region of the first peak. To investigate the origin of such a non-simplicity in the structure, high energy X-ray diffraction measurements have been performed using 113.26 keV incident X-ray, at BL04B2 beamline of SPring-8. By a combination of the obtained structure factor with the reported neutron diffraction data, charge density function and electron-ion partial structure factor have been deduced. The peak position of the charge distribution is located at about 1 A, rather smaller r value than the half value of nearest neighbor distance ({approx}2.7 A), which suggests that valence electrons of liquid Ge play a role of screening electrons around a metallic ion rather than covalently bonding electrons.

  8. Structure functions in electron-nucleon deep inelastic scattering

    Energy Technology Data Exchange (ETDEWEB)

    Saleem, M.; Fazal-E-Aleem (University of the Punjab, Lahore (Pakistan). Dept. of Physics)

    1982-06-26

    The phenomenological expressions for the structure functions in electron-nucleon deep inelastic scattering are proposed and are shown to satisfy the experimental data as well as a number of sum rules.

  9. First-principle calculations of structural, electronic, optical, elastic ...

    Indian Academy of Sciences (India)

    S CHEDDADI

    2017-11-28

    Nov 28, 2017 ... First-principle calculations on the structural, electronic, optical, elastic and thermal properties of the chalcopyrite ... The Kohn–Sham equations were solved using the ... RMTKmax = 7 was used for all the investigated systems,.

  10. Electronic structure of incident carbon ions on a graphite surface

    International Nuclear Information System (INIS)

    Kiuchi, Masato; Takeuchi, Takae; Yamamoto, Masao.

    1997-01-01

    The electronic structure of an incident carbon ion on a graphite surface is discussed on the basis of ab initio molecular orbital calculations. A carbon cation forms a covalent bond with the graphite, and a carbon nonion is attracted to the graphite surface through van der Waals interaction. A carbon anion has no stable state on a graphite surface. The charge effects of incident ions become clear upon detailed examination of the electronic structure. (author)

  11. Atomic and electronic structure transformations of silver nanoparticles under rapid cooling conditions

    OpenAIRE

    Lobato, I.; Rojas, J.; Landauro, C. V.; Torres, J.

    2008-01-01

    The structural evolution and dynamics of silver nanodrops Ag${}_{2896}$ (4.4 nm in diameter) during rapid cooling conditions has been studied by means of molecular dynamics simulations and electronic density of state calculations. The interaction of silver atoms is modeled by a tight-binding semiempirical interatomic potential proposed by Cleri and Rosato. The pair correlation functions and the pair analysis technique is applied to reveal the structural transition in the process of solidifica...

  12. Electron Debye scale Kelvin-Helmholtz instability: Electrostatic particle-in-cell simulations

    International Nuclear Information System (INIS)

    Lee, Sang-Yun; Lee, Ensang; Kim, Khan-Hyuk; Lee, Dong-Hun; Seon, Jongho; Jin, Ho

    2015-01-01

    In this paper, we investigated the electron Debye scale Kelvin-Helmholtz (KH) instability using two-dimensional electrostatic particle-in-cell simulations. We introduced a velocity shear layer with a thickness comparable to the electron Debye length and examined the generation of the KH instability. The KH instability occurs in a similar manner as observed in the KH instabilities in fluid or ion scales producing surface waves and rolled-up vortices. The strength and growth rate of the electron Debye scale KH instability is affected by the structure of the velocity shear layer. The strength depends on the magnitude of the velocity and the growth rate on the velocity gradient of the shear layer. However, the development of the electron Debye scale KH instability is mainly determined by the electric field generated by charge separation. Significant mixing of electrons occurs across the shear layer, and a fraction of electrons can penetrate deeply into the opposite side fairly far from the vortices across the shear layer

  13. Electron behavior in ion beam neutralization in electric propulsion: full particle-in-cell simulation

    International Nuclear Information System (INIS)

    Usui, Hideyuki; Hashimoto, Akihiko; Miyake, Yohei

    2013-01-01

    By performing full Particle-In-Cell simulations, we examined the transient response of electrons released for the charge neutralization of a local ion beam emitted from an ion engine which is one of the electric propulsion systems. In the vicinity of the engine, the mixing process of electrons in the ion beam region is not so obvious because of large difference of dynamics between electrons and ions. A heavy ion beam emitted from a spacecraft propagates away from the engine and forms a positive potential region with respect to the background. Meanwhile electrons emitted for a neutralizer located near the ion engine are electrically attracted or accelerated to the core of the ion beam. Some electrons with the energy lower than the ion beam potential are trapped in the beam region and move along with the ion beam propagation with a multi-streaming structure in the beam potential region. Since the locations of the neutralizer and the ion beam exit are different, the above-mentioned bouncing motion of electrons is also observed in the direction of the beam diameter

  14. The role of ab initio electronic structure calculations in studies of the strength of materials

    International Nuclear Information System (INIS)

    Sob, M.; Friak, M.; Legut, D.; Fiala, J.; Vitek, V.

    2004-01-01

    In this paper we give an account of applications of quantum-mechanical (first-principles) electronic structure calculations to the problem of theoretical tensile strength in metals and intermetallics. First, we review previous as well as ongoing research on this subject. We then describe briefly the electronic structure calculational methods and simulation of the tensile test. This approach is then illustrated by calculations of theoretical tensile strength in iron and in the intermetallic compound Ni 3 Al. The anisotropy of calculated tensile strength is explained in terms of higher-symmetry structures encountered along the deformation paths studied. The table summarizing values of theoretical tensile strengths calculated up to now is presented and the role of ab initio electronic structure calculations in contemporary studies of the strength of material is discussed

  15. Sheath structure transition controlled by secondary electron emission

    Science.gov (United States)

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

    2015-04-01

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

  16. Electronic structure of UCl5: A reexamination

    International Nuclear Information System (INIS)

    Soule, E.; Edelstein, N.

    1980-01-01

    On the basis of the absorption spectrum of UCl 5 recorded at 4.2 K, Leung and Poon attempted a determination of both the spin-orbit coupling constant and the crystal field parameters. Their parameters, however, led to a calculated g-tensor at variance with the position of the electron paramagnetic resonance line observed by Miyake et al. It was therefore attempted to simultaneously interpret both spectra (absorption and EPR), assuming the validity of the Newman superposition model, and taking the point symmetry group on each uranium of the (UCl 5 ) 2 dimer as C 2 sub(v). We obtain one and only one satisfactory solution, namely a set of parameters that reasonably reproduce the observed absorption peaks, and lead to the following principal values of the g-tensor: gx = 0.226 (unobservable); gy = 1.187; gz = 1.186. Therefore the paradox stemming from the apparent isotropy of the EPR signal for a species of low point symmetry is resolved. (orig.)

  17. Electronic structure of metal overlayers on rhodium

    International Nuclear Information System (INIS)

    Feibelman, P.J.; Hamann, D.R.

    1983-01-01

    We have evaluated work functions, surface core-level shifts, and surface band dispersions for clean, Ag-covered, and Pd-covered Rh(100) surfaces, and for clean and Ag-covered Rh(111). The calculations were performed self-consistently, using the surface-linearized augmented-plane-wave method. As expected from the Pauling electronegativities, Ag adsorption lowers the work function from the clean Rh value, by several tenths of an eV, while Pd has an almost negligible effect. The values calculated for the core-level shifts of various films are shown to correspond to expectations based on surface band narrowing and layerwise charge neutrality. Using the core-level shifts, we predict heat-of-adsorption differences (for Ag on Pd vs Ag on Rh, etc.) that are in quite good agreement with the empirical predictions of Miedema and Dorleijn. Finally, the chemical inactivity of the Ag-covered Rh surface is associated with the fact that, for that system, the outer-layer local density of states is essentially that of Ag, with a characteristically low value at the Fermi energy. On the other hand, the Pd-covered Rh surface should behave much like clean Rh with an extra electron per surface atom. The surface band dispersions for the Pd-covered and clean Rh surfaces are closely similar. This result contrasts sharply with the case of Pd-covered Nb, for which, because of the appreciable electronegativity difference, the Pd overlayer is effectively ''noble.''

  18. Electronic structure properties of UO2 as a Mott insulator

    Science.gov (United States)

    Sheykhi, Samira; Payami, Mahmoud

    2018-06-01

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

  19. New Insight into Carbon Nanotube Electronic Structure Selectivity

    Energy Technology Data Exchange (ETDEWEB)

    Sumpter, Bobby G [ORNL; Meunier, Vincent [ORNL; Jiang, Deen [ORNL

    2009-01-01

    The fundamental role of aryl diazonium salts for post synthesis selectivity of carbon nanotubes is investigated using extensive electronic structure calculations. The resulting understanding for diazonium salt based selective separation of conducting and semiconducting carbon nanotubes shows how the primary contributions come from the interplay between the intrinsic electronic structure of the carbon nanotubes and that of the anion of the salt. We demonstrate how the electronic transport properties change upon the formation of charge transfer complexes and upon their conversion into covalently attached functional groups. Our results are found to correlate well with experiments and provide for the first time an atomistic description for diazonium salt based chemical separation of carbon nanotubes

  20. Electronic structure of the copper oxides

    International Nuclear Information System (INIS)

    Pickett, W.E.; Cohen, R.E.; Singh, D.; Krakauer, H.

    1989-01-01

    Since the discovery of the high temperature superconducting copper oxides a great deal has been learned from experiment about their behavior. From the theoretical side, there continues to be developments both within the band picture and from the model Hamiltonian viewpoint emphasizing correlations. In this paper the authors discuss these complementary viewpoints in relation to some of the experimental data. Due to their background in the band structure area, they approach the discussion by evaluating which phenomena can be (or has been) accounted for by the standard band approach, and point out which properties appear to require more intricate treatments of correlation

  1. Electronic and geometric structures of calcium metaborates

    International Nuclear Information System (INIS)

    Baranovskij, V.I.; Lopatin, S.I.; Sizov, V.V.

    2000-01-01

    Calculations of geometric structure, vibration frequencies, ionization potentials and atomization energies of CaBO 2 and CaB 2 O 4 molecules were made. It is shown that linear conformations of the molecules are the most stable ones. In the metaborates studied calcium atom coordination with oxygen is a monodentate one, meanwhile CaB 2 O 4 can be considered as a Ca 2+ compound, whereas CaBO 2 - as a Ca + compound, which explains similarity of the molecule (from the viewpoint of its geometry, spectral and energy characteristics) to alkaline metal metaborates [ru

  2. Dynamical optimization techniques for the calculation of electronic structure in solids

    International Nuclear Information System (INIS)

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

    1989-01-01

    The method of dynamical simulated annealing, recently introduced by Car and Parrinello, provides a new tool for electronic structure computation as well as for molecular dynamics simulation. In this paper, we explore an optimization technique that is complementary to dynamical simulated annealing, the method of steepest descents (SD). As an illustration, SD is applied to calculate the total energy of diamond-Si, a system previously treated by Car and Parrinello. The adaptation of SD to treat metallic systems is discussed and a numerical application is presented. (author) 18 refs., 3 figs

  3. Equilibrium and nonequilibrium solvation and solute electronic structure

    International Nuclear Information System (INIS)

    Kim, H.J.; Hynes, J.T.

    1990-01-01

    When a molecular solute is immersed in a polar and polarizable solvent, the electronic wave function of the solute system is altered compared to its vacuum value; the solute electronic structure is thus solvent-dependent. Further, the wave function will be altered depending upon whether the polarization of the solvent is or is not in equilibrium with the solute charge distribution. More precisely, while the solvent electronic polarization should be in equilibrium with the solute electronic wave function, the much more sluggish solvent orientational polarization need not be. We call this last situation non-equilibrium solvation. We outline a nonlinear Schroedinger equation approach to these issues

  4. A computer code package for Monte Carlo photon-electron transport simulation Comparisons with experimental benchmarks

    International Nuclear Information System (INIS)

    Popescu, Lucretiu M.

    2000-01-01

    A computer code package (PTSIM) for particle transport Monte Carlo simulation was developed using object oriented techniques of design and programming. A flexible system for simulation of coupled photon, electron transport, facilitating development of efficient simulation applications, was obtained. For photons: Compton and photo-electric effects, pair production and Rayleigh interactions are simulated, while for electrons, a class II condensed history scheme was considered, in which catastrophic interactions (Moeller electron-electron interaction, bremsstrahlung, etc.) are treated in detail and all other interactions with reduced individual effect on electron history are grouped together using continuous slowing down approximation and energy straggling theories. Electron angular straggling is simulated using Moliere theory or a mixed model in which scatters at large angles are treated as distinct events. Comparisons with experimentally benchmarks for electron transmission and bremsstrahlung emissions energy and angular spectra, and for dose calculations are presented

  5. Modified multipole structure for electron cyclotron resonance ion sources

    Energy Technology Data Exchange (ETDEWEB)

    Suominen, P.

    2006-07-01

    Highly-charged heavy-ion beams are usually produced with Electron Cyclotron Resonance Ion Sources (ECRIS) where the microwave heated plasma is confined in a strong magnetic field. The magnetic field is divided into an axial part (produced by solenoid magnets) and to a radial part (produced by multipole magnet). Experiments have shown that the radial magnetic field component plays a crucial role in the production of highly-charged ions. However, in several modern ECRIS the radial magnetic field strength is below the optimum value, mainly due to the limits in permanent magnet technology. Unfortunately, methods to increase the radial magnetic field strength while still using permanent magnets are often limited. In this thesis work new techniques to improve the radial magnetic field have been studied by simulations and experiments. Due to the computer simulations performed a remarkable radial magnetic field improvement was reached with a relatively simple and cost-effective idea called the Modified MultiPole Structure (MMPS). The MMPS differs strongly from former studies as here the magnetic field is increased only locally without affecting the plasma size. It was not known how this would affect the properties of the plasma and production of highly-charged heavy ions. Consequently, the idea had to be studied experimentally and a new MMPS plasma chamber prototype was designed and constructed for the JYFL 6.4 GHz ECRIS. The new construction is versatile and made it possible to perform several new types of measurements. These showed that the MMPS works well and is especially applicable to increase very high charge-state ion production. Typically the ion current increases by a factor of 2 - 3 in the case of highly charged ions such as Ar16+. (orig.)

  6. Modified multipole structure for electron cyclotron resonance ion sources

    International Nuclear Information System (INIS)

    Suominen, P.

    2006-01-01

    Highly-charged heavy-ion beams are usually produced with Electron Cyclotron Resonance Ion Sources (ECRIS) where the microwave heated plasma is confined in a strong magnetic field. The magnetic field is divided into an axial part (produced by solenoid magnets) and to a radial part (produced by multipole magnet). Experiments have shown that the radial magnetic field component plays a crucial role in the production of highly-charged ions. However, in several modern ECRIS the radial magnetic field strength is below the optimum value, mainly due to the limits in permanent magnet technology. Unfortunately, methods to increase the radial magnetic field strength while still using permanent magnets are often limited. In this thesis work new techniques to improve the radial magnetic field have been studied by simulations and experiments. Due to the computer simulations performed a remarkable radial magnetic field improvement was reached with a relatively simple and cost-effective idea called the Modified MultiPole Structure (MMPS). The MMPS differs strongly from former studies as here the magnetic field is increased only locally without affecting the plasma size. It was not known how this would affect the properties of the plasma and production of highly-charged heavy ions. Consequently, the idea had to be studied experimentally and a new MMPS plasma chamber prototype was designed and constructed for the JYFL 6.4 GHz ECRIS. The new construction is versatile and made it possible to perform several new types of measurements. These showed that the MMPS works well and is especially applicable to increase very high charge-state ion production. Typically the ion current increases by a factor of 2 - 3 in the case of highly charged ions such as Ar 16+ . (orig.)

  7. Structure and electronic properties of azadirachtin.

    Science.gov (United States)

    de Castro, Elton A S; de Oliveira, Daniel A B; Farias, Sergio A S; Gargano, Ricardo; Martins, João B L

    2014-02-01

    We performed a combined DFT and Monte Carlo (13)C NMR chemical-shift study of azadirachtin A, a triterpenoid that acts as a natural insect antifeedant. A conformational search using a Monte Carlo technique based on the RM1 semiempirical method was carried out in order to establish its preferred structure. The B3LYP/6-311++G(d,p), wB97XD/6-311++G(d,p), M06/6-311++G(d,p), M06-2X/6-311++G(d,p), and CAM-B3LYP/6-311++G(d,p) levels of theory were used to predict NMR chemical shifts. A Monte Carlo population-weighted average spectrum was produced based on the predicted Boltzmann contributions. In general, good agreement between experimental and theoretical data was obtained using both methods, and the (13)C NMR chemical shifts were predicted highly accurately. The geometry was optimized at the semiempirical level and used to calculate the NMR chemical shifts at the DFT level, and these shifts showed only minor deviations from those obtained following structural optimization at the DFT level, and incurred a much lower computational cost. The theoretical ultraviolet spectrum showed a maximum absorption peak that was mainly contributed by the tiglate group.

  8. Structural complexities in the active layers of organic electronics.

    Science.gov (United States)

    Lee, Stephanie S; Loo, Yueh-Lin

    2010-01-01

    The field of organic electronics has progressed rapidly in recent years. However, understanding the direct structure-function relationships between the morphology in electrically active layers and the performance of devices composed of these materials has proven difficult. The morphology of active layers in organic electronics is inherently complex, with heterogeneities existing across multiple length scales, from subnanometer to micron and millimeter range. A major challenge still facing the organic electronics community is understanding how the morphology across all of the length scales in active layers collectively determines the device performance of organic electronics. In this review we highlight experiments that have contributed to the elucidation of structure-function relationships in organic electronics and also point to areas in which knowledge of such relationships is still lacking. Such knowledge will lead to the ability to select active materials on the basis of their inherent properties for the fabrication of devices with prespecified characteristics.

  9. Study and structural and chemical characterization of human dental smalt by electron microscopy

    International Nuclear Information System (INIS)

    Belio R, I.A.; Reyes G, J.

    1998-01-01

    The study of human dental smalt has been subject to investigation for this methods with electron microscopy, electron diffraction, X-ray diffraction and image simulation programs have been used with the purpose to determine its chemical and structural characteristics of the organic and inorganic materials. This work has been held mainly for the characterization of hydroxyapatite (Ca) 10 (PO 4 ) 6 (OH 4 ) 2 , inorganic material which conforms the dental smalt in 97%, so observing its structural unity which is composed by the prisms and these by crystals and atoms. It was subsequently initiated the study of the organic material, with is precursor of itself. (Author)

  10. Accelerating VASP electronic structure calculations using graphic processing units

    KAUST Repository

    Hacene, Mohamed

    2012-08-20

    We present a way to improve the performance of the electronic structure Vienna Ab initio Simulation Package (VASP) program. We show that high-performance computers equipped with graphics processing units (GPUs) as accelerators may reduce drastically the computation time when offloading these sections to the graphic chips. The procedure consists of (i) profiling the performance of the code to isolate the time-consuming parts, (ii) rewriting these so that the algorithms become better-suited for the chosen graphic accelerator, and (iii) optimizing memory traffic between the host computer and the GPU accelerator. We chose to accelerate VASP with NVIDIA GPU using CUDA. We compare the GPU and original versions of VASP by evaluating the Davidson and RMM-DIIS algorithms on chemical systems of up to 1100 atoms. In these tests, the total time is reduced by a factor between 3 and 8 when running on n (CPU core + GPU) compared to n CPU cores only, without any accuracy loss. © 2012 Wiley Periodicals, Inc.

  11. Accelerating VASP electronic structure calculations using graphic processing units

    KAUST Repository

    Hacene, Mohamed; Anciaux-Sedrakian, Ani; Rozanska, Xavier; Klahr, Diego; Guignon, Thomas; Fleurat-Lessard, Paul

    2012-01-01

    We present a way to improve the performance of the electronic structure Vienna Ab initio Simulation Package (VASP) program. We show that high-performance computers equipped with graphics processing units (GPUs) as accelerators may reduce drastically the computation time when offloading these sections to the graphic chips. The procedure consists of (i) profiling the performance of the code to isolate the time-consuming parts, (ii) rewriting these so that the algorithms become better-suited for the chosen graphic accelerator, and (iii) optimizing memory traffic between the host computer and the GPU accelerator. We chose to accelerate VASP with NVIDIA GPU using CUDA. We compare the GPU and original versions of VASP by evaluating the Davidson and RMM-DIIS algorithms on chemical systems of up to 1100 atoms. In these tests, the total time is reduced by a factor between 3 and 8 when running on n (CPU core + GPU) compared to n CPU cores only, without any accuracy loss. © 2012 Wiley Periodicals, Inc.

  12. Ab initio structure determination and quantitative disorder analysis on nanoparticles by electron diffraction tomography.

    Science.gov (United States)

    Krysiak, Yaşar; Barton, Bastian; Marler, Bernd; Neder, Reinhard B; Kolb, Ute

    2018-03-01

    Nanoscaled porous materials such as zeolites have attracted substantial attention in industry due to their catalytic activity, and their performance in sorption and separation processes. In order to understand the properties of such materials, current research focuses increasingly on the determination of structural features beyond the averaged crystal structure. Small particle sizes, various types of disorder and intergrown structures render the description of structures at atomic level by standard crystallographic methods difficult. This paper reports the characterization of a strongly disordered zeolite structure, using a combination of electron exit-wave reconstruction, automated diffraction tomography (ADT), crystal disorder modelling and electron diffraction simulations. Zeolite beta was chosen for a proof-of-principle study of the techniques, because it consists of two different intergrown polymorphs that are built from identical layer types but with different stacking sequences. Imaging of the projected inner Coulomb potential of zeolite beta crystals shows the intergrowth of the polymorphs BEA and BEB. The structures of BEA as well as BEB could be extracted from one single ADT data set using direct methods. A ratio for BEA/BEB = 48:52 was determined by comparison of the reconstructed reciprocal space based on ADT data with simulated electron diffraction data for virtual nanocrystals, built with different ratios of BEA/BEB. In this way, it is demonstrated that this smart interplay of the above-mentioned techniques allows the elaboration of the real structures of functional materials in detail - even if they possess a severely disordered structure.

  13. Atomic and electronic structures of divacancy in graphene nanoribbons

    Energy Technology Data Exchange (ETDEWEB)

    Zhao Jun [College of Physical Science and Technology, Yangtze University, Jingzhou, Hubei 434023 (China); Zeng Hui, E-mail: zenghui@yangtzeu.edu.cn [College of Physical Science and Technology, Yangtze University, Jingzhou, Hubei 434023 (China); Wei Jianwei [School of Mathematics and Physics, Chongqing University of Technology, Chongqing 400054 (China)

    2012-01-15

    First principles calculations have been performed to investigate the electronic structures and transport properties of defective graphene nanoribbons (GNRs) in the presence of pentagon-octagon-pentagon (5-8-5) defects. Electronic band structure results reveal that 5-8-5 defects in the defective zigzag graphene nanoribbon (ZGNR) is unfavorable for electronic transport. However, such defects in the defective armchair graphene nanoribbon (AGNR) give rise to smaller band gap than that in the pristine AGNR, and eventually results in semiconductor to metal-like transition. The distinct roles of 5-8-5 defects in two kinds of edged-GNR are attributed to the different coupling between {pi}{sup Low-Asterisk} and {pi} subbands influenced by the defects. Our findings indicate the possibility of a new route to improve the electronic transport properties of graphene nanoribbons via tailoring the atomic structures by ion irradiation.

  14. Electronic structure of a graphene superlattice with massive Dirac fermions

    International Nuclear Information System (INIS)

    Lima, Jonas R. F.

    2015-01-01

    We study the electronic and transport properties of a graphene-based superlattice theoretically by using an effective Dirac equation. The superlattice consists of a periodic potential applied on a single-layer graphene deposited on a substrate that opens an energy gap of 2Δ in its electronic structure. We find that extra Dirac points appear in the electronic band structure under certain conditions, so it is possible to close the gap between the conduction and valence minibands. We show that the energy gap E g can be tuned in the range 0 ≤ E g  ≤ 2Δ by changing the periodic potential. We analyze the low energy electronic structure around the contact points and find that the effective Fermi velocity in very anisotropic and depends on the energy gap. We show that the extra Dirac points obtained here behave differently compared to previously studied systems

  15. Electron-cloud simulation results for the SPS and recent results for the LHC

    International Nuclear Information System (INIS)

    Furman, M.A.; Pivi, M.T.F.

    2002-01-01

    We present an update of computer simulation results for some features of the electron cloud at the Large Hadron Collider (LHC) and recent simulation results for the Super Proton Synchrotron (SPS). We focus on the sensitivity of the power deposition on the LHC beam screen to the emitted electron spectrum, which we study by means of a refined secondary electron (SE) emission model recently included in our simulation code

  16. The Qualification of a large electron irradiation facility for telecommunication satellite differential charging simulation

    Science.gov (United States)

    Serene, B. E. H.; Reddy, J.

    1979-01-01

    The definition and procurement program is presented for the set up of a test simulating an electron environment on a model of a communication satellite to study the degradation of the thermal insulation materials during electron bombardment.

  17. Effects of Structural Correlations on Electronic Properties

    International Nuclear Information System (INIS)

    Pastawski, H.M.; Weisz, J.F.

    1984-01-01

    A one dimensional alloy model is treated in the nearest neighbour tight binding approximation in which the correlation of the atoms can be adjusted. The correlation can be changed from a situation in which there is a tendency for atoms to alternate to a situation in which the atoms are randomly located, consistent with a fixed concentration c for A c B 1-c . The results show that when there is short range order, at certain energies there is a tendency for localized states and formation of structure induced minimum in the density of states. The results for the ordered case are similar to those of Charge Density Wave (CDW). A smooth transition is carried out between this case and the randomly disordered case which behaves like the Anderson model for uncorrelated disorder. (M.W.O.) [pt

  18. The surface electronic structure of Y(0001)

    International Nuclear Information System (INIS)

    Searle, C.

    1998-12-01

    Yttrium has been grown epitaxially on W(110). The growth was monitored by using photoemission spectroscopy with a synchrotron radiation source. The film thickness has been gauged by the attenuation of the W 4f 7/2 bulk component. The films have been grown reproducibly and show a prominent surface state which is indicative of good order and low contamination. Angle-Resolved Ultra-Violet Photoemission Spectroscopy has been used to examine the valence band of these ultra-thin films. The films show a very different structure to the valence band of a bulk crystal of yttrium. The differences have been investigated by a series of model calculations using the LMASA-46 tight-binding LMTO program. The calculations suggest that the ultra-thin film surface state may be hybridised with a tungsten orbital having (x 2 - y 2 ) character. (author)

  19. Structural stability, electronic structure and mechanical properties of actinide carbides AnC (An = U, Np)

    International Nuclear Information System (INIS)

    Manikandan, M.; Santhosh, M.; Rajeswarapalanichamy, R.

    2016-01-01

    Ab initio calculations are performed to investigate the structural stability, electronic structure and mechanical properties of actinide carbides AnC (An=U, Np) for three different crystal structures, namely NaCl, CsCl and ZnS. Among the considered structures, NaCl structure is found to be the most stable structure for these carbides at normal pressure. A pressure induced structural phase transition from NaCl to ZnS is observed. The electronic structure reveals that these carbides are metals. The calculated elastic constants indicate that these carbides are mechanically stable at normal pressure.

  20. Determining DfT Hardware by VHDL-AMS Fault Simulation for Biological Micro-Electronic Fluidic Arrays

    NARCIS (Netherlands)

    Kerkhoff, Hans G.; Zhang, X.; Liu, H.; Richardson, A.; Nouet, P.; Azais, F.

    2005-01-01

    The interest of microelectronic fluidic arrays for biomedical applications, like DNA determination, is rapidly increasing. In order to evaluate these systems in terms of required Design-for-Test structures, fault simulations in both fluidic and electronic domains are necessary. VHDL-AMS can be used

  1. Electronic properties in a quantum well structure of Weyl semimetal

    International Nuclear Information System (INIS)

    You, Wen-Long; Zhou, Jiao-Jiao; Wang, Xue-Feng; Oleś, Andrzej M.

    2016-01-01

    We investigate the confined states and transport of three-dimensional Weyl electrons around a one-dimensional external rectangular electrostatic potential. The confined states with finite transverse wave vector exist at energies higher than the half well depth or lower than the half barrier height. The rectangular potential appears completely transparent to the normal incident electrons but not otherwise. The tunneling transmission coefficient is sensitive to their incident angle and shows resonant peaks when their energy coincides with the confined spectra. In addition, for the electrons in the conduction (valence) band through a potential barrier (well), the transmission spectrum has a gap of width increasing with the incident angle. Interestingly, the electron linear zero-temperature conductance over the potential can approach zero when the Fermi energy is aligned to the top and bottom energies of the potential, when only electron beams normal to the potential interfaces can pass through. The considered structure can be used to collimate the Weyl electron beams.

  2. Effect of electron emission on an ion sheath structure

    International Nuclear Information System (INIS)

    Mishra, M K; Phukan, A; Chakraborty, M

    2014-01-01

    This article reports on the variations of ion sheath structures due to the emission of both hot and cold electrons in the target plasma region of a double plasma device. The ion sheath is produced in front of a negatively biased plate. The plasma is produced by hot filament discharge in the source region, and no discharge is created in the target region of the device. The plate is placed in the target (diffused plasma) region where cold electron emitting filaments are present. These cold electrons are free from maintenance of discharge, which is sustained in the source region. The hot ionizing electrons are present in the source region. Three important parameters are changed by both hot and cold electrons i.e. plasma density, plasma potential and electron temperature. The decrease in plasma potential and the increase in plasma density lead to the contraction of the sheath. (paper)

  3. The electronic and optical properties of warm dense nitrous oxide using quantum molecular dynamics simulations

    International Nuclear Information System (INIS)

    Zhang Yujuan; Wang Cong; Zhang Ping

    2012-01-01

    First-principles molecular-dynamics simulations based on density-functional theory have been used to study the electronic and optical properties of fluid nitrous oxide under extreme conditions. Systematic descriptions of pair-correlation function, atomic structure, and the charge density distribution are used to investigate the dissociation of fluid nitrous oxide. The electrical and optical properties are derived from the Kubo-Greenwood formula. It is found that the nonmetal-metal transition for fluid nitrous oxide can be directly associated to the dissociation and has significant influence on the optical properties of the fluid.

  4. Structure Identification in High-Resolution Transmission Electron Microscopic Images

    DEFF Research Database (Denmark)

    Vestergaard, Jacob Schack; Kling, Jens; Dahl, Anders Bjorholm

    2014-01-01

    A connection between microscopic structure and macroscopic properties is expected for almost all material systems. High-resolution transmission electron microscopy is a technique offering insight into the atomic structure, but the analysis of large image series can be time consuming. The present ...

  5. Electronic and chemical properties of graphene-based structures:

    DEFF Research Database (Denmark)

    Vanin, Marco

    In the present thesis several aspects of graphene-based structures have been investigated using density functional theory calculations to solve the electronic structure problem. A review of the implementation of a localized basis-set within the projector augmented wave method - the way of describ...... are attractive candidates although issues regarding the poisoning of the active site remain to be addressed....

  6. Electronic structure of palladium and its relation to uv spectroscopy

    DEFF Research Database (Denmark)

    Christensen, N.E.

    1976-01-01

    The electronic-energy-band structure of palladium has been calculated by means of the relativistic augmented-plane-wave method covering energies up to 30 eV above the Fermi level. The optical interband transitions producing structure in the dielectric function up to photon energies of 25 eV have ...

  7. The electron irradiation effects in different structures of diodes

    International Nuclear Information System (INIS)

    Li Quanfen; Wang Jiaxu

    1993-01-01

    This paper describes the different electron irradiation effects in different structures of diodes and the different results produced by different irradiation ways. From this work, we can know how to choose proper manufacture arts and comprehensive factors according to the structures of diodes and the irradiation conditions

  8. Computer simulation of the formation of tweed and modulated structures in decomposition reactions

    International Nuclear Information System (INIS)

    Chen, S.; Morris, J.W. Jr.; Khachaturyan, A.G.

    1979-03-01

    A model of coarsening in a heterogeneous cubic alloy with cubic or tetragonal precipitates is proposed. According to the model the coarsening is controlled by the relaxation of the elastic strain energy. The computer simulation of coarsening demonstrates good agreement with electron microscopic observation of the structure and diffraction pattern

  9. Computer simulation of the formation of ''tweed'' and modulated structures in decomposition reactions

    International Nuclear Information System (INIS)

    Chen, S.; Morris, J.W. Jr.; Khachaturyan, A.G.

    1979-01-01

    A model of coarsening in a heterogeneous cubic alloy with cubic or tetragonal precipitates is proposed. According to the model the coarsening is controlled by the relaxation of the elastic strain energy. The computer simulation of coarsening demonstrates good agreement with electron microscopic observation of the structure and diffraction pattern

  10. Chemical modulation of electronic structure at the excited state

    Science.gov (United States)

    Li, F.; Song, C.; Gu, Y. D.; Saleem, M. S.; Pan, F.

    2017-12-01

    Spin-polarized electronic structures are the cornerstone of spintronics, and have thus attracted a significant amount of interest; in particular, researchers are looking into how to modulate the electronic structure to enable multifunctional spintronics applications, especially in half-metallic systems. However, the control of the spin polarization has only been predicted in limited two-dimensional systems with spin-polarized Dirac structures and is difficult to achieve experimentally. Here, we report the modulation of the electronic structure in the light-induced excited state in a typical half-metal, L a1 /2S r1 /2Mn O3 -δ . According to the spin-transport measurements, there appears a light-induced increase in magnetoresistance due to the enhanced spin scattering, which is closely associated with the excited spin polarization. Strikingly, the light-induced variation can be enhanced via alcohol processing and reduced by oxygen annealing. X-ray photoelectron spectroscopy measurements show that in the chemical process, a redox reaction occurs with a change in the valence of Mn. Furthermore, first-principles calculations reveal that the change in the valence of Mn alters the electronic structure and consequently modulates the spin polarization in the excited state. Our findings thus report a chemically tunable electronic structure, demonstrating interesting physics and the potential for multifunctional applications and ultrafast spintronics.

  11. Orbital approach to the electronic structure of solids

    CERN Document Server

    Canadell, Enric; Iung, Christophe

    2012-01-01

    This book provides an intuitive yet sound understanding of how structure and properties of solids may be related. The natural link is provided by the band theory approach to the electronic structure of solids. The chemically insightful concept of orbital interaction and the essential machinery of band theory are used throughout the book to build links between the crystal and electronic structure of periodic systems. In such a way, it is shown how important tools for understandingproperties of solids like the density of states, the Fermi surface etc. can be qualitatively sketched and used to ei

  12. Design Considerations for Optimized Lateral Spring Structures for Wearable Electronics

    KAUST Repository

    Hussain, Aftab M.

    2016-03-07

    The market for wearable electronics has been gaining momentum in the recent years. For completely electronic wearable textiles with integrated sensors, actuators, computing units and communication circuitry, it is important that there is significant stretchability. This stretchability can be obtained by introducing periodic stretchable structures between the electronic circuits. In this work, we derive the equations and constraints governing the stretchability in horseshoe lateral spring structures. We have derived the optimum design and the parameters therein, to help develop the best spring structures for a given stretchability. We have also developed a figure of merit, called area efficiency of stretchability, to compare all twodimensional stretchable systems. Finally, we experimentally verify the validity of our equations by fabricating a metal/polymer bilayer thin film based stretchable horseshoe lateral spring structures. We obtain a stretchability of 1.875 which is comparable to the theoretical maxima of 2.01 for the given parameters.

  13. Design Considerations for Optimized Lateral Spring Structures for Wearable Electronics

    KAUST Repository

    Hussain, Aftab M.; Hussain, Muhammad Mustafa

    2016-01-01

    The market for wearable electronics has been gaining momentum in the recent years. For completely electronic wearable textiles with integrated sensors, actuators, computing units and communication circuitry, it is important that there is significant stretchability. This stretchability can be obtained by introducing periodic stretchable structures between the electronic circuits. In this work, we derive the equations and constraints governing the stretchability in horseshoe lateral spring structures. We have derived the optimum design and the parameters therein, to help develop the best spring structures for a given stretchability. We have also developed a figure of merit, called area efficiency of stretchability, to compare all twodimensional stretchable systems. Finally, we experimentally verify the validity of our equations by fabricating a metal/polymer bilayer thin film based stretchable horseshoe lateral spring structures. We obtain a stretchability of 1.875 which is comparable to the theoretical maxima of 2.01 for the given parameters.

  14. Studies on electronic structure of GaN(0001) surface

    CERN Document Server

    Xie Chang Kun; Xu Fa Qiang; Deng Rui; Liu Feng; Yibulaxin, K

    2002-01-01

    An electronic structure investigation on GaN(0001) is reported. The authors employ a full-potential linearized augmented plane-wave (FPLAPW) approach to calculate the partial density of state, which is in agreement with previous experimental results. The effects of the Ga3d semi-core levels on the electronic structure of GaN are discussed. The valence-electronic structure of the wurtzite GaN(0001) surface is investigated using synchrotron radiation excited angle-resolved photoemission spectroscopy. The bulk bands dispersion along GAMMA A direction in the Brillouin zones is measured using normal-emission spectra by changing photon-energy. The band structure derived from authors' experimental data is compared well with the results of authors' FPLAPW calculation. Furthermore, off-normal emission spectra are also measured along the GAMMA K and GAMMA M directions. Two surface states are identified, and their dispersions are characterized

  15. Electronic structure of the high-temperature oxide superconductors

    International Nuclear Information System (INIS)

    Pickett, W.E.

    1989-01-01

    Since the discovery of superconductivity above 30 K by Bednorz and Mueller in the La copper oxide system, the critical temperature has been raised to 90 K in YBa 2 Cu 3 O 7 and to 110 and 125 K in Bi-based and Tl-based copper oxides, respectively. In the two years since this Nobel-prize-winning discovery, a large number of electronic structure calculations have been carried out as a first step in understanding the electronic properties of these materials. In this paper these calculations (mostly of the density-functional type) are gathered and reviewed, and their results are compared with the relevant experimental data. The picture that emerges is one in which the important electronic states are dominated by the copper d and oxygen p orbitals, with strong hybridization between them. Photon, electron, and positron spectroscopies provide important information about the electronic states, and comparison with electronic structure calculations indicates that, while many features can be interpreted in terms of existing calculations, self-energy corrections (''correlations'') are important for a more detailed understanding. The antiferromagnetism that occurs in some regions of the phase diagram poses a particularly challenging problem for any detailed theory. The study of structural stability, lattice dynamics, and electron-phonon coupling in the copper oxides is also discussed. Finally, a brief review is given of the attempts so far to identify interaction constants appropriate for a model Hamiltonian treatment of many-body interactions in these materials

  16. Standardized structure of electronic records for information exchange

    International Nuclear Information System (INIS)

    Galabova, Sevdalina; Trencheva, Tereza; Trenchev, Ivan

    2009-01-01

    In the paper is presented the structure of the electronic record whose form is standardized in ISO 2709:2008. This International Standard describes a generalized structure, a framework designed specially for communications between data processing systems and not for use as a processing format within systems.Basic terms are defined as follows: character, data field, directory, directory map, field, field separator etc. It’s presented the general structure of a record. The application analysis of this structure shows the effective information exchange in the widest range.The purpose of this research is to find out advantages and structure of the information exchange format standardized in ISO 2709:2008. Key words: Standardized structure, electronic records, exchange formats, data field, directory, directory map, indicators, identifiers

  17. The stabilities and electron structures of Al-Mg clusters with 18 and 20 valence electrons

    Science.gov (United States)

    Yang, Huihui; Chen, Hongshan

    2017-07-01

    The spherical jellium model predicts that metal clusters having 18 and 20 valence electrons correspond to the magic numbers and will show specific stabilities. We explore in detail the geometric structures, stabilities and electronic structures of Al-Mg clusters containing 18 and 20 valence electrons by using genetic algorithm combined with density functional theories. The stabilities of the clusters are governed by the electronic configurations and Mg/Al ratios. The clusters with lower Mg/Al ratios are more stable. The molecular orbitals accord with the shell structures predicted by the jellium model but the 2S level interweaves with the 1D levels and the 2S and 1D orbitals form a subgroup. The clusters having 20 valence electrons form closed 1S21P61D102S2 shells and show enhanced stability. The Al-Mg clusters with a valence electron count of 18 do not form closed shells because one 1D orbital is unoccupied. The ionization potential and electron affinity are closely related to the electronic configurations; their values are determined by the subgroups the HOMO or LUMO belong to. Supplementary material in the form of one pdf file available from the Journal web page at http://https://doi.org/10.1140/epjd/e2017-80042-9

  18. Quantum mechanical simulations of polymers for molecular electronics and photonics

    International Nuclear Information System (INIS)

    Dupuis, M.; Villar, H.O.; Clementi, E.

    1987-01-01

    Ab initio quantum mechanical studies can play an important role in obtaining a detailed understanding of the electronic structure of existing materials, and in predicting the properties of new ones. In this article the authors give a general outline of their research activity in two areas dealing with new materials, specifically, conducting polymers and polymers with non-linear optical properties. The authors present the strategy followed for the study of these molecular systems, and an overview of their findings concerning the structure of the prototypical conducting polymer, i.e. pure and doped polyacetylene (PA). They focused attention on vibrational spectra and infrared and Raman intensities. The results of self-consistent-field (SCF) calculations on charged soliton-like molecules are consistent with experimental observation. In particular, they show that the theoretically established accidental mutual exclusion of infrared and Raman bands invalidates the requirement formulated on the basis of the interpretation of experimental data, that defects in PA must have local C/sub 2h/ symmetry. These conclusions are derived from extensive calculations for which supercomputer performance was imperative and carried out on the parallel supercomputer assembled at IBM-Kingston as a loosely coupled array of processors (LCAP). The authors briefly describe this computer system which has proven to be ideally suited to the methods of ab initio quantum chemistry

  19. Grain structure evolution in Inconel 718 during selective electron beam melting

    Energy Technology Data Exchange (ETDEWEB)

    Helmer, H.; Bauereiß, A., E-mail: Andreas.Bauereiss@fau.de; Singer, R.F.; Körner, C.

    2016-06-21

    Selective electron beam melting (SEBM) is an additive manufacturing method where complex parts are built from metal powders in layers of typically 50 µm. An electron beam is used for heating (about 900 °C building temperature) and selective melting of the material. The grain structure evolution is a result of the complex thermal and hydrodynamic conditions in the melt pool. We show how different scanning strategies can be used to produce either a columnar grain structure with a high texture in building direction or an equiaxed fine grained structure. Numerical simulations of the selective melting process are applied to study the fundamental mechanisms responsible for differing grain structures. It is shown, that the direction of the thermal gradient during solidification can be altered by scanning strategies to acquire either epitaxial growth or stray grains. We show that it is possible to locally alter the grain structure of a part, thus allowing tailoring of the mechanical properties.

  20. Modeling a Miniaturized Scanning Electron Microscope Focusing Column - Lessons Learned in Electron Optics Simulation

    Science.gov (United States)

    Loyd, Jody; Gregory, Don; Gaskin, Jessica

    2016-01-01

    /Fourier series hybrid approach. The presentation will give background remarks about the MSFC mini Lunar SEM concept and electron optics modeling, followed by a description of the alternate field modeling techniques that were tried, along with their incorporation into a ray-trace simulation. Next, the validation of this simulation against commercially available software will be discussed using an example lens as a test case. Then, the efficacy of aberration assessment using direct ray-tracing will be demonstrated, using this same validation case. The discussion will include practical error checks of the field solution. Finally, the ray-trace assessment of the MSFC mini Lunar SEM concept will be shown and discussed. The authors believe this presentation will be of general interest to practitioners of modeling and simulation, as well as those with a general optics background. Because electron optics and photon optics share many basic concepts (e.g., lenses, images, aberrations, etc.), the appeal of this presentation need not be restricted to just those interested in charged particle optics.

  1. Visualizing Structure and Dynamics of Disaccharide Simulations

    Energy Technology Data Exchange (ETDEWEB)

    Matthews, J. F.; Beckham, G. T.; Himmel, M. E.; Crowley, M. F.

    2012-01-01

    We examine the effect of several solvent models on the conformational properties and dynamics of disaccharides such as cellobiose and lactose. Significant variation in timescale for large scale conformational transformations are observed. Molecular dynamics simulation provides enough detail to enable insight through visualization of multidimensional data sets. We present a new way to visualize conformational space for disaccharides with Ramachandran plots.

  2. Kinematic structures in galactic disc simulations

    NARCIS (Netherlands)

    Roca-F� brega, S.; Romero-Gómez, M.; Figueras, F.; Antoja Castelltort, Teresa; Valenzuela, O.; Henney, W.J.; Torres-Peimbert, S.

    2011-01-01

    N-body and test particle simulations have been used to characterize the stellar streams in the galactic discs of Milky Way type galaxies. Tools such as the second and third order moments of the velocity ellipsoid and clustering methods -EM-WEKA and FoF- allow characterizing these kinematic

  3. FEAST fundamental framework for electronic structure calculations: Reformulation and solution of the muffin-tin problem

    Science.gov (United States)

    Levin, Alan R.; Zhang, Deyin; Polizzi, Eric

    2012-11-01

    In a recent article Polizzi (2009) [15], the FEAST algorithm has been presented as a general purpose eigenvalue solver which is ideally suited for addressing the numerical challenges in electronic structure calculations. Here, FEAST is presented beyond the “black-box” solver as a fundamental modeling framework which can naturally address the original numerical complexity of the electronic structure problem as formulated by Slater in 1937 [3]. The non-linear eigenvalue problem arising from the muffin-tin decomposition of the real-space domain is first derived and then reformulated to be solved exactly within the FEAST framework. This new framework is presented as a fundamental and practical solution for performing both accurate and scalable electronic structure calculations, bypassing the various issues of using traditional approaches such as linearization and pseudopotential techniques. A finite element implementation of this FEAST framework along with simulation results for various molecular systems is also presented and discussed.

  4. Application of Macro Response Monte Carlo method for electron spectrum simulation

    International Nuclear Information System (INIS)

    Perles, L.A.; Almeida, A. de

    2007-01-01

    During the past years several variance reduction techniques for Monte Carlo electron transport have been developed in order to reduce the electron computation time transport for absorbed dose distribution. We have implemented the Macro Response Monte Carlo (MRMC) method to evaluate the electron spectrum which can be used as a phase space input for others simulation programs. Such technique uses probability distributions for electron histories previously simulated in spheres (called kugels). These probabilities are used to sample the primary electron final state, as well as the creation secondary electrons and photons. We have compared the MRMC electron spectra simulated in homogeneous phantom against the Geant4 spectra. The results showed an agreement better than 6% in the spectra peak energies and that MRMC code is up to 12 time faster than Geant4 simulations

  5. Extremely large magnetoresistance and electronic structure of TmSb

    Science.gov (United States)

    Wang, Yi-Yan; Zhang, Hongyun; Lu, Xiao-Qin; Sun, Lin-Lin; Xu, Sheng; Lu, Zhong-Yi; Liu, Kai; Zhou, Shuyun; Xia, Tian-Long

    2018-02-01

    We report the magnetotransport properties and the electronic structure of TmSb. TmSb exhibits extremely large transverse magnetoresistance and Shubnikov-de Haas (SdH) oscillation at low temperature and high magnetic field. Interestingly, the split of Fermi surfaces induced by the nonsymmetric spin-orbit interaction has been observed from SdH oscillation. The analysis of the angle-dependent SdH oscillation illustrates the contribution of each Fermi surface to the conductivity. The electronic structure revealed by angle-resolved photoemission spectroscopy (ARPES) and first-principles calculations demonstrates a gap at the X point and the absence of band inversion. Combined with the trivial Berry phase extracted from SdH oscillation and the nearly equal concentrations of electron and hole from Hall measurements, it is suggested that TmSb is a topologically trivial semimetal and the observed XMR originates from the electron-hole compensation and high mobility.

  6. Simulation of Adaptive Kinetic Architectural Structures

    DEFF Research Database (Denmark)

    Kirkegaard, Poul Henning

    2010-01-01

    to obtain the control forces that must be known in order to control the shape of a real variable geometry truss structure. An experimental test of the of the shape control approach has been implemented using VGT truss structure and a low-cost data acquisition system based on the open-source Arduino...

  7. Extraction of High Charge Electron Bunch from the ELSA RF Injector Comparison Between Simulation and Experiment

    CERN Document Server

    Lemaire, J; Binet, A; Lagniel, J M; Le Flanchec, V; Pichoff, N

    2004-01-01

    A new scheme based on a photoinjector and a RF linear accelerator operating at 352 MHz has been recently proposed as a versatile radiographic facility. Beam pulses of 60 ns duration contain 20 succesive electron bunches which will be extracted at 2.5 MeV from a photoinjector then accelerated through the next structure to the final energy of 51 MeV. Bunches carrying 100 nC are required for this purpose. As a first demonstrating step, 50 nC electron bunches have been produced and accelerated to 2.5 MeV with the 144 MHz ELSA photoinjector at Bruyères le Chatel. For this experiment, we compare the results and the numerical simulations made with PARMELA, MAGIC and MAFIA codes.

  8. Electronic Structure of Large-Scale Graphene Nanoflakes

    OpenAIRE

    Hu, Wei; Lin, Lin; Yang, Chao; Yang, Jinlong

    2014-01-01

    With the help of the recently developed SIESTA-PEXSI method [J. Phys.: Condens. Matter \\textbf{26}, 305503 (2014)], we perform Kohn-Sham density functional theory (DFT) calculations to study the stability and electronic structure of hexagonal graphene nanoflakes (GNFs) with up to 11,700 atoms. We find the electronic properties of GNFs, including their cohesive energy, HOMO-LUMO energy gap, edge states and aromaticity, depend sensitively on the type of edges (ACGNFs and ZZGNFs), size and the n...

  9. Human enamel structure studied by high resolution electron microscopy

    International Nuclear Information System (INIS)

    Wen, S.L.

    1989-01-01

    Human enamel structural features are characterized by high resolution electron microscopy. The human enamel consists of polycrystals with a structure similar to Ca10(PO4)6(OH)2. This article describes the structural features of human enamel crystal at atomic and nanometer level. Besides the structural description, a great number of high resolution images are included. Research into the carious process in human enamel is very important for human beings. This article firstly describes the initiation of caries in enamel crystal at atomic and unit-cell level and secondly describes the further steps of caries with structural and chemical demineralization. The demineralization in fact, is the origin of caries in human enamel. The remineralization of carious areas in human enamel has drawn more and more attention as its potential application is realized. This process has been revealed by high resolution electron microscopy in detail in this article. On the other hand, the radiation effects on the structure of human enamel are also characterized by high resolution electron microscopy. In order to reveal this phenomenon clearly, a great number of electron micrographs have been shown, and a physical mechanism is proposed. 26 references

  10. Study of electronic and structural properties of CaS

    International Nuclear Information System (INIS)

    Mirfenderski, M.; Akbarzdeh, H.; Mokhtari, A.

    2003-01-01

    The electronic and structural properties of CaS are calculated using full potential linearized augmented plane wave method within the local density approximation and generalized gradient approximation for the exchange -correlation energy. For both structures, NaCl structure (B1) and CsCl structure (B2), the obtained values for lattice parameters, bulk modulus and its pressure derivative and transition pressure are in reasonable agreement with the experimental values. For electronic properties, the obtained value for band gap is smaller than the experimental value as well as other calculated results based on density functional theory. Engel and Vosko calculated an exchange potential for some atoms within the so-called optimize-potential model and then used the virial relation and constructed a new exchange-correlation functional. We used that functional and obtained reasonable results for band gap. Finally we investigated the possibility for a third phase ( Zinc Blend structure) for this crystal

  11. Ceramic materials on perovskite-type structure for electronic applications

    International Nuclear Information System (INIS)

    Surowiak, Z.

    2003-01-01

    Ceramic materials exhibiting the perovskite-type structure constitute among others, resource base for many fields of widely understood electronics (i.e., piezoelectronics, accustoelectronics, optoelectronics, computer science, tele- and radioelectronics etc.). Most often they are used for fabrication of different type sensors (detectors), transducers, ferroelectric memories, limiters of the electronic current intensity, etc., and hence they are numbered among so-called intelligent materials. Prototype structure of this group of materials is the structure of the mineral called perovskite (CaTiO 3 ). By means of right choice of the chemical composition of ABO 3 and deforming the regular perovskite structure (m3m) more than 5000 different chemical compounds and solid solutions exhibiting the perovskite-type structure have been fabricated. The concept of perovskite functional ceramics among often things ferroelectric ceramics, pyroelectric ceramics, piezoelectric ceramics, electrostrictive ceramics, posistor ceramics, superconductive ceramics and ferromagnetic ceramics. New possibilities of application of the perovskite-type ceramics are opened by nanotechnology. (author)

  12. Electron confinement in thin metal films. Structure, morphology and interactions

    Energy Technology Data Exchange (ETDEWEB)

    Dil, J.H.

    2006-05-15

    This thesis investigates the interplay between reduced dimensionality, electronic structure, and interface effects in ultrathin metal layers (Pb, In, Al) on a variety of substrates (Si, Cu, graphite). These layers can be grown with such a perfection that electron confinement in the direction normal to the film leads to the occurrence of quantum well states in their valence bands. These quantum well states are studied in detail, and their behaviour with film thickness, on different substrates, and other parameters of growth are used here to characterise a variety of physical properties of such nanoscale systems. The sections of the thesis deal with a determination of quantum well state energies for a large data set on different systems, the interplay between film morphology and electronic structure, and the influence of substrate electronic structure on their band shape; finally, new ground is broken by demonstrating electron localization and correlation effects, and the possibility to measure the influence of electron-phonon coupling in bulk bands. (orig.)

  13. Momentum space analysis of the electronic structure of biphenyl

    International Nuclear Information System (INIS)

    Morini, F; Shojaei, S H Reza; Deleuze, M S

    2014-01-01

    The results of a yet to come experimental study of the electronic structure of biphenyl employing electron momentum spectroscopy (EMS) have been theoretically predicted, taking into account complications such as structural mobility in the electronic ground state, electronic correlation and relaxation, and a dispersion of the inner-valence ionization intensity to electronically excited (shake-up) configurations in the cation. The main purpose of this work is to explore the current limits of EMS in unraveling details of the molecular structure, namely the torsional characteristics of large and floppy aromatic molecules. At the benchmark ADC(3)/cc-pVDZ level of theory, the influence of the twist angle between the two phenyl rings is found to be extremely limited, except for individual orbital momentum profiles corresponding to ionization lines at electron binding energies ranging from 15 to 18 eV. When taking band overlap effects into account, this influence is deceptively far too limited to allow for any experimental determination of the torsional characteristics of biphenyl by means of EMS. (paper)

  14. Quasiparticle GW calculations within the GPAW electronic structure code

    DEFF Research Database (Denmark)

    Hüser, Falco

    The GPAW electronic structure code, developed at the physics department at the Technical University of Denmark, is used today by researchers all over the world to model the structural, electronic, optical and chemical properties of materials. They address fundamental questions in material science...... and use their knowledge to design new materials for a vast range of applications. Todays hottest topics are, amongst many others, better materials for energy conversion (e.g. solar cells), energy storage (batteries) and catalysts for the removal of environmentally dangerous exhausts. The mentioned...... properties are to a large extent governed by the physics on the atomic scale, that means pure quantum mechanics. For many decades, Density Functional Theory has been the computational method of choice, since it provides a fairly easy and yet accurate way of determining electronic structures and related...

  15. A multipole acceptability criterion for electronic structure theory

    International Nuclear Information System (INIS)

    Schwegler, E.; Challacombe, M.; Head-Gordon, M.

    1998-01-01

    Accurate and computationally inexpensive estimates of multipole expansion errors are crucial to the success of several fast electronic structure methods. In this paper, a new nonempirical multipole acceptability criterion is described that is directly applicable to expansions of high order moments. Several model calculations typical of electronic structure theory are presented to demonstrate its performance. For cases involving small translation distances, accuracies are increased by up to five orders of magnitude over an empirical criterion. The new multipole acceptance criterion is on average within an order of magnitude of the exact expansion error. Use of the multipole acceptance criterion in hierarchical multipole based methods as well as in traditional electronic structure methods is discussed. copyright 1998 American Institute of Physics

  16. Structural and electronic properties of L-amino acids

    Science.gov (United States)

    Tulip, P. R.; Clark, S. J.

    2005-05-01

    The structural and electronic properties of four L-amino acids alanine, leucine, isoleucine, and valine have been investigated using density functional theory (DFT) and the generalized gradient approximation. Within the crystals, it is found that the constituent molecules adopt zwitterionic configurations, in agreement with experimental work. Lattice constants are found to be in good agreement with experimentally determined values, although certain discrepancies do exist due to the description of van der Waals interactions. We find that these materials possess wide DFT band gaps in the region of 5 eV, with electrons highly localized to the constituent molecules. It is found that the main mechanisms behind crystal formation are dipolar interactions and hydrogen bonding of a primarily electrostatic character, in agreement with current biochemical understanding of these systems. The electronic structure suggests that the amine and carboxy functional groups are dominant in determining band structure.

  17. Electron transfer reactions in structural units of copper proteins

    International Nuclear Information System (INIS)

    Faraggi, M.

    1975-01-01

    In previous pulse radiolysis studies it was suggested that the reduction of the Cu(II) ions in copper proteins by the hydrated electron is a multi-step electron migration process. The technique has been extended to investigate the reduction of some structural units of these proteins. These studies include: the reaction of the hydrated electron with peptides, the reaction of the disulphide bridge with formate radical ion and radicals produced by the reduction of peptides, and the reaction of Cu(II)-peptide complex with esub(aq)sup(-) and CO 2 - . Using these results the reduction mechanism of copper and other proteins will be discussed. (author)

  18. Electronic structure of deep impurity centers in silicon

    International Nuclear Information System (INIS)

    Oosten, A.B. van.

    1989-01-01

    This thesis reports an experimental study of deep level impurity centers in silicon, with much attention for theoretical interpretation of the data. A detailed picture of the electronic structure of several centers was obtained by magnetic resonance techniques, such as electron paramagnetic resonance (EPR), electron-nuclear double resonance (ENDOR) and field scanned ENDOR (FSE). The thesis consists of two parts. The first part deals with chalcogen (sulfur, selenium and tellurium) related impurities, which are mostly double donors. The second part is about late transition metal (nickel, palladium and platinum) impurities, which are single (Pd,Pt) or double (Ni) acceptor centers. (author). 155 refs.; 51 figs.; 23 tabs

  19. Monte Carlo simulation of secondary electron images for gold nanorods on the silicon substrate

    Science.gov (United States)

    Zhang, P.

    2018-06-01

    Recently, gold nanorods (Au NRs) have attracted much attention because at a particular photoelectricity the gold nanorods present a characteristic which is different from other types of Au nanomaterials with various shapes. Accurate measurement of aspect ratios does provide very high value of optical property for Au NRs. Monte Carlo (MC) simulation is thought of as the most accurate tool to perform size measurement through extracting structure parameters from the simulated scanning electron microscopy (SEM) image which best matches the experimental one. In this article, a series of MC-simulated secondary electron (SE) images have been taken for Au NRs on a silicon substrate. However, it has already been observed that the two ends of Au NRs in the experimental SEM image is brighter than that of the middle part. It seriously affects the accuracy of size measurement for Au NRs. The purpose of this work is to understand the mechanism underlying this phenomenon through a series of systematical analysis. It was found that the cetyltrimethylammonium bromide (CTAB) which covers the Au NRs indeed can alter the contrast of Au NRs compared to that without CTAB covering. However, SEs emitting from CTAB are not the reason for the abnormal brightness at the two ends of NRs. This work reveals that the charging effect might be the leading cause for this phenomenon.

  20. Simulating the structure of gypsum composites using pulverized basalt waste

    Directory of Open Access Journals (Sweden)

    Buryanov Аleksandr

    2017-01-01

    Full Text Available This paper examines the possibility of simulating the structure of gypsum composite modified with basalt dust waste to make materials and products based on it. Structural simulating of the topological space in gypsum modified composite by optimizing its grain-size composition highly improves its physical and mechanical properties. Strength and density tests have confirmed the results of the simulation. The properties of modified gypsum materials are improved by obtaining of denser particle packing in the presence of hemihydrate of finely dispersed basalt and plasticizer particles in the system, and by engaging basalt waste in the structuring process of modified gypsum stone.

  1. A Monte Carlo method using octree structure in photon and electron transport

    International Nuclear Information System (INIS)

    Ogawa, K.; Maeda, S.

    1995-01-01

    Most of the early Monte Carlo calculations in medical physics were used to calculate absorbed dose distributions, and detector responses and efficiencies. Recently, data acquisition in Single Photon Emission CT (SPECT) has been simulated by a Monte Carlo method to evaluate scatter photons generated in a human body and a collimator. Monte Carlo simulations in SPECT data acquisition are generally based on the transport of photons only because the photons being simulated are low energy, and therefore the bremsstrahlung productions by the electrons generated are negligible. Since the transport calculation of photons without electrons is much simpler than that with electrons, it is possible to accomplish the high-speed simulation in a simple object with one medium. Here, object description is important in performing the photon and/or electron transport using a Monte Carlo method efficiently. The authors propose a new description method using an octree representation of an object. Thus even if the boundaries of each medium are represented accurately, high-speed calculation of photon transport can be accomplished because the number of voxels is much fewer than that of the voxel-based approach which represents an object by a union of the voxels of the same size. This Monte Carlo code using the octree representation of an object first establishes the simulation geometry by reading octree string, which is produced by forming an octree structure from a set of serial sections for the object before the simulation; then it transports photons in the geometry. Using the code, if the user just prepares a set of serial sections for the object in which he or she wants to simulate photon trajectories, he or she can perform the simulation automatically using the suboptimal geometry simplified by the octree representation without forming the optimal geometry by handwriting

  2. Ab initio study of electron-ion structure factors in binary liquids with different types of chemical bonding

    International Nuclear Information System (INIS)

    Klevets, Ivan; Bryk, Taras

    2014-01-01

    Electron-ion structure factors, calculated in ab initio molecular dynamics simulations, are reported for several binary liquids with different kinds of chemical bonding: metallic liquid alloy Bi–Pb, molten salt RbF, and liquid water. We derive analytical expressions for the long-wavelength asymptotes of the partial electron-ion structure factors of binary systems and show that the analytical results are in good agreement with the ab initio simulation data. The long-wavelength behaviour of the total charge structure factors for the three binary liquids is discussed

  3. Coherent Structures in Numerically Simulated Plasma Turbulence

    DEFF Research Database (Denmark)

    Kofoed-Hansen, O.; Pécseli, H.L.; Trulsen, J.

    1989-01-01

    Low level electrostatic ion acoustic turbulence generated by the ion-ion beam instability was investigated numerically. The fluctuations in potential were investigated by a conditional statistical analysis revealing propagating coherent structures having the form of negative potential wells which...

  4. Photoelectron spectra and electronic structure of some spiroborate complexes

    Energy Technology Data Exchange (ETDEWEB)

    Vovna, V.I.; Tikhonov, S.A.; Lvov, I.B., E-mail: lvov.ib@dvfu.ru; Osmushko, I.S.; Svistunova, I.V.; Shcheka, O.L.

    2014-12-15

    Highlights: • The electronic structure of three spiroborate complexes—boron 1,2-dioxyphenylene β-diketonates has been investigated. • UV and X-ray photoelectron spectra have been interpreted. • DFT calculations have been used for interpretation of spectral bands. • The binding energy of nonequivalent carbon and oxygen atoms were measured. • The structure of X-ray photoelectron spectra of the valence electrons is in good agreement with the energies and composition of Kohn–Sham orbitals. - Abstract: The electronic structure of the valence and core levels of three spiroborate complexes – boron 1,2-dioxyphenylene β-diketonates – has been investigated by methods of UV and X-ray photoelectron spectroscopy and quantum chemical density functional theory. The ionization energy of π- and n-orbitals of the dioxyphenylene fragment and β-diketonate ligand were measured from UV photoelectron spectra. This made it possible to determine the effect of substitution of one or two methyl groups by the phenyl in diketone on the electronic structure of complexes. The binding energy of nonequivalent carbon and oxygen atoms were measured from X-ray photoelectron spectra. The results of calculations of the energy of the valence orbitals of complexes allowed us to refer bands observed in the spectra of the valence electrons to the 2s-type levels of carbon and oxygen.

  5. Monte Carlo simulations of secondary electron emission due to ion beam milling

    Energy Technology Data Exchange (ETDEWEB)

    Mahady, Kyle [Univ. of Tennessee, Knoxville, TN (United States); Tan, Shida [Intel Corp., Santa Clara, CA (United States); Greenzweig, Yuval [Intel Israel Ltd., Haifa (Israel); Livengood, Richard [Intel Corp., Santa Clara, CA (United States); Raveh, Amir [Intel Israel Ltd., Haifa (Israel); Fowlkes, Jason D. [Univ. of Tennessee, Knoxville, TN (United States); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Rack, Philip [Univ. of Tennessee, Knoxville, TN (United States); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

    2017-07-01

    We present a Monte Carlo simulation study of secondary electron emission resulting from focused ion beam milling of a copper target. The basis of this study is a simulation code which simulates ion induced excitation and emission of secondary electrons, in addition to simulating focused ion beam sputtering and milling. This combination of features permits the simulation of the interaction between secondary electron emission, and the evolving target geometry as the ion beam sputters material. Previous ion induced SE Monte Carlo simulation methods have been restricted to predefined target geometries, while the dynamic target in the presented simulations makes this study relevant to image formation in ion microscopy, and chemically assisted ion beam etching, where the relationship between sputtering, and its effects on secondary electron emission, is important. We focus on a copper target, and validate our simulation against experimental data for a range of: noble gas ions, ion energies, ion/substrate angles and the energy distribution of the secondary electrons. We then provide a detailed account of the emission of secondary electrons resulting from ion beam milling; we quantify both the evolution of the yield as high aspect ratio valleys are milled, as well as the emission of electrons within these valleys that do not escape the target, but which are important to the secondary electron contribution to chemically assisted ion induced etching.

  6. Electronic structure of ordered and disordered Fe sub 3 Pt

    CERN Document Server

    Major, Z; Jarlborg, T; Bruno, E; Ginatempo, B; Staunton, J B; Poulter, J

    2003-01-01

    The electronic structure of invar alloys (i.e. materials in which the near absence of thermal expansion is observed) has been the focus of much study, owing both to the technological applications of these materials and interest in the fundamental mechanism that is responsible for the effect. Here, calculations of the magnetic Compton profiles are presented for ordered and disordered Fe sub 3 Pt alloys. Using linear muffin-tin orbital and KKR methods, the latter incorporating the coherent potential approximation to describe the substitutional disorder, the electronic band structure and measurable quantities such as the Fermi surface topology are presented.

  7. Band structure and unconventional electronic topology of CoSi

    Science.gov (United States)

    Pshenay-Severin, D. A.; Ivanov, Y. V.; Burkov, A. A.; Burkov, A. T.

    2018-04-01

    Semimetals with certain crystal symmetries may possess unusual electronic structure topology, distinct from that of the conventional Weyl and Dirac semimetals. Characteristic property of these materials is the existence of band-touching points with multiple (higher than two-fold) degeneracy and nonzero Chern number. CoSi is a representative of this group of materials exhibiting the so-called ‘new fermions’. We report on an ab initio calculation of the electronic structure of CoSi using density functional methods, taking into account the spin-orbit interactions. The linearized \

  8. Comparison of electronic structure between monolayer silicenes on Ag (111)

    Science.gov (United States)

    Chun-Liang, Lin; Ryuichi, Arafune; Maki, Kawai; Noriaki, Takagi

    2015-08-01

    The electronic structures of monolayer silicenes (4 × 4 and ) grown on Ag (111) surface are studied by scanning tunneling spectroscopy (STS) and density functional theory (DFT) calculations. While both phases have similar electronic structures around the Fermi level, significant differences are observed in the higher energy unoccupied states. The DFT calculations show that the contributions of Si 3pz orbitals to the unoccupied states are different because of their different buckled configurations. Project supported by the Ministry of Education, Culture, Sports, Science and Technology (MEXT) through Grants-in-Aid for Scientific Research (Grant Nos. 24241040 and 25110008) and the World Premier International Research Center Initiative (WPI), MEXT, Japan.

  9. Solving complex and disordered surface structures with electron diffraction

    International Nuclear Information System (INIS)

    Van Hove, M.A.

    1987-10-01

    The past of surface structure determination with low-energy electron diffraction (LEED) will be briefly reviewed, setting the stage for a discussion of recent and future developments. The aim of these developments is to solve complex and disordered surface structures. Some efficient solutions to the theoretical and experimental problems will be presented. Since the theoretical problems dominate, the emphasis will be on theoretical approaches to the calculation of the multiple scattering of electrons through complex and disordered surfaces. 49 refs., 13 figs., 1 tab

  10. Dielectric laser acceleration of non-relativistic electrons at a photonic structure

    Energy Technology Data Exchange (ETDEWEB)

    Breuer, John

    2013-08-29

    This thesis reports on the observation of dielectric laser acceleration of non-relativistic electrons via the inverse Smith-Purcell effect in the optical regime. Evanescent modes in the vicinity of a periodic grating structure can travel at the same velocity as the electrons along the grating surface. A longitudinal electric field component is used to continuously impart momentum onto the electrons. This is only possible in the near-field of a suitable photonic structure, which means that the electron beam has to pass the structure within about one wavelength. In our experiment we exploit the third spatial harmonic of a single fused silica grating excited by laser pulses derived from a Titanium:sapphire oscillator and accelerate non-relativistic 28 keV electrons. We measure a maximum energy gain of 280 eV, corresponding to an acceleration gradient of 25 MeV/m, already comparable with state-of-the-art radio-frequency linear accelerators. To experience this acceleration gradient the electrons approach the grating closer than 100 nm. We present the theory behind grating-based particle acceleration and discuss simulation results of dielectric laser acceleration in the near-field of photonic grating structures, which is excited by near-infrared laser light. Our measurements show excellent agreement with our simulation results and therefore confirm the direct acceleration with the light field. We further discuss the acceleration inside double grating structures, dephasing effects of non-relativistic electrons as well as the space charge effect, which can limit the attainable peak currents of these novel accelerator structures. The photonic structures described in this work can be readily concatenated and therefore represent a scalable realization of dielectric laser acceleration. Furthermore, our structures are directly compatible with the microstructures used for the acceleration of relativistic electrons demonstrated in parallel to this work by our collaborators in

  11. Structural, dynamical, and electronic properties of amorphous silicon: An ab initio molecular dynamics study

    Energy Technology Data Exchange (ETDEWEB)

    Car, R.; Parrinello, M.

    1988-01-18

    An amorphous silicon structure is obtained with a computer simulation based on a new molecular-dynamics technique in which the interatomic potential is derived from a parameter-free quantum mechanical method. Our results for the atomic structure, the phonon spectrum, and the electronic properties are in excellent agreement with experiment. In addition we study details of the microscopic dynamics which are not directly accessible to experiment. We find in particular that structural defects are associated with weak bonds. These may give rise to low-frequency vibrational modes.

  12. Simulation algorithm for spiral case structure in hydropower station

    Directory of Open Access Journals (Sweden)

    Xin-yong Xu

    2013-04-01

    Full Text Available In this study, the damage-plasticity model for concrete that was verified by the model experiment was used to calculate the damage to a spiral case structure based on the damage mechanics theory. The concrete structure surrounding the spiral case was simulated with a three-dimensional finite element model. Then, the distribution and evolution of the structural damage were studied. Based on investigation of the change of gap openings between the steel liner and concrete structure, the impact of the non-uniform variation of gaps on the load-bearing ratio between the steel liner and concrete structure was analyzed. The comparison of calculated results of the simplified and simulation algorithms shows that the simulation algorithm is a feasible option for the calculation of spiral case structures. In addition, the shell-spring model was introduced for optimization analysis, and the results were reasonable.

  13. Surface electron structure of short-period semiconductor superlattice

    International Nuclear Information System (INIS)

    Bartos, I.; Czech Academy Science, Prague,; Strasser, T.; Schattke, W.

    2004-01-01

    Full text: Semiconductor superlattices represent man-made crystals with unique physical properties. By means of the directed layer-by-layer molecular epitaxy growth their electric properties can be tailored (band structure engineering). Longer translational periodicity in the growth direction is responsible for opening of new electron energy gaps (minigaps) with surface states and resonances localized at superlattice surfaces. Similarly as for the electron structure of the bulk, a procedure enabling to modify the surface electron structure of superlattices is desirable. Short-period superlattice (GaAs) 2 (AlAs) 2 with unreconstructed (100) surface is investigated in detail. Theoretical description in terms of full eigenfunctions of individual components has to be used. The changes of electron surface state energies governed by the termination of a periodic crystalline potential, predicted on simple models, are confirmed for this system. Large surface state shifts are found in the lowest minigap of the superlattice when this is terminated in four different topmost layer configurations. The changes should be observable in angle resolved photoelectron spectroscopy as demonstrated in calculations based on the one step model of photoemission. Surface state in the center of the two dimensional Brillouin zone moves from the bottom of the minigap (for the superlattice terminated by two bilayers of GaAs) to its top (for the superlattice terminated by two bilayers of AlAs) where it becomes a resonance. No surface state/resonance is found for a termination with one bilayer of AlAs. The surface state bands behave similarly in the corresponding gaps of the k-resolved section of the electron band structure. The molecular beam epitaxy, which enables to terminate the superlattice growth with atomic layer precision, provides a way of tuning the superlattice surface electron structure by purely geometrical means. The work was supported by the Grant Agency of the Academy of Sciences

  14. Electronic structure and optical properties of AIN under high pressure

    International Nuclear Information System (INIS)

    Li Zetao; Dang Suihu; Li Chunxia

    2011-01-01

    We have calculated the electronic structure and optical properties of Wurtzite structure AIN under different high pressure with generalized gradient approximation (GGA) in this paper. The total energy, density of state, energy band structure and optical absorption and reflection properties under high pressure are calculated. By comparing the changes of the energy band structure, we obtained AIN phase transition pressure for 16.7 GPa, which is a direct band structure transforming to an indirect band structure. Meanwhile, according to the density of states distribution and energy band structure, we analyzed the optical properties of AIN under high-pressure, the results showed that the absorption spectra moved from low-energy to high-energy. (authors)

  15. Design of Accelerator Online Simulator Server Using Structured Data

    International Nuclear Information System (INIS)

    Shen, Guobao

    2012-01-01

    Model based control plays an important role for a modern accelerator during beam commissioning, beam study, and even daily operation. With a realistic model, beam behaviour can be predicted and therefore effectively controlled. The approach used by most current high level application environments is to use a built-in simulation engine and feed a realistic model into that simulation engine. Instead of this traditional monolithic structure, a new approach using a client-server architecture is under development. An on-line simulator server is accessed via network accessible structured data. With this approach, a user can easily access multiple simulation codes. This paper describes the design, implementation, and current status of PVData, which defines the structured data, and PVAccess, which provides network access to the structured data.

  16. Electronic structure of disordered alloys, surfaces and interfaces

    CERN Document Server

    Turek, Ilja; Kudrnovský, Josef; Šob, Mojmír; Weinberger, Peter

    1997-01-01

    At present, there is an increasing interest in the prediction of properties of classical and new materials such as substitutional alloys, their surfaces, and metallic or semiconductor multilayers. A detailed understanding based on a thus of the utmost importance for fu­ microscopic, parameter-free approach is ture developments in solid state physics and materials science. The interrela­ tion between electronic and structural properties at surfaces plays a key role for a microscopic understanding of phenomena as diverse as catalysis, corrosion, chemisorption and crystal growth. Remarkable progress has been made in the past 10-15 years in the understand­ ing of behavior of ideal crystals and their surfaces by relating their properties to the underlying electronic structure as determined from the first principles. Similar studies of complex systems like imperfect surfaces, interfaces, and mul­ tilayered structures seem to be accessible by now. Conventional band-structure methods, however, are of limited use ...

  17. Electronic structure of nitrides PuN and UN

    Science.gov (United States)

    Lukoyanov, A. V.; Anisimov, V. I.

    2016-11-01

    The electronic structure of uranium and plutonium nitrides in ambient conditions and under pressure is investigated using the LDA + U + SO band method taking into account the spin-orbit coupling and the strong correlations of 5 f electrons of actinoid ions. The parameters of these interactions for the equilibrium cubic structure are calculated additionally. The application of pressure reduces the magnetic moment in PuN due to predominance of the f 6 configuration and the jj-type coupling. An increase in the occupancy of the 5 f state in UN leads to a decrease in the magnetic moment, which is also detected in the trigonal structure of the UN x β phase (La2O3-type structure). The theoretical results are in good agreement with the available experimental data.

  18. Coupled electron-ion Monte Carlo simulation of hydrogen molecular crystals

    Science.gov (United States)

    Rillo, Giovanni; Morales, Miguel A.; Ceperley, David M.; Pierleoni, Carlo

    2018-03-01

    We performed simulations for solid molecular hydrogen at high pressures (250 GPa ≤ P ≤ 500 GPa) along two isotherms at T = 200 K (phase III) and at T = 414 K (phase IV). At T = 200 K, we considered likely candidates for phase III, the C2c and Cmca12 structures, while at T = 414 K in phase IV, we studied the Pc48 structure. We employed both Coupled Electron-Ion Monte Carlo (CEIMC) and Path Integral Molecular Dynamics (PIMD). The latter is based on Density Functional Theory (DFT) with the van der Waals approximation (vdW-DF). The comparison between the two methods allows us to address the question of the accuracy of the exchange-correlation approximation of DFT for thermal and quantum protons without recurring to perturbation theories. In general, we find that atomic and molecular fluctuations in PIMD are larger than in CEIMC which suggests that the potential energy surface from vdW-DF is less structured than the one from quantum Monte Carlo. We find qualitatively different behaviors for systems prepared in the C2c structure for increasing pressure. Within PIMD, the C2c structure is dynamically partially stable for P ≤ 250 GPa only: it retains the symmetry of the molecular centers but not the molecular orientation; at intermediate pressures, it develops layered structures like Pbcn or Ibam and transforms to the metallic Cmca-4 structure at P ≥ 450 GPa. Instead, within CEIMC, the C2c structure is found to be dynamically stable at least up to 450 GPa; at increasing pressure, the molecular bond length increases and the nuclear correlation decreases. For the other two structures, the two methods are in qualitative agreement although quantitative differences remain. We discuss various structural properties and the electrical conductivity. We find that these structures become conducting around 350 GPa but the metallic Drude-like behavior is reached only at around 500 GPa, consistent with recent experimental claims.

  19. A New XOR Structure Based on Resonant-Tunneling High Electron Mobility Transistor

    Directory of Open Access Journals (Sweden)

    Mohammad Javad Sharifi

    2009-01-01

    Full Text Available A new structure for an exclusive-OR (XOR gate based on the resonant-tunneling high electron mobility transistor (RTHEMT is introduced which comprises only an RTHEMT and two FETs. Calculations are done by utilizing a new subcircuit model for simulating the RTHEMT in the SPICE simulator. Details of the design, input, and output values and margins, delay of each transition, maximum operating frequency, static and dynamic power dissipations of the new structure are discussed and calculated and the performance is compared with other XOR gates which confirm that the presented structure has a high performance. Furthermore, to the best of authors' knowledge, it has the least component count in comparison to the existing structures.

  20. Penelope - a code system for Monte Carlo simulation of electron and photon transport

    International Nuclear Information System (INIS)

    2003-01-01

    Radiation is used in many applications of modern technology. Its proper handling requires competent knowledge of the basic physical laws governing its interaction with matter. To ensure its safe use, appropriate tools for predicting radiation fields and doses, as well as pertinent regulations, are required. One area of radiation physics that has received much attention concerns electron-photon transport in matter. PENELOPE is a modern, general-purpose Monte Carlo tool for simulating the transport of electrons and photons, which is applicable for arbitrary materials and in a wide energy range. PENELOPE provides quantitative guidance for many practical situations and techniques, including electron and X-ray spectroscopies, electron microscopy and microanalysis, biophysics, dosimetry, medical diagnostics and radiotherapy, as well as radiation damage and shielding. These proceedings contain the extensively revised teaching notes of the second workshop/training course on PENELOPE held in 2003, along with a detailed description of the improved physic models, numerical algorithms and structure of the code system. (author)

  1. Structure and electronic properties of boron nitride sheet with grain boundaries

    International Nuclear Information System (INIS)

    Wang Zhiguo

    2012-01-01

    Using first-principles calculations, the structure, stability, and electronic properties of BN sheets with grain boundaries (GBs) are investigated. Two types of GBs, i.e., zigzag- and armchair-oriented GBs, are considered. Simulation results reveal that the zigzag-oriented GBs are more stable than the armchair-oriented ones. The GBs induce defect levels located within the band gap, which must be taken into account when building nanoelectronic devices.

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

    International Nuclear Information System (INIS)

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

    2012-01-01

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

  3. Quantitative vs. qualitative approaches to the electronic structure of solids

    International Nuclear Information System (INIS)

    Oliva, J.M.; Llunell, Miquel; Alemany, Pere; Canadell, Enric

    2003-01-01

    The usefulness of qualitative and quantitative theoretical approaches in solid state chemistry is discussed by considering three different types of problems: (a) the distribution of boron and carbon atoms in MB 2 C 2 (M=Ca, La, etc.) phases, (b) the band structure and Fermi surface of low-dimensional transition metal oxides and bronzes, and (c) the correlation between the crystal and electronic structure of the ternary nitride Ca 2 AuN

  4. Electronic structure of binuclear acetylacetonates of boron difluoride

    Science.gov (United States)

    Tikhonov, Sergey A.; Svistunova, Irina V.; Samoilov, Ilya S.; Osmushko, Ivan S.; Borisenko, Aleksandr V.; Vovna, Vitaliy I.

    2018-05-01

    The electronic structure of boron difluoride acetylacetonate and its three derivatives was studied using photoelectron and absorption spectroscopy, as well as the density functional theory. In a series of binuclear acetylacetonate complexes containing bridge-moieties of sulfur and selenium atoms, it was found an appreciable mixing of the π3-orbital of the chelate cycle with atomic orbitals S 3p and Se 4p resulting in destabilization of the HOMO levels by 0.4-0.6 eV, in comparison with the monomer. The positively charged fragment C(CH3)-CX-C(CH3) causes the field effect, which leads to stabilization of the LUMO levels by 0.3-0.4 eV and C 1s-levels by 0.5-1.2 eV. An analysis of the research results on the electronic structure made it possible to determine the effect of substituents in the γ position on the absorption spectra, which is mainly determined by the electron density transfer from the chalcogen atoms to the chelate cycles. It is shown that the calculated energy intervals between electron levels correlate well with the structure of the photoelectron spectra of valence and core electrons.

  5. The electronic structure of C60 and its derivatives

    International Nuclear Information System (INIS)

    Lichtenberger, D.L.; Rempe, M.E.; Gruhn, N.E.; Wright, L.L.

    1993-01-01

    Molecular orbital calculations are used to examine the electronic structure of C 60 and its interaction with metals and some other atoms. The bonding capabilities of the η 5 , η 6 , and the two possible η 2 sites of C 60 to metals are probed with Fenske-Hall calculations of a silver cation bound in those positions. These results are compared to the bonding capabilities of cyclopentadiene, benzene and ethylene, respectively. It is found that the silver cation bonding to C 60 is favored at the η 2 that is shared between five-membered rings, but that the silver cation bonds more favorably to ethylene than to the η 2 site of C 60 . The electronic structure of the known platinum compound, C 60 Pt(phosphine) 2 , where the bonding is also to this η 2 site, is investigated and compared to the electronic structure of the corresponding ethylene complex. In this more electron-rich metal case, the bonding of the C 60 and ethylene are very similar. A calculation on C 60 OsO 4 (NH 3 ) 2 , where C 60 is bound to two oxygens, shows that the orbital composition correlates with the observed NMR shifts of the carbon atoms. The calculations are used to clarify the interpretations of experimental data obtained from STM, NMR, PES and reactivity. The latest results of these electronic studies will be presented

  6. Design and simulation of a novel GaN based resonant tunneling high electron mobility transistor on a silicon substrate

    International Nuclear Information System (INIS)

    Chowdhury, Subhra; Biswas, Dhrubes; Chattaraj, Swarnabha

    2015-01-01

    For the first time, we have introduced a novel GaN based resonant tunneling high electron mobility transistor (RTHEMT) on a silicon substrate. A monolithically integrated GaN based inverted high electron mobility transistor (HEMT) and a resonant tunneling diode (RTD) are designed and simulated using the ATLAS simulator and MATLAB in this study. The 10% Al composition in the barrier layer of the GaN based RTD structure provides a peak-to-valley current ratio of 2.66 which controls the GaN based HEMT performance. Thus the results indicate an improvement in the current–voltage characteristics of the RTHEMT by controlling the gate voltage in this structure. The introduction of silicon as a substrate is a unique step taken by us for this type of RTHEMT structure. (paper)

  7. Gas phase structures and charge localization in small aluminum oxide anions: Infrared photodissociation spectroscopy and electronic structure calculations

    Energy Technology Data Exchange (ETDEWEB)

    Song, Xiaowei; Fagiani, Matias R. [Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195 Berlin (Germany); Wilhelm-Ostwald-Institut für Physikalische und Theoretische Chemie, Universität Leipzig, Linnéstrasse 2, D-04103 Leipzig (Germany); Gewinner, Sandy; Schöllkopf, Wieland [Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195 Berlin (Germany); Asmis, Knut R., E-mail: knut.asmis@uni-leipzig.de, E-mail: js@chemie.hu-berlin.de [Wilhelm-Ostwald-Institut für Physikalische und Theoretische Chemie, Universität Leipzig, Linnéstrasse 2, D-04103 Leipzig (Germany); Bischoff, Florian A.; Berger, Fabian; Sauer, Joachim, E-mail: knut.asmis@uni-leipzig.de, E-mail: js@chemie.hu-berlin.de [Institut für Chemie, Humboldt-Universität zu Berlin, Unter den Linden 6, D-10099 Berlin (Germany)

    2016-06-28

    We use cryogenic ion trap vibrational spectroscopy in combination with quantum chemical calculations to study the structure of mono- and dialuminum oxide anions. The infrared photodissociation spectra of D{sub 2}-tagged AlO{sub 1-4}{sup −} and Al{sub 2}O{sub 3-6}{sup −} are measured in the region from 400 to 1200 cm{sup −1}. Structures are assigned based on a comparison to simulated harmonic and anharmonic IR spectra derived from electronic structure calculations. The monoaluminum anions contain an even number of electrons and exhibit an electronic closed-shell ground state. The Al{sub 2}O{sub 3-6}{sup −} anions are oxygen-centered radicals. As a result of a delicate balance between localization and delocalization of the unpaired electron, only the BHLYP functional is able to qualitatively describe the observed IR spectra of all species with the exception of AlO{sub 3}{sup −}. Terminal Al–O stretching modes are found between 1140 and 960 cm{sup −1}. Superoxo and peroxo stretching modes are found at higher (1120-1010 cm{sup −1}) and lower energies (850-570 cm{sup −1}), respectively. Four modes in-between 910 and 530 cm{sup −1} represent the IR fingerprint of the common structural motif of dialuminum oxide anions, an asymmetric four-member Al–(O){sub 2}–Al ring.

  8. Structural analysis, electronic properties, and band gaps of a graphene nanoribbon: A new 2D materials

    Science.gov (United States)

    Dass, Devi

    2018-03-01

    Graphene nanoribbon (GNR), a new 2D carbon nanomaterial, has some unique features and special properties that offer a great potential for interconnect, nanoelectronic devices, optoelectronics, and nanophotonics. This paper reports the structural analysis, electronic properties, and band gaps of a GNR considering different chirality combinations obtained using the pz orbital tight binding model. In structural analysis, the analytical expressions for GNRs have been developed and verified using the simulation for the first time. It has been found that the total number of unit cells and carbon atoms within an overall unit cell and molecular structure of a GNR have been changed with the change in their chirality values which are similar to the values calculated using the developed analytical expressions thus validating both the simulation as well as analytical results. Further, the electronic band structures at different chirality values have been shown for the identification of metallic and semiconductor properties of a GNR. It has been concluded that all zigzag edge GNRs are metallic with very small band gaps range whereas all armchair GNRs show both the metallic and semiconductor nature with very small and high band gaps range. Again, the total number of subbands in each electronic band structure is equal to the total number of carbon atoms present in overall unit cell of the corresponding GNR. The semiconductors GNRs can be used as a channel material in field effect transistor suitable for advanced CMOS technology whereas the metallic GNRs could be used for interconnect.

  9. Advanced vectorial simulation of VCSELs with nano structures invited paper

    DEFF Research Database (Denmark)

    Chung, Il-Sug; Mørk, Jesper

    2009-01-01

    The single-mode properties and design issues of three vertical-cavity surface-emitting laser (VCSEL) structures incorporating nano structures are rigorously investigated. Nano structuring enables to deliver selective pumping or loss to the fundamental mode as well as stabilizing the output...... polarization state. Comparison of three vectorial simulation methods reveals that the modal expansion method is suitable for treating the nano structured VCSEL designs....

  10. Nature-Inspired Structural Materials for Flexible Electronic Devices.

    Science.gov (United States)

    Liu, Yaqing; He, Ke; Chen, Geng; Leow, Wan Ru; Chen, Xiaodong

    2017-10-25

    Exciting advancements have been made in the field of flexible electronic devices in the last two decades and will certainly lead to a revolution in peoples' lives in the future. However, because of the poor sustainability of the active materials in complex stress environments, new requirements have been adopted for the construction of flexible devices. Thus, hierarchical architectures in natural materials, which have developed various environment-adapted structures and materials through natural selection, can serve as guides to solve the limitations of materials and engineering techniques. This review covers the smart designs of structural materials inspired by natural materials and their utility in the construction of flexible devices. First, we summarize structural materials that accommodate mechanical deformations, which is the fundamental requirement for flexible devices to work properly in complex environments. Second, we discuss the functionalities of flexible devices induced by nature-inspired structural materials, including mechanical sensing, energy harvesting, physically interacting, and so on. Finally, we provide a perspective on newly developed structural materials and their potential applications in future flexible devices, as well as frontier strategies for biomimetic functions. These analyses and summaries are valuable for a systematic understanding of structural materials in electronic devices and will serve as inspirations for smart designs in flexible electronics.

  11. Electronic structure of trypsin inhibitor from squash seeds in aqueous solution

    Science.gov (United States)

    Zheng, Haoping

    2000-10-01

    The electronic structure of the trypsin inhibitor from seeds of the squash Cucurbita maxima (CMTI-I) in aqueous solution is obtained by ab initio, all-electron, full-potential calculations using the self-consistent cluster-embedding (SCCE) method. The reactive site of the inhibitor is explained theoretically, which is in agreement with the experimental results. It is shown that the coordinates of oxygen atoms in the inhibitor, determined by nuclear magnetic resonance and combination of distance geometry and dynamical simulated annealing, are systematically less accurate than that of other kinds of heavy atoms.

  12. Electronic Structure of GdCuGe Intermetallic Compound

    Science.gov (United States)

    Lukoyanov, A. V.; Knyazev, Yu. V.; Kuz'min, Yu. I.

    2018-04-01

    The electronic structure of GdCuGe intermetallic compound has been studied. Spin-polarized energy spectrum calculations have been performed by the band method with allowance for strong electron correlations in the 4 f-shell of gadolinium ions. Antiferromagnetic ordering of GdCuGe at low temperatures has been obtained in a theoretical calculation, with the value of the effective magnetic moment of gadolinium ions reproduced in fair agreement with experimental data. The electronic density of states has been analyzed. An optical conductivity spectrum has been calculated for GdCuGe; it reveals specific features that are analogous to the ones discovered previously in the GdCuSi compound with a similar hexagonal structure.

  13. First principle calculations of alkali hydride electronic structures

    International Nuclear Information System (INIS)

    Novakovic, N; Radisavljevic, I; Colognesi, D; Ostojic, S; Ivanovic, N

    2007-01-01

    Electronic structure, volume optimization, bulk moduli, elastic constants, and frequencies of the transversal optical vibrations in LiH, NaH, KH, RbH, and CsH are calculated using the full potential augmented plane wave method, extended with local orbitals, and the full potential linearized augmented plane wave method. The obtained results show some common features in the electronic structure of these compounds, but also clear differences, which cannot be explained using simple empirical trends. The differences are particularly prominent in the electronic distributions and interactions in various crystallographic planes. In the light of these findings we have elaborated some selected experimental results and discussed several theoretical approaches frequently used for the description of various alkali hydride properties

  14. Strontium titanate thin film deposition - structural and electronical characterization

    Energy Technology Data Exchange (ETDEWEB)

    Hanzig, Florian; Hanzig, Juliane; Stoecker, Hartmut; Mehner, Erik; Abendroth, Barbara; Meyer, Dirk C. [TU Bergakademie Freiberg, Institut fuer Experimentelle Physik (Germany); Franke, Michael [TU Bergakademie Freiberg, Institut fuer Elektronik- und Sensormaterialien (Germany)

    2012-07-01

    Strontium titanate is on the one hand a widely-used model oxide for solids which crystallize in perovskite type of structure. On the other hand, with its large band-gap energy and its mixed ionic and electronic conductivity, SrTiO{sub 3} is a promising isolating material in metal-insulator-metal (MIM) structures for resistive switching memory cells. Here, we used physical vapour deposition methods (e. g. electron-beam and sputtering) to produce strontium titanate layers. Sample thicknesses were probed with X-ray reflectometry (XRR) and spectroscopic ellipsometry (SE). Additionally, layer densities and dielectric functions were quantified with XRR and SE, respectively. Using infrared spectroscopy free electron concentrations were obtained. Phase and element composition analysis was carried out with grazing incidence X-ray diffraction and X-ray photoelectron spectroscopy. Subsequent temperature treatment of samples lead to crystallization of the initially amorphous strontium titanate.

  15. Numerical Simulation of Transient Moisture Transfer into an Electronic Enclosure

    DEFF Research Database (Denmark)

    Shojaee Nasirabadi, Parizad; Jabbaribehnam, Mirmasoud; Hattel, Jesper Henri

    2016-01-01

    Electronic systems are sometimes exposed to harsh environmental conditions of temperature and humidity. Moisturetransfer into electronic enclosures and condensation can cause several problems such as corrosion and alteration in thermalstresses. It is therefore essential to study the local climate...... inside the enclosures to be able to protect the electronic systems.In this work, moisture transfer into a typical electronic enclosure is numerically studied using CFD. In order to reduce theCPU-time and make a way for subsequent factorial design analysis, a simplifying modification is applied in which...

  16. Human Skin Barrier Structure and Function Analyzed by Cryo-EM and Molecular Dynamics Simulation.

    Science.gov (United States)

    Lundborg, Magnus; Narangifard, Ali; Wennberg, Christian L; Lindahl, Erik; Daneholt, Bertil; Norlén, Lars

    2018-04-24

    In the present study we have analyzed the molecular structure and function of the human skin's permeability barrier using molecular dynamics simulation validated against cryo-electron microscopy data from near native skin. The skin's barrier capacity is located to an intercellular lipid structure embedding the cells of the superficial most layer of skin - the stratum corneum. According to the splayed bilayer model (Iwai et al., 2012) the lipid structure is organized as stacked bilayers of ceramides in a splayed chain conformation with cholesterol associated with the ceramide sphingoid moiety and free fatty acids associated with the ceramide fatty acid moiety. However, knowledge about the lipid structure's detailed molecular organization, and the roles of its different lipid constituents, remains circumstantial. Starting from a molecular dynamics model based on the splayed bilayer model, we have, by stepwise structural and compositional modifications, arrived at a thermodynamically stable molecular dynamics model expressing simulated electron microscopy patterns matching original cryo-electron microscopy patterns from skin extremely closely. Strikingly, the closer the individual molecular dynamics models' lipid composition was to that reported in human stratum corneum, the better was the match between the models' simulated electron microscopy patterns and the original cryo-electron microscopy patterns. Moreover, the closest-matching model's calculated water permeability and thermotropic behaviour were found compatible with that of human skin. The new model may facilitate more advanced physics-based skin permeability predictions of drugs and toxicants. The proposed procedure for molecular dynamics based analysis of cellular cryo-electron microscopy data might be applied to other biomolecular systems. Copyright © 2018. Published by Elsevier Inc.

  17. Electron Heat Flux in Pressure Balance Structures at Ulysses

    Science.gov (United States)

    Yamauchi, Yohei; Suess, Steven T.; Sakurai, Takashi; Whitaker, Ann F. (Technical Monitor)

    2001-01-01

    Pressure balance structures (PBSs) are a common feature in the high-latitude solar wind near solar minimum. Rom previous studies, PBSs are believed to be remnants of coronal plumes and be related to network activity such as magnetic reconnection in the photosphere. We investigated the magnetic structures of the PBSs, applying a minimum variance analysis to Ulysses/Magnetometer data. At 2001 AGU Spring meeting, we reported that PBSs have structures like current sheets or plasmoids, and suggested that they are associated with network activity at the base of polar plumes. In this paper, we have analyzed high-energy electron data at Ulysses/SWOOPS to see whether bi-directional electron flow exists and confirm the conclusions more precisely. As a result, although most events show a typical flux directed away from the Sun, we have obtained evidence that some PBSs show bi-directional electron flux and others show an isotropic distribution of electron pitch angles. The evidence shows that plasmoids are flowing away from the Sun, changing their flow direction dynamically in a way not caused by Alfven waves. From this, we have concluded that PBSs are generated due to network activity at the base of polar plumes and their magnetic structures axe current sheets or plasmoids.

  18. The structure of spinach Photosystem I studied by electron microscopy

    NARCIS (Netherlands)

    Boekema, Egbert J.; Wynn, R. Max; Malkin, Richard

    1990-01-01

    The structure of three types of Photosystem I (PS I) complex isolated from spinach chloroplasts was studied by electron microscopy and computer image analysis. Molecular projections (top views and side views) of a native PS I complex (PSI-200), an antenna-depleted PS I complex (PSI-100) and the PS I

  19. Ground-state electronic structure of actinide monocarbides and mononitrides

    DEFF Research Database (Denmark)

    Petit, Leon; Svane, Axel; Szotek, Z.

    2009-01-01

    The self-interaction corrected local spin-density approximation is used to investigate the ground-state valency configuration of the actinide ions in the actinide monocarbides, AC (A=U,Np,Pu,Am,Cm), and the actinide mononitrides, AN. The electronic structure is characterized by a gradually increa...

  20. Effects of thickness on electronic structure of titanium thin films

    Indian Academy of Sciences (India)

    using near-edge X-ray absorption fine structure (NEXAFS) technique at titanium L2,3 edge in total electron yield .... the contribution of titanium L2,3 levels to the absorption co- ... all absorption coefficient of a sample is related to the atomic.