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Sample records for hueckel band calculations

  1. Optimization of parameters for the extended Hueckel method starting from ab-initio atomic calculations

    International Nuclear Information System (INIS)

    Branda, M.M.; Ferullo, R.; Castellani, N.J.

    1990-01-01

    The application of an atomic Hartree-Fock-Slater method is exposed in the present work for the simultaneous obtainment of all parameters used in the extended Hueckel method with charge interaction (IEH): The diagonal elements of the Hamiltonian, the constants of the quadratic relation between. (Author). 16 refs., 3 tabs

  2. Rigorous study of the mean field approximation of Debye and Hueckel for Coulomb systems

    International Nuclear Information System (INIS)

    Kennedy, T.G.

    1984-01-01

    The statistical mechanics of a classical charge symmetric Coulomb system is studied in three dimensions in the limit that the plasma parameter (the inverse temperature divided by the Debye length) goes to zero. To make the system stable, a short range interaction, e.g., hard cores is included. This short range interaction is allowed to go to zero as the plasma parameter goes to zero. Debye and Hueckel used a mean field approximation to give a nonrigorous study of Coulomb systems in his limit. For a system with no external charge distribution, it is shown that the pressure, density, and correlation functions are asymptotic to their Debye-Hueckel approximations. These approximations consist of the ideal gas term plus a term of one lower order in the plasma parameter. The main tools are the Sine-Gordon transformation, the Mayer expansion, and some new correlation inequalities. The sine-Gordon transformation and the Mayer expansion are used to express the observables as functional integrals with respect to a Gaussian measure. The correlation inequalities help control these functional integrals

  3. Relativistic Band Calculation and the Optical Properties of Gold

    DEFF Research Database (Denmark)

    Christensen, N Egede; Seraphin, B. O.

    1971-01-01

    . It is shown that the photoemission results are extremely well described in terms of a model assuming all transitions to be direct whereas a nondirect model fails. The ε2 profile calculated in a crude model assuming constant matrix elements matches well the corresponding experimental results. The calculated......The energy band structure of gold is calculated by the relativistic augmented-plane-wave (RAPW) method. A nonrelativistic calculation is also presented, and a comparison between this and the RAPW results demonstrates that the shifts and splittings due to relativistic effects are of the same order...... of magnitude as the gaps (approximately 1 eV). Various integrated functions, density of states, joint density of states, and energy distributions of joint density of states are derived from the RAPW calculation. These functions are used in an interpretation of photoemission and static reflectance measurements...

  4. Band gap calculations with Becke-Johnson exchange potential

    International Nuclear Information System (INIS)

    Tran, Fabien; Blaha, Peter; Schwarz, Karlheinz

    2007-01-01

    Recently, a simple analytical form for the exchange potential was proposed by Becke and Johnson. This potential, which depends on the kinetic-energy density, was shown to reproduce very well the shape of the exact exchange potential (obtained with the optimized effective potential method) for atoms. Calculations on solids show that the Becke-Johnson potential leads to a better description of band gaps of semiconductors and insulators with respect to the standard local density and Perdew-Burke-Ernzerhof approximations for the exchange-correlation potential. Comparison is also made with the values obtained with the Engel-Vosko exchange potential which was also developed using the exact exchange potential

  5. Nudged elastic band calculations accelerated with Gaussian process regression.

    Science.gov (United States)

    Koistinen, Olli-Pekka; Dagbjartsdóttir, Freyja B; Ásgeirsson, Vilhjálmur; Vehtari, Aki; Jónsson, Hannes

    2017-10-21

    Minimum energy paths for transitions such as atomic and/or spin rearrangements in thermalized systems are the transition paths of largest statistical weight. Such paths are frequently calculated using the nudged elastic band method, where an initial path is iteratively shifted to the nearest minimum energy path. The computational effort can be large, especially when ab initio or electron density functional calculations are used to evaluate the energy and atomic forces. Here, we show how the number of such evaluations can be reduced by an order of magnitude using a Gaussian process regression approach where an approximate energy surface is generated and refined in each iteration. When the goal is to evaluate the transition rate within harmonic transition state theory, the evaluation of the Hessian matrix at the initial and final state minima can be carried out beforehand and used as input in the minimum energy path calculation, thereby improving stability and reducing the number of iterations needed for convergence. A Gaussian process model also provides an uncertainty estimate for the approximate energy surface, and this can be used to focus the calculations on the lesser-known part of the path, thereby reducing the number of needed energy and force evaluations to a half in the present calculations. The methodology is illustrated using the two-dimensional Müller-Brown potential surface and performance assessed on an established benchmark involving 13 rearrangement transitions of a heptamer island on a solid surface.

  6. Emission bands of phosphorus and calculation of band structure of rare earth phosphides

    International Nuclear Information System (INIS)

    Al'perovich, G.I.; Gusatinskij, A.N.; Geguzin, I.I.; Blokhin, M.A.; Torbov, V.I.; Chukalin, V.I.; AN SSSR, Moscow. Inst. Novykh Khimicheskikh Problem)

    1977-01-01

    The method of x-ray emission spectroscopy has been used to investigate the electronic structure of monophosphides of rare-earth metals (REM). The fluorescence K bands of phosphorus have been obtained in LaP, PrP, SmP, GdP, TbP, DyP, HoP, ErP, TmP, YbP, and LuP and also the Lsub(2,3) bands of phosphorus in ErP, TmP, YbP, and LuP. Using the Green function technique involving the muffin-tin potential, the energy spectrum for ErP has been calculated in the single-electron approximation. The hystogram of electronic state distribution N(E) is compared with the experimental K and Lsub(2,3) bands of phosphorus in ErP. The agreement between the main details of N(E) and that of x-ray spectra allows to state that the model used provides a good description of the electron density distribution in crystals of REM monophosphides. In accordance with the character of the N(E) distribution the compounds under study are classified as semimetals or semiconductors with a very narrow forbidden band

  7. Self-consistent Hartree energy band calculation for manganese oxide (MnO)

    International Nuclear Information System (INIS)

    Bakhshai, A.

    1982-01-01

    A self-consistent Hartree energy band calculation was done for the MnO crystal using the linear combination of atomic orbitals (LCAO) method. Gaussian type atomic orbitals were used in the LCAO method. This calculation was done for paramagnetic MnO with the NaCl lattice structure. The results show that the energy bands around the Fermi level of MnO are unusually flat, meaning that the electrons in this region are strongly localized. Therefore short range correlation was added to the results of this band calculation. The short range correlation effects were added by calculating atomic type corrections to the original band structure. The results of this correlation calculation show that a large amount of energy is required to excite an electron from the Mn 3d band. Therefore the lowest excitation (the one that requires the least energy) is an excitation from the top of the O 2p band to the Fermi level. This yields a fundamental band gap of 4.8 eV which is in good agreement with optical absorption experiments. This fundamental band gap of 4.8 eV implies that MnO is an insulator, in agreement with conductivity experiments. The Hartree results for the valence bands of MnO agree very well with the results of photoemission experiments. In comparison to the photoemission data, the results of the self-consistent Hartree calculation are an order of magnitude better than the results of the only other band calculation for MnO. Comparison with band calculations for other transition metal oxides (other than MnO) imply that with a good self-consistent Hartree energy band calculation for MnO can be superior

  8. The LDA+U calculation of electronic band structure of GaAs

    Energy Technology Data Exchange (ETDEWEB)

    Bahuguna, B. P., E-mail: pk.svnit@gmail.com; Sharma, R. O.; Saini, L. K. [Applied Physics Department, Sardar Vallabhbhai National Institute of Technology, Surat-395007 (India)

    2016-05-06

    We present the electronic band structure of bulk gallium arsenide (GaAs) using first principle approach. A series of calculations has been performed by applying norm-conserving pseudopotentials and ultrasoft non-norm-conserving pseudopotentials within the density functional theory. These calculations yield too small band gap as compare to experiment. Thus, we use semiemperical approach called local density approximation plus the multi-orbital mean-field Hubbard model (LDA+U), which is quite effective in order to describe the band gap of GaAs.

  9. A model for calculating expected performance of the Apollo unified S-band (USB) communication system

    Science.gov (United States)

    Schroeder, N. W.

    1971-01-01

    A model for calculating the expected performance of the Apollo unified S-band (USB) communication system is presented. The general organization of the Apollo USB is described. The mathematical model is reviewed and the computer program for implementation of the calculations is included.

  10. Dielectric band structure of crystals: General properties, and calculations for silicon

    International Nuclear Information System (INIS)

    Car, R.; Baroni, S.; Tosatti, E.; Leelaprute, S.

    1981-02-01

    We shift the dielectric band structure method, orginially proposed by Baldereschi and Tosatti for the description of microscopic electronic screening in crystals. Some general properties are examined first, including the requirements of causality and stability. The specific test case of silicon is then considered. Dielectric bands are calculated, according to several different prescriptions for the construction of the dielectric matrix. It is shown that the results allow a very direct appraisal of the screening properties of the system, as well as of the quality of the dielectric model adopted. The electronic charge displacement induced by γsub(25') and X 3 phonon-like displacements of the atoms is also calculated and compared with the results of existent full self-consistent calculations. Conclusions are drawn on the relative accuracies of the dielectric band structures. (author)

  11. Quantum Debye-Hueckel theory and the possible plasma phase transition

    International Nuclear Information System (INIS)

    Baker, G. Jr.

    1998-01-01

    In this paper the author first sketches the calculation of the pressure of a neutral, ion-electron gas as an expansion in powers of the electron charge, e, by means of the Matsubara, finite-temperature, many-body, perturbation theory. He then goes on to derive the Debye-Hue term and other equations to support his contentions. His results support but do not prove the existence of a phase transition

  12. Band-structure calculations for the 3d transition metal oxides in GW

    Science.gov (United States)

    Lany, Stephan

    2013-02-01

    Many-body GW calculations have emerged as a standard for the prediction of band gaps, band structures, and optical properties for main-group semiconductors and insulators, but it is not well established how predictive the GW method is in general for transition metal (TM) compounds. Surveying the series of 3d oxides within a typical GW approach using the random-phase approximation reveals mixed results, including cases where the calculated band gap is either too small or too large, depending on the oxidation states of the TM (e.g., FeO/Fe2O3, Cu2O/CuO). The problem appears to originate mostly from a too high average d-orbital energy, whereas the splitting between occupied and unoccupied d symmetries seems to be reasonably accurate. It is shown that augmenting the GW self-energy by an attractive (negative) and occupation-independent on-site potential for the TM d orbitals with a single parameter per TM cation can reconcile the band gaps for different oxide stoichiometries and TM oxidation states. In Cu2O, which is considered here in more detail, standard GW based on wave functions from initial density or hybrid functional calculations yields an unphysical prediction with an incorrect ordering of the conduction bands, even when the magnitude of the band gap is in apparent agreement with experiment. The correct band ordering is restored either by applying the d-state potential or by iterating the wave functions to self-consistency, which both have the effect of lowering the Cu-d orbital energy. While it remains to be determined which improvements over standard GW implementations are needed to achieve an accurate ab initio description for a wide range of transition metal compounds, the application of the empirical on-site potential serves to mitigate the problems specifically related to d states in GW calculations.

  13. Band structure calculations for dilute nitride quantum wells under compressive or tensile strain

    International Nuclear Information System (INIS)

    Carrere, H; Marie, X; Barrau, J; Amand, T; Bouzid, S Ben; Sallet, V; Harmand, J-C

    2004-01-01

    We have calculated the band structure of InGaAsN/GaAs(N)/GaAs compressively strained quantum wells (QW) emitting at 1.3 μm using the band anticrossing model and an eight-band kp Hamiltonian. The calculated interband optical transition energies have been compared to the experimental ones deduced from photocurrent, photoluminescence and excitation of photoluminescence spectroscopy experiments and measured laser characteristics extracted from the recent literature. Because of the high compressive strain in the QW, strain-compensated structures may be required in order to grow stable multiple QWs; in view of this we have studied the band structure of InGaAsN/GaAsP/GaAs QWs emitting at 1.3 μm. Dilute nitride structures also offer the possibility of growing tensile strained QW lasers on InP substrate emitting in the 1.55 μm emission wavelength range. In order to evaluate the potentialities of such structures we have determined the band characteristics of InGaAsN/InGaAsP/InP heterostructures with a TM polarized fundamental transition

  14. Calculation of isotopic profile during band displacement on ion exchange resins

    International Nuclear Information System (INIS)

    Sonwalkar, A.S.; Puranik, V.D.; D'Souza, A.B.

    1981-01-01

    A method has been developed to calculate the isotopic profile during band displacement on ion exchange resins using computer simulation. Persoz had utilized this technique earlier for calculating the isotopic profile during band displacement as well as frontal analysis. The present report deals with a simplification of the method used by Persoz by reducing the number of variables and making certain approximations where the separation factor is not far from unity. Calculations were made for the typical case of boron isotope separation. The results obtained by the modified method were found to be in very good agreement with those obtained by using an exact equation, at the same time requiring conside--rably less computer time. (author)

  15. Precision photonic band structure calculation of Abrikosov periodic lattice in type-II superconductors

    Energy Technology Data Exchange (ETDEWEB)

    Kokabi, Alireza; Zandi, Hesam; Khorasani, Sina [School of Electrical Engineering, Sharif University of Technology, P.O. Box 11365-9363, Tehran (Iran, Islamic Republic of); Fardmanesh, Mehdi [School of Electrical Engineering, Sharif University of Technology, P.O. Box 11365-9363, Tehran (Iran, Islamic Republic of)], E-mail: fardmanesh@sharif.edu

    2007-09-01

    We have performed a numerical solution for band structure of an Abrikosov vortex lattice in type-II superconductors forming a periodic array in two dimensions for applications of incorporating the photonic crystals concept into superconducting materials with possibilities for optical electronics. The implemented numerical method is based on the extensive numerical solution of the Ginzburg-Landau equation for calculating the parameters of the two-fluid model and obtaining the band structure from the permittivity, which depends on the above parameters and the frequency. This is while the characteristics of such crystals highly vary with an externally applied static normal magnetic field, leading to nonlinear behavior of the band structure, which also has nonlinear dependence on the temperature. The similar analysis for every arbitrary lattice structure is also possible to be developed by this approach as presented in this work. We also present some examples and discuss the results.

  16. k.p Parameters with Accuracy Control from Preexistent First-Principles Band Structure Calculations

    Science.gov (United States)

    Sipahi, Guilherme; Bastos, Carlos M. O.; Sabino, Fernando P.; Faria Junior, Paulo E.; de Campos, Tiago; da Silva, Juarez L. F.

    The k.p method is a successful approach to obtain band structure, optical and transport properties of semiconductors. It overtakes the ab initio methods in confined systems due to its low computational cost since it is a continuum method that does not require all the atoms' orbital information. From an effective one-electron Hamiltonian, the k.p matrix representation can be calculated using perturbation theory and the parameters identified by symmetry arguments. The parameters determination, however, needs a complementary approach. In this paper, we developed a general method to extract the k.p parameters from preexistent band structures of bulk materials that is not limited by the crystal symmetry or by the model. To demonstrate our approach, we applied it to zinc blende GaAs band structure calculated by hybrid density functional theory within the Heyd-Scuseria-Ernzerhof functional (DFT-HSE), for the usual 8 ×8 k.p Hamiltonian. Our parameters reproduced the DFT-HSE band structure with great accuracy up to 20% of the first Brillouin zone (FBZ). Furthermore, for fitting regions ranging from 7-20% of FBZ, the parameters lie inside the range of values reported by the most reliable studies in the literature. The authors acknowledge financial support from the Brazilian agencies CNPq (Grant #246549/2012-2) and FAPESP (Grants #2011/19333-4, #2012/05618-0 and #2013/23393-8).

  17. Calculation of the band structure of 2d conducting polymers using the network model

    International Nuclear Information System (INIS)

    Sabra, M. K.; Suman, H.

    2007-01-01

    the network model has been used to calculate the band structure the gap energy and Fermi level of conducting polymers in two dimensions. For this purpose, a geometrical classification of possible polymer chains configurations in two dimensions has been introduced leading to a classification of the unit cells based on the number of bonds in them. The model has been applied to graphite in 2D, represented by a three bonds unit cell, and, as a new case, the anti-parallel Polyacetylene chains (PA) in two dimensions, represented by a unit cell with four bons. The results are in good agreement with the first principles calculations. (author)

  18. Ab initio electronic band structure calculation of InP in the wurtzite phase

    Science.gov (United States)

    Dacal, Luis C. O.; Cantarero, Andrés

    2011-05-01

    We present ab initio calculations of the InP band structure in the wurtzite phase and compare it with that of the zincblende phase. In both calculations, we use the full potential linearized augmented plane wave method as implemented in the WIEN2k code and the modified Becke-Johnson exchange potential, which provides an improved value of the bandgap. The structural optimization of the wurtizte InP gives a=0.4150 nm, c=0.6912 nm, and an internal parameter u=0.371, showing the existence of a spontaneous polarization along the growth axis. As compared to the ideal wurtzite structure (that with the lattice parameter derived from the zincblende structure calculations), the actual wurtzite structure is compressed (-1.3%) in plane and expanded (0.7%) along the c-direction. The value of the calculated band gaps agrees well with recent optical experiments. The calculations are also consistent with the optical transitions found using polarized light.

  19. Extracting E versus k⃗ effective band structure from supercell calculations on alloys and impurities

    Science.gov (United States)

    Popescu, Voicu; Zunger, Alex

    2012-02-01

    The supercell approach to defects and alloys has circumvented the limitations of those methods that insist on using artificially high symmetry, yet this step usually comes at the cost of abandoning the language of E versus k⃗ band dispersion. Here we describe a computational method that maps the energy eigenvalues obtained from large supercell calculations into an effective band structure (EBS) and recovers an approximate E(k⃗) for alloys. Making use of supercells allows one to model a random alloy A1-xBxC by occupying the sites A and B via a coin-toss procedure, affording many different local environments (polymorphic description) to occur. We present the formalism and implementation details of the method and apply it to study the evolution of the impurity band appearing in the dilute GaN:P alloy. We go beyond the perfectly random case, realizing that many alloys may have nonrandom microstructures, and investigate how their formation is reflected in the EBS. It turns out that the EBS is extremely sensitive in determining the critical disorder level for which delocalized states start to appear in the intermediate band. In addition, the EBS allows us to identify the role played by atomic relaxation in the positioning of the impurity levels.

  20. Electronic band structure and magnetism of Fe16N2 calculated by the FLAPW method

    Science.gov (United States)

    Tanaka, Hirofumi; Harima, Hisatomo; Yamamoto, Tetsuya; Katayama-Yoshida, Hiroshi; Nakata, Yoshiyuki; Hirotsu, Yoshihiko

    2000-12-01

    Electronic band structure calculations based on the full-potential linear augmented plane-wave method have been performed for Fe16N2. The calculations are performed with the crystal parameters recently refined [H. Tanaka et al., Acta Mater. 45, 1401 (1997)] in addition to the previous reported structure [K. H. Jack, Proc. R. Soc. London, Ser. A 208, 200 (1951)]. Jack's model (J model) led to the model of Tanaka et al. (T model), where Fe atoms at the 8h site shift to N atoms along the [110] direction. The calculated average moment per Fe atom for the T model is slightly smaller than that for the J model. We cannot theoretically expect a large magnetic moment based on any Fe16N2 structure. The presence of another material that has a large magnetic moment must be considered to explain the large magnetic moment of the Fe-N system.

  1. Band structure calculation of GaSe-based nanostructures using empirical pseudopotential method

    International Nuclear Information System (INIS)

    Osadchy, A V; Obraztsova, E D; Volotovskiy, S G; Golovashkin, D L; Savin, V V

    2016-01-01

    In this paper we present the results of band structure computer simulation of GaSe- based nanostructures using the empirical pseudopotential method. Calculations were performed using a specially developed software that allows performing simulations using cluster computing. Application of this method significantly reduces the demands on computing resources compared to traditional approaches based on ab-initio techniques and provides receiving the adequate comparable results. The use of cluster computing allows to obtain information for structures that require an explicit account of a significant number of atoms, such as quantum dots and quantum pillars. (paper)

  2. Reply to ``Comment on `Band structure engineering of graphene by strain: First-principles calculations' ''

    Science.gov (United States)

    Gui, Gui; Li, Jin; Zhong, Jianxin

    2009-10-01

    We reply to the Comment by Farjam and Rafii-Tabar [Phys. Rev. B 80, 167401 (2009)] on our paper [Phys. Rev. B 78, 075435 (2008)]. We show that the gap opening found in our paper is due to the use of a small number of k points in the calculation which prevents revealing the sharp contact of the two bands near K or R . Once a large number of k points is used, the density-functional theory (DFT) VASP codes give the same conclusion as obtained by Farjam and Rafii-Tabar by using the QUANTUM-ESPRESSO codes, namely, there is no gap opening in the band structure of graphene under small planar strain. We also point out that all other results in our paper remain correct, except for the conclusion of the gap opening. The results demonstrate the importance of using a large number of k points for determining the gap width of the band structure of graphene under strain as well as the validity of the DFT VASP codes for the system.

  3. From Metal Cluster to Metal Nanowire: A Topological Analysis of Electron Density and Band Structure Calculation

    Directory of Open Access Journals (Sweden)

    Yu Wang

    2002-01-01

    Full Text Available Abstract:We investigate a theoretical model of molecular metalwire constructed from linear polynuclear metal complexes. In particular we study the linear Crn metal complex and Cr molecular metalwire. The electron density distributions of the model nanowire and the linear Crn metal complexes, with n = 3, 5, and 7, are calculated by employing CRYSTAL98 package with topological analysis. The preliminary results indicate that the bonding types between any two neighboring Cr are all the same, namely the polarized open-shell interaction. The pattern of electron density distribution in metal complexes resembles that of the model Cr nanowire as the number of metal ions increases. The conductivity of the model Cr nanowire is also tested by performing the band structure calculation.

  4. Calculating the optical properties of defects and surfaces in wide band gap materials

    Science.gov (United States)

    Deák, Peter

    2018-04-01

    The optical properties of a material critically depend on its defects, and understanding that requires substantial and accurate input from theory. This paper describes recent developments in the electronic structure theory of defects in wide band gap materials, where the standard local or semi-local approximations of density functional theory fail. The success of the HSE06 screened hybrid functional is analyzed in case of Group-IV semiconductors and TiO2, and shown that it is the consequence of error compensation between semi-local and non-local exchange, resulting in a proper derivative discontinuity (reproduction of the band gap) and a total energy which is a linear function of the fractional occupation numbers (removing most of the electron self-interaction). This allows the calculation of electronic transitions with accuracy unseen before, as demonstrated on the single-photon emitter NV(-) center in diamond and on polaronic states in TiO2. Having a reliable tool for electronic structure calculations, theory can contribute to the understanding of complicated cases of light-matter interaction. Two examples are considered here: surface termination effects on the blinking and bleaching of the light-emission of the NV(-) center in diamond, and on the efficiency of photocatalytic water-splitting by TiO2. Finally, an outlook is presented for the application of hybrid functionals in other materials, as, e.g., ZnO, Ga2O3 or CuGaS2.

  5. A study on band-pass filtering for calculating foot displacements from accelerometer and gyroscope sensors.

    Science.gov (United States)

    Charry, Edgar; Lai, Daniel T H; Begg, Rezaul K; Palaniswami, Marimuthu

    2009-01-01

    As a promising alternative to laboratory-constrained video capture systems in studies of human movement, inertial sensors (accelerometers and gyroscopes) are recently gaining popularity. Secondary quantities such as velocity, displacement and joint angles can be calculated through integration of acceleration and angular velocities. It is broadly accepted that this procedure is significantly influenced by accumulative errors due to integration, arising from sensor noise, non-linearities, asymmetries, sensitivity variations and bias drifts. In this paper, we assess the effectiveness of applying band-pass filtering to raw inertial sensor data under the assumption that sensor drift errors occur in the low frequency spectrum. The normalized correlation coefficient rho of the Fast Fourier Transform (FFT) spectra corresponding to vertical toe acceleration from inertial sensors and from a video capture system as a function of digital band-pass filter parameters is compared. The Root Mean Square Error (RMSE) of the vertical toe displacement for 30 second walking windows is calculated for 2 healthy subjects over a range of 4 walking speeds. The lowest RMSE and highest cross correlation achieved for the slowest walking speed of 2.5Km/h was 3.06cm and 0.871 respectively, and 2.96cm and 0.952 for the fastest speed of 5.5Km/h.

  6. Consideration of relativistic effects in band structure calculations based on the empirical tight-binding method

    International Nuclear Information System (INIS)

    Hanke, M.; Hennig, D.; Kaschte, A.; Koeppen, M.

    1988-01-01

    The energy band structure of cadmium telluride and mercury telluride materials is investigated by means of the tight-binding (TB) method considering relativistic effects and the spin-orbit interaction. Taking into account relativistic effects in the method is rather simple though the size of the Hamilton matrix doubles. Such considerations are necessary for the interesting small-interstice semiconductors, and the experimental results are reflected correctly in the band structures. The transformation behaviour of the eigenvectors within the Brillouin zone gets more complicated, but is, nevertheless, theoretically controllable. If, however, the matrix elements of the Green operator are to be calculated, one has to use formula manipulation programmes in particular for non-diagonal elements. For defect calculations by the Koster-Slater theory of scattering it is necessary to know these matrix elements. Knowledge of the transformation behaviour of eigenfunctions saves frequent diagonalization of the Hamilton matrix and thus permits a numerical solution of the problem. Corresponding results for the sp 3 basis are available

  7. Valence Band Structure of InAs1-xBix and InSb1-xBix Alloy Semiconductors Calculated Using Valence Band Anticrossing Model

    Directory of Open Access Journals (Sweden)

    D. P. Samajdar

    2014-01-01

    Full Text Available The valence band anticrossing model has been used to calculate the heavy/light hole and spin-orbit split-off energies in InAs1-xBix and InSb1-xBix alloy systems. It is found that both the heavy/light hole, and spin-orbit split E+ levels move upwards in energy with an increase in Bi content in the alloy, whereas the split E− energy for the holes shows a reverse trend. The model is also used to calculate the reduction of band gap energy with an increase in Bi mole fraction. The calculated values of band gap variation agree well with the available experimental data.

  8. Electronic band structure of a type-II ‘W’ quantum well calculated by an eight-band k · p model

    International Nuclear Information System (INIS)

    Yu Xiu; Wang Qing; Wei Xin; Chen Liang-Hui; Gu Yong-Xian

    2011-01-01

    In this paper, we present an investigation of type-II ‘W’ quantum wells for the InAs/Ga 1−x In x Sb/AlSb family, where ‘W’ denotes the conduction profile of the material. We focus our attention on using the eight-band k · p model to calculate the band structures within the framework of finite element method. For the sake of clarity, the simulation in this paper is simplified and based on only one period—AlSb/InAs/Ga 1−x In x Sb/InAs/AlSb. The obtained numerical results include the energy levels and wavefunctions of carriers. We discuss the variations of the electronic properties by changing several important parameters, such as the thickness of either InAs or Ga 1−x In x Sb layer and the alloy composition in Ga 1−x In x Sb separately. In the last part, in order to compare the eight-band k · p model, we recalculate the conduction bands of the ‘W’ structure using the one-band k · p model and then discuss the difference between the two results, showing that conduction bands are strongly coupled with valence bands in the narrow band gap structure. The in-plane energy dispersions, which illustrate the suppression of the Auger recombination process, are also obtained. (general)

  9. Metal-like Band Structures of Ultrathin Si {111} and {112} Surface Layers Revealed through Density Functional Theory Calculations.

    Science.gov (United States)

    Tan, Chih-Shan; Huang, Michael H

    2017-09-04

    Density functional theory calculations have been performed on Si (100), (110), (111), and (112) planes with tunable number of planes for evaluation of their band structures and density of states profiles. The purpose is to see whether silicon can exhibit facet-dependent properties derived from the presence of a thin surface layer having different band structures. No changes have been observed for single to multiple layers of Si (100) and (110) planes with a consistent band gap between the valence band and the conduction band. However, for 1, 2, 4, and 5 Si (111) and (112) planes, metal-like band structures were obtained with continuous density of states going from the valence band to the conduction band. For 3, 6, and more Si (111) planes, as well as 3 and 6 Si (112) planes, the same band structure as that seen for Si (100) and (110) planes has been obtained. Thus, beyond a layer thickness of five Si (111) planes at ≈1.6 nm, normal semiconductor behavior can be expected. The emergence of metal-like band structures for the Si (111) and (112) planes are related to variation in Si-Si bond length and bond distortion plus 3s and 3p orbital electron contributions in the band structure. This work predicts possession of facet-dependent electrical properties of silicon with consequences in FinFET transistor design. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  10. The use of bulk states to accelerate the band edge state calculation of a semiconductor quantum dot

    International Nuclear Information System (INIS)

    Voemel, Christof; Tomov, Stanimire Z.; Wang, Lin-Wang; Marques, Osni A.; Dongarra, Jack J.

    2007-01-01

    We present a new technique to accelerate the convergence of the folded spectrum method in empirical pseudopotential band edge state calculations for colloidal quantum dots. We use bulk band states of the materials constituent of the quantum dot to construct initial vectors and a preconditioner. We apply these to accelerate the convergence of the folded spectrum method for the interior states at the top of the valence and the bottom of the conduction band. For large CdSe quantum dots, the number of iteration steps until convergence decreases by about a factor of 4 compared to previous calculations

  11. Photon path length distributions for cloudy skies – oxygen A-Band measurements and model calculations

    Directory of Open Access Journals (Sweden)

    O. Funk

    Full Text Available This paper addresses the statistics underlying cloudy sky radiative transfer (RT by inspection of the distribution of the path lengths of solar photons. Recent studies indicate that this approach is promising, since it might reveal characteristics about the diffusion process underlying atmospheric radiative transfer (Pfeilsticker, 1999. Moreover, it uses an observable that is directly related to the atmospheric absorption and, therefore, of climatic relevance. However, these studies are based largely on the accuracy of the measurement of the photon path length distribution (PPD. This paper presents a refined analysis method based on high resolution spectroscopy of the oxygen A-band. The method is validated by Monte Carlo simulation atmospheric spectra. Additionally, a new method to measure the effective optical thickness of cloud layers, based on fitting the measured differential transmissions with a 1-dimensional (discrete ordinate RT model, is presented. These methods are applied to measurements conducted during the cloud radar inter-comparison campaign CLARE’98, which supplied detailed cloud structure information, required for the further analysis. For some exemplary cases, measured path length distributions and optical thicknesses are presented and backed by detailed RT model calculations. For all cases, reasonable PPDs can be retrieved and the effects of the vertical cloud structure are found. The inferred cloud optical thicknesses are in agreement with liquid water path measurements.

    Key words. Meteorology and atmospheric dynamics (radiative processes; instruments and techniques

  12. Photon path length distributions for cloudy skies – oxygen A-Band measurements and model calculations

    Directory of Open Access Journals (Sweden)

    O. Funk

    2003-03-01

    Full Text Available This paper addresses the statistics underlying cloudy sky radiative transfer (RT by inspection of the distribution of the path lengths of solar photons. Recent studies indicate that this approach is promising, since it might reveal characteristics about the diffusion process underlying atmospheric radiative transfer (Pfeilsticker, 1999. Moreover, it uses an observable that is directly related to the atmospheric absorption and, therefore, of climatic relevance. However, these studies are based largely on the accuracy of the measurement of the photon path length distribution (PPD. This paper presents a refined analysis method based on high resolution spectroscopy of the oxygen A-band. The method is validated by Monte Carlo simulation atmospheric spectra. Additionally, a new method to measure the effective optical thickness of cloud layers, based on fitting the measured differential transmissions with a 1-dimensional (discrete ordinate RT model, is presented. These methods are applied to measurements conducted during the cloud radar inter-comparison campaign CLARE’98, which supplied detailed cloud structure information, required for the further analysis. For some exemplary cases, measured path length distributions and optical thicknesses are presented and backed by detailed RT model calculations. For all cases, reasonable PPDs can be retrieved and the effects of the vertical cloud structure are found. The inferred cloud optical thicknesses are in agreement with liquid water path measurements. Key words. Meteorology and atmospheric dynamics (radiative processes; instruments and techniques

  13. Ab initio calculations of the concentration dependent band gap reduction in dilute nitrides

    Science.gov (United States)

    Rosenow, Phil; Bannow, Lars C.; Fischer, Eric W.; Stolz, Wolfgang; Volz, Kerstin; Koch, Stephan W.; Tonner, Ralf

    2018-02-01

    While being of persistent interest for the integration of lattice-matched laser devices with silicon circuits, the electronic structure of dilute nitride III/V-semiconductors has presented a challenge to ab initio computational approaches. The origin of the computational problems is the strong distortion exerted by the N atoms on most host materials. Here, these issues are resolved by combining density functional theory calculations based on the meta-GGA functional presented by Tran and Blaha (TB09) with a supercell approach for the dilute nitride Ga(NAs). Exploring the requirements posed to supercells, it is shown that the distortion field of a single N atom must be allowed to decrease so far that it does not overlap with its periodic images. This also prevents spurious electronic interactions between translational symmetric atoms, allowing us to compute band gaps in very good agreement with experimentally derived reference values. In addition to existing approaches, these results offer a promising ab initio avenue to the electronic structure of dilute nitride semiconductor compounds.

  14. First-principles energy band calculation for CaBi{sub 2}O{sub 4} with monoclinic structure

    Energy Technology Data Exchange (ETDEWEB)

    Nakamura, Hiroyuki; Ishii, Shin' ichirou [Integrated Arts and Science, Kitakyushu National College of Technology, 5-20-1 Shii, Kokuraminami-ku, Kitakyushu 802-0985 (Japan); Yamada, Kenji [Department of Materials Science and Chemical Engineering, Kitakyushu National College of Technology, 5-20-1 Shii, Kokuraminami-ku, Kitakyushu 802-0985 (Japan); Matsushima, Shigenori, E-mail: smatsu@kct.ac.jp [Department of Materials Science and Chemical Engineering, Kitakyushu National College of Technology, 5-20-1 Shii, Kokuraminami-ku, Kitakyushu 802-0985 (Japan); Arai, Masao [Computational Materials Science Center (CMSC), National Institute of Materials Science (NIMS), 1-1 Namiki, Tsukuba 305-0044 (Japan); Kobayashi, Kenkichiro [Department of Materials Science, Shizuoka University, 3-5-1 Johoku, Hamamatsu 432-8011 (Japan)

    2010-05-15

    The electronic structure of CaBi{sub 2}O{sub 4} is calculated by a GGA approach. The valence band maximum is approximately located at the {Gamma}-point or the Y-point and the conduction band minimum at the V-point. This means that CaBi{sub 2}O{sub 4} is an indirect energy gap material. The conduction band is composed of Bi 6p-O 2p interaction. On the other hand, the valence band can be divided into two energy regions ranging from -9.92 to -7.40 eV (lower valence band) and -4.69 to 0 eV (upper valence band). The former is mainly constructed from Bi 6s states interacting slightly with O 2s and 2p states, and the latter consists of O 2p states hybridizing with Bi 6s and 6p states. The states near the valence band maximum are strongly localized and the mobility of holes generated by band gap excitation is predicted to be fairly low.

  15. Band structure of the solid state - interpretation of the nature of the chemical bond in some transition metal compounds in terms of energy band structure calculations

    International Nuclear Information System (INIS)

    Neckel, A.; Schwarz, K.; Eibler, R.; Weinberger, P.; Rastl, P.

    1975-01-01

    The nature of chemical binding for some transition metal compounds (ScN, ScO, TiC, TiN, Tio, VC, VN, VO) with NaCl structure is discussed in terms of energy band structure calculations. The discussion is based on the wave functions and energy eigenvalues, as calculated by the 'Quasi self sonsistent APW method' as well as on the energy eigen values and eigen vectors resulting from the Slater-Koster LCAO-Tight binding interpolation scheme. The LCAO-TB l-like partial density of states can be used to analyse the valence bands. This analysis shows, that the deepest valence band has predominantly s-character. The following bands, which can be derived in essence from the atomic 2p states of the of the non metal are characterized not only by the partial p-like density of states but also by a substantial contribution from the d-like partial density of states, which is decreasing going from a particular Carbide to the corresponding Oxide. For the valence bands, which can be associated with the atomic 3d states of the metal, the density of states exhibits besides the partial d-density of states small contributions from the partial p-like density of states. The decomposition of the d-like partial density of states into an esub(g)-like and a tsub(2g)-like contribution is discussed. By analyzing the APW crystal wave functions the partial l-like charges inside each atomic sphere can be obtained. If the APW total charges within the atomic spheres are compared with the charges of a hypothetical crystal, which correspond to a superposition of the charge densities of the neutral atoms, a transfer of electrons from the metal to the non-metal sphere is found for all compounds under investigation. (orig.) [de

  16. Reformulated tight binding calculation for band discontinuity at CdTe/Hg xCd1-xTe heterointerfaces and their type I-type III transitions

    International Nuclear Information System (INIS)

    Ekpunobi, A.J.

    2005-01-01

    A recently reformulated tight binding method is used to calculate the valence band discontinuity at the CdTe/Hg x Cd 1-x Te interface in the s 2 p 2 configuration. The calculated valence band discontinuity of 0.31 eV at CdTe/HgTe interface is in good agreement with self-consistent calculation and accepted experimental value. Calculations were extended to alloy interfaces, which enabled the investigation of the band-offset problem at the transition point. Both valence band discontinuity ratio and conduction band discontinuity ratio show inflexions at the transition point

  17. Band gap calculations of the semiconductor BNxP1−x using modified Becke–Johnson approximation

    International Nuclear Information System (INIS)

    Benkraouda, M.; Amrane, N.

    2013-01-01

    Highlights: ► The Modified Becke–Johnson scheme gives a very accurate band gap. ► We have shown the invalidity of Vegard’s linear rule for BN x P 1−x . ► The band gap changes with alloy concentration are important in band gap engineering. - Abstract: In this work, the electronic properties of BN, BP and BN x P 1−x compounds have been investigated by means of first-principles density-functional total-energy calculation using the all-electron full potential linear augmented plane-wave method (FP-LAPW). The (FP-LAPW) method was used within the density functional theory (DFT) along with the Engel–Vosko and Becke–Johnson exchange correlation potential. The energy bands along high symmetry directions, the density of states and bowing distributions are calculated. The results have been discussed in terms of previously existing experimental and theoretical data, and comparisons with similar compounds have been made. Analysis of band structure suggests direct and pseudo-direct band gaps for both compounds.

  18. Analytical and Numerical Calculations of Two-Dimensional Dielectric Photonic Band Gap Structures and Cavities for Laser Acceleration

    CERN Document Server

    Samokhvalova, Ksenia R; Liang Qian, Bao

    2005-01-01

    Dielectric photonic band gap (PBG) structures have many promising applications in laser acceleration. For these applications, accurate determination of fundamental and high order band gaps is critical. We present the results of our recent work on analytical calculations of two-dimensional (2D) PBG structures in rectangular geometry. We compare the analytical results with computer simulation results from the MIT Photonic Band Gap Structure Simulator (PBGSS) code, and discuss the convergence of the computer simulation results to the analytical results. Using the accurate analytical results, we design a mode-selective 2D dielectric cylindrical PBG cavity with the first global band gap in the frequency range of 8.8812 THz to 9.2654 THz. In this frequency range, the TM01-like mode is shown to be well confined.

  19. Valence-band splitting energies in wurtzite InP nanowires: Photoluminescence spectroscopy and ab initio calculations

    Science.gov (United States)

    Gadret, E. G.; Dias, G. O.; Dacal, L. C. O.; de Lima, M. M., Jr.; Ruffo, C. V. R. S.; Iikawa, F.; Brasil, M. J. S. P.; Chiaramonte, T.; Cotta, M. A.; Tizei, L. H. G.; Ugarte, D.; Cantarero, A.

    2010-09-01

    We investigated experimentally and theoretically the valence-band structure of wurtzite InP nanowires. The wurtzite phase, which usually is not stable for III-V phosphide compounds, has been observed in InP nanowires. We present results on the electronic properties of these nanowires using the photoluminescence excitation technique. Spectra from an ensemble of nanowires show three clear absorption edges separated by 44 meV and 143 meV, respectively. The band edges are attributed to excitonic absorptions involving three distinct valence-bands labeled: A, B, and C. Theoretical results based on “ab initio” calculation gives corresponding valence-band energy separations of 50 meV and 200 meV, respectively, which are in good agreement with the experimental results.

  20. Improved cache performance in Monte Carlo transport calculations using energy banding

    Science.gov (United States)

    Siegel, A.; Smith, K.; Felker, K.; Romano, P.; Forget, B.; Beckman, P.

    2014-04-01

    We present an energy banding algorithm for Monte Carlo (MC) neutral particle transport simulations which depend on large cross section lookup tables. In MC codes, read-only cross section data tables are accessed frequently, exhibit poor locality, and are typically too much large to fit in fast memory. Thus, performance is often limited by long latencies to RAM, or by off-node communication latencies when the data footprint is very large and must be decomposed on a distributed memory machine. The proposed energy banding algorithm allows maximal temporal reuse of data in band sizes that can flexibly accommodate different architectural features. The energy banding algorithm is general and has a number of benefits compared to the traditional approach. In the present analysis we explore its potential to achieve improvements in time-to-solution on modern cache-based architectures.

  1. Anisotropic electronic band structure of intrinsic Si(110) studied by angle-resolved photoemission spectroscopy and first-principles calculations

    Science.gov (United States)

    Matsushita, Stephane Yu; Takayama, Akari; Kawamoto, Erina; Hu, Chunping; Hagiwara, Satoshi; Watanabe, Kazuyuki; Takahashi, Takashi; Suto, Shozo

    2017-09-01

    We have studied the electronic band structure of the hydrogen-terminated Si(110)-(1 ×1 ) [H:Si(110)-(1 ×1 )] surface using angle-resolved photoemission spectroscopy (ARPES) and first-principles calculations in the framework of density functional theory with local density approximation (LDA). The bulk-truncated H:Si(110)-(1 ×1 ) surface is a good template to investigate the electronic band structure of the intrinsic Si(110). In the ARPES spectra, seven bulk states and one surface state due to the H-H interaction are observed clearly. The four bulk states consisting of Si 3 px y orbitals exhibit anisotropic band dispersions along the high symmetric direction of Γ ¯-X ¯ and Γ ¯-X¯' directions, where one state shows one-dimensional character. The calculated band structures show a good agreement with the experimental results except the surface state. We discuss the exact nature of electronic band structures and the applicability of LDA. We have estimated the anisotropic effective masses of electrons and holes of Si(110) for device application.

  2. Effect of exact Coulomb-exchange calculations on band-head spectra of odd-proton nuclei

    Directory of Open Access Journals (Sweden)

    Koh Meng-Hock

    2017-01-01

    Full Text Available Previous calculations of band-head energy spectra of odd-mass heavy nuclei in the Hartree-Fock-plus-Bardeen-Cooper-Schrieffer (HF-BCS framework showed that the agreement with data is better for odd-neutron as compared to odd-proton nuclei. The reason for a poorer agreement with data for the latter have been ascribed to the possible usage of the Slater approximation in calculating the Coulomb-exchange term. In this work, we report the effect of exact Coulomb-exchange calculations on band-head energy spectra of two odd-proton nuclei (namely 237Np and 241Am as compared to the results obtained using the Slater approximation. We performed self-consistent blocking calculations while taking the breaking of time-reversal symmetry at the mean-field level into account due to the unpaired nucleon. The SkM* and SIII parametrizations of the Skyrme interaction have been employed to approximate the effective nucleon-nucleon interaction while a seniority force is used for the pairing channel. Contrary to what was expected, our preliminary results show no improvement on the band-head spectra as compared to data when the Coulomb-exchange term is calculated exactly.

  3. Application of the new LDA+GTB method for the band structure calculation of n-type cuprates

    International Nuclear Information System (INIS)

    Korshunov, M.M.; Ovchinnikov, S.G.; Gavrichkov, V.A.; Nekrasov, I.A.; Pchelkina, Z.V.; Anisimov, V.I.

    2006-01-01

    A novel hybrid scheme is proposed and applied for band structure calculations of undoped n-type cuprate Nd 2 CuO 4 . The ab initio LDA calculation is used to obtain single electron and Coulomb parameters of the multiband Hubbard-type model. In strong correlation regime the electronic structure within this model is calculated by the generalized tight-binding (GTB) method, that combines the exact diagonalization of the model Hamiltonian for a small cluster with perturbation treatment of the intercluster hopping and interactions. For Nd 2 CuO 4 , this scheme results in charge transfer insulator with value of the gap and band dispersion in agreement to the experimental data

  4. Renormalization of the quasiparticle band gap in doped two-dimensional materials from many-body calculations

    Science.gov (United States)

    Gao, Shiyuan; Yang, Li

    2017-10-01

    Doped free carriers can substantially renormalize electronic self-energy and quasiparticle band gaps of two-dimensional (2D) materials. However, it is still challenging to quantitatively calculate this many-electron effect, particularly at the low doping density that is most relevant to realistic experiments and devices. Here we develop a first-principles-based effective-mass model within the G W approximation and show a dramatic band-gap renormalization of a few hundred meV for typical 2D semiconductors. Moreover, we reveal the roles of different many-electron interactions: The Coulomb-hole contribution is dominant for low doping densities while the screened-exchange contribution is dominant for high doping densities. Three prototypical 2D materials are studied by this method: h -BN , Mo S2 , and black phosphorus, covering insulators to semiconductors. Especially, anisotropic black phosphorus exhibits a surprisingly large band-gap renormalization because of its smaller density-of-state that enhances the screened-exchange interactions. Our work demonstrates an efficient way to accurately calculate band-gap renormalization and provides quantitative understanding of doping-dependent many-electron physics of general 2D semiconductors.

  5. Time Dependent Density Functional Theory Calculations of Large Compact PAH Cations: Implications for the Diffuse Interstellar Bands

    Science.gov (United States)

    Weisman, Jennifer L.; Lee, Timothy J.; Salama, Farid; Gordon-Head, Martin; Kwak, Dochan (Technical Monitor)

    2002-01-01

    We investigate the electronic absorption spectra of several maximally pericondensed polycyclic aromatic hydrocarbon radical cations with time dependent density functional theory calculations. We find interesting trends in the vertical excitation energies and oscillator strengths for this series containing pyrene through circumcoronene, the largest species containing more than 50 carbon atoms. We discuss the implications of these new results for the size and structure distribution of the diffuse interstellar band carriers.

  6. Constrained Nudged Elastic Band calculation of the Peierls barrier with atomic relaxations

    Czech Academy of Sciences Publication Activity Database

    Gröger, Roman; Vitek, V.

    2012-01-01

    Roč. 20, č. 3 (2012), 035019 ISSN 0965-0393 R&D Projects: GA ČR GAP204/10/0255; GA MŠk(CZ) ED1.1.00/02.0068 Institutional research plan: CEZ:AV0Z20410507 Keywords : dislocation * Peierls barrier * Nudged Elastic Band Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 1.932, year: 2012

  7. Electron momentum density and band structure calculations of {alpha}- and {beta}-GeTe

    Energy Technology Data Exchange (ETDEWEB)

    Vadkhiya, Laxman [Department of Physics, University College of Science, M.L. Sukhadia University, Udaipur 313001, Rajasthan (India); Arora, Gunjan [Department of Physics, Techno India NJR Institute of Technology, Udaipur 313002, Rajasthan (India); Rathor, Ashish [Department of Physics, University College of Science, M.L. Sukhadia University, Udaipur 313001, 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)

    2011-12-15

    We have measured isotropic experimental Compton profile of {alpha}-GeTe by employing high energy (662 keV) {gamma}-radiation from a {sup 137}Cs isotope. To compare our experiment, we have also computed energy bands, density of states, electron momentum densities and Compton profiles of {alpha}- and {beta}-phases of GeTe using the linear combination of atomic orbitals method. The electron momentum density is found to play a major role in understanding the topology of bands in the vicinity of the Fermi level. It is seen that the density functional theory (DFT) with generalised gradient approximation is relatively in better agreement with the experiment than the local density approximation and hybrid Hartree-Fock/DFT. - Highlights: > Compton profile of {alpha}-GeTe using a 20 Ci {sup 137}Cs Compton spectrometer. > Compared experimental Compton data with density functional theory. > Reported energy bands and density of states of {alpha}- and {beta}-GeTe. > EVED profiles analysed to check the covalent character.

  8. Volume and surface photoemission from tungsten. I. Calculation of band structure and emission spectra

    DEFF Research Database (Denmark)

    Christensen, N. Egede; Feuerbacher, B.

    1974-01-01

    of photoemission spectra from W single crystals. The nondirect as well as the direct models for bulk photoemission processes are investigated. The emission from the three low-index surfaces (100), (110), and (111) exhibits strong dependence on direction and acceptance cone. According to the present band model...... there should essentially be no emission normal to the (110) face for photon energies between 9.4 and 10.6 eV. Experimental observation of emission in this gap, however, implies effects not included in the simple bulk models. In particular, effects arising from surface emission have been considered, i.......e., emission of those electrons which are excited in a single-step process from initial states near the surface to final states outside the crystal. The electrons that are emitted from the surface in directions perpendicular to the crystal planes carry information on the one-dimensional surface density...

  9. Tuning to the band gap by complex defects engineering: insights from hybrid functional calculations in CuInS2

    Science.gov (United States)

    Yang, Pei; Shi, Li-Jie; Zhang, Jian-Min; Liu, Gui-Bin; Yang, Shengyuan A.; Guo, Wei; Yao, Yugui

    2018-01-01

    Tuning band gaps of semiconductors in terms of defect control is essential for the optical and electronic properties of photon emission or photon harvesting devices. By using first-principles calculations, we study the stability condition of bulk CuInS2 and formation energies of point and complex defects in CuInS2 with hybrid exchange-correlation functionals. We find that at Cu-rich and In-poor conditions, 2Cui  +  CuIn is the main complex defect, while InCu  +  2VCu is the main complex defect at In-rich and Cu-poor conditions. Such stable complex defects provide the feasibility of tuning band gaps by varying the [Cu]/[In] molar ratios. These results present how the off-stoichiometry CuInS2 crystal structures, and electronic and optical properties can be optimized by tuning the [Cu]/[In] ratio and Fermi level, and highlight the importance of complex defects in achieving better photoelectric performance in CuInS2. Such band gap tuning in terms of complex defect engineering is a general approach and thus applicable to other photo-harvest or light-emission semiconductors.

  10. Polarization Dependent Bulk-sensitive Valence Band Photoemission Spectroscopy and Density Functional Theory Calculations: Part I. 3d Transition Metals

    Science.gov (United States)

    Ueda, Shigenori; Hamada, Ikutaro

    2017-12-01

    The X-ray polarization dependent valence band HAXPES spectra of 3d transition metals (TMs) of Ti-Zn were measured to investigate the orbital resolved electronic structures by utilizing that the fact the photoionization cross-section of the atomic orbitals strongly depends on the experimental geometry. We have calculated the HAXPES spectra, which correspond to the cross-section weighted densities of states (CSW-DOSs), where the DOSs were obtained by the density functional theory calculations, and we have determined the relative photoionization cross-sections of the 4s and 4p orbitals to the 3d orbital in the 3d TMs. The experimentally obtained bulk-sensitive 3d and 4s DOSs were good agreement with the calculated DOSs in Ti, V, Cr, and Cu. In contrast, the deviations between the experimental and calculated 3d DOSs for Mn, Fe, Co, Ni were found, suggesting that the electron correlation plays an important role in the electronic structures for these materials.

  11. Calculation of the band structure of GdCo2, GdRh2 e GdIr2 by the APW method

    International Nuclear Information System (INIS)

    Carvalho, J.A.B. de.

    1974-03-01

    The band structure of GdCo 2 , GdRh 2 , GdIr 2 has been calculated by the APW method. A histogram of the density of states is presented for each compound. The bands are transition-metal-like, with s-d hybridization near the Fermi level. The 5d character near the Fermi level increases as one goes from Co to Ir

  12. Calculated natural band offsets of all II endash VI and III endash V semiconductors: Chemical trends and the role of cation d orbitals

    International Nuclear Information System (INIS)

    Wei, S.; Zunger, A.

    1998-01-01

    Using first-principles all-electron band structure method, we have systematically calculated the natural band offsets ΔE v between all II endash VI and separately between III endash V semiconductor compounds. Fundamental regularities are uncovered: for common-cation systems ΔE v decreases when the cation atomic number increases, while for common-anion systems ΔE v decreases when the anion atomic number increases. We find that coupling between anion p and cation d states plays a decisive role in determining the absolute position of the valence band maximum and thus the observed chemical trends. copyright 1998 American Institute of Physics

  13. Calculation of wakefields in a 17 GHz beam-driven photonic band-gap accelerator structure

    Directory of Open Access Journals (Sweden)

    Min Hu

    2013-02-01

    Full Text Available We present the theoretical analysis and computer simulation of the wakefields in a 17 GHz photonic band-gap (PBG structure for accelerator applications. Using the commercial code CST Particle Studio, the fundamental accelerating mode and dipole modes are excited by passing an 18 MeV electron beam through a seven-cell traveling-wave PBG structure. The characteristics of the longitudinal and transverse wakefields, wake potential spectrum, dipole mode distribution, and their quality factors are calculated and analyzed theoretically. Unlike in conventional disk-loaded waveguide (DLW structures, three dipole modes (TM_{11}-like, TM_{12}-like, and TM_{13}-like are excited in the PBG structure with comparable initial amplitudes. These modes are separated by less than 4 GHz in frequency and are damped quickly due to low radiative Q factors. Simulations verify that a PBG structure provides wakefield damping relative to a DLW structure. Simulations were done with both single-bunch excitation to determine the frequency spectrum of the wakefields and multibunch excitation to compare to wakefield measurements taken at MIT using a 17 GHz bunch train. These simulation results will guide the design of next-generation high-gradient accelerator PBG structures.

  14. Electronic bands and excited states of III-V semiconductor polytypes with screened-exchange density functional calculations

    Energy Technology Data Exchange (ETDEWEB)

    Akiyama, Toru; Nakamura, Kohji; Ito, Tomonori [Department of Physics Engineering, Mie University, 1577 Kurima-Machiya, Tsu 514-8507 (Japan); Freeman, Arthur J. [Department of Physics and Astronomy, Northwestern University, Evanston, Illinois 60208 (United States)

    2014-03-31

    The electronic band structures and excited states of III-V semiconductors such as GaP, AlP, AlAs, and AlSb for various polytypes are determined employing the screened-exchange density functional calculations implemented in the full-potential linearized augmented plane-wave methods. We demonstrate that GaP and AlSb in the wurtzite (WZ) structure have direct gap while III-V semiconductors in the zinc blende, 4H, and 6H structures considered in this study exhibit an indirect gap. Furthermore, we find that inclusion of Al atoms less than 17% and 83% in the hexagonal Al{sub x}Ga{sub 1−x}P and Al{sub x}Ga{sub 1−x}As alloys, respectively, leads to a direct transition with a gap energy of ∼2.3 eV. The feasibility of III-V semiconductors with a direct gap in WZ structure offers a possible crystal structure engineering to tune the optical properties of semiconductor materials.

  15. Reformulated tight binding calculation for band discontinuity at CdTe/Hg {sub x}Cd{sub 1-x}Te heterointerfaces and their type I-type III transitions

    Energy Technology Data Exchange (ETDEWEB)

    Ekpunobi, A.J. [Department of Physics and Industrial Physics, Nnamdi Azikiwe University, P.M.B. 5025, Awka, Anambra State (Nigeria)

    2005-02-25

    A recently reformulated tight binding method is used to calculate the valence band discontinuity at the CdTe/Hg {sub x}Cd{sub 1-x}Te interface in the s{sup 2}p{sup 2} configuration. The calculated valence band discontinuity of 0.31 eV at CdTe/HgTe interface is in good agreement with self-consistent calculation and accepted experimental value. Calculations were extended to alloy interfaces, which enabled the investigation of the band-offset problem at the transition point. Both valence band discontinuity ratio and conduction band discontinuity ratio show inflexions at the transition point.

  16. Uniaxial stress influence on lattice, band gap and optical properties of n-type ZnO: first-principles calculations

    International Nuclear Information System (INIS)

    Yang Ping; Li Pei; Zhang Li-Qiang; Wang Xiao-Liang; Wang Huan; Song Xi-Fu; Xie Fang-Wei

    2012-01-01

    The lattice, the band gap and the optical properties of n-type ZnO under uniaxial stress are investigated by first-principles calculations. The results show that the lattice constants change linearly with stress. Band gaps are broadened linearly as the uniaxial compressive stress increases. The change of band gap for n-type ZnO comes mainly from the contribution of stress in the c-axis direction, and the reason for band gap of n-type ZnO changing with stress is also explained. The calculated results of optical properties reveal that the imaginary part of the dielectric function decreases with the increase of uniaxial compressive stress at low energy. However, when the energy is higher than 4.0 eV, the imaginary part of the dielectric function increases with the increase of stress and a blueshift appears. There are two peaks in the absorption spectrum in an energy range of 4.0–13.0 eV. The stress coefficient of the band gap of n-type ZnO is larger than that of pure ZnO, which supplies the theoretical reference value for the modulation of the band gap of doped ZnO. (condensed matter: structural, mechanical, and thermal properties)

  17. Calculation and fitting of potential energy and dipole moment surfaces for the water molecule: Fully ab initio determination of vibrational transition energies and band intensities

    International Nuclear Information System (INIS)

    Kedziora, G.S.; Shavitt, I.

    1997-01-01

    Potential energy and dipole moment surfaces for the water molecule have been generated by multireference singles-and-doubles configuration interaction calculations using a large basis set of the averaged-atomic-natural-orbital type and a six-orbital-six-electron complete-active-space reference space. The surfaces are suitable for modeling vibrational transitions up to about 11000cm -1 above the ground state. A truncated singular-value decomposition method has been used to fit the surfaces. This fitting method is numerically stable and is a useful tool for examining the effectiveness of various fitting function forms in reproducing the calculated surface points and in extrapolating beyond these points. The fitted surfaces have been used for variational calculations of the 30 lowest band origins and the corresponding band intensities for transitions from the ground vibrational state. With a few exceptions, the results compare well with other calculations and with experimental data. copyright 1997 American Institute of Physics

  18. Self-consistent calculations of energy band structure and thermomechanical properties of some transition metals and their refractory carbides by LMTO-ASA method

    International Nuclear Information System (INIS)

    Zhukov, V.P.; Yarlborg, T.; Gubanov, V.A.; Shvejkin, G.P.

    1985-01-01

    Self-consistent band structure calculations of V, Nb, VC, NbC, WC are carried out by the methods of LMTO and canonical Anderson zones with account for hybridization. The presence of an abnormally wide the 2pC-5dW-band and band of the 5d-states of tungsten below the Fermi level, predominantly, is found for WC. The crystal lattice constants, moduli of volume elasticity and sound velocities, Debye temperatures and melting temperatures are calculated. The results mainly correspond to the trends observed in the experiements. It is shown that a high VC elasticity is, basically, determined by hybridization of the metal s- and p-states with the carbon 2s- and 2p-states, while hybridization of the 5d-W- and 2pC-, 2sC-states makes the greatest contribution to the extreme elasticity

  19. Band-structure calculations of noble-gas and alkali halide solids using accurate Kohn-Sham potentials with self-interaction correction

    International Nuclear Information System (INIS)

    Li, Y.; Krieger, J.B.; Norman, M.R.; Iafrate, G.J.

    1991-01-01

    The optimized-effective-potential (OEP) method and a method developed recently by Krieger, Li, and Iafrate (KLI) are applied to the band-structure calculations of noble-gas and alkali halide solids employing the self-interaction-corrected (SIC) local-spin-density (LSD) approximation for the exchange-correlation energy functional. The resulting band gaps from both calculations are found to be in fair agreement with the experimental values. The discrepancies are typically within a few percent with results that are nearly the same as those of previously published orbital-dependent multipotential SIC calculations, whereas the LSD results underestimate the band gaps by as much as 40%. As in the LSD---and it is believed to be the case even for the exact Kohn-Sham potential---both the OEP and KLI predict valence-band widths which are narrower than those of experiment. In all cases, the KLI method yields essentially the same results as the OEP

  20. General procedure for the calculation of accurate defect excitation energies from DFT-1/2 band structures: The case of the NV- center in diamond

    Science.gov (United States)

    Lucatto, Bruno; Assali, Lucy V. C.; Pela, Ronaldo Rodrigues; Marques, Marcelo; Teles, Lara K.

    2017-08-01

    A major challenge in creating a quantum computer is to find a quantum system that can be used to implement the qubits. For this purpose, deep centers are prominent candidates, and ab initio calculations are one of the most important tools to theoretically study their properties. However, these calculations are highly involved, due to the large supercell needed, and the computational cost can be even larger when one goes beyond the Kohn-Sham scheme to correct the band gap problem and achieve good accuracy. In this work, we present a method that overcomes these problems and provides the optical transition energies as a difference of Kohn-Sham eigenvalues; even more, provides a complete and accurate band structure of the defects in a semiconductor. Despite the original motivations, the presented methodology is a general procedure, which can be used to systematically study the optical transitions between localized levels within the band gap of any system. The method is an extension of the low-cost and parameter-free DFT-1/2 approximate quasiparticle correction, and allows it to be applied in the study of complex defects. As a benchmark, we apply the method to the NV- center in diamond. The agreement with experiments is remarkable, with an accuracy of 0.1 eV. The band structure agrees with the expected qualitative features of this system, and thus provides a good intuitive physical picture by itself.

  1. Quasiparticle self-consistent GW calculations for PbS, PbSe, and PbTe: Band structure and pressure coefficients

    DEFF Research Database (Denmark)

    Svane, Axel; Christensen, Niels Egede; Cardona,, M.

    2010-01-01

    The electronic band structures of PbS, PbSe, and PbTe in the rocksalt structure are calculated with the quasiparticle self-consistent GW (QSGW) approach with spin-orbit coupling included. The semiconducting gaps and their deformation potentials as well as the effective masses are obtained. The GW...... approximation provides a correct description of the electronic structure around the gap, in contrast to the local-density approximation, which leads to inverted gaps in the lead chalcogenides. The QSGW calculations are in good quantitative agreement with experimental values of the gaps and masses. At moderate...... hole doping a complex filamental Fermi-surface structure develops with ensuing large density of states. The pressure-induced gap closure leads to linear (Dirac-type) band dispersions around the L point....

  2. Dielectric-dependent screened Hartree-Fock exchange potential and Slater-formula with Coulomb-hole interaction for energy band structure calculations.

    Science.gov (United States)

    Shimazaki, Tomomi; Nakajima, Takahito

    2014-09-21

    We previously reported a screened Hartree-Fock (HF) exchange potential for energy band structure calculations [T. Shimazaki and Y. Asai, J. Chem. Phys. 130, 164702 (2009); T. Shimazaki and Y. Asai, J. Chem. Phys. 132, 224105 (2010)]. In this paper, we discuss the Coulomb-hole (COH) interaction and screened Slater-formula and determine the energy band diagrams of several semiconductors, such as diamond, silicon, AlAs, AlP, GaAs, GaP, and InP, based on the screened HF exchange potential and Slater-formula with COH interaction, to demonstrate the adequacy of those theoretical concepts. The screened HF exchange potential and Slater-formula are derived from a simplified dielectric function and, therefore, include the dielectric constant in their expressions. We also present a self-consistent calculation technique to automatically determine the dielectric constant, which is incorporated into each self-consistent field step.

  3. The electronic band parameters calculated by the Kronig-Penney method for Cd1-xZnxS quantum dot superlattices

    International Nuclear Information System (INIS)

    Sakly, A.; Safta, N.; Mejri, H.; Lamine, A. Ben

    2009-01-01

    This work reports on a theoretical study of superlattices based on Cd 1-x Zn x S quantum dots embedded in an insulating material. We show, in particular, how this system can be assumed to a series of flattened cylindrical quantum dots with a finite barrier height at the boundary. In this paper, are also reviewed the approximations needed to calculate the band edges of the Cd 1-x Zn x S superlattices with use of the Kronig-Penney model. The electronic states and the electron effective masses of both Γ 1 - and Γ 2 -minibands have been computed as a function of zinc composition for different inter-quantum dot separations. As is found, the CdS system is appropriate to give rise a superlattice behavior for conduction electrons in a relatively large range of inter-sheet separations. An attempt to explain the electron band parameters calculated will be presented.

  4. HYBASE : HYperspectral BAnd SElection

    NARCIS (Netherlands)

    Schwering, P.B.W.; Bekman, H.H.P.T.; Seijen, H.H. van

    2009-01-01

    Band selection is essential in the design of multispectral sensor systems. This paper describes the TNO hyperspectral band selection tool HYBASE. It calculates the optimum band positions given the number of bands and the width of the spectral bands. HYBASE is used to assess the minimum number of

  5. Implementation of density functional theory method on object-oriented programming (C++) to calculate energy band structure using the projector augmented wave (PAW)

    Science.gov (United States)

    Alfianto, E.; Rusydi, F.; Aisyah, N. D.; Fadilla, R. N.; Dipojono, H. K.; Martoprawiro, M. A.

    2017-05-01

    This study implemented DFT method into the C++ programming language with object-oriented programming rules (expressive software). The use of expressive software results in getting a simple programming structure, which is similar to mathematical formula. This will facilitate the scientific community to develop the software. We validate our software by calculating the energy band structure of Silica, Carbon, and Germanium with FCC structure using the Projector Augmented Wave (PAW) method then compare the results to Quantum Espresso calculation’s results. This study shows that the accuracy of the software is 85% compared to Quantum Espresso.

  6. Electronic band structure calculations for GaxIn1−xASyP1−y alloys lattice matched to InP

    International Nuclear Information System (INIS)

    Bechiri, A; Benmakhlouf, F; Allouache, H; Bacha, S; Bouarissa, N

    2012-01-01

    A pseudopotential formalism coupled with the virtual crystal approximation are applied to study the effect of compositional disorder upon electronic band structure of cubic Ga x In 1−x As y P 1−y quarternary alloys lattice matched to InP. The effects of compositional variations are properly included in the calculations. Very good agreement is obtained between the calculated values and the available experimental data for the lattice–matched alloy to InP. The absorption at the fundamental optical gaps is found to be direct within a whole range of the y composition whatever the lattice-matching to the substrate of interest. The alloy system Ga x In 1−x As y P 1−y lattice matched to InP is suggested to be suitable for an efficient light emitting device (ELED) material.

  7. Using PWE/FE method to calculate the band structures of the semi-infinite beam-like PCs: Periodic in z-direction and finite in x–y plane

    International Nuclear Information System (INIS)

    Qian, Denghui; Shi, Zhiyu

    2017-01-01

    This paper couples the plane wave expansion (PWE) and finite element (FE) methods to calculate the band structures of the semi-infinite beam-like phononic crystals (PCs) with the infinite periodicity in z-direction and finiteness in x–y plane. Explicit matrix formulations are developed for the calculation of band structures. In order to illustrate the applicability and accuracy of the proposed coupled plane wave expansion and finite element (PWE/FE) method to beam-like PCs, several examples are displayed. At first, PWE/FE method is applied to calculate the band structures of the Pb/rubber beam-like PCs with circular and rectangular cross sections, respectively. Then, it is used to calculate the band structures of steel/epoxy and steel/aluminum beam-like PCs with the same geometric parameters. Last, the band structure of the three-component beam-like PC is also calculated by the proposed method. Moreover, all the results calculated by PWE/FE method are compared with those calculated by finite element (FE) method, and the corresponding results are in good agreement. - Highlights: • The concept of the semi-infinite beam-like phononic crystals (PCs) is proposed. • The PWE/FE method is proposed and formulized to calculate the band structures of the semi-infinite beam-like PCs. • The strong applicability and high accuracy of PWE/FE method are verified.

  8. Temperature dependence of band gaps and conformational disorder in PEDOT and its selenium and tellurium derivatives: Density functional calculations

    Science.gov (United States)

    Mirsakiyeva, Amina; Hugosson, Hâkan W.; Linares, Mathieu; Delin, Anna

    2017-10-01

    The conducting polymer poly(3,4-ethylenedioxythiophene), or PEDOT, is an attractive material for flexible electronics. We present combined molecular dynamics and quantum chemical calculations, based on density functional theory, of EDOT oligomers and isoelectronic selenium and tellurium derivatives (EDOS and EDOTe) to address the effect of temperature on the geometrical and electronic properties of these systems. With finite size scaling, we also extrapolate our results to the infinite polymers, i.e., PEDOT, PEDOS, and PEDOTe. Our computations indicate that the most favourable oligomer conformations at finite temperature are conformations around the flat trans-conformation and a non-flat conformation around 45° from the cis-conformation. Also, the dihedral stiffness increases with the atomic number of the heteroatom. We find excellent agreement with experimentally measured gaps for PEDOT and PEDOS. For PEDOT, the gap does not increase with temperature, whereas this is the case for its derivatives. The conformational disorder and the choice of the basis set both significantly affect the calculated gaps.

  9. HYBASE - HYperspectral BAnd SElection tool

    NARCIS (Netherlands)

    Schwering, P.B.W.; Bekman, H.H.P.T.; Seijen, H.H. van

    2008-01-01

    Band selection is essential in the design of multispectral sensor systems. This paper describes the TNO hyperspectral band selection tool HYBASE. It calculates the optimum band positions given the number of bands and the width of the spectral bands. HYBASE is used to calculate the minimum number of

  10. Consideration of the band-gap tunability of BaSi2 by alloying with Ca or Sr based on the electronic structure calculations

    International Nuclear Information System (INIS)

    Imai, Yoji; Watanabe, Akio

    2007-01-01

    The electronic structures and total energies of BaSi 2 -SrSi 2 and BaSi 2 -CaSi 2 systems have been calculated using the first-principle pseudopotential method to clarify the band gap tunability of BaSi 2 by alloying with Sr or Ca. From an energetic consideration of the compounds where all the Ba I sites or all the Ba II sites of the BaSi 2 lattice are preferentially replaced by Sr or Ca, it is expected that the Ba I site will be preferentially replaced by Sr rather than the Ba II sites. Compounds where all the Ba II sites are replaced by Sr or all the Ba II or all the Ba I sites are replaced by Ca are energetically unfavorable compared to the undissolved system of BaSi 2 and SrSi 2 or CaSi 2 . The effect of the addition of Sr or Ca into the BaSi 2 lattice on the gap value is different depending on the replaced sites of Ba. The replacement of Ba I site by Sr will broaden the band gap of BaSi 2 , which is consistent with the observed results

  11. Energy band structure calculations based on screened Hartree-Fock exchange method: Si, AlP, AlAs, GaP, and GaAs.

    Science.gov (United States)

    Shimazaki, Tomomi; Asai, Yoshihiro

    2010-06-14

    The screening effect on the Hartree-Fock (HF) exchange term plays a key role in the investigation of solid-state materials by first-principles electronic structure calculations. We recently proposed a novel screened HF exchange potential, in which the inverse of the dielectric constant represents the fraction of the HF exchange term incorporated into the potential. We demonstrated that this approach can be used to reproduce the energy band structure of diamond well [T. Shimazaki and Y. Asai, J. Chem. Phys. 130, 164702 (2009)]. In the present paper, we report that the screened HF exchange method is applicable to other semiconductors such as silicon, AlP, AlAs, GaP, and GaAs.

  12. Characterization of the Fermi surface of BEDT-TTF4[Hg2Cl6].PhCl by electronic band structure calculations

    International Nuclear Information System (INIS)

    Veiros, L.F.; Canadell, E.

    1994-01-01

    Tight-binding band structure calculations for the room temperature structure of BEDT-TTF 4 [Hg 2 Cl 6 ]-PhCl show the existence of closed electron and hole Fermi surfaces, in agreement with the 2D metallic conductivity of this salt. It is shown that these closed Fermi surfaces result from the hybridization of two hidden 1D Fermi surfaces. However, our study also shows that a transition associated with either a usual or a hidden nesting type mechanism is unlikely. This explains why this salt retains its metallic properties without any resistivity anomaly down to 1.3 K. Our study suggests that BEDT-TTF 4 [Hg 2 Cl 6 ]-PhCl is somewhat anisotropic 2D semimetal and should exhibit Shubnikov-de Haas oscillations corresponding to a cross-sectional area of approximately 13% of the first Brillouin zone. (orig.)

  13. Electron densities and chemical bonding in TiC, TiN and TiO derived from energy band calculations

    International Nuclear Information System (INIS)

    Blaha, P.

    1983-10-01

    It was the aim of this paper to describe the chemical bonding of TiC, TiN and TiO by means of energy bands and electron densities. Using the respective potentials we have calculated the bandstructure of a finer k-grid with the linearized APW method to obtain accurate densities of states (DOS). These DOS wer partitioned into local partial contributions and the metal d DOS were further decomposed into tsub(2g) and esub(g) symmetry components in order to additionally characterize bonding. The electron densities corresponding to the occupied valence states are obtained from the LAPW calculations. They provide further insight into characteristic trends in the series from TiC to TiO: around the nonmetal site the density shows increasing localisation; around the metal site the deviation from spherical symmetry changes from esub(g) to tsub(2g). Electron density plots of characteristic band states allow to describe different types of bonding occurring in these systems. For TiC and TiN recent measurements of the electron densities exist for samples of TiCsub(0.94) and TiNsub(0.99), where defects cause static displacements of the Ti atoms. If this effect can be compensated by an atomic model one hopefully can extrapolate to stoichiometric composition. This procedure allows a comparison with structure factors derived from theoretical electron densities. The agreement for TiN is very good. For TiC the extrapolated data agree in terms of the deviations from spherical symmetry near the Ti site with the LAPW data, but the densities around both atoms are more localized than in theory. An explanation could be: a) the defects affect the electronic structure in TiCsub(0.94) with respect to TiCsub(1.0): b) the applied atomic model does not properly extrapolate to stoichiometry, because parameters of this model correlate or become unphysical. (Author)

  14. Spectral characterization, optical band gap calculations and DNA binding of some binuclear Schiff-base metal complexes derived from 2-amino-ethanoic acid and acetylacetone

    Science.gov (United States)

    Hussien, Mostafa A.; Nawar, Nagwa; Radwan, Fatima M.; Hosny, Nasser Mohammed

    2015-01-01

    Bi-nuclear metal complexes derived from the reaction of Cu(II), Co(II), Ni(II) and Zn(II) acetates with the Schiff-base ligand (H2L) resulted from the condensation of 2-amino-ethanoic acid (glycine) and acetylacetone have been synthesized and characterized by elemental analyses, Raman spectra, FT-IR, ES-MS, UV-Vis., 1H NMR, ESR, thermal analyses (TG, DTG and DTA) and magnetic measurements. The results showed that, the Schiff base ligand can bind two metal ions in the same time. It coordinates to the first metal ion as mono-negative bi-dentate through azomethine nitrogen and enolic carbonyl after deprotonation. At the same time, it binds to the second metal ion via carboxylate oxygen after deprotonation. The thermodynamic parameters E∗, ΔH∗, ΔG∗ and ΔS∗ have been calculated by Coats-Redfern (CR) and Horowitz-Metzger (HM) methods. The optical band gaps of the isolated complexes have been calculated from absorption spectra and the results indicated semi-conducting nature of the investigated complexes. The interactions between the copper (II) complex and calf thymus DNA (CT-DNA) have been studied by UV spectra. The results confirm that the Cu(II) complex binds to CT-DNA.

  15. The band 12 issue in the electron momentum spectra of norbornane: a comparison with additional Green's Function calculations and ultraviolet photoemission measurements.

    Science.gov (United States)

    Knippenberg, S; Deleuze, M S; Cleij, T J; François, J-P; Cederbaum, L S; Eland, J H D

    2005-05-19

    In continuation of a recent study of the electronic structure of norbornane [J. Chem. Phys., 2004, 121, 10525] by means of electron momentum spectroscopy (EMS), we present Green's Function calculations of the ionization spectrum of this compound at the ADC(3) level using basis sets of varying quality, along with accurate evaluations at the CCSD(T) level of the vertical (26.5 eV) and adiabatic (22.1 eV) double ionization thresholds under C(2v) symmetry. The obtained results are compared with newly recorded ultraviolet photoemission spectra (UPS), up to binding energies of 40 eV. The theoretical predictions are entirely consistent with experiment and indicate that, in a vertical depiction of ionization, shake-up states at binding energies larger than approximately 26.5 eV tend to decay via emission of a second electron in the continuum. A band of s-type symmetry that has been previously seen at approximately 25 eV in the electron impact ionization spectra of norbornane is entirely missing in the UPS measurements and theoretical ADC(3) spectra. With regard to these results and to the time scales characterizing electron-electron interactions in EMS (10(-17) s) as compared with that (10(-13) s) of photon-electron interactions in UPS, and considering the p-type symmetry of the electron momentum distributions for the nearest 1b(1) and 1b(2) orbitals, this additional band can certainly not be due to adiabatic double ionization processes starting from the ground electronic state of norbornane, or to exceptionally strong vibronic coupling interactions between cationic states derived from ionization of the latter orbitals. It is therefore tentatively ascribed to autoionization processes via electronically excited and possibly dissociating states.

  16. Hybrid-DFT  +  V w method for band structure calculation of semiconducting transition metal compounds: the case of cerium dioxide

    Science.gov (United States)

    Ivády, Viktor; Gali, Adam; Abrikosov, Igor A.

    2017-11-01

    Hybrid functionals’ non-local exchange-correlation potential contains a derivative discontinuity that improves on standard semi-local density functional theory (DFT) band gaps. Moreover, by careful parameterization, hybrid functionals can provide self-interaction reduced description of selected states. On the other hand, the uniform description of all the electronic states of a given system is a known drawback of these functionals that causes varying accuracy in the description of states with different degrees of localization. This limitation can be remedied by the orbital dependent exact exchange extension of hybrid functionals; the hybrid-DFT  +  V w method (Ivády et al 2014 Phys. Rev. B 90 035146). Based on the analogy of quasi-particle equations and hybrid-DFT single particle equations, here we demonstrate that parameters of hybrid-DFT  +  V w functional can be determined from approximate theoretical quasi-particle spectra without any fitting to experiment. The proposed method is illustrated on the charge self-consistent electronic structure calculation for cerium dioxide where itinerant valence states interact with well-localized 4f atomic like states, making this system challenging for conventional methods, either hybrid-DFT or LDA  +  U, and therefore allowing for a demonstration of the advantages of the proposed scheme.

  17. Hybrid-DFT  +  Vwmethod for band structure calculation of semiconducting transition metal compounds: the case of cerium dioxide.

    Science.gov (United States)

    Ivády, Viktor; Gali, Adam; Abrikosov, Igor A

    2017-11-15

    Hybrid functionals' non-local exchange-correlation potential contains a derivative discontinuity that improves on standard semi-local density functional theory (DFT) band gaps. Moreover, by careful parameterization, hybrid functionals can provide self-interaction reduced description of selected states. On the other hand, the uniform description of all the electronic states of a given system is a known drawback of these functionals that causes varying accuracy in the description of states with different degrees of localization. This limitation can be remedied by the orbital dependent exact exchange extension of hybrid functionals; the hybrid-DFT  +  V w method (Ivády et al 2014 Phys. Rev. B 90 035146). Based on the analogy of quasi-particle equations and hybrid-DFT single particle equations, here we demonstrate that parameters of hybrid-DFT  +  V w functional can be determined from approximate theoretical quasi-particle spectra without any fitting to experiment. The proposed method is illustrated on the charge self-consistent electronic structure calculation for cerium dioxide where itinerant valence states interact with well-localized 4f atomic like states, making this system challenging for conventional methods, either hybrid-DFT or LDA  +  U, and therefore allowing for a demonstration of the advantages of the proposed scheme.

  18. Effects of strain and quantum confinement in optically pumped nuclear magnetic resonance in GaAs: Interpretation guided by spin-dependent band structure calculations

    Science.gov (United States)

    Wood, R. M.; Saha, D.; McCarthy, L. A.; Tokarski, J. T.; Sanders, G. D.; Kuhns, P. L.; McGill, S. A.; Reyes, A. P.; Reno, J. L.; Stanton, C. J.; Bowers, C. R.

    2014-10-01

    A combined experimental-theoretical study of optically pumped nuclear magnetic resonance (OPNMR) has been performed in a GaAs /A l0.1G a0.9As quantum well film epoxy bonded to a Si substrate with thermally induced biaxial strain. The photon energy dependence of the Ga OPNMR signal was recorded at magnetic fields of 4.9 and 9.4 T at a temperature of 4.8-5.4 K. The data were compared to the nuclear spin polarization calculated from the electronic structure and differential absorption to spin-up and spin-down states of the electron conduction band using a modified k .p model based on the Pidgeon-Brown model. Comparison of theory with experiment facilitated the assignment of features in the OPNMR energy dependence to specific interband Landau level transitions. The results provide insight into how effects of strain and quantum confinement are manifested in optical nuclear polarization in semiconductors.

  19. Use of EO-1 Hyperion data to calculate spectral band adjustment factors (SBAF) between the L7 ETM+ and Terra MODIS sensors

    Science.gov (United States)

    Chander, Gyanesh; Mishra, N.; Helder, Dennis L.; Aaron, David; Choi, T.; Angal, A.; Xiong, X.

    2010-01-01

    Different applications and technology developments in Earth observations necessarily require different spectral coverage. Thus, even for the spectral bands designed to look at the same region of the electromagnetic spectrum, the relative spectral responses (RSR) of different sensors may be different. In this study, spectral band adjustment factors (SBAF) are derived using hyperspectral Earth Observing-1 (EO-1) Hyperion measurements to adjust for the spectral band differences between the Landsat 7 (L7) Enhanced Thematic Mapper Plus (ETM+) and the Terra Moderate Resolution Imaging Spectroradiometer (MODIS) top-of-atmosphere (TOA) reflectance measurements from 2000 to 2009 over the pseudo-invariant Libya 4 reference standard test site.

  20. Photonic band structure computations.

    Science.gov (United States)

    Hermann, D; Frank, M; Busch, K; Wolfle, P

    2001-01-29

    We introduce a novel algorithm for band structure computations based on multigrid methods. In addition, we demonstrate how the results of these band structure calculations may be used to compute group velocities and effective photon masses. The results are of direct relevance to studies of pulse propagation in such materials.

  1. Pinpointing Gap Minima in Ba(Fe0:94Co0:06)2 via Band Structure Calculations and Electronic Raman Scattering

    Science.gov (United States)

    2010-08-03

    structure for the Fe-pnictide superconductors is still rather rudimentary, with several conflicting reports of either nodes, deep gap minima, or fully...2. PACS numbers: 74.25.nd,74.70.Xa,74.20.Pq,71.15.Mb Since the discovery of high temperature superconductivity in the iron pnictides, identifying the...a substantial interband contribution deriving largely from these same bands. These results support the conjecture based on symmetry in Ref. 6 that

  2. Poly(aryl-ether-ether-ketone) as a Possible Metalized Film Capacitor Dielectric: Accurate Description of the Band Gap Through Ab Initio Calculation

    Science.gov (United States)

    2014-12-01

    Poly(aryl-ether-ether- ketone ) as a Possible Metalized Film Capacitor Dielectric: Accurate Description of the Band Gap Through Ab Initio...the originator. Army Research Laboratory Adelphi, MD 20783-1138 ARL-TR-7160 December 2014 Poly(aryl-ether-ether- ketone ) as a...REPORT DATE (DD-MM-YYYY) December 2014 2. REPORT TYPE Final 3. DATES COVERED (From - To) 4. TITLE AND SUBTITLE Poly(aryl-ether-ether- ketone ) as

  3. Electronic structures and band gaps of chains and sheets based on phenylacetylene units

    International Nuclear Information System (INIS)

    Kondo, Masakazu; Nozaki, Daijiro; Tachibana, Masamitsu; Yumura, Takashi; Yoshizawa, Kazunari

    2005-01-01

    We investigate the electronic structures of polymers composed of π-conjugated phenylacetylene (PA) units, m-PA-based and p-PA-based wires, at the extended Hueckel level of theory. It is demonstrated that these conjugated systems should have a variety of electric conductance. All of the one-dimensional (1D) chains and the two-dimensional (2D) sheet based on the m-PA unit are insulators with large band gaps of 2.56 eV because there is no effective orbital interaction with neighboring chains. On the other hand, p-PA-based 1D chains have relatively small band gaps that decrease with an increase in chain width (1.17-1.74 eV) and are semiconductive. The p-PA-based sheet called 'graphyne', a 2D-limit of the p-PA-based 1D chains, shows a small band gap of 0.89 eV. The variety of band electronic structures is discussed in terms of frontier crystal orbitals

  4. Real-structure effects: Band gaps of Mg_xZn_{1-x}O, Cd_xZn_{1-x}O, and n-type ZnO from ab-initio calculations

    Energy Technology Data Exchange (ETDEWEB)

    Schleife, A; Bechstedt, F

    2012-02-15

    Many-body perturbation theory is applied to compute the quasiparticle electronic structures and the optical-absorption spectra (including excitonic effects) for several transparent conducting oxides. We discuss HSE+G{sub 0}W{sub 0} results for band structures, fundamental band gaps, and effective electron masses of MgO, ZnO, CdO, SnO{sub 2}, SnO, In{sub 2}O{sub 3}, and SiO{sub 2}. The Bethe-Salpeter equation is solved to account for excitonic effects in the calculation of the frequency-dependent absorption coefficients. We show that the HSE+G{sub 0}W{sub 0} approach and the solution of the Bethe-Salpeter equation are very well-suited to describe the electronic structure and the optical properties of various transparent conducting oxides in good agreement with experiment.

  5. First-principles energy band calculation of Ruddlesden–Popper compound Sr{sub 3}Sn{sub 2}O{sub 7} using modified Becke–Johnson exchange potential

    Energy Technology Data Exchange (ETDEWEB)

    Kamimura, Sunao, E-mail: kamimura-sunao@che.kyutech.ac.jp [Department of Applied Chemistry, Faculty of Engineering, Kyushu Institute of Technology, 1-1 Sensuicho, Tobata, Kitakyushu, Fukuoka 804-8550 (Japan); National Institute of Advanced Industrial Science and Technology (AIST), 807-1 Shuku-machi, Tosu, Saga 841-0052 (Japan); Department of Molecular and Material Sciences, Interdisciplinary Graduate School of Engineering Science, Kyushu University, 6-1 Kasuga Kouen, Kasuga, Fukuoka 816-8580 Japan (Japan); Obukuro, Yuki [Interdisciplinary Graduate School of Agriculture and Engineering, University of Miyazaki, 1-1 Gakuenkibanadai-nishi, Miyazaki 889-2192 (Japan); Matsushima, Shigenori, E-mail: smatsu@kct.ac.jp [Department of Creative Engineering, National Institute of Technology, Kitakyushu College, 5-20-1 Shii, Kokuraminami-ku, Kitakyushu, Fukuoka 802-0985 (Japan); Nakamura, Hiroyuki [Department of Creative Engineering, National Institute of Technology, Kitakyushu College, 5-20-1 Shii, Kokuraminami-ku, Kitakyushu, Fukuoka 802-0985 (Japan); Arai, Masao [Computational Materials Science Unit (CMSU), National Institute for Materials Science (NIMS), 1-1 Namiki, Tsukuba 305-0044 (Japan); Xu, Chao-Nan, E-mail: cn-xu@aist.go.jp [National Institute of Advanced Industrial Science and Technology (AIST), 807-1 Shuku-machi, Tosu, Saga 841-0052 (Japan); Department of Molecular and Material Sciences, Interdisciplinary Graduate School of Engineering Science, Kyushu University, 6-1 Kasuga Kouen, Kasuga, Fukuoka 816-8580 Japan (Japan); International Institute for Carbon Neutral Energy Research (WPI-I2CNER), Kyushu University, 744 Motooka, Nishi-ku, Fukuoka 819-0395 (Japan)

    2015-12-15

    The electronic structure of Sr{sub 3}Sn{sub 2}O{sub 7} is evaluated by the scalar-relativistic full potential linearized augmented plane wave (FLAPW+lo) method using the modified Becke–Johnson potential (Tran–Blaha potential) combined with the local density approximation correlation (MBJ–LDA). The fundamental gap between the valence band (VB) and conduction band (CB) is estimated to be 3.96 eV, which is close to the experimental value. Sn 5s states and Sr 4d states are predominant in the lower and upper CB, respectively. On the other hand, the lower VB is mainly composed of Sn 5s, 5p, and O 2p states, while the upper VB mainly consists of O 2p states. These features of the DOS are well reflected by the optical transition between the upper VB and lower CB, as seen in the energy dependence of the dielectric function. Furthermore, the absorption coefficient estimated from the MBJ–LDA is similar to the experimental result. - Graphical abstract: Calculated energy band structure along the symmetry lines of the first BZ of Sr{sub 3}Sn{sub 2}O{sub 7} crystal obtained using the MBJ potential. - Highlights: • Electronic structure of Sr{sub 3}Sn{sub 2}O{sub 7} is calculated on the basis of MBJ–LDA method for the first time. • Band gap of Sr{sub 3}Sn{sub 2}O{sub 7} is determined accurately on the basis of MBJ–LDA method. • The experimental absorption spectrum of Sr{sub 3}Sn{sub 2}O{sub 7} produced by MBJ–LDA is more accurate than that obtained by GGA method.

  6. Efficient many-body calculations for two-dimensional materials using exact limits for the screened potential: Band gaps of MoS2, h-BN, and phosphorene

    DEFF Research Database (Denmark)

    Rasmussen, Filip Anselm; Schmidt, Per Simmendefeldt; Winther, Kirsten Trøstrup

    2016-01-01

    Calculating the quasiparticle (QP) band structure of two-dimensional (2D) materials within the GW self-energy approximation has proven to be a rather demanding computational task. The main reason is the strong q dependence of the 2D dielectric function around q = 0 that calls for a much denser sa...... gap of the three prototypical 2D semiconductors, MoS2, h-BN, and phosphorene, including the effect of self-consistency at the GW0 level. The method is implemented in the open source code GPAW....

  7. Lattice dynamics, phase transition, and tunable fundamental band gap of photovoltaic (K,Ba)(Ni,Nb)O3 -δ ceramics from spectral measurements and first-principles calculations

    Science.gov (United States)

    Li, Chuanqian; Wang, Fang; Sun, Yuyun; Jiang, Kai; Gong, Shijing; Hu, Zhigao; Zhou, Zhiyong; Dong, Xianlin; Chu, Junhao

    2018-03-01

    Ferroelectrics have long been recognized as one of the candidate class of materials for applications in photovoltaic devices. Recently, ferroelectric perovskite (K,Ba) (Ni,Nb) O3 -δ has been successfully synthesized and demonstrated to have a near-optimal band gap (1.39 eV), exhibiting good photovoltaic performance. However, the connection between the structural order-disorder transformation, electronic structure, bulk photovoltaic, and photocatalytic properties remains not well understood. Here, we investigate the phase transition evolutions of lead-free [KNbO3]1-x[BaNi1/2Nb1/2O3 -δ] x (KBNNO x , x =0 -0.5 ) ceramics via x-ray diffraction (XRD), Raman scattering, and computational evidences. The lattice dynamics and the origin of the successive rhombohedral→orthorhombic→tetragonal→cubic phase transitions have been systemically explored based on temperature-dependent XRD peak positions and phonon modes under different geometries. Moreover, the differences in the phase transition temperature and interior structure between the solid solution x =0.2 and the end member x =0 highlight local and nonlocal characteristics, which are helpful for understanding the photovoltaic mechanisms. Additionally, the robust photocatalytic decoloration effect on methylene blue can further confirm the photon-generated carrier behavior in the partly structural disordered orthorhombic phase. This identification of structural phases, combined with the ability to perform photocatalytic decoloration, give some insights on promising oxide applications as semiconducting ferroelectric absorbers and carrier-separating layers in photocatalytic or photovoltaic devices.

  8. Theoretical band alignment in an intermediate band chalcopyrite based material

    Science.gov (United States)

    Castellanos Águila, J. E.; Palacios, P.; Conesa, J. C.; Arriaga, J.; Wahnón, P.

    2017-12-01

    Band alignment is key to enhance the performance of heterojunction for chalcopyrite thin film solar cells. In this paper we report ab initio calculations of the electronic structures of CuGaS2:Cr with various Cr compositions, CuAlSe2 and ZnSe and the band alignment between their interfaces. We use density functional theory and the more accurate self-consistent GW scheme to obtain improved bulk band-gaps and band offsets. Band alignments of the interfacial region for CuGaS2:Cr/CuAlSe2 and CuGaS2:Cr/ZnSe systems were aligned with respect of an average electrostatic potential. Our results are in good agreement with experimental values for the bulk band-gaps. These theoretical band alignments show a characteristic staggered band alignment for the design of heterojunction devices in photovoltaic applications.

  9. Synthesis, DFT band structure calculations, optical and photoelectrical characterizations of the novel 5-hydroxy-4-methoxy-7-oxo-7H-furo[3,2-g]chromene-6-carbonitrile (HMOFCC)

    Science.gov (United States)

    Ibrahim, Magdy A.; Halim, Shimaa Abdel; Roushdy, N.; Farag, A. A. M.; El-Gohary, Nasser M.

    2017-11-01

    Reaction of 4-methoxy-5-oxo-5H-furo[3,2-g]chromene-6-carboxaldehyde (1) with hydroxylamine hydrochloride resulted in ring transformation producing the novel 5-hydroxy-4-methoxy-7-oxo-7H-furo[3,2-g]chromene-6-carbonitrile (HMOFCC). The structure was deduced based on its correct elemental analysis and spectral data (IR, 1H NMR, 13C NMR and mass spectra). The geometries of the HMOFCC were completely optimized by means of DFT-B3LYP/6-311++G (d,p) theoretical level. The ground state properties such as; total energy, the energy of HOMO and LUMO and Mulliken atomic charges were also determined. In addition, the two solvents; polar (methanol) and nonpolar (dioxane) were utilized to extract the electronic absorption spectra. The assignment of the detected bands was discussed by TD-DFT calculations. A cauliflower-like, as well as, needle-like leaves morphologies were observed using scanning electron microscope images. Two direct optical band gaps were extracted from the photon energy dependence of absorption coefficient at the band edges and found to be 1.16 and 2.56 eV. A characteristic emission peak of photoluminescence spectrum was observed and shifted depending on the solvent type. A remarkable rectification characteristic of HMOFCC/p-Si heterojunction confirms the diode-like behavior. The main important parameters like series resistance, shunt resistance and reverse saturation current show illumination dependence under influence of the illumination intensity range 20-100 mW/cm2. The heterojunction based HMOFCC showed phototransient properties under various illumination intensities which give the recommendation for the studied heterojunction in the field of optoelectronic device application.

  10. Chemically induced compaction bands in geomaterials

    Science.gov (United States)

    Stefanou, Ioannis; Sulem, Jean

    2013-04-01

    -sensitive Dilatant Materials." Journal of the Mechanics and Physics of Solids 23.6 (1975): 371-394. [2] I. Vardoulakis and J. Sulem: Bifurcation analysis in geomechanics. Blackie. 1995. [3] J.W. Rudnicki, "Conditions for Compaction and Shear Bands in a Transversely Isotropic Material." International Journal of Solids and Structures 39.13-14 (2002): 3741-3756. [4] L.-B. Hu and T. Hueckel. "Coupled Chemo-mechanics of Intergranular Contact: Toward a Three-scale Model." Computers and Geotechnics 34.4 (2007): 306-327. [5] R. Nova, R. Castellanza, and C. Tamagnini. "A Constitutive Model for Bonded Geomaterials Subject to Mechanical And/or Chemical Degradation." International Journal for Numerical and Analytical Methods in Geomechanics 27.9 (2003): 705-732. [6] J.D. Rimstidt and H.L. Barnes. "The Kinetics of Silica-water Reactions." Geochimica et Cosmochimica Acta 44.11 (1980): 1683-1699. [7] P.V. Lade, J.A. Yamamuro and P.A. Bopp "Significance of Particle Crushing in Granular Materials." Journal of Geotechnical Engineering, 122.4 (1996): 309-316.

  11. High-energy band structure of gold

    DEFF Research Database (Denmark)

    Christensen, N. Egede

    1976-01-01

    The band structure of gold for energies far above the Fermi level has been calculated using the relativistic augmented-plane-wave method. The calculated f-band edge (Γ6-) lies 15.6 eV above the Fermi level is agreement with recent photoemission work. The band model is applied to interpret...

  12. Photonic band gap materials

    Science.gov (United States)

    Cassagne, D.

    Photonic band gap materials Photonic band gap materials are periodic dielectric structures that control the propagation of electromagnetic waves. We describe the plane wave method, which allows to calculate the band structures of photonic crystals. By symmetry analysis and a perturbative approach, we predict the appearance of the low energy photonic band gaps of hexagonal structures. We propose new two-dimensional structures called graphite and boron nitride. Using a transfer matrix method, we calculate the transmission of the graphite structure and we show the crucial role of the coupling with external modes. We study the appearance of allowed modes in the photonic band gap by the introduction of localized defects in the periodicity. Finally, we discuss the properties of opals formed by self-organized silica microspheres, which are very promising for the fabrication of three-dimensional photonic crystals. Les matériaux à bandes interdites photoniques sont des structures diélectriques périodiques qui contrôlent la propagation des ondes électromagnétiques. Nous décrivons la méthode des ondes planes qui permet de calculer les structures de bandes des cristaux photoniques. Par une analyse de la symétrie et une approche perturbative, nous précisons les conditions d'existence des bandes interdites de basse énergie. Nous proposons de nouvelles structures bidimensionnelles appelées graphite et nitrure de bore. Grâce à une méthode de matrices de transfert, nous calculons la transmission de la structure graphite et nous mettons en évidence le rôle fondamental du couplage avec les modes extérieurs. Nous étudions l'apparition de modes permis dans la bande interdite grâce à l'introduction de défauts dans la périodicité. Enfin, nous discutons les propriétés des opales constituées de micro-billes de silice auto-organisées, qui sont très prometteuses pour la fabrication de cristaux photoniques tridimensionnels.

  13. SINGLE-BAND, TRIPLE-BAND, OR MULTIPLE-BAND HUBBARD MODELS

    NARCIS (Netherlands)

    ESKES, H; SAWATZKY, GA

    1991-01-01

    The relevance of different models, such as the one-band t-J model and the three-band Emery model, as a realistic description of the electronic structure of high-T(c) materials is discussed. Starting from a multiband approach using cluster calculations and an impurity approach, the following

  14. Calculation of attenuation by rain using the DAH model and diameter of antennas for the Ka Band in Mexico; Calculo de atenuacion por lluvia usando el modelo DAH y diametro de antena para Banda Ka en Mexico

    Energy Technology Data Exchange (ETDEWEB)

    Landeros-Ayala, S.; Neri-Vela, R; Cruz-Sanchez, H.; Hernandez-Bautista, H. [Universidad Nacional Autonoma de Mexico, Mexico, D.F. (Mexico)

    2002-03-01

    In the last years, the peak in the demand of satellite communication service has caused the saturation in the use of the frequencies corresponding to the band, Cand Ku. Due to this, the engineers have looked for viable alternatives, in order to satisfy the current requisition, as well as the future demand, for which a considerable increment is expected. One of these alternatives is the use of the Ka Band (20Hz/30Hz), that is why the importance of studying the propagation effects that are experienced at these frequencies, especially the attenuation effect by rain, as in this case, where it is significant. The present article has the purpose to describe the use of the Modelo DAH (whose authors are Asoka Dissanayake, Jeremy Allnutt and Fatim Haidara), mixed with the global maps of distribution of rain by Crane, for the calculation of the attenuation by rain in satellite communication systems operated in the Ka Band. Besides, antenna diameters for the systems of communications in Ka Band in different locations of the Mexican Republic, using for it the attenuation margins for rain obtained through the Modelo DAH, and using as references the characteristics of the ANIK F2 satellite and a terrestrial station VSAT, are proposed. [Spanish] En los ultimos anos, el auge en la demanda de servicios de comunicacion por satelite ha provocado la saturacion en los uso de la frecuencia correspondientes a las bandas C y Ku. Debido a esta razon, se han buscado alternativas viables para poder satisfacer la demanda actual, asi como la demanda futura, para la cual se espera un incremento considerable. Una de estas alternativas es el uso de Banda Ka (20Hz/30Hz), de ahi la importancia del estudio sobre los efectos de programacion que se experimentan a esta frecuencia, en especial, el efecto de atencion por lluvias, ya que sen este caso resulta ser significativa. El presente articulo tiene como finalidad describir el uso del Modelo DAH (cuyos autores son Asoka Dissanayake, Jeremy Allnutt y

  15. Intensity formulas for triplet bands

    Science.gov (United States)

    Budo, A.

    1982-01-01

    Previous work in this area is surveyed and the mathematics involved in determining the quantitative intensity measurements in triplet bands is presented. Explicit expressions for the intensity distribution in the branches of the 3 Sigma-3 Pi and 1 Sigma-3Pi bands valid for all values of the coupling constant Y of the 3 Pi terms are given. The intensity distribution calculated according to the formulas given is compared with measurements of PH, 3 Pi-3 Sigma. Good quantitative agreement is obtained.

  16. Ligand hyperfine structure of Mn2+ in ZnSe as calculated by EHT-SCCC, scattered-wave, and LCAO method

    International Nuclear Information System (INIS)

    Biernacki, S.W.; Hamera, M.; Wartewig, S.

    1977-01-01

    Numerical estimations of the ligand hyperfine structure parameters of ZnSe:Mn 2+ based on three models (Extended Hueckel Theory-Self-Consistent Charge and Configuration, scattered-wave, and LCAO methods) are given

  17. Band-Structure of Thallium by the LMTO Method

    DEFF Research Database (Denmark)

    Holtham, P. M.; Jan, J. P.; Skriver, Hans Lomholt

    1977-01-01

    The relativistic band structure of thallium has been calculated using the linear muffin-tin orbital (LMTO) method. The positions and extents of the bands were found to follow the Wigner-Seitz rule approximately, and the origin of the dispersion of the bands was established from the canonical s...... and p bands for the HCP structure. Energy bands have been evaluated both with and without spin-orbit coupling which is particularly large in thallium. Energy bands close to the Fermi level were found to be mainly 6p like in character. The 6s states lay below the 6p bands and were separated from them...

  18. Computational Design of Flat-Band Material

    Science.gov (United States)

    Hase, I.; Yanagisawa, T.; Kawashima, K.

    2018-02-01

    Quantum mechanics states that hopping integral between local orbitals makes the energy band dispersive. However, in some special cases, there are bands with no dispersion due to quantum interference. These bands are called as flat band. Many models having flat band have been proposed, and many interesting physical properties are predicted. However, no real compound having flat band has been found yet despite the 25 years of vigorous researches. We have found that some pyrochlore oxides have quasi-flat band just below the Fermi level by first principles calculation. Moreover, their valence bands are well described by a tight-binding model of pyrochlore lattice with isotropic nearest neighbor hopping integral. This model belongs to a class of Mielke model, whose ground state is known to be ferromagnetic with appropriate carrier doping and on-site repulsive Coulomb interaction. We have also performed a spin-polarized band calculation for the hole-doped system from first principles and found that the ground state is ferromagnetic for some doping region. Interestingly, these compounds do not include magnetic element, such as transition metal and rare-earth elements.

  19. Computational Design of Flat-Band Material.

    Science.gov (United States)

    Hase, I; Yanagisawa, T; Kawashima, K

    2018-02-26

    Quantum mechanics states that hopping integral between local orbitals makes the energy band dispersive. However, in some special cases, there are bands with no dispersion due to quantum interference. These bands are called as flat band. Many models having flat band have been proposed, and many interesting physical properties are predicted. However, no real compound having flat band has been found yet despite the 25 years of vigorous researches. We have found that some pyrochlore oxides have quasi-flat band just below the Fermi level by first principles calculation. Moreover, their valence bands are well described by a tight-binding model of pyrochlore lattice with isotropic nearest neighbor hopping integral. This model belongs to a class of Mielke model, whose ground state is known to be ferromagnetic with appropriate carrier doping and on-site repulsive Coulomb interaction. We have also performed a spin-polarized band calculation for the hole-doped system from first principles and found that the ground state is ferromagnetic for some doping region. Interestingly, these compounds do not include magnetic element, such as transition metal and rare-earth elements.

  20. Band structure of semiconductors

    CERN Document Server

    Tsidilkovski, I M

    2013-01-01

    Band Structure of Semiconductors provides a review of the theoretical and experimental methods of investigating band structure and an analysis of the results of the developments in this field. The book presents the problems, methods, and applications in the study of band structure. Topics on the computational methods of band structure; band structures of important semiconducting materials; behavior of an electron in a perturbed periodic field; effective masses and g-factors for the most commonly encountered band structures; and the treatment of cyclotron resonance, Shubnikov-de Haas oscillatio

  1. Declination Calculator

    Data.gov (United States)

    National Oceanic and Atmospheric Administration, Department of Commerce — Declination is calculated using the current International Geomagnetic Reference Field (IGRF) model. Declination is calculated using the current World Magnetic Model...

  2. Spectral band selection for classification of soil organic matter content

    Science.gov (United States)

    Henderson, Tracey L.; Szilagyi, Andrea; Baumgardner, Marion F.; Chen, Chih-Chien Thomas; Landgrebe, David A.

    1989-01-01

    This paper describes the spectral-band-selection (SBS) algorithm of Chen and Landgrebe (1987, 1988, and 1989) and uses the algorithm to classify the organic matter content in the earth's surface soil. The effectiveness of the algorithm was evaluated comparing the results of classification of the soil organic matter using SBS bands with those obtained using Landsat MSS bands and TM bands, showing that the algorithm was successful in finding important spectral bands for classification of organic matter content. Using the calculated bands, the probabilities of correct classification for climate-stratified data were found to range from 0.910 to 0.980.

  3. 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.

  4. Wide Band to ''Double Band'' upgrade

    International Nuclear Information System (INIS)

    Kasper, P.; Currier, R.; Garbincius, P.; Butler, J.

    1988-06-01

    The Wide Band beam currently uses electrons obtained from secondary photon conversions to produce the photon beam incident on the experimental targets. By transporting the positrons produced in these conversions as well as the electrons it is possible to almost double the number of photons delivered to the experiments per primary beam proton. 11 figs

  5. Band - Weg interactie

    NARCIS (Netherlands)

    de Boer, Andries; ter Huerne, Henderikus L.; Noordermeer, Jacobus W.M.; Schipper, Dirk J.; prof.dr.ir. Molenaar, A.A.A.

    2008-01-01

    De huidige infrastructuur van wegen waarover men zich snel en comfortabel kan verplaatsen is niet meer weg te denken uit onze maatschappij. Twee “componenten” die hierbij een belangrijke rol spelen zijn het wegdek en de band. Het contact tussen band en wegdek is mede bepalend voor de veiligheid. De

  6. ZEBRAFISH CHROMOSOME-BANDING

    NARCIS (Netherlands)

    PIJNACKER, LP; FERWERDA, MA

    1995-01-01

    Banding techniques were carried out on metaphase chromosomes of zebrafish (Danio rerio) embryos. The karyotypes with the longest chromosomes consist of 12 metacentrics, 26 submetacentrics, and 12 subtelocentrics (2n = 50). All centromeres are C-band positive. Eight chromosomes have a pericentric

  7. Bolus calculators.

    Science.gov (United States)

    Schmidt, Signe; Nørgaard, Kirsten

    2014-09-01

    Matching meal insulin to carbohydrate intake, blood glucose, and activity level is recommended in type 1 diabetes management. Calculating an appropriate insulin bolus size several times per day is, however, challenging and resource demanding. Accordingly, there is a need for bolus calculators to support patients in insulin treatment decisions. Currently, bolus calculators are available integrated in insulin pumps, as stand-alone devices and in the form of software applications that can be downloaded to, for example, smartphones. Functionality and complexity of bolus calculators vary greatly, and the few handfuls of published bolus calculator studies are heterogeneous with regard to study design, intervention, duration, and outcome measures. Furthermore, many factors unrelated to the specific device affect outcomes from bolus calculator use and therefore bolus calculator study comparisons should be conducted cautiously. Despite these reservations, there seems to be increasing evidence that bolus calculators may improve glycemic control and treatment satisfaction in patients who use the devices actively and as intended. © 2014 Diabetes Technology Society.

  8. LHC Bellows Impedance Calculations

    CERN Document Server

    Dyachkov, M

    1997-01-01

    To compensate for thermal expansion the LHC ring has to accommodate about 2500 bellows which, together with beam position monitors, are the main contributors to the LHC broad-band impedance budget. In order to reduce this impedance to an acceptable value the bellows have to be shielded. In this paper we compare different designs proposed for the bellows and calculate their transverse and longitudinal wakefields and impedances. Owing to the 3D geometry of the bellows, the code MAFIA was used for the wakefield calculations; when possible the MAFIA results were compared to those obtained with ABCI. The results presented in this paper indicate that the latest bellows design, in which shielding is provided by sprung fingers which can slide along the beam screen, has impedances smaller tha those previously estimated according to a rather conservative scaling of SSC calculations and LEP measurements. Several failure modes, such as missing fingers and imperfect RF contact, have also been studied.

  9. Investigation of chiral bands in {sup 106}Ag

    Energy Technology Data Exchange (ETDEWEB)

    Lieder, Evgenia [Themba LABS, Somerset West (South Africa); FhG, INT, Euskirchen (Germany); Lieder, Rainer; Bark, Rob; Lawrie, Elena; Lawrie, Kobus; Ntshangase, Sifiso; Mullins, Simon; Papka, Paul; Kheswa, Ntombi [Themba LABS, Somerset West (South Africa); Meng, Jie [PhS, PKU, Beijing (China); PhS, BUAA, Beijing (China); Qi, Bin [SDU, Weihai (China); Zhang, Shuangquan; Li, Zhipan [PhS, PKU, Beijing (China)

    2010-07-01

    Dipole bands in {sup 106}Ag have been studied with the {gamma}-detector array AFRODITE at iThemba LABS, South Africa. A {sup 96}Zr({sup 14}N,4n){sup 106}Ag reaction at a beam energy of 71 MeV has been used. The three previously known negative-parity bands in {sup 106}Ag have been extended. Bands 1 and 2 were proposed to be chiral partner bands. However, in view of the present results, bands 2 and 3 seem to be better candidates for chiral partner bands since their staggering parameters, B(M1)/B(E2) ratios, kinematic moments of inertia and quasiparticle alignments agree much better than those of bands 1 and 2. Triaxial relativistic mean field (RMF) and particle-rotor model (PRM) calculations support this interpretation. In the potential energy surface of {sup 106}Ag, obtained in RMF calculations, two minima have been found in the {beta}{sub 2}-{gamma} plane. Based on PRM calculations using the deformation parameters of the two minima and a {nu}h{sub 11/2} x {pi}g{sup -1}{sub 9/2} particle-hole configuration, bands 2 and 3 may represent partners with chiral vibration at {gamma}{approx}12degree. Band 1, located in the other minimum, may be a magnetic dipole band or the partner of a second pair of chiral bands.

  10. MEMS Calculator

    Science.gov (United States)

    SRD 166 MEMS Calculator (Web, free access)   This MEMS Calculator determines the following thin film properties from data taken with an optical interferometer or comparable instrument: a) residual strain from fixed-fixed beams, b) strain gradient from cantilevers, c) step heights or thicknesses from step-height test structures, and d) in-plane lengths or deflections. Then, residual stress and stress gradient calculations can be made after an optical vibrometer or comparable instrument is used to obtain Young's modulus from resonating cantilevers or fixed-fixed beams. In addition, wafer bond strength is determined from micro-chevron test structures using a material test machine.

  11. Band parameters of phosphorene

    DEFF Research Database (Denmark)

    Lew Yan Voon, L. C.; Wang, J.; Zhang, Y.

    2015-01-01

    Phosphorene is a two-dimensional nanomaterial with a direct band-gap at the Brillouin zone center. In this paper, we present a recently derived effective-mass theory of the band structure in the presence of strain and electric field, based upon group theory. Band parameters for this theory...... are computed using a first-principles theory based upon the generalized-gradient approximation to the density-functional theory. These parameters and Hamiltonian will be useful for modeling physical properties of phosphorene....

  12. ARPES measurements of SnAs electronic band structure

    Science.gov (United States)

    Bezotosnyi, P. I.; Dmitrieva, K. A.; Gavrilkin, S. Yu.; Pervakov, K. S.; Tsvetkov, A. Yu.; Martovitski, V. P.; Rybkin, A. G.; Vilkov, O. Yu.; Pudalov, V. M.

    2017-10-01

    We report experimental study of the electronic band structure of SnAs superconductor with the NaCl type lattice structure by angular resolved photoelectron spectroscopy (ARPES). The determined band structure, in general, is in a good agreement with the calculated one. However, at odd with the calculated band structure, the experimental data reveals splitting of one of the upper valence bands into three branches along the \\bar K - \\bar Γ - \\bar K and \\bar M - \\bar Γ - \\bar M' symmetry directions. We assume this splitting can be caused by the spin orbit coupling of electrons or a mixed valence of Sn atoms in the compound.

  13. Laparoscopic gastric banding

    Science.gov (United States)

    ... eat by making you feel full after eating small amounts of food. After surgery, your doctor can adjust the band ... You will feel full after eating just a small amount of food. The food in the small upper pouch will ...

  14. Decay of superdeformed bands

    International Nuclear Information System (INIS)

    Carpenter, M.P.; Khoo, T.L.; Lauritsen, T.

    1995-01-01

    One of the major challenges in the study of superdeformation is to directly connect the large number of superdeformed bands now known to the yrast states. In this way, excitation energies, spins and parities can be assigned to the levels in the second well which is essential to establish the collective and single-particle components of these bands. This paper will review some of the progress which has been made to understand the decay of superdeformed bands using the new arrays including the measurement of the total decay spectrum and the establishment of direct one-step decays from the superdeformed band to the yrast line in 194 Hg. 42 refs., 5 figs

  15. Hurricane Spiral Bands.

    Science.gov (United States)

    Guinn, Thomas A.; Schubert, Wayne H.

    1993-10-01

    The spiral bands that occur in tropical cyclones can be conveniently divided into two classes-outer bands and inner bands. Evidence is presented here that the outer bands form as the result of nonlinear effects during the breakdown of the intertropical convergence zone (ITCZ) through barotropic instability. In this process a zonal strip of high potential vorticity (the ITCZ shear zone or monsoon trough) begins to distort in a varicose fashion, with the potential vorticity (PV) becoming pooled in local regions that are connected by filaments of high PV. As the pooled regions become more axisymmetric, the filaments become thinner and begin to wrap around the PV centers.It is argued that inner bands form in a different manner. As a tropical cyclone intensifies due to latent heat release, the PV field becomes nearly circular with the highest values of PV in the cyclone center. The radial gradient of PV provides a state on which PV waves (the generalization of Rossby waves) can propagate. The nonlinear breaking of PV waves then leads to an irreversible distortion of the PV contours and a downgradient flux of PV. The continuation of this proem tends to erode the high PV core of the tropical cyclone, to produce a surrounding surf zone, and hence to spread the PV horizontally. In a similar fashion, inner bands can also form by the merger of a vortex with a patch of relatively high PV air. As the merger proem occurs the patch of PV is quickly elongated and wrapped around the vortex. The resulting vortex is generally larger in horizontal extent and exhibits a spiral band of PV.When the formation of outer and inner bands is interpreted in the context of a normal-mode spectral model, they emerge as slow manifold phenomena; that is, they have both rotational and (balanced or slaved) gravitational mode aspects. In this sense, regarding them as simply gravity waves leads to an incomplete dynamical picture.

  16. Relativistic Band Structure and Fermi Surface of PdTe2 by the LMTO Method

    DEFF Research Database (Denmark)

    Jan, J. P.; Skriver, Hans Lomholt

    1977-01-01

    The energy bands of the trigonal layer compound PdTe2 have been calculated, using the relativistic linear muffin-tin orbitals method. The bandstructure is separated into three distinct regions with low-lying Te 5s bands, conduction bands formed by Pd 4d and Te 5p states, and high-lying bands formed...

  17. Spins of superdeformed rotational bands in Tl isotopes

    Energy Technology Data Exchange (ETDEWEB)

    Dadwal, Anshul; Mittal, H.M. [Dr. B.R. Ambedkar National Institute of Technology, Jalandhar (India)

    2017-01-15

    The two-parameter model defined for even-even nuclei viz. soft-rotor formula is used to assign the band-head spin of the 17 rotational bands in Tl isotopes. The least-squares fitting method is employed to obtain the spins of these bands in the A ∝ 190 mass region. The calculated transition energies are found to depend sensitively on the proposed spin. Whenever a correct spin assignment is made, the calculated and experimental transition energies coincide very well. The dynamic moment of inertia is also calculated and its variation with rotational frequency is explored. (orig.)

  18. Band alignments of graphene-like III-nitride semiconductors

    Science.gov (United States)

    Ota, Yuichi

    2018-02-01

    Band alignment in graphene-like III-nitride semiconductors was investigated using first principles calculations and an empirical formula. We estimated the band edge positions using two simple approaches based on the energy of the band gap center (BGC) and electron affinity rules. The energy positions relative to the vacuum level were determined from the BGC and Mulliken electronegativities. These methods provided similar trends in the band lineup. The valence band and conduction band offsets determined by the first principles calculations agreed with the empirical results to within 0.5 eV. The findings suggest that the first principles and empirical methods provide a useful guide for high-throughput device design.

  19. Restrictive techniques: gastric banding

    Directory of Open Access Journals (Sweden)

    Katia Cristina da Cunha

    2006-03-01

    Full Text Available Surgery for the treatment of severe obesity has a definite role onthe therapeutic armamentarium all over the world. Initiated 40years ago, bariatric surgery has already a long way thanks tohundred of surgeons, who had constantly searched for the besttechnique for the adequate control of severe obesity. Among theimportant breakthroughs in obesity surgery there is theadjustable gastric band. It is a sylastic band, inflatable andadjustable, which is placed on the top of the stomach in order tocreate a 15-20 cc pouch, with an outlet of 1.3cm. The adjustablegastric band has also a subcutaneous reservoir through whichadjustments can be made, according to the patient evolution.The main feature of the adjustable gastric band is the fact thatis minimal invasive, reversible, adjustable and placedlaparoscopically. Then greatly diminishing the surgical traumato the severe obese patient. Belachew and Favretti’s techniqueof laparoscopic application of the adjustable gastric band isdescribed and the evolution of the technique during this years,as we has been practiced since 1998. The perioperative care ofthe patient is also described, as well as the follow-up and shortand long term controls.

  20. Burnout calculation

    International Nuclear Information System (INIS)

    Li, D.

    1980-01-01

    Reviewed is the effect of heat flux of different system parameters on critical density in order to give an initial view on the value of several parameters. A thorough analysis of different equations is carried out to calculate burnout is steam-water flows in uniformly heated tubes, annular, and rectangular channels and rod bundles. Effect of heat flux density distribution and flux twisting on burnout and storage determination according to burnout are commended [ru

  1. Topological Semimetals Studied by Ab Initio Calculations

    Science.gov (United States)

    Hirayama, Motoaki; Okugawa, Ryo; Murakami, Shuichi

    2018-04-01

    In topological semimetals such as Weyl, Dirac, and nodal-line semimetals, the band gap closes at points or along lines in k space which are not necessarily located at high-symmetry positions in the Brillouin zone. Therefore, it is not straightforward to find these topological semimetals by ab initio calculations because the band structure is usually calculated only along high-symmetry lines. In this paper, we review recent studies on topological semimetals by ab initio calculations. We explain theoretical frameworks which can be used for the search for topological semimetal materials, and some numerical methods used in the ab initio calculations.

  2. Ultra wide band antennas

    CERN Document Server

    Begaud, Xavier

    2013-01-01

    Ultra Wide Band Technology (UWB) has reached a level of maturity that allows us to offer wireless links with either high or low data rates. These wireless links are frequently associated with a location capability for which ultimate accuracy varies with the inverse of the frequency bandwidth. Using time or frequency domain waveforms, they are currently the subject of international standards facilitating their commercial implementation. Drawing up a complete state of the art, Ultra Wide Band Antennas is aimed at students, engineers and researchers and presents a summary of internationally recog

  3. A model for the direct-to-indirect band-gap transition in monolayer ...

    Indian Academy of Sciences (India)

    2015-05-28

    , within ab-initio electronic structure calculations, that a modest biaxial tensile strain of 3% can drive it into an indirect band-gap semiconductor with the valence band maximum (VBM) shifting from point to point. An analysis ...

  4. Role of Interlayer Coupling on the Evolution of Band Edges in Few-Layer Phosphorene.

    Science.gov (United States)

    Wang, V; Liu, Y C; Kawazoe, Y; Geng, W T

    2015-12-17

    Using first-principles calculations, we have investigated the evolution of band edges in few-layer phosphorene as a function of the number of P layers. Our results predict that monolayer phosphorene is an indirect band gap semiconductor and its valence band edge is extremely sensitive to strain. Its band gap could undergo an indirect-to-direct transition under a lattice expansion as small as 1% along the zigzag direction. A semiempirical interlayer coupling model is proposed, which can reproduce the evolution of valence band edges obtained by first-principles calculations well. We conclude that the interlayer coupling plays a dominant role in the evolution of the band edges via decreasing both band gap and carrier effective masses with the increase of phosphorene thickness. Scrutiny of the orbital-decomposed band structure provides a better understanding of the upward shift of the valence band maximum, surpassing that of the conduction band minimum.

  5. Determination of conduction and valence band electronic structure ...

    Indian Academy of Sciences (India)

    Abstract. Electronic structures of rutile and anatase polymorph of TiO2 were determined by resonant inelas- tic X-ray scattering measurements and FEFF9.0 calculations. Difference between crystalline structures led to shifts in the rutile Ti d-band to lower energy with respect to anatase, i.e., decrease in band gap. Anatase ...

  6. Conduction bands and invariant energy gaps in alkali bromides

    NARCIS (Netherlands)

    Boer, P.K. de; Groot, R.A. de

    1998-01-01

    Electronic structure calculations of the alkali bromides LiBr, NaBr, KBr, RbBr and CsBr are reported. It is shown that the conduction band has primarily bromine character. The size of the band gaps of bromides and alkali halides in general is reinterpreted.

  7. Electron currents associated with an auroral band

    Science.gov (United States)

    Spiger, R. J.; Anderson, H. R.

    1975-01-01

    Measurements of electron pitch angle distributions and energy spectra over a broad auroral band were used to calculate net electric current carried by auroral electrons in the vicinity of the band. The particle energy spectrometers were carried by a Nike-Tomahawk rocket launched from Poker Flat, Alaska, at 0722 UT on February 25, 1972. Data are presented which indicate the existence of upward field-aligned currents of electrons in the energy range 0.5-20 keV. The spatial relationship of these currents to visual structure of the auroral arc and the characteristics of the electrons carrying the currents are discussed.

  8. Calculator calculus

    CERN Document Server

    McCarty, George

    1982-01-01

    How THIS BOOK DIFFERS This book is about the calculus. What distinguishes it, however, from other books is that it uses the pocket calculator to illustrate the theory. A computation that requires hours of labor when done by hand with tables is quite inappropriate as an example or exercise in a beginning calculus course. But that same computation can become a delicate illustration of the theory when the student does it in seconds on his calculator. t Furthermore, the student's own personal involvement and easy accomplishment give hi~ reassurance and en­ couragement. The machine is like a microscope, and its magnification is a hundred millionfold. We shall be interested in limits, and no stage of numerical approximation proves anything about the limit. However, the derivative of fex) = 67.SgX, for instance, acquires real meaning when a student first appreciates its values as numbers, as limits of 10 100 1000 t A quick example is 1.1 , 1.01 , 1.001 , •••• Another example is t = 0.1, 0.01, in the functio...

  9. Band-notched spiral antenna

    Energy Technology Data Exchange (ETDEWEB)

    Jeon, Jae; Chang, John

    2018-03-13

    A band-notched spiral antenna having one or more spiral arms extending from a radially inner end to a radially outer end for transmitting or receiving electromagnetic radiation over a frequency range, and one or more resonance structures positioned adjacent one or more segments of the spiral arm associated with a notch frequency band or bands of the frequency range so as to resonate and suppress the transmission or reception of electromagnetic radiation over said notch frequency band or bands.

  10. Reliability Calculations

    DEFF Research Database (Denmark)

    Petersen, Kurt Erling

    1986-01-01

    Risk and reliability analysis is increasingly being used in evaluations of plant safety and plant reliability. The analysis can be performed either during the design process or during the operation time, with the purpose to improve the safety or the reliability. Due to plant complexity and safety...... and availability requirements, sophisticated tools, which are flexible and efficient, are needed. Such tools have been developed in the last 20 years and they have to be continuously refined to meet the growing requirements. Two different areas of application were analysed. In structural reliability probabilistic...... approaches have been introduced in some cases for the calculation of the reliability of structures or components. A new computer program has been developed based upon numerical integration in several variables. In systems reliability Monte Carlo simulation programs are used especially in analysis of very...

  11. Multiple superdeformed bands in Sr, Y, and Zr nuclei

    International Nuclear Information System (INIS)

    Reviol, W.; Sarantites, D.G.; Lerma, F.; Devlin, M.; LaFosse, D.R.; Chiara, C.J.; Wyss, R.; Baktash, C.; Jin, H.-Q.; Tabor, S.L.; Soltysik, D.; Clark, R.M.; Lee, I.Y.; Macchiavelli, A.O.; MacLeod, R.W.

    2003-01-01

    Multiple superdeformed bands in the nuclei 80-83Sr, 82-84Y, and 83,84Zr have been studied in a backed-target experiment using the Gammasphere and Microball detector arrays. For 15 bands in these nuclei, average transition quadrupole moments (Qt) have been measured accurately. Among those are two pairs of 'isospectral' bands and the Qt values obtained in each case are nearly identical. The measured Qt values and dynamical moments of inertia place stringent conditions on configuration assignments for the bands obtained from mean field calculations

  12. Spin-orbit band gaps and destruction of Dirac cones

    Science.gov (United States)

    Yakovkin, I. N.

    2017-08-01

    The relativistic band structures of the IV group honeycomb monolayers, from graphene to plumbene (C-Si-Ge-Sn-Pb), have been calculated within DFT in Local Density Approximation (LDA). Basing on the obtained results, we suggest that the spin-orbit coupling leads to opening of the band gaps and therefore will unavoidably cause the destruction of the perfect shape of Dirac cones which is responsible for the existence of the massless Fermions. The applicability of ordinary non-relativistic DFT calculations of bands for graphene-like layered structures is discussed in this regard.

  13. An innovative band-to-band tunneling analytical model and implications in compact modeling of tunneling-based devices

    Science.gov (United States)

    De Michielis, L.; Daǧtekin, N.; Biswas, A.; Lattanzio, L.; Selmi, L.; Luisier, M.; Riel, H.; Ionescu, A. M.

    2013-09-01

    In this paper, an analytical band-to-band tunneling model is proposed, validated by means of drift-diffusion simulation and comparison with experimental data, implemented in Verilog-A, and finally proven with SPICE simulator through simulation of circuits featuring tunneling diodes. The p-n junction current calculation starts from a non-local Band-to-Band tunneling theory including the electron-phonon interaction and therefore it is particularly suited for indirect semiconductor materials such as silicon- or germanium-based interband tunneling devices.

  14. Analysis and machine mapping of the distribution of band recoveries

    Science.gov (United States)

    Cowardin, L.M.

    1977-01-01

    A method of calculating distance and bearing from banding site to recovery location based on the solution of a spherical triangle is presented. X and Y distances on an ordinate grid were applied to computer plotting of recoveries on a map. The advantages and disadvantages of tables of recoveries by State or degree block, axial lines, and distance of recovery from banding site for presentation and comparison of the spatial distribution of band recoveries are discussed. A special web-shaped partition formed by concentric circles about the point of banding and great circles at 30-degree intervals through the point of banding has certain advantages over other methods. Comparison of distributions by means of a X? contingency test is illustrated. The statistic V = X?/N can be used as a measure of difference between two distributions of band recoveries and its possible use is illustrated as a measure of the degree of migrational homing.

  15. Ab Initio Calculations of Oxosulfatovanadates

    DEFF Research Database (Denmark)

    Frøberg, Torben; Johansen, Helge

    1996-01-01

    Restricted Hartree-Fock and multi-configurational self-consistent-field calculations together with secondorder perturbation theory have been used to study the geometry, the electron density, and the electronicspectrum of (VO2SO4)-. A bidentate sulphate attachment to vanadium was found to be stable...... with anO-V-O angle of 72.5 degrees . The calculated spectrum shows bands in reasonable agreement with anexperimental spectrum which has been attributed to (VO2SO4)-. The geometry and the electron density fortwo binuclear vanadium complexes proposed as intermediates in the vanadium catalyzed SO2...

  16. Surface band structures on Nb(001)

    International Nuclear Information System (INIS)

    Fang, B.; Lo, W.; Chien, T.; Leung, T.C.; Lue, C.Y.; Chan, C.T.; Ho, K.M.

    1994-01-01

    We report the joint studies of experimental and theoretical surface band structures of Nb(001). Angle-resolved photoelectron spectroscopy was used to determine surface-state dispersions along three high-symmetry axes bar Γ bar M, bar Γ bar X, and bar M bar X in the surface Brillouin zone. Ten surface bands have been identified. The experimental data are compared to self-consistent pseudopotential calculations for the 11-layer Nb(001) slabs that are either bulk terminated or fully relaxed (with a 12% contraction for the first interlayer spacing). The band calculations for a 12% surface-contracted slab are in better agreement with the experimental results than those for a bulk-terminated slab, except for a surface resonance near the Fermi level, which is related to the spin-orbit interaction. The charge profiles for all surface states or resonances have been calculated. Surface contraction effects on the charge-density distribution and the energy position of surface states and resonances will also be discussed

  17. Semiconductors bonds and bands

    CERN Document Server

    Ferry, David K

    2013-01-01

    As we settle into this second decade of the twenty-first century, it is evident that the advances in micro-electronics have truly revolutionized our day-to-day lifestyle. The technology is built upon semiconductors, materials in which the band gap has been engineered for special values suitable to the particular application. This book, written specifically for a one semester course for graduate students, provides a thorough understanding of the key solid state physics of semiconductors. It describes how quantum mechanics gives semiconductors unique properties that enabled the micro-electronics revolution, and sustain the ever-growing importance of this revolution.

  18. Microstrip microwave band gap structures

    Indian Academy of Sciences (India)

    Microwave band gap structures exhibit certain stop band characteristics based on the periodicity, impedance contrast and effective refractive index contrast. These structures though formed in one-, two- and three-dimensional periodicity, are huge in size. In this paper, microstrip-based microwave band gap structures are ...

  19. Predicting superdeformed rotational band-head spin in A ∼ 190 ...

    Indian Academy of Sciences (India)

    Table 1a. The band-head spin I0 of SD bands in A ≈ 190 region along with the calculated transition energy is given. The parameters, stiffness constant (C) and band- head moment of inertia Jo used in fitting are also given. The other theoretical model values which are available in literature are given for comparsion. A total ...

  20. Dose banding as an alternative to body surface area-based dosing of chemotherapeutic agents

    NARCIS (Netherlands)

    E. Chatelut (Etienne); M.L. White-Koning (M.); A.H.J. Mathijssen (Ron); F. Puisset (F.); S.D. Baker (Sharyn); A. Sparreboom (Alex)

    2012-01-01

    textabstractBackground: Dose banding is a recently suggested dosing method that uses predefined ranges (bands) of body surface area (BSA) to calculate each patients dose by using a single BSA-value per band. Thus, drugs with sufficient long-term stability can be prepared in advance. The main

  1. Transport in bilayer and trilayer graphene: band gap engineering and band structure tuning

    Science.gov (United States)

    Zhu, Jun

    2014-03-01

    Controlling the stacking order of atomically thin 2D materials offers a powerful tool to control their properties. Linearly dispersed bands become hyperbolic in Bernal (AB) stacked bilayer graphene (BLG). Both Bernal (ABA) and rhombohedral (ABC) stacking occur in trilayer graphene (TLG), producing distinct band structures and electronic properties. A symmetry-breaking electric field perpendicular to the sample plane can further modify the band structures of BLG and TLG. In this talk, I will describe our experimental effort in these directions using dual-gated devices. Using thin HfO2 film deposited by ALD as gate dielectric, we are able to apply large displacement fields D > 6 V/nm and observe the opening and saturation of the field-induced band gap Eg in bilayer and ABC-stacked trilayer graphene, where the conduction in the mid gap changes by more than six decades. Its field and temperature dependence highlights the crucial role played by Coulomb disorder in facilitating hopping conduction and suppressing the effect of Eg in the tens of meV regime. In contrast, mid-gap conduction decreases with increasing D much more rapidly in clean h-BN dual-gated devices. Our studies also show the evolution of the band structure in ABA-stacked TLG, in particular the splitting of the Dirac-like bands in large D field and the signatures of two-band transport at high carrier densities. Comparison to theory reveals the need for more sophisticated treatment of electronic screening beyond self-consistent Hartree calculations to accurately predict the band structures of trilayer graphene and graphenic materials in general.

  2. Alcohol Calorie Calculator

    Science.gov (United States)

    ... Alcohol Calorie Calculator Weekly Total 0 Calories Alcohol Calorie Calculator Find out the number of beer and ... Calories College Alcohol Policies Interactive Body Calculators Alcohol Calorie Calculator Alcohol Cost Calculator Alcohol BAC Calculator Alcohol ...

  3. Morphologies of omega band auroras

    Science.gov (United States)

    Sato, Natsuo; Yukimatu, Akira Sessai; Tanaka, Yoshimasa; Hori, Tomoaki

    2017-08-01

    We examined the morphological signatures of 315 omega band aurora events observed using the Time History of Events and Macroscale Interactions during Substorm ground-based all-sky imager network over a period of 8 years. We find that omega bands can be classified into the following three subtypes: (1) classical (O-type) omega bands, (2) torch or tongue (T-type) omega bands, and (3) combinations of classical and torch or tongue (O/T-type) omega bands. The statistical results show that T-type bands occur the most frequently (45%), followed by O/T-type bands (35%) and O-type bands (18%). We also examined the morphologies of the omega bands during their formation, from the growth period to the declining period through the maximum period. Interestingly, the omega bands are not stable, but rather exhibit dynamic changes in shape, intensity, and motion. They grow from small-scale bumps (seeds) at the poleward boundary of preexisting east-west-aligned auroras, rather than via the rotation or shear motion of preexisting east-west-aligned auroras, and do not exhibit any shear motion during the periods of auroral activity growth. Furthermore, the auroral luminosity is observed to increase during the declining period, and the total time from the start of the growth period to the end of the declining period is found to be about 20 min. Such dynamical signatures may be important in determining the mechanism responsible for omega band formation.

  4. Wide band ENDOR spectrometer

    International Nuclear Information System (INIS)

    Mendonca Filho, C.

    1973-01-01

    The construction of an ENDOR spectrometer operating from 0,5 to 75 MHz within a single band, with ore Klystron and homodine detection, and no fundamental changes on the electron spin resonance spectrometer was described. The ENDOR signal can be detected both by amplitude modulation of the frequency field, or direct detection of the ESR output, which is taken to a signal analyser. The signal-to-noise ratio is raised by averaging rather than filtering avoiding the use of long time constants, providing natural line widths. The experimental apparatus and the spectra obtained are described. A discussion, relating the ENDOR line amplitudes with the experimental conditions is done and ENDOR mechanism, in which there is a relevant presence of cross relaxation is proposed

  5. Wide Band Artificial Pulsar

    Science.gov (United States)

    Parsons, Zackary

    2017-01-01

    The Wide Band Artificial Pulsar (WBAP) is an instrument verification device designed and built by the National Radio Astronomy Observatory (NRAO) in Green Bank, West Virgina. The site currently operates the Green Bank Ultimate Pulsar Processing Instrument (GUPPI) and the Versatile Green Bank Astronomical Spectrometer (VEGAS) digital backends for their radio telescopes. The commissioning and continued support for these sophisticated backends has demonstrated a need for a device capable of producing an accurate artificial pulsar signal. The WBAP is designed to provide a very close approximation to an actual pulsar signal. This presentation is intended to provide an overview of the current hardware and software implementations and to also share the current results from testing using the WBAP.

  6. S-Band Doppler Wave Radar System

    Directory of Open Access Journals (Sweden)

    Zezong Chen

    2017-12-01

    Full Text Available In this paper, a novel shore-based S-band microwave Doppler coherent wave radar (Microwave Ocean Remote SEnsor (MORSE is designed to improve wave measurements. Marine radars, which operate in the X band, have been widely used for ocean monitoring because of their low cost, small size and flexibility. However, because of the non-coherent measurements and strong absorption of X-band radio waves by rain, these radar systems suffer considerable performance loss in moist weather. Furthermore, frequent calibrations to modify the modulation transfer function are required. To overcome these shortcomings, MORSE, which operates in the S band, was developed by Wuhan University. Because of the coherent measurements of this sensor, it is able to measure the radial velocity of water particles via the Doppler effect. Then the relation between the velocity spectrum and wave height spectrum can be used to obtain the wave height spectra. Finally, wave parameters are estimated from the wave height spectra by the spectrum moment method. Comparisons between MORSE and Waverider MKIII are conducted in this study, and the results, including the non-directional wave height spectra, significant wave height and average wave period, are calculated and displayed. The correlation coefficient of the significant wave height is larger than 0.9, whereas that of the average wave period is approximately 0.4, demonstrating the effectiveness of MORSE for the continuous monitoring of ocean areas with high accuracy.

  7. Electron band theory 1952-1962

    International Nuclear Information System (INIS)

    Lomer, W.M.

    1980-01-01

    Work undertaken by the Theoretical Physics Division between 1952 and 1965 to obtain an understanding of electrons in metals, with uranium and the actinides and the structurally-important transition metals as the main targets is examined. A main result of that period was a conviction that the majority of the physical properties of all metals, except the 4f rare-earth series and the actinides beyond uranium, were dominated by band effects which could be described well enough for most purposes by simple one-electron calculations with simple self-consistent fields. The period from 1960 on showed increasingly clearly the necessity of incorporating relativistic spin-orbit coupling terms in the heavy metals, and some 'local exchange field' correction to the fields close to nuclei. The problems of the non-local interaction of spins - highly important for alloy theory and for antiferromagnetic instability -required the evolution of computers large enough to produce wave-functions at all wave-vectors for all bands so that the susceptibility at arbitrary wave-vector could be computed. This work has not proved to be very illuminating so far, and much interest again focusses today on heuristic arguments that give qualitative descriptions of band structures, such as canonical d-bands to account for crystal structure. (UK)

  8. Band bowing and the direct-to-indirect crossover in random BAlN alloys

    Science.gov (United States)

    Shen, Jimmy-Xuan; Wickramaratne, Darshana; Van de Walle, Chris G.

    2017-11-01

    Boron-containing nitride alloys such as BAlN are being explored as novel members of the nitride family of materials for electronic and optoelectronic applications. Using hybrid density functional calculations we determine structural properties, band gaps, and band-gap bowing of random wurtzite BAlN alloys. The fundamental band gap of BN is indirect while AlN is a direct-band-gap semiconductor. This leads to a crossover in the band gap from direct to indirect at 28 % boron. We find that the direct band gap experiences extreme bowing, leading to a fundamental gap that changes very little up to 17% boron incorporation.

  9. Quasiparticle band structure

    Energy Technology Data Exchange (ETDEWEB)

    Manghi, F., E-mail: franca.manghi@unimore.it [Dipartimento di Scienze Fisiche, Informatiche e Matematiche, Università di Modena e Reggio Emilia, Via Campi 213/A, I-41125 Modena (Italy); CNR – Institute of NanoSciences – S3 (Italy); Boni, V. [Dipartimento di Scienze Fisiche, Informatiche e Matematiche, Università di Modena e Reggio Emilia, Via Campi 213/A, I-41125 Modena (Italy)

    2015-04-15

    Highlights: • We review many body techniques for quasiparticle calculations. • We focus on transition metals and transition metal oxides. • We discuss spin dependent energy renormalization and quasiparticle quenching. • We present a detailed comparison between two methods (DMFT and 3BS).

  10. Quasiparticle band structure

    International Nuclear Information System (INIS)

    Manghi, F.; Boni, V.

    2015-01-01

    Highlights: • We review many body techniques for quasiparticle calculations. • We focus on transition metals and transition metal oxides. • We discuss spin dependent energy renormalization and quasiparticle quenching. • We present a detailed comparison between two methods (DMFT and 3BS).

  11. Self-consistent, relativistic, ferromagnetic band structure of gadolinium

    International Nuclear Information System (INIS)

    Harmon, B.N.; Schirber, J.; Koelling, D.D.

    1977-01-01

    An initial self-consistent calculation of the ground state magnetic band structure of gadolinium is described. A linearized APW method was used which included all single particle relativistic effects except spin-orbit coupling. The spin polarized potential was obtained in the muffin-tin form using the local spin density approximation for exchange and correlation. The most striking and unorthodox aspect of the results is the position of the 4f spin-down ''bands'' which are required to float just on top of the Fermi level in order to obtain convergence. If the 4f states (l = 3 resonance) are removed from the occupied region of the conduction bands the magnetic moment is approximately .75 μ/sub B//atom; however, as the 4f spin-down states are allowed to find their own position they hybridize with the conduction bands at the Fermi level and the moment becomes smaller. Means of improving the calculation are discussed

  12. Quantum transport: From effective mass approximation to full band

    Science.gov (United States)

    Fu, Bo

    To study dissipative quantum transport in ultra-scaled devices, we first solve the Pauli Master Equation using the Effective Mass Approximation, followed by solving ballistic quantum transport using the full band structure determined from the empirical pseudopotential method. We study the geometry induced quantum access resistance, evaluate the influence of non-polar phonon scattering, and calculate impurity scattering in devices such as n-i-n resistor, Double-Barrier Resonant Tunneling Diode, Double-Gate Field Effect Transistors. We calculate band structure and the complex band structure of Silicon Nanowires, develop open boundary conditions for full band quantum transport using the empirical pseudopotential method, and perform atomistic modeling of Silicon Nanowire structures to study electron transport characteristics.

  13. Chiral topological excitons in a Chern band insulator

    Science.gov (United States)

    Chen, Ke; Shindou, Ryuichi

    2017-10-01

    A family of semiconductors called Chern band insulators are shown to host exciton bands with nonzero topological Chern integers and chiral exciton edge modes. Using a prototypical two-band Chern insulator model, we calculate a cross-correlation function to obtain the exciton bands and their Chern integers. The lowest exciton band acquires Chern integers such as ±1 and ±2 in the electronic Chern insulator phase. The nontrivial topology can be experimentally observed both by a nonlocal optoelectronic response of exciton edge modes and by a phase shift in the cross-correlation response due to the bulk mode. Our result suggests that magnetically doped HgTe, InAs/GaSb quantum wells, and (Bi,Sb)2Te3 thin films are promising candidates for a platform of topological excitonics.

  14. Cranking model interpretation of weakly coupled bands in Hg isotopes

    International Nuclear Information System (INIS)

    Guttormsen, M.; Huebel, H.

    1982-01-01

    The positive-parity yrast states of the transitional sup(189-198)Hg isotopes are interpreted within the Bengtsson and Frauendorf version of the cranking model. The very sharp backbendings can be explained by small interaction matrix elements between the ground and s-bands. The experimentally observed large aligned angular momenta and the low band-crossing frequencies are well reproduced in the calculations. (orig.)

  15. Anomalous composition dependence of the band gap pressure coefficients in In-containing nitride semiconductors

    DEFF Research Database (Denmark)

    Gorczyca, I.; Kamińska, A.; Staszczak, G.

    2010-01-01

    The pressure-induced changes in the electronic band structures of In-containing nitride alloys, InxGa1-xN and InxAl1-xN are examined experimentally as well as by ab initio calculations. It is found that the band gap pressure coefficients, dEg/dp, exhibit very large bowing with x, and calculations...

  16. Theory of two-photon absorption by exciton states in cubic semiconductors with degenerate valence bands

    International Nuclear Information System (INIS)

    Nguyen Ai Viet; Nguyen Toan Thang.

    1987-06-01

    The coefficient of the absorption of two polarized photons is calculated for direct band gap semiconductors with degenerate valence bands. Wannier-Mott exciton states are included in both the intermediate and final states. Numerical calculations are performed for ZnSe and are compared with Sondergeld's experimental and theoretical results. (author). 11 refs, 2 tabs

  17. Structure of negative parity yrast bands in odd mass 125− 131Ce ...

    Indian Academy of Sciences (India)

    The negative parity yrast bands of neutron-deficient 125-131Ce nuclei are studied by using the projected shell model approach. Energy levels, transition energies and (1)/(2) ratios are calculated and compared with the available experimental data. The calculations reproduce the band-head spins of negative parity ...

  18. Observation of high-spin oblate band structures in Pm141

    Science.gov (United States)

    Gu, L.; Zhu, S. J.; Wang, J. G.; Yeoh, E. Y.; Xiao, Z. G.; Zhang, S. Q.; Meng, J.; Zhang, M.; Liu, Y.; Ding, H. B.; Xu, Q.; Zhu, L. H.; Wu, X. G.; He, C. Y.; Li, G. S.; Wang, L. L.; Zheng, Y.; Zhang, B.

    2011-06-01

    The high-spin states of Pm141 have been investigated through the reaction Te126(F19,4n) at a beam energy of 90 MeV. A previous level scheme has been updated with spins up to 49/2ℏ. Six collective bands at high spins are newly observed. Based on the systematic comparison, one band is proposed as a decoupled band; two bands with strong ΔI=1 M1 transitions inside the bands are suggested as the oblate bands with γ ~-60°; three other bands with large signature splitting have been proposed with the oblate-triaxial deformation with γ~ -90°. The triaxial n-particle-n-hole particle rotor model calculations for one of the oblate bands in Pm141 are in good agreement with the experimental data. The other characteristics for these bands have been discussed.

  19. Wide band interferometry for thickness measurement

    Science.gov (United States)

    Costantino, Santiago; Martinez, Oscar E.; Torga, Jorge R.

    2003-04-01

    In this work we present the concept of wide band interferometry as opposed to white-light interferometry to introduce a thickness measurement method that gains precision when the bandwidth is reduced to an adequate compromise in order to avoid the distortions arising from the material dispersion. The use of the widest possible band is a well established dogma when the highest resolution is desired in distance measurements with white-light interferometry. We will show that the dogma falls when thickness measurements must be carried out due to material dispersion. In fact the precise knowledge of the frequency dependence of the refractive index is essential for adequate thickness retrieval from the optical experiments. The device we present is also useful to obtain the group refractive index that is necessary to calculate the absolute thickness value. As an example, we show the spreading of a silicone oil on a reference surface in real time.

  20. Optical model with multiple band couplings using soft rotator structure

    Science.gov (United States)

    Martyanov, Dmitry; Soukhovitskii, Efrem; Capote, Roberto; Quesada, Jose Manuel; Chiba, Satoshi

    2017-09-01

    A new dispersive coupled-channel optical model (DCCOM) is derived that describes nucleon scattering on 238U and 232Th targets using a soft-rotator-model (SRM) description of the collective levels of the target nucleus. SRM Hamiltonian parameters are adjusted to the observed collective levels of the target nucleus. SRM nuclear wave functions (mixed in K quantum number) have been used to calculate coupling matrix elements of the generalized optical model. Five rotational bands are coupled: the ground-state band, β-, γ-, non-axial- bands, and a negative parity band. Such coupling scheme includes almost all levels below 1.2 MeV of excitation energy of targets. The "effective" deformations that define inter-band couplings are derived from SRM Hamiltonian parameters. Conservation of nuclear volume is enforced by introducing a monopolar deformed potential leading to additional couplings between rotational bands. The present DCCOM describes the total cross section differences between 238U and 232Th targets within experimental uncertainty from 50 keV up to 200 MeV of neutron incident energy. SRM couplings and volume conservation allow a precise calculation of the compound-nucleus (CN) formation cross sections, which is significantly different from the one calculated with rigid-rotor potentials with any number of coupled levels.

  1. Spectra of {gamma} rays feeding superdeformed bands

    Energy Technology Data Exchange (ETDEWEB)

    Lauritsen, T.; Khoo, T.L.; Henry, R.G. [and others

    1995-08-01

    The spectrum of {gamma}rays coincident with SD transitions contains the transitions which populate the SD band. This spectrum can provide information on the feeding mechanism and on the properties (moment of inertia, collectivity) of excited SD states. We used a model we developed to explain the feeding of SD bands, to calculate the spectrum of feeding {gamma}rays. The Monte Carlo simulations take into account the trigger conditions present in our Eurogam experiment. Both experimental and theoretical spectra contain a statistical component and a broad E2 peak (from transitions occurring between excited states in the SD well). There is good resemblance between the measured and calculated spectra although the calculated multiplicity of an E2 bump is low by {approximately}30%. Work is continuing to improve the quality of the fits, which will result in a better understanding of excited SD states. In addition, a model for the last steps, which cool the {gamma} cascade into the SD yrast line, needs to be developed. A strong M1/E2 low-energy component, which we believe is responsible for this cooling, was observed.

  2. Spectra of γ rays feeding superdeformed bands

    International Nuclear Information System (INIS)

    Lauritsen, T.; Khoo, T.L.; Henry, R.G.

    1995-01-01

    The spectrum of γrays coincident with SD transitions contains the transitions which populate the SD band. This spectrum can provide information on the feeding mechanism and on the properties (moment of inertia, collectivity) of excited SD states. We used a model we developed to explain the feeding of SD bands, to calculate the spectrum of feeding γrays. The Monte Carlo simulations take into account the trigger conditions present in our Eurogam experiment. Both experimental and theoretical spectra contain a statistical component and a broad E2 peak (from transitions occurring between excited states in the SD well). There is good resemblance between the measured and calculated spectra although the calculated multiplicity of an E2 bump is low by ∼30%. Work is continuing to improve the quality of the fits, which will result in a better understanding of excited SD states. In addition, a model for the last steps, which cool the γ cascade into the SD yrast line, needs to be developed. A strong M1/E2 low-energy component, which we believe is responsible for this cooling, was observed

  3. Band Gap Engineering of Titania Systems Purposed for Photocatalytic Activity

    Science.gov (United States)

    Thurston, Cameron

    Ab initio computer aided design drastically increases candidate population for highly specified material discovery and selection. These simulations, carried out through a first-principles computational approach, accurately extrapolate material properties and behavior. Titanium Dioxide (TiO2 ) is one such material that stands to gain a great deal from the use of these simulations. In its anatase form, titania (TiO2 ) has been found to exhibit a band gap nearing 3.2 eV. If titania is to become a viable alternative to other contemporary photoactive materials exhibiting band gaps better suited for the solar spectrum, then the band gap must be subsequently reduced. To lower the energy needed for electronic excitation, both transition metals and non-metals have been extensively researched and are currently viable candidates for the continued reduction of titania's band gap. The introduction of multicomponent atomic doping introduces new energy bands which tend to both reduce the band gap and recombination loss. Ta-N, Nb-N, V-N, Cr-N, Mo-N, and W-N substitutions were studied in titania and subsequent energy and band gap calculations show a favorable band gap reduction in the case of passivated systems.

  4. Comparison of RESRAD with hand calculations

    International Nuclear Information System (INIS)

    Rittmann, P.D.

    1995-09-01

    This report is a continuation of an earlier comparison done with two other computer programs, GENII and PATHRAE. The dose calculations by the two programs were compared with each other and with hand calculations. These band calculations have now been compared with RESRAD Version 5.41 to examine the use of standard models and parameters in this computer program. The hand calculations disclosed a significant computational error in RESRAD. The Pu-241 ingestion doses are five orders of magnitude too small. In addition, the external doses from some nuclides differ greatly from expected values. Both of these deficiencies have been corrected in later versions of RESRAD

  5. Band structure, band offsets, substitutional doping, and Schottky barriers of bulk and monolayer InSe

    Science.gov (United States)

    Guo, Yuzheng; Robertson, John

    2017-09-01

    We present a detailed study of the electronic structure of the layered semiconductor InSe. We calculate the band structure of the monolayer and bulk material using density functional theory, hybrid functionals, and G W . The band gap of the monolayer InSe is calculated to be 2.4 eV in screened exchange hybrid functional, close to the experimental photoluminescence gap. The electron affinities and band offsets are calculated for vertical stacked-layer heterostructures, and are found to be suitable for tunnel field effect transistors (TFETs) in combination with WS e2 or similar. The valence-band edge of InSe is calculated to lie 5.2 eV below the vacuum level, similar to that for the closed shell systems HfS e2 or SnS e2 . Hence InSe would be suitable to act as a p -type drain in the TFET. The intrinsic defects are calculated. For Se-rich layers, the Se adatom (interstitial) is found to be the most stable defect, whereas for In-rich layers, the Se vacancy is the most stable for the neutral state. Antisites tend to have energies just above those of vacancies. The Se antisite distorts towards a bond-breaking distortion as in the EL2 center of GaAs. Both substitutional donors and acceptors are calculated to be shallow, and effective dopants. They do not reconstruct to form nondoping configurations as occurs in black phosphorus. Finally, the Schottky barriers of metals on InSe are found to be strongly pinned by metal induced gap states (MIGS) at ˜0.5 eV above the valence-band edge. Any interfacial defects would lead to a stronger pinning at a similar energy. Overall, InSe is an effective semiconductor combining the good features of 2D (lack of dangling bonds, etc.) with the good features of 3D (effective doping), which few others achieve.

  6. Dual-band infrared camera

    Science.gov (United States)

    Vogel, H.; Schlemmer, H.

    2005-10-01

    Every year, numerous accidents happen on European roads due to bad visibility (fog, night, heavy rain). Similarly, the dramatic aviation accidents of year 2001 in Milan and Zurich have reminded us that aviation safety is equally affected by reduced visibility. A dual-band thermal imager was developed in order to raise human situation awareness under conditions of reduced visibility especially in the automotive and aeronautical context but also for all transportation or surveillance tasks. The chosen wavelength bands are the Short Wave Infrared SWIR and the Long Wave Infrared LWIR band which are less obscured by reduced visibility conditions than the visible band. Furthermore, our field tests clearly show that the two different spectral bands very often contain complementary information. Pyramidal fusion is used to integrate complementary and redundant features of the multi-spectral images into a fused image which can be displayed on a monitor to provide more and better information for the driver or pilot.

  7. Bulk band structure of Bi2Te3

    DEFF Research Database (Denmark)

    Michiardi, Matteo; Aguilera, Irene; Bianchi, Marco

    2014-01-01

    The bulk band structure of Bi2Te3 has been determined by angle-resolved photoemission spectroscopy and compared to first-principles calculations. We have performed calculations using the local density approximation (LDA) of density functional theory and the one-shot GW approximation within the al...... distinct differences between the LDA and GW results are present. Overall a superior agreement with GW is found, highlighting the importance of many-body effects in the band structure of this family of topological insulators....

  8. Band engineering in transition metal dichalcogenides: Stacked versus lateral heterostructures

    International Nuclear Information System (INIS)

    Guo, Yuzheng; Robertson, John

    2016-01-01

    We calculate a large difference in the band alignments for transition metal dichalcogenide (TMD) heterojunctions when arranged in the stacked layer or lateral (in-plane) geometries, using direct supercell calculations. The stacked case follows the unpinned limit of the electron affinity rule, whereas the lateral geometry follows the strongly pinned limit of alignment of charge neutrality levels. TMDs therefore provide one of the few clear tests of band alignment models, whereas three-dimensional semiconductors give less stringent tests because of accidental chemical trends in their properties.

  9. HENRY'S LAW CALCULATOR

    Science.gov (United States)

    On-Site was developed to provide modelers and model reviewers with prepackaged tools ("calculators") for performing site assessment calculations. The philosophy behind OnSite is that the convenience of the prepackaged calculators helps provide consistency for simple calculations,...

  10. Cluster rotational bands in 11B

    Directory of Open Access Journals (Sweden)

    Danilov A.N.

    2016-01-01

    Full Text Available Differential cross-sections of 11B+α inelastic scattering at E(α =65 MeV leading to most of the known 11B states at excitation energies up to 14 MeV were measured [1]. The data analysis was done using Modified diffraction model (MDM [2] allowing determining radii of excited states. Radii of the states with excitation energies less than ∼ 7 MeV coincide with the radius of the ground state with an accuracy not less than 0.1 - 0.15 fm. This result is consistent with traditional view on shell structure of low-lying states in 11B. Most of the observed high-energy excited states are distributed among four rotational bands. Moments of inertia of band states are close to the moment of inertia of the Hoyle state of 12C. The calculated radii, related to these bands, are 0.7 - 1.0 fm larger than the radius of the ground state, and are close to the Hoyle state radius. These results are in agreement with existing predictions about various cluster structure of 11B at high excitation energies.

  11. Parameter-free quasiparticle calculations for YH3

    NARCIS (Netherlands)

    van Gelderen, P.; Bobbert, P.A.; Bobbert, Peter A.; Kelly, Paul J.; Brocks, G.

    2000-01-01

    Electronic structure calculations for YH3 within the local density approximation result in a metallic ground state with the bands at the Fermi energy overlapping by more than 1 eV, whereas a band gap of 2.8 eV is deduced from optical experiments. Here, we report the results of parameter-free GW

  12. Band-notched ultrawide band antenna loaded with ferrite slab

    Science.gov (United States)

    Wang, Hao; Zong, Weihua; Sun, Nian X.; Lin, Hwaider; Li, Shandong

    2017-05-01

    In this paper, a novel technique to design a band-notched UWB antenna by using Yttrium Iron Garnet (YIG) ferrite is proposed. A printed slot UWB antenna with size of 21mm×26 mm×0.8 mm is adopted as a basic antenna. A piece of ferrite slab with size of 5 mm×10 mm×2 mm is attached on the feeding layer of the antenna to achieve band-notched characteristics. The measured -10 dB bandwidth of the antenna without ferrite slab is 2.91-10.98 GHz. With loading of ferrite slab, the bandwidth turns to 2.73-5.12 and 5.87-10.78 GHz. A band notch of 5.12- 5.87 GHz is achieved to filter WLAN 5 GHz (5.15-5.825 GHz) band. The proposed technique has virtue of easy fabrication and keeping antenna miniaturization.

  13. Band-to-Band Tunneling Transistors: Scalability and Circuit Performance

    Science.gov (United States)

    2013-05-01

    55* MEDICI ...3.2.1 Tunneling Theory 3.3 Simulation Methods 3.3.1 MEDICI 3.3.2 Sentaurus Local Tunneling 3.3.3 Sentaurus Nonlocal Tunneling 3.4 Sentaurus...tunneling current. 3.3.1 MEDICI MEDICI is a one and two-dimensional simulator created by Synopsys, Inc. [18]. It contains a band-to-band

  14. Effect of hydrogenation on the band gap of graphene nano-flakes

    International Nuclear Information System (INIS)

    Tachikawa, Hiroto; Iyama, Tetsuji; Kawabata, Hiroshi

    2014-01-01

    The effects of hydrogenation on the band gap of graphene have been investigated by means of density functional theory method. It is generally considered that the band gap increases with increasing coverage of hydrogen atom on the graphene. However, the present study shows that the band gap decreases first with increasing hydrogen coverage and reaches the lowest value at finite coverage (γ = 0.3). Next, the band gap increases to that of insulator with coverage from 0.3 to 1.0. This specific feature of the band gap is reasonably explained by broken symmetry model and the decrease of pi-conjugation. The electronic states of hydrogenated graphene are discussed. - Highlights: • Density functional theory calculations were carried out for hydrogen on graphene • Effects of hydrogenation on the band gap of graphene were examined. • The band gap showed a minimum at a finite coverage. • Mechanism of specific band gap feature was discussed

  15. The VLSI design of the sub-band filterbank in MP3 decoding

    Science.gov (United States)

    Liu, Jia-Xin; Luo, Li

    2018-03-01

    The sub-band filterbank is one of the most important modules which has the largest amount of calculation in MP3 decoding. In order to save CPU resources and integrate the sub-band filterbank part into MP3 IP core, the hardware circuit of the sub-band filterbank module is designed in this paper. A fast algorithm suit for hardware implementation is proposed and achieved on FPGA development board. The results show that the sub-band filterbank function is correct in the case of using very few registers and the amount of calculation and ROM resources are reduced greatly.

  16. Interface termination and band alignment of epitaxially grown alumina films on Cu-Al alloy

    Science.gov (United States)

    Yoshitake, Michiko; Song, Weijie; Libra, Jiří; Mašek, Karel; Šutara, František; Matolín, Vladimír; Prince, Kevin C.

    2008-02-01

    Epitaxial ultrathin alumina films were grown on a Cu-9 at. % Al(111) substrate by selective oxidation of Al in the alloy in ultrahigh vacuum. The photoelectron spectra of Al 2p and valence band were measured in situ during oxidation. By analyzing multiple peaks of Al 2p, the interface atomic structure was discussed. The energy difference between the Fermi level of the substrate and the valence band maximum of alumina (band offset) was obtained. The relation between the interface atomic structure and the band offset was compared with the reported first-principles calculations. A novel method for controlling the band offset was proposed.

  17. Information retrieval from wide-band meteorological data - An example

    Science.gov (United States)

    Adelfang, S. I.; Smith, O. E.

    1983-01-01

    The methods proposed by Smith and Adelfang (1981) and Smith et al. (1982) are used to calculate probabilities over rectangles and sectors of the gust magnitude-gust length plane; probabilities over the same regions are also calculated from the observed distributions and a comparison is also presented to demonstrate the accuracy of the statistical model. These and other statistical results are calculated from samples of Jimsphere wind profiles at Cape Canaveral. The results are presented for a variety of wavelength bands, altitudes, and seasons. It is shown that wind perturbations observed in Jimsphere wind profiles in various wavelength bands can be analyzed by using digital filters. The relationship between gust magnitude and gust length is modeled with the bivariate gamma distribution. It is pointed out that application of the model to calculate probabilities over specific areas of the gust magnitude-gust length plane can be useful in aerospace design.

  18. Band gap engineering strategy via polarization rotation in perovskite ferroelectrics

    International Nuclear Information System (INIS)

    Wang, Fenggong; Grinberg, Ilya; Rappe, Andrew M.

    2014-01-01

    We propose a strategy to engineer the band gaps of perovskite oxide ferroelectrics, supported by first principles calculations. We find that the band gaps of perovskites can be substantially reduced by as much as 1.2 eV through local rhombohedral-to-tetragonal structural transition. Furthermore, the strong polarization of the rhombohedral perovskite is largely preserved by its tetragonal counterpart. The B-cation off-center displacements and the resulting enhancement of the antibonding character in the conduction band give rise to the wider band gaps of the rhombohedral perovskites. The correlation between the structure, polarization orientation, and electronic structure lays a good foundation for understanding the physics of more complex perovskite solid solutions and provides a route for the design of photovoltaic perovskite ferroelectrics

  19. Band-gap engineering in fluorographene nanoribbons under uniaxial strain

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Yan, E-mail: bingbing@mail.ustc.edu.cn, E-mail: liqun@ustc.edu.cn; Li, Qunxiang, E-mail: bingbing@mail.ustc.edu.cn, E-mail: liqun@ustc.edu.cn [Hefei National Laboratory for Physical Sciences at Microscale and Department of Chemical Physics, University of Science and Technology of China, Hefei, Anhui 230026 (China)

    2014-01-28

    Based on extensive first-principles calculations, we report the structural and electronic properties of fluorinated graphene, i.e., fluorographene nanoribbons (FGNRs) under uniaxial strain. Our results indicate that the FGNRs are semiconductors with wide direct band gaps regardless of their edge structures. Moreover, the band gap of FGNR can be effectively modulated nonlinearly with the applied uniaxial elastic strain, where the band gap value increases first and then reduces when the applied strain changes from −10.0% to 10.0%. This abnormal behavior mainly originates from the electronic structures of valence and conduction band edges, which is quite different from previously reported linear behavior on graphene nanoribbon. Our results imply the great potential applications of FGNRs in the optical electronics.

  20. Multiple band structures in 70Ge

    Science.gov (United States)

    Haring-Kaye, R. A.; Morrow, S. I.; Döring, J.; Tabor, S. L.; Le, K. Q.; Allegro, P. R. P.; Bender, P. C.; Elder, R. M.; Medina, N. H.; Oliveira, J. R. B.; Tripathi, Vandana

    2018-02-01

    High-spin states in 70Ge were studied using the 55Mn(18O,p 2 n ) fusion-evaporation reaction at a beam energy of 50 MeV. Prompt γ -γ coincidences were measured using the Florida State University Compton-suppressed Ge array consisting of three Clover detectors and seven single-crystal detectors. An investigation of these coincidences resulted in the addition of 31 new transitions and the rearrangement of four others in the 70Ge level scheme, providing a more complete picture of the high-spin decay pattern involving both positive- and negative-parity states with multiple band structures. Spins were assigned based on directional correlation of oriented nuclei ratios, which many times also led to unambiguous parity determinations based on the firm assignments for low-lying states made in previous work. Total Routhian surface calculations, along with the observed trends in the experimental kinematic moment of inertia with rotational frequency, support the multiquasiparticle configurations of the various crossing bands proposed in recent studies. The high-spin excitation spectra predicted by previous shell-model calculations compare favorably with the experimental one determined from this study.

  1. Electronic structure calculations on nitride semiconductors and their alloys

    International Nuclear Information System (INIS)

    Dugdale, D.

    2000-09-01

    Calculations of the electronic properties of AIN, GaN, InN and their alloys are presented. Initial calculations are performed using the first principles pseudopotential method to obtain accurate lattice constants. Further calculations then investigate bonding in the nitrides through population analysis and density of state calculations. The empirical pseudopotential method is also used in this work. Pseudopotentials for each of the nitrides are constructed using a functional form that allows strained material and alloys to be studied. The conventional k.p valence band parameters for both zincblende and wurtzite are obtained from the empirical band structure using two different methods. A Monte-Carlo fitting of the k.p band structure to the pseudopotential data (or an effective mass method for the zincblende structure) is used to produce one set. Another set is obtained directly from the momentum matrix elements and energy eigenvalues at the centre of the Brillouin zone. Both methods of calculating k.p parameters produce band structure in excellent agreement with the original empirical band calculations near the centre of the Brillouin zone. The advantage of the direct method is that it produces consistent sets of parameters, and can be used in studies involving a series of alloy compositions. Further empirical pseudopotential method calculations are then performed for alloys of the nitrides. In particular, the variation of the band gap with alloy composition is investigated, and good agreement with theory and experiment is found. The direct method is used to obtain k.p parameters for the alloys, and is contrasted with the fitting approach. The behaviour of the nitrides under strain is also studied. In particular. valence band offsets for nitride heterojunctions are calculated, and a strong forward- backward asymmetry in the band offset is found, in good agreement with other results in the literature. (author)

  2. Nonideal anion displacement, band gap variation, and valence band splitting in Cu-In-Se compounds

    International Nuclear Information System (INIS)

    Reena Philip, Rachel; Pradeep, B.

    2005-01-01

    Polycrystalline thin films of ternary chalcopyrite CuInSe 2 and defect compounds CuIn 3 Se 5 and CuIn 5 Se 8 are prepared in vacuum by three-source coevaporation method. Structural and optical characterizations of the films are done using X-ray diffraction (XRD), energy-dispersive X-ray analysis (EDAX), and optical absorbance spectra measurements. With variation in the composition of CuInSe 2 , a change over from p-type to n-type conductivity is observed (as noted by the hot probe method). The deformation parameters and the anion displacements are calculated from the X-ray diffraction data, and the cation-anion bond lengths are deduced. The dependence of band gap variation on nonideal anion displacement in the ternary compounds and the effect of Se-p-Cu-d repulsion on band gap are studied. The threefold optical structure observed in the fundamental absorption region of the absorption spectra is analysed to extract the valence band splitting parameters. Hopfields quasi-cubic model adapted for chalcopyrites with tetragonal deformation is used to determine the crystal field splittings and spin orbit splittings, and the linear hybridization model is used to calculate the percentage of d-orbital and p-orbital contribution to hybridization in the compounds under consideration

  3. Effect of conduction band nonparabolicity on the optical properties in ...

    Indian Academy of Sciences (India)

    S Panda and B K Panda coefficients have been calculated in the QWs under a DC electric field which is per- pendicular to the growth direction of the QW. The electric field not only influences the intersub-band transition energies but also shifts the wave functions in the direction of the field. As a result of this, the strength of ...

  4. Signature splitting in two quasiparticle rotational bands of Ta

    Indian Academy of Sciences (India)

    2016-06-20

    Jun 20, 2016 ... ... of 182Ta are analysed within the framework of two-quasiparticle rotor model. The phase as well as magni- tude of the experimentally observed signature splitting in Kπ = 1+ band of 180Ta, which could not be explained in earlier calculations, is successfully reproduced. The conflict regarding placement of ...

  5. Effect of conduction band nonparabolicity on the optical properties in ...

    Indian Academy of Sciences (India)

    The effect of conduction band nonparabolicity on the linear and nonlinear optical properties such as absorption coefficients, and changes in the refractive index are calculated in the Al0.3Ga0.7As/GaAs heterostructure-based symmetric rectangular quantum well under applied hydrostatic pressure and electric field.

  6. Effect of conduction band nonparabolicity on the optical properties in ...

    Indian Academy of Sciences (India)

    Abstract. The effect of conduction band nonparabolicity on the linear and nonlinear optical properties such as absorption coefficients, and changes in the refractive index are calculated in the Al0.3Ga0.7As/GaAs heterostructure-based symmetric rectangular quantum well under applied hydrostatic pressure and electric field.

  7. First-principles determination of band-to-band electronic transition energies in cubic and hexagonal AlGaInN alloys

    Energy Technology Data Exchange (ETDEWEB)

    Freitas, F. L., E-mail: felipelopesfreitas@gmail.com; Marques, M.; Teles, L. K. [Grupo de Materiais Semicondutores e Nanotecnologia, Instituto Tecnológico de Aeronáutica, 12228-900 São José dos Campos, SP (Brazil)

    2016-08-15

    We provide approximate quasiparticle-corrected band gap energies for quaternary cubic and hexagonal Al{sub x}Ga{sub y}In{sub 1–x–y}N semiconductor alloys, employing a cluster expansion method to account for the inherent statistical disorder of the system. Calculated values are compared with photoluminescence measurements and discussed within the currently accepted model of emission in these materials by carrier localization. It is shown that bowing parameters are larger in the cubic phase, while the range of band gap variation is bigger in the hexagonal one. Experimentally determined transition energies are mostly consistent with band-to-band excitations.

  8. First-principles determination of band-to-band electronic transition energies in cubic and hexagonal AlGaInN alloys

    Directory of Open Access Journals (Sweden)

    F. L. Freitas

    2016-08-01

    Full Text Available We provide approximate quasiparticle-corrected band gap energies for quaternary cubic and hexagonal AlxGayIn1–x–yN semiconductor alloys, employing a cluster expansion method to account for the inherent statistical disorder of the system. Calculated values are compared with photoluminescence measurements and discussed within the currently accepted model of emission in these materials by carrier localization. It is shown that bowing parameters are larger in the cubic phase, while the range of band gap variation is bigger in the hexagonal one. Experimentally determined transition energies are mostly consistent with band-to-band excitations.

  9. Polygonal deformation bands in sandstone

    Science.gov (United States)

    Antonellini, Marco; Nella Mollema, Pauline

    2017-04-01

    We report for the first time the occurrence of polygonal faults in sandstone, which is compelling given that layer-bound polygonal fault systems have been observed so far only in fine-grained sediments such as clay and chalk. The polygonal faults are dm-wide zones of shear deformation bands that developed under shallow burial conditions in the lower portion of the Jurassic Entrada Fm (Utah, USA). The edges of the polygons are 1 to 5 meters long. The shear deformation bands are organized as conjugate faults along each edge of the polygon and form characteristic horst-like structures. The individual deformation bands have slip magnitudes ranging from a few mm to 1.5 cm; the cumulative average slip magnitude in a zone is up to 10 cm. The deformation bands heaves, in aggregate form, accommodate a small isotropic horizontal extension (strain Crosscutting relationships are rare. The interactions of the deformation bands are similar to those of mode I opening fractures. Density inversion, that takes place where under-compacted and over-pressurized layers (Carmel Fm) lay below normally compacted sediments (Entrada Sandstone), may be an important process for polygonal deformation bands formation. The gravitational sliding and soft sediment structures typically observed within the Carmel Fm support this hypothesis. Soft sediment deformation may induce polygonal faulting in the section of the Entrada Sandstone just above the Carmel Fm. The permeability of the polygonal deformation bands is approximately 10-14 to 10-13 m2, which is less than the permeability of the host, Entrada Sandstone (range 10-12 to 10-11 m2). The documented fault networks have important implications for evaluating the geometry of km-scale polygonal fault systems in the subsurface, top seal integrity, as well as constraining paleo-tectonic stress regimes.

  10. William Band at Yenching University

    Science.gov (United States)

    Hu, Danian

    2008-04-01

    William Band (1906-1993) has been widely remembered by his American colleagues and students as ``a fine physicist and teacher,'' who taught at Washington State University in Pullman between 1949 and 1971 and authored Introduction to Quantum Statistics (1954) and Introduction to Mathematical Physics (1959). Not many, however, knew much about Band's early career, which was very ``uncommon and eventful.'' Born in England, Band graduated from University of Liverpool in 1927 with an MsSc degree in physics. Instead of pursuing his Ph.D. at Cambridge, he chose to teach physics at Yenching University, a prestigious Christian university in Beijing, China. Arriving in 1929, Band established his career at Yenching, where he taught and researched the theory of relativity and quantum mechanics, pioneered the study on low-temperature superconductivity in China, founded the country's first graduate program in physics, and chaired the Physics Department for 10 years until he fled from Yenching upon hearing of the attack on Pearl Harbor. It took him two years to cross Japanese occupied areas under the escort of the Communist force; he left China in early 1945. This presentation will explore Band's motivation to work in China and his contributions to the Chinese physics research and education.

  11. Magnetic Field Calculator

    Data.gov (United States)

    National Oceanic and Atmospheric Administration, Department of Commerce — The Magnetic Field Calculator will calculate the total magnetic field, including components (declination, inclination, horizontal intensity, northerly intensity,...

  12. Acoustic band gaps of the woodpile sonic crystal with the simple cubic lattice

    Energy Technology Data Exchange (ETDEWEB)

    Wu, Liang-Yu; Chen, Lien-Wen, E-mail: chenlw@mail.ncku.edu.t [Department of Mechanical Engineering, National Cheng Kung University, Tainan 70101, Taiwan (China)

    2011-02-02

    This study theoretically and experimentally investigates the acoustic band gap of a three-dimensional woodpile sonic crystal. Such crystals are built by blocks or rods that are orthogonally stacked together. The adjacent layers are perpendicular to each other. The woodpile structure is embedded in air background. Their band structures and transmission spectra are calculated using the finite element method with a periodic boundary condition. The dependence of the band gap on the width of the stacked rods is discussed. The deaf bands in the band structure are observed by comparing with the calculated transmission spectra. The experimental transmission spectra for the {Gamma}-X and {Gamma}-X' directions are also presented. The calculated results are compared with the experimental results.

  13. Analysis of compressive failure of layered materials by kink band broadening

    DEFF Research Database (Denmark)

    Jensen, Henrik Myhre

    1999-01-01

    Failure by steady state kink band broadening in uni-directional fibre composites or layered materials is analysed. An incremental scheme for calculation of kink band broadening stresses and lock-up conditions in the band for arbitrary material behaviour is presented. The method is illustrated...... by material data which are representative for polymer matrix composites for which experimental work exists. (C) 1999 Elsevier Science Ltd. All rights reserved....

  14. Photoionization bands of rubidium molecule

    Science.gov (United States)

    Rakić, M.; Pichler, G.

    2018-03-01

    We studied the absorption spectrum of dense rubidium vapor generated in a T-type sapphire cell with a special emphasis on the structured photoionization continuum observed in the 200-300 nm spectral region. The photoionization spectrum has a continuous atomic contribution with a pronounced Seaton-Cooper minimum at about 250 nm and a molecular photoionization contribution with many broad bands. We discuss the possible origin of the photoionization bands as stemming from the absorption from the ground state of the Rb2 molecule to excited states of Rb2+* and to doubly excited autoionizing states of Rb2** molecule. All these photoionization bands are located above the Rb+ and Rb2+ ionization limits.

  15. The Electronic Band Structure of Platinum Oxide (PtO) | Omehe ...

    African Journals Online (AJOL)

    It was found out that the LDA calculation of bulk PtO predicted a metallic nature in agreement with previous LDA and GGA calculations but in disagreement with the semiconductor nature favored by experiment. Our LDA+U calculation for both methods predicted PtO to be a semiconductor with a band gap value of 1.4 eV ...

  16. Band-in-band segregation of multidisperse granular mixtures

    NARCIS (Netherlands)

    Newey, M.; Ozik, J.; van der Meer, S.M.

    2004-01-01

    Radial and axial segregation is investigated experimentally in polydisperse mixtures of granular materials rotated in a long, partly filled, horizontal cylinder. Radial segregation by size is observed in all polydisperse mixtures. Axial segregation, with smaller-size particles forming bands within

  17. Search for superdeformed bands in {sup 154}Dy

    Energy Technology Data Exchange (ETDEWEB)

    Nisius, D.; Janssens, R.V.F.; Khoo, T.L. [and others

    1995-08-01

    The island of superdeformation in the vicinity of the doubly magic {sup 152}Dy yrast superdeformed (SD) band is thought to be well understood in the framework of cranked mean field calculations. In particular, the calculations suggested that in {sup 154}Dy there should be no yrast or near yrast SD minimum in the 40-60 h spin range, where SD bands in this mass region are thought to be {sup 153}Dy nucleus, it is populated. However, with the presence of five SD bands in the neighboring necessary to ascertain if the addition of one single neutron diminishes the importance of shell effects to the extent that superdeformation can no longer be sustained. In an experiment utilizing the increased resolving power of the early implementation phase of Gammasphere, the reaction {sup 122}Sn({sup 36}S,4n) at 165 MeV was employed to populate high spin states in {sup 154}Dy. In a four-day run with 36 detectors, over one billion triple and higher fold coincidence events were recorded. One new SD band was identified and was assigned to {sup 154}Dy. From comparisons with the Im{sup (2)} moments of inertia of the SD bands in {sup 152}Dy and {sup 153}Dy, a configuration based on (514)9/2{sup 2} neutrons coupled to the {sup 152}Dy SD core was proposed. One unexpected and as yet unexplained feature of this new SD band is that the transition energies are almost identical to those of an excited SD band in {sup 153}Dy. It is also worth noting that the feeding of the yrast states is similar to that achieved by the deexcitation from the ensemble of all entry states in the reaction. This observation emphasizes the statistical nature of the decay-out process. A paper reporting these results was accepted for publication.

  18. Radiology of vertical banded gastroplasty

    International Nuclear Information System (INIS)

    Leekam, R.N.; Deitel, M.; Shankar, L.; Salsberg, B.

    1987-01-01

    Vertical banded gastroplasty is now the most common procedure for the surgical treatment of obesity. In the past 4 years 120 patients have been referred for radiologic examination. This exhibit describes the normal and abnormal findings in many of these patients. The authors divided radiologic abnormalities into three groups: abnormalities of the partition, abnormalities of the banded channel, and ulcers and extragastric leaks. The authors' examination technique has been adapted from those described by others, our important addition being the preliminary precontrast film, on which the staple lines can be examined. This has proved most effective in the detection of partition defects

  19. Spins of superdeformed band in {sup 192}Hg

    Energy Technology Data Exchange (ETDEWEB)

    Lauritsen, T.; Khoo, T.L.; Henry, R.G. [and others

    1995-08-01

    Determination of the spins of SD states is the most important challenge in the study of superdeformation. Knowledge of the spin will provide crucial information on SD bands, in particular on the fascinating phenomenon of bands with identical energies and moments of inertia. Angular distribution coefficients of the {gamma}rays decaying out of the {sup 192}Hg SD band were determined using Eurogam data. These coefficients, as well as the spectral shape and multiplicity of the spectrum, are compared with the results of calculations, thereby providing a check on these calculations. From the measured decay multiplicity and the calculated average spin removed per photon (0.3 h), we deduce the average spin {bar I}{sub decay} removed by the {gamma} rays connecting SD and normal states. The spin I{sub SD} of the SD band from which the decay occurs is given by I{sub SD} = {bar I} decay + {bar I} ND, where {bar I} ND is the average spin removed by the normal yrast states. The state from which the major decay out of the SD band occurs is found to have spin 9.5 {plus_minus} 0.8 h. Since angular momentum is (quantized), this leads to a spin assignment of 9 or 10 h. The latter value is favored since the yrast band in the SD well must have only even spin values. This constitutes the first deduction of spin from data in the mass 150 and 190 regions. The spin of 10 h agrees with the spin which is inferred from a model, using the observed moment of inertia (Im){sup (2)}{omega}.

  20. X-Band CubeSat Communication System Demonstration

    Science.gov (United States)

    Altunc, Serhat; Kegege, Obadiah; Bundick, Steve; Shaw, Harry; Schaire, Scott; Bussey, George; Crum, Gary; Burke, Jacob C.; Palo, Scott; O'Conor, Darren

    2015-01-01

    Today's CubeSats mostly operate their communications at UHF- and S-band frequencies. UHF band is presently crowded, thus downlink communications are at lower data rates due to bandwidth limitations and are unreliable due to interference. This research presents an end-to-end robust, innovative, compact, efficient and low cost S-band uplink and X-band downlink CubeSat communication system demonstration between a balloon and a Near Earth Network (NEN) ground system. Since communication systems serve as umbilical cords for space missions, demonstration of this X-band communication system is critical for successfully supporting current and future CubeSat communication needs. This research has three main objectives. The first objective is to design, simulate, and test a CubeSat S- and X-band communication system. Satellite Tool Kit (STK) dynamic link budget calculations and HFSS Simulations and modeling results have been used to trade the merit of various designs for small satellite applications. S- and X-band antennas have been tested in the compact antenna test range at Goddard Space Flight Center (GSFC) to gather radiation pattern data. The second objective is simulate and test a CubeSat compatible X-band communication system at 12.5Mbps including S-band antennas, X-band antennas, Laboratory for Atmospheric and Space Physics (LASP) /GSFC transmitter and an S-band receiver from TRL-5 to TRL-8 by the end of this effort. Different X-band communication system components (antennas, diplexers, etc.) from GSFC, other NASA centers, universities, and private companies have been investigated and traded, and a complete component list for the communication system baseline has been developed by performing analytical and numerical analysis. This objective also includes running simulations and performing trades between different X-band antenna systems to optimize communication system performance. The final objective is to perform an end-to-end X-band CubeSat communication system

  1. Relaxation and cross section effects in valence band photoemission spectroscopy

    International Nuclear Information System (INIS)

    McFeely, F.R.

    1976-09-01

    Various problems relating to the interpretation of valence band x-ray photoemission (XPS) spectra of solids are discussed. The experiments and calculations reported herein deal with the following questions: (1) To what extent do many-body effects manifest themselves in an XPS valence band spectrum, and thus invalidate a direct comparison between the photoemission energy distribution, I(E), and the density of states, N(E), calculated on the basis of ground-state one-electron theory. (2) The effect of the binding-energy-dependent photoemission cross section on I(E) at XPS energies. (3) In favorable cases indicated by (1) and (2) we examine the effect of the interaction of the crystal field with the apparent spin-orbit splittings of core levels observed in XPS spectra. (4) The use of tight binding band structure calculations to parameterize the electronic band structure from XPS and other data is described. (5) The use of high energy angle-resolved photoemission on oriented single crystals to gain orbital symmetry information is discussed. (6) The evolution of the shape of the photoemission energy distribution (of polycrystalline Cu) as a function of photon energy from 50 less than or equal h ω less than or equal 175 is discussed

  2. Broad-Band Spectral Indices Variability of BL Lacertae by Wavelet ...

    Indian Academy of Sciences (India)

    2016-01-27

    Jan 27, 2016 ... We compile R-band data and radio 22 GHz database from the available literature to build the light curves and to calculate broad-band spectral indices. This paper ... Yunnan Astronomical Observatory, National Astronomical Observatory, Chinese Academy of Science, Kunming, Yunnan 650011, China.

  3. Optically detecting spin-split bands in semiconductors in magnetic fields

    Science.gov (United States)

    Pan, X.; Sun, Y.; Saha, D.; Sanders, G. D.; Santos, M. B.; Doezema, R. E.; Hayes, S.; Khodaparast, G.; Munekata, H.; Matsuda, Y. H.; Kono, J.; Stanton, C. J.

    2012-10-01

    We report on combined theoretical and experimental studies of spin-split bands in semiconductors in magnetic fields. We have studied a wide range of systems including: 1) electron and valence band splitting in dilute magnetically doped semiconductors (DMS) systems like InMnAs, 2) electron and valence band splitting in strained InSb/AlInSb heterostructures and 3) valence band splitting in GaAs. The systems have been studied with a variety of experimental techniques including: i) ultra-high magnetic field cyclotron resonance ii) magnetoabsorption and iii) optically pumped NMR (OPNMR). Calculations are based on the 8-band Pidgeon-Brown model generalized to include the effects of the quantum confinement potential as well as pseudomorphic strain at the interfaces and sp-d coupling between magnetic impurities and conduction band electrons and valence band holes. Optical properties are calculated within the golden rule approximation and compared with experiments. Detailed comparison to experiment allows one to accurately determine conduction and valence band parameters including effective masses and g-factors. Results for InMnAs show shifts in the cyclotron resonance peaks with Mn doping. For InSb, we find a sensitive dependence of the elecronic structure on the strain at the pseudomorphic interfaces. For GaAs, we show that OPNMR allows us to spin-resolve the valence bands and that structure in the OPNMR signal is dominated by the weaker light hole to conduction band Landau level transitions.

  4. Limitations to band gap tuning in nitride semiconductor alloys

    DEFF Research Database (Denmark)

    Gorczyca, I.; Suski, T.; Christensen, Niels Egede

    2010-01-01

    Relations between the band gaps of nitride alloys and their lattice parameters are presented and limits to tuning of the fundamental gap in nitride semiconductors are set by combining a large number of experimental data with ab initio theoretical calculations. Large band gap bowings obtained...... theoretically for GaxAl1-xN, InxGa1-xN, and InxAl1-xN for uniform as well as clustered arrangements of the cation atoms are considered in the theoretical analysis. It is shown that indium plays a particular role in nitride alloys being responsible for most of the observed effects....

  5. An algebraic approach to scattering and band structure problems

    International Nuclear Information System (INIS)

    Alhassid, Y.

    1984-01-01

    It is shown that both bound and scattering states of a class of potentials are related to the unitary representations of certain groups. For such systems the scattering matrix can be calculated in a completely algebraic way through the use of the Euclidean group to describe asymptotic behaviour. The band structures associated with a family of periodic potentials can also be obtained from the group theory. These results suggest that an algebraic approach to scattering and band structure problems similar to that applied to bound states is possible

  6. Signature splitting in two quasiparticle rotational bands of 180, 182 Ta

    Indian Academy of Sciences (India)

    quasiparticle rotor model. The phase as well as magnitudeof the experimentally observed signature splitting in K π = 1 + band of 180 Ta, which could not be explained in earlier calculations, is successfully reproduced. The conflict regarding placement of ...

  7. Correlations in a band insulator

    Czech Academy of Sciences Publication Activity Database

    Sentef, M.; Kuneš, Jan; Werner, P.; Kampf, A. P.

    2009-01-01

    Roč. 80, č. 15 (2009), 155116/1-155116/7 ISSN 1098-0121 Institutional research plan: CEZ:AV0Z10100521 Keywords : electronic correlations * dynamical mean-field theory * band insulator Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 3.475, year: 2009

  8. Metaphyseal bands in osteogenesis imperfecta

    Directory of Open Access Journals (Sweden)

    Suresh S

    2010-01-01

    Full Text Available An increasing number of patients with osteogenesis imperfecta are undergoing pamidronate therapy to prevent the incidence of fragility fractures. The authors herein report a child aged 3 years who received five cycles of pamidronate, resulting in metaphyseal bands, known as "zebra lines."

  9. Singing in the Band Rehearsal.

    Science.gov (United States)

    Wolbers, Mark

    2002-01-01

    Explains how singing can be incorporated into the band rehearsal. Discusses how to improve student aural skills by including singing in the rehearsal and the benefits of having students sing. Describes how music teachers can use songs or chorales in the classroom. (CMK)

  10. Band structure and orbital character of monolayer MoS2 with eleven-band tight-binding model

    Science.gov (United States)

    Shahriari, Majid; Ghalambor Dezfuli, Abdolmohammad; Sabaeian, Mohammad

    2018-02-01

    In this paper, based on a tight-binding (TB) model, first we present the calculations of eigenvalues as band structure and then present the eigenvectors as probability amplitude for finding electron in atomic orbitals for monolayer MoS2 in the first Brillouin zone. In these calculations we are considering hopping processes between the nearest-neighbor Mo-S, the next nearest-neighbor in-plan Mo-Mo, and the next nearest-neighbor in-plan and out-of-plan S-S atoms in a three-atom based unit cell of two-dimensional rhombic MoS2. The hopping integrals have been solved in terms of Slater-Koster and crystal field parameters. These parameters are calculated by comparing TB model with the density function theory (DFT) in the high-symmetry k-points (i.e. the K- and Γ-points). In our TB model all the 4d Mo orbitals and the 3p S orbitals are considered and detailed analysis of the orbital character of each energy level at the main high-symmetry points of the Brillouin zone is described. In comparison with DFT calculations, our results of TB model show a very good agreement for bands near the Fermi level. However for other bands which are far from the Fermi level, some discrepancies between our TB model and DFT calculations are observed. Upon the accuracy of Slater-Koster and crystal field parameters, on the contrary of DFT, our model provide enough accuracy to calculate all allowed transitions between energy bands that are very crucial for investigating the linear and nonlinear optical properties of monolayer MoS2.

  11. 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.

  12. 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

  13. Analysis and enhancement of flexural wave stop bands in 2D periodic plates

    International Nuclear Information System (INIS)

    Song, Yubao; Feng, Leping; Wen, Jihong; Yu, Dianlong; Wen, Xisen

    2015-01-01

    The band structure and enhancement of flexural wave stop bands in a 2D periodic plate are investigated. A unified method for analysing and designing the stop band of the plates with various attached structures is proposed. The effect of attached structures is considered based on their equivalent parameters (added equivalent mass and equivalent moment of inertia). The influences of the equivalent parameters on the band structures are studied. Three cases are considered: adding pure equivalent mass, pure equivalent moment of inertia and the combination of these two. The stop bands are enhanced via the multi interaction between the host plate and the attached structure. The enhancement pattern is determined, and several ways to obtain a wider combined stop band are presented. The frequency response functions of corresponding finite periodic plates are calculated to verify the stop bands and their enhancement in a number of typical cases. - Highlights: • A unified method for studying the stop band of the plates with various simplified attached structures is proposed. • The enhancement of flexural wave stop bands in a 2D phononic plate is investigated. • The stop bands are widened via multi interaction between the host plate and the attached structure. • The enhancement pattern is determined and several ways to get a wider stop band are presented

  14. Search for excited superdeformed bands in {sup 151}Dy

    Energy Technology Data Exchange (ETDEWEB)

    Nisius, D.; Janssens, R.V.F.; Crowell, B. [and others

    1995-08-01

    Following the first report of superdeformed (SD) bands with identical transition energies in the pairs ({sup 151}Tb*,{sup 152}Dy), ({sup 150}Gd*, {sup 151}Tb) and ({sup 153}Dy*, {sup 152}Dy) (where * denotes an excited SD band), it was proposed by Nazarewicz et al. that the observations could be understood in a strong-coupling approach if pseudo SU(3) symmetry were invoked. In this model there are three limiting values of the decoupling parameter; i.e. a = 0, {plus_minus}1. In the first two cases mentioned above the pairs of bands have nearly identical transition energies and are interpreted as proton excitations involving the [200]1/2 pseudospin orbital coupled to the {sup 152}Dy core, for which the value of the decoupling parameter is calculated to be a =+1.

  15. Phonon band structures of the three dimensional latticed pentamode metamaterials

    Directory of Open Access Journals (Sweden)

    Guan Wang

    2017-02-01

    Full Text Available The artificially designed three-dimensional (3D pentamode metamaterials have such an extraordinary characteristic that the solid materials behave like liquids. Meanwhile, the ideal structure of the pentamode metamaterials arranges in the same way as that of the diamond crystals. In the present research, we regard three types of pentamode metamaterials derived from the 3D crystal lattices as research objects. The phonon band structures of the candidate pentamode structures are calculated by using the finite element method (FEM. We illustrate the relation between the ratio of the bulk modulus B and the shear modulus G of different combinations of D and d. Finally, we find out the relationship between the phonon band structure and the structure parameters. It is useful for generating the phonon band structure and controlling elastic wave propagation.

  16. Band structure analysis in SiGe nanowires

    International Nuclear Information System (INIS)

    Amato, Michele; Palummo, Maurizia; Ossicini, Stefano

    2012-01-01

    One of the main challenges for Silicon-Germanium nanowires (SiGe NWs) electronics is the possibility to modulate and engine their electronic properties in an easy way, in order to obtain a material with the desired electronic features. Diameter and composition constitute two crucial ways for the modification of the band gap and of the band structure of SiGe NWs. Within the framework of density functional theory we present results of ab initio calculations regarding the band structure dependence of SiGe NWs on diameter and composition. We point out the main differences with respect to the case of pure Si and Ge wires and we discuss the particular features of SiGe NWs that are useful for future technological applications.

  17. Band structure analysis in SiGe nanowires

    Energy Technology Data Exchange (ETDEWEB)

    Amato, Michele [' Centro S3' , CNR-Istituto Nanoscienze, via Campi 213/A, 41100 Modena (Italy); Dipartimento di Scienze e Metodi dell' Ingegneria, Universita di Modena e Reggio Emilia, via Amendola 2 Pad. Morselli, I-42100 Reggio Emilia (Italy); Palummo, Maurizia [European Theoretical Spectroscopy Facility (ETSF) (Italy); CNR-INFM-SMC, Dipartimento di Fisica, Universita di Roma, ' Tor Vergata' , via della Ricerca Scientifica 1, 00133 Roma (Italy); Ossicini, Stefano, E-mail: stefano.ossicini@unimore.it [' Centro S3' , CNR-Istituto Nanoscienze, via Campi 213/A, 41100 Modena (Italy) and Dipartimento di Scienze e Metodi dell' Ingegneria, Universita di Modena e Reggio Emilia, via Amendola 2 Pad. Morselli, I-42100 Reggio Emilia (Italy) and European Theoretical Spectroscopy Facility - ETSF (Italy) and Centro Interdipartimentale ' En and Tech' , Universita di Modena e Reggio Emilia, via Amendola 2 Pad. Morselli, I-42100 Reggio Emilia (Italy)

    2012-06-05

    One of the main challenges for Silicon-Germanium nanowires (SiGe NWs) electronics is the possibility to modulate and engine their electronic properties in an easy way, in order to obtain a material with the desired electronic features. Diameter and composition constitute two crucial ways for the modification of the band gap and of the band structure of SiGe NWs. Within the framework of density functional theory we present results of ab initio calculations regarding the band structure dependence of SiGe NWs on diameter and composition. We point out the main differences with respect to the case of pure Si and Ge wires and we discuss the particular features of SiGe NWs that are useful for future technological applications.

  18. Plasmon-polaritonic bands in sequential doped graphene superlattices

    Science.gov (United States)

    Ramos-Mendieta, Felipe; Palomino-Ovando, Martha; Hernández-López, Alejandro; Fuentecilla-Cárcamo, Iván

    Doped graphene has the extraordinary quality of supporting two types of surface excitations that involve electric charges (the transverse magnetic surface plasmons) or electric currents (the transverse electric modes). We have studied numerically the collective modes that result from the coupling of surface plasmons in doped graphene multilayers. By use of structured supercells with fixed dielectric background and inter layer separation, we found a series of plasmon-polaritonic bands of structure dependent on the doping sequence chosen for the graphene sheets. Periodic and quasiperiodic sequences for the graphene chemical potential have been studied. Our results show that transverse magnetic bands exist only in the low frequency regime but transverse electric bands arise within specific ranges of higher frequencies. Our calculations are valid for THz frequencies and graphene sheets with doping levels between 0.1 eV and 1.2 eV have been considered. AHL and IFC aknowledge fellowship support from CONACYT México.

  19. A new perspective for analyzing complex band structures of phononic crystals

    Science.gov (United States)

    Meng, Lingkai; Shi, Zhifei; Cheng, Zhibao

    2018-03-01

    Rewriting the formulation of the Bloch waves, this paper presents a new perspective for analyzing the complex band structures of the in-plane waves in 2D phononic crystals. Using the proposed formulation, a new finite element based method is developed for analyzing 2D periodic systems. The results of the validation example prove that the proposed method can provide exact solutions for both the real and complex band structures of 2D periodic systems. Furthermore, using the proposed method, the complex band structures of a 2D periodic structure are calculated. The physical meanings of the obtained complex band structures are discussed by performing the wave mode analysis.

  20. Chiral geometry of higher excited bands in triaxial nuclei with particle-hole configuration

    Science.gov (United States)

    Chen, Q. B.; Yao, J. M.; Zhang, S. Q.; Qi, B.

    2010-12-01

    The lowest six rotational bands have been studied in the particle-rotor model with the particle-hole configuration πh11/21⊗νh11/2-1 and different values of the triaxiality parameter γ. Both constant and spin-dependent variable moments of inertia (CMI and VMI, respectively) are introduced. The energy spectra, electromagnetic transition probabilities, angular momentum components, and K distribution are examined. It is shown that, besides bands 1 and 2, the predicted bands 3 and 4 in the calculations with both CMI and VMI for atomic nuclei with γ=30° could be interpreted as chiral doublet bands.

  1. Band Anticrossing in Highly Mismatched Compound Semiconductor Alloys

    Science.gov (United States)

    Yu, Kin Man; Wu, J.; Walukiewicz, W.; Ager, J. W.; Haller, E. E.; Miotkowski, I.; Su, Ching-Hua; Curreri, Peter A. (Technical Monitor)

    2001-01-01

    interaction between localized Se states and the conduction band. On the other hand we show that the large band gap reduction observed on the Se-rich side of the alloy system is a result of an interaction between the localized Te level and the valence bands. This interaction leads to the formation of a Te-like valence band edge that strongly interacts with the light hole valence band. Calculations based on a modified k(sup dot)p model account for the reduction of the band gap and the large increase of the spin-orbit splitting observed in Se-rich ZnSe(sub y)Te(sub 1-y) alloys. We will also discuss the importance of these new results for understanding of the electronic structure and band offsets in other highly mismatched alloy systems.

  2. Linear methods in band theory

    DEFF Research Database (Denmark)

    Andersen, O. Krogh

    1975-01-01

    Two approximate methods for solving the band-structure problem in an efficient and physically transparent way are presented and discussed in detail. The variational principle for the one-electron Hamiltonian is used in both schemes, and the trial functions are linear combinations of energy......-independent augmented plane waves (APW) and muffin-tin orbitals (MTO), respectively. The secular equations are therefore eigenvalue equations, linear in energy. The trial functions are defined with respect to a muffin-tin (MT) potential and the energy bands depend on the potential in the spheres through potential...... parameters which describe the energy dependence of the logarithmic derivatives. Inside the spheres, the energy-independent APW is that linear combination of an exact solution, at the arbitrary but fixed energy Eν, and its energy derivative which matches continuously and differentiably onto the plane...

  3. The use of bulk states to accelerate the band edge statecalculation of a semiconductor quantum dot

    Energy Technology Data Exchange (ETDEWEB)

    Vomel, Christof; Tomov, Stanimire Z.; Wang, Lin-Wang; Marques,Osni A.; Dongarra, Jack J.

    2006-05-10

    We present a new technique to accelerate the convergence of the folded spectrum method in empirical pseudopotential band edge state calculations for colloidal quantum dots. We use bulk band states of the materials constituent of the quantum dot to construct initial vectors and a preconditioner. We apply these to accelerate the convergence of the folded spectrum method for the interior states at the top of the valence and the bottom of the conduction band. For large CdSe quantum dots, the number of iteration steps until convergence decreases by about a factor of 4 compared to previous calculations.

  4. Direct Band Gap Gallium Antimony Phosphide (GaSbxP1−x) Alloys

    OpenAIRE

    H. B. Russell; A. N. Andriotis; M. Menon; J. B. Jasinski; A. Martinez-Garcia; M. K. Sunkara

    2016-01-01

    Here, we report direct band gap transition for Gallium Phosphide (GaP) when alloyed with just 1?2 at% antimony (Sb) utilizing both density functional theory based computations and experiments. First principles density functional theory calculations of GaSbxP1?x alloys in a 216 atom supercell configuration indicate that an indirect to direct band gap transition occurs at x?=?0.0092 or higher Sb incorporation into GaSbxP1?x. Furthermore, these calculations indicate band edge straddling of the h...

  5. NCenter wide band neutrino beam

    International Nuclear Information System (INIS)

    Stutte, L.G.

    1985-01-01

    This memo describes the physical properties of the currently operating N-Center wide band neutrino beam---commonly called the triplet train, following a past tradition of a triplet lens configuration. In reality, in order to gain a larger momentum acceptance and to minimize the angular divergence of the beam, a quadruplet beam (4 lenses) employing point-to-parallel optics at a central momentum of 300 GeV was built. 6 refs., 13 figs., 1 tab

  6. [Gastric band erosion: Alternative management].

    Science.gov (United States)

    Echaverry-Navarrete, Denis José; Maldonado-Vázquez, Angélica; Cortes-Romano, Pablo; Cabrera-Jardines, Ricardo; Mondragón-Pinzón, Erwin Eduardo; Castillo-González, Federico Armando

    2015-01-01

    Obesity is a public health problem, for which the prevalence has increased worldwide at an alarming rate, affecting 1.7 billion people in the world. To describe the technique employed in incomplete penetration of gastric band where endoscopic management and/or primary closure is not feasible. Laparoscopic removal of gastric band was performed in five patients with incomplete penetrance using Foley catheterization in the perforation site that could lead to the development of a gastro-cutaneous fistula. The cases presented include a leak that required surgical lavage with satisfactory outcome, and one patient developed stenosis 3 years after surgical management, which was resolved endoscopically. In all cases, the penetration site closed spontaneously. Gastric band erosion has been reported in 3.4% of cases. The reason for inserting a catheter is to create a controlled gastro-cutaneous fistula, allowing spontaneous closure. Various techniques have been described: the totally endoscopic, hybrid techniques (endoscopic/laparoscopic) and completely laparoscopic. A technique is described here that is useful and successful in cases where the above-described treatments are not viable. Copyright © 2015. Published by Masson Doyma México S.A.

  7. Photovoltaic properties of low band gap ferroelectric perovskite oxides

    Science.gov (United States)

    Huang, Xin; Paudel, Tula; Dong, Shuai; Tsymbal, Evgeny

    2015-03-01

    Low band gap ferroelectric perovskite oxides are promising for photovoltaic applications due to their high absorption in the visible optical spectrum and a possibility of having large open circuit voltage. Additionally, an intrinsic electric field present in these materials provides a bias for electron-hole separation without requiring p-n junctions as in conventional solar cells. High quality thin films of these compounds can be grown with atomic layer precision allowing control over surface and defect properties. Initial screening based on the electronic band gap and the energy dependent absorption coefficient calculated within density functional theory shows that hexagonal rare-earth manganites and ferrites are promising as photovoltaic absorbers. As a model, we consider hexagonal TbMnO3. This compound has almost ideal band gap of about 1.4 eV, very high ferroelectric Curie temperature, and can be grown epitaxially. Additionally hexagonal TbMnO3 offers possibility of coherent structure with transparent conductor ZnO. We find that the absorption is sufficiently high and dominated by interband transitions between the Mn d-bands. We will present the theoretically calculated photovoltaic efficiency of hexagonal TbMnO3 and explore other ferroelectric perovskite oxides.

  8. Table of superdeformed nuclear bands and fission isomers

    Energy Technology Data Exchange (ETDEWEB)

    Firestone, R.B. [Lawrence Berkeley Lab., CA (United States); Singh, B. [McMaster Univ., Hamilton, ON (Canada)

    1994-06-01

    A minimum in the second potential well of deformed nuclei was predicted and the associated shell gaps are illustrated in the harmonic oscillator potential shell energy surface calculations shown in this report. A strong superdeformed minimum in {sup 152}Dy was predicted for {beta}{sub 2}-0.65. Subsequently, a discrete set of {gamma}-ray transitions in {sup 152}DY was observed and, assigned to the predicted superdeformed band. Extensive research at several laboratories has since focused on searching for other mass regions of large deformation. A new generation of {gamma}-ray detector arrays is already producing a wealth of information about the mechanisms for feeding and deexciting superdeformed bands. These bands have been found in three distinct regions near A=l30, 150, and 190. This research extends upon previous work in the actinide region near A=240 where fission isomers were identified and also associated with the second potential well. Quadrupole moment measurements for selected cases in each mass region are consistent with assigning the bands to excitations in the second local minimum. As part of our committment to maintain nuclear structure data as current as possible in the Evaluated Nuclear Structure Reference File (ENSDF) and the Table of Isotopes, we have updated the information on superdeformed nuclear bands. As of April 1994, we have complied data from 86 superdeformed bands and 46 fission isomers identified in 73 nuclides for this report. For each nuclide there is a complete level table listing both normal and superdeformed band assignments; level energy, spin, parity, half-life, magneto moments, decay branchings; and the energies, final levels, relative intensities, multipolarities, and mixing ratios for transitions deexciting each level. Mass excess, decay energies, and proton and neutron separation energies are also provided from the evaluation of Audi and Wapstra.

  9. Combination Bands of the Nonpolar OCS Dimer Involving Intermolecular Modes

    Science.gov (United States)

    Rezaei, M.; Oliaee, J. Norooz; Moazzen-Ahmadi, N.; McKellar, A. R. W.

    2012-06-01

    Spectra of the nonpolar carbonyl sulfide in the region of the OCS ν_1 fundamental band were observed in a supersonic slit-jet apparatus. The expansion gas was probed using radiation from a tunable diode laser employed in a rapid-scan signal averaging mode. Three bands centered at 2085.906, 2103.504, and 2114.979 cm-1 were observed and anlysed. The rotational assignment and fitting of the bands were made by fixing the lower state parameters to those for the ground state of nonpolar (OCS)_2, thus confirming that they were indeed combination bands of the of the most stable isomer of OCS dimer. The band centered at 2085.906 cm-1 is a combination of the forbidden A_g intramolecular mode plus the geared bend intermolecular mode and that centered at 2114.979 cm-1 is a combination of the allowed B_u intramolecular mode plus the intermolecular van der Waals stretch. The combination at 2103.504 cm-1 can be assigned as a band whose upper state involves four quanta of the intramolecular bend or the B_u intramolecular mode plus two quanta of the intermolecular torsional mode. Isotopic work is needed to conclusively identify the vibrational assignment of this band. Our experimental frequencies for the geared bend and van der Waals modes are in good agreement with a recent high level ab initio calculation by Brown et al. J. Brown, Xiao-Gang Wang, T. Carrington Jr. and Richard Dawes, Journal of Chemical Physics, submitted.

  10. Table of superdeformed nuclear bands and fission isomers

    International Nuclear Information System (INIS)

    Firestone, R.B.; Singh, B.

    1994-06-01

    A minimum in the second potential well of deformed nuclei was predicted and the associated shell gaps are illustrated in the harmonic oscillator potential shell energy surface calculations shown in this report. A strong superdeformed minimum in 152 Dy was predicted for β 2 -0.65. Subsequently, a discrete set of γ-ray transitions in 152 DY was observed and, assigned to the predicted superdeformed band. Extensive research at several laboratories has since focused on searching for other mass regions of large deformation. A new generation of γ-ray detector arrays is already producing a wealth of information about the mechanisms for feeding and deexciting superdeformed bands. These bands have been found in three distinct regions near A=l30, 150, and 190. This research extends upon previous work in the actinide region near A=240 where fission isomers were identified and also associated with the second potential well. Quadrupole moment measurements for selected cases in each mass region are consistent with assigning the bands to excitations in the second local minimum. As part of our committment to maintain nuclear structure data as current as possible in the Evaluated Nuclear Structure Reference File (ENSDF) and the Table of Isotopes, we have updated the information on superdeformed nuclear bands. As of April 1994, we have complied data from 86 superdeformed bands and 46 fission isomers identified in 73 nuclides for this report. For each nuclide there is a complete level table listing both normal and superdeformed band assignments; level energy, spin, parity, half-life, magneto moments, decay branchings; and the energies, final levels, relative intensities, multipolarities, and mixing ratios for transitions deexciting each level. Mass excess, decay energies, and proton and neutron separation energies are also provided from the evaluation of Audi and Wapstra

  11. The Red Edge Problem in asteroid band parameter analysis

    Science.gov (United States)

    Lindsay, Sean S.; Dunn, Tasha L.; Emery, Joshua P.; Bowles, Neil E.

    2016-04-01

    Near-infrared reflectance spectra of S-type asteroids contain two absorptions at 1 and 2 μm (band I and II) that are diagnostic of mineralogy. A parameterization of these two bands is frequently employed to determine the mineralogy of S(IV) asteroids through the use of ordinary chondrite calibration equations that link the mineralogy to band parameters. The most widely used calibration study uses a Band II terminal wavelength point (red edge) at 2.50 μm. However, due to the limitations of the NIR detectors on prominent telescopes used in asteroid research, spectral data for asteroids are typically only reliable out to 2.45 μm. We refer to this discrepancy as "The Red Edge Problem." In this report, we evaluate the associated errors for measured band area ratios (BAR = Area BII/BI) and calculated relative abundance measurements. We find that the Red Edge Problem is often not the dominant source of error for the observationally limited red edge set at 2.45 μm, but it frequently is for a red edge set at 2.40 μm. The error, however, is one sided and therefore systematic. As such, we provide equations to adjust measured BARs to values with a different red edge definition. We also provide new ol/(ol+px) calibration equations for red edges set at 2.40 and 2.45 μm.

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

    Science.gov (United States)

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

    2013-08-01

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

  13. Macroscopic optical response and photonic bands

    International Nuclear Information System (INIS)

    Pérez-Huerta, J S; Luis Mochán, W; Ortiz, Guillermo P; Mendoza, Bernardo S

    2013-01-01

    We develop a formalism for the calculation of the macroscopic dielectric response of composite systems made of particles of one material embedded periodically within a matrix of another material, each of which is characterized by a well-defined dielectric function. The nature of these dielectric functions is arbitrary, and could correspond to dielectric or conducting, transparent or opaque, absorptive and dispersive materials. The geometry of the particles and the Bravais lattice of the composite are also arbitrary. Our formalism goes beyond the long-wavelength approximation as it fully incorporates retardation effects. We test our formalism through the study of the propagation of electromagnetic waves in two-dimensional photonic crystals made of periodic arrays of cylindrical holes in a dispersionless dielectric host. Our macroscopic theory yields a spatially dispersive macroscopic response which allows the calculation of the full photonic band structure of the system, as well as the characterization of its normal modes, upon substitution into the macroscopic field equations. We can also account approximately for the spatial dispersion through a local magnetic permeability and analyze the resulting dispersion relation, obtaining a region of left handedness. (paper)

  14. Investigation of band alignment in Co doped ZnO/ZnO heterostructure

    Science.gov (United States)

    Girish, Rajput, Parasmani; Nand, Mangla; Kumar, Manvendra; Gupta, Mukul; Jha, S. N.; Bhattacharyya, D.; Sahoo, N. K.

    2017-05-01

    The band alignment of Zn0.9Co0.1O/ZnO thin film heterostructure was investigated using photoelectron spectroscopy. The ZnO, Zn0.9Co0.1O and Zn0.9Co0.1O/ZnO thin film heterostructure has been prepared using RF ion beam sputtering, The band offset of prepared heterostructure were calculated form valance band maximum and core level peaks. The valance band and conduction band offset for Zn0.9Co0.1O/ZnO heterostructure thin film were found to be 0.36 eV and 0.51 eV, respectively, which indicates type-II band alignment in the Zn0.9Co0.1O/ZnO heterostructure.

  15. Dynamic analysis of slender launching system connected by clamp band joint using harmonic balance method

    International Nuclear Information System (INIS)

    Qin, Z Y; Yan, S Z; Chu, F L

    2013-01-01

    Clamp band joints are widely used to fasten spacecrafts onto launching systems. Due to the unilateral constraints and the frictional slippage at the joint interface, clamp band joints may bring nonlinearity into launching systems during launching process. In this paper, the dynamics of a slender launching system with clamp band joint is investigated using harmonic balance method. Firstly, the formulas for the joint stiffness of the clamp band joint are proposed. Then, the finite element model for the launch vehicle and the spacecraft connected by the clamp band joint is developed, where the clamp band joint is represented by a massless beam element. Finally, harmonic balance method is applied to calculate the steady state response of the launching system

  16. Shear-banding in Ti-6Al-4V

    Science.gov (United States)

    Swift, D. C.

    1994-07-01

    The yield stress of materials exhibiting work-hardening and thermal softening can reach a maximum, at which they are unstable to further strain. Deformation then localizes as shear bands. This critical strain has been calculated using parameters for the Steinberg-Guinan strength model. A simple model to predict the onset of shear-banding in the impact of flat-ended rods on plates produces results consistent with known experiments in steel/Ti-6Al-4V, using the calculated critical strain. Conduction effects can modify the critical strain by reducing the rate of thermal softening, introducing a dependence on strain rate. The magnitude of the conduction effects caused by a microstructure of spherical grains in a matrix and by solitary inclusions is estimated. Comparison with experiments indicates that the rate-dependence is consistent with conduction between the phases of the Ti-6Al-4V microstructure.

  17. More on Estimation of Banded and Banded Toeplitz Covariance Matrices

    OpenAIRE

    Berntsson, Fredrik; Ohlson, Martin

    2017-01-01

    In this paper we consider two different linear covariance structures, e.g., banded and bended Toeplitz, and how to estimate them using different methods, e.g., by minimizing different norms. One way to estimate the parameters in a linear covariance structure is to use tapering, which has been shown to be the solution to a universal least squares problem. We know that tapering not always guarantee the positive definite constraints on the estimated covariance matrix and may not be a suitable me...

  18. Energy Bands and Fermi Surface for beta-MgMh and beta-MgTl

    DEFF Research Database (Denmark)

    Skriver, Hans Lomholt

    1977-01-01

    surfaces are found to be sp-like but there are narrow 5d bands far below—and wide 3d and 6d bands far above—the Fermi levels. For β′-MgHg the calculated angular variation of extremal cross sections of the Fermi surface agrees very well with de Haas-van Alphen data and thereby provide an interpretation......The energy bands of ordered β′-MgHg and β′-MgTl have been calculated by the relativistic linear-muffintin-orbital method. We show how the gross features of the energy bands may be estimated from Wigner-Seitz rules. The densities of states are calculated and the heat capacities derived. The Fermi...

  19. Band Structures Analysis Method of Two-Dimensional Phononic Crystals Using Wavelet-Based Elements

    Directory of Open Access Journals (Sweden)

    Mao Liu

    2017-10-01

    Full Text Available A wavelet-based finite element method (WFEM is developed to calculate the elastic band structures of two-dimensional phononic crystals (2DPCs, which are composed of square lattices of solid cuboids in a solid matrix. In a unit cell, a new model of band-gap calculation of 2DPCs is constructed using plane elastomechanical elements based on a B-spline wavelet on the interval (BSWI. Substituting the periodic boundary conditions (BCs and interface conditions, a linear eigenvalue problem dependent on the Bloch wave vector is derived. Numerical examples show that the proposed method performs well for band structure problems when compared with those calculated by traditional FEM. This study also illustrates that filling fractions, material parameters, and incline angles of a 2DPC structure can cause band-gap width and location changes.

  20. Properties of Alpha Decay to Rotational Bands of Heavy Nuclei

    Science.gov (United States)

    Wang, Y. Z.; Gu, J. Z.; Dong, J. M.; Peng, B. B.

    In the framework of the generalized liquid drop model (GLDM) and improved Royer's formula, we investigate the branching ratios and half-lives of α-decay to the members of the ground-state rotational bands of heavy even-even Fm and No isotopes. The calculated results are in good agreement with the available experimental data and some useful predictions are provided for future experiments.

  1. Extended band anti-crossing model for dilute bismides

    Science.gov (United States)

    Hader, J.; Badescu, S. C.; Bannow, L. C.; Moloney, J. V.; Johnson, S. R.; Koch, S. W.

    2018-02-01

    Bandstructure properties of dilute bismide bulk systems are calculated using density functional theory. An extended band anti-crossing model is introduced to fit the obtained results. Using these as inputs for a fully microscopic many-body theory, absorption and photoluminescence spectra are computed for bulk and quantum-well systems. Comparison to experimental results identifies the applicability range of the new anti-crossing model.

  2. Bohr Hamiltonian with different mass parameters applied to band ...

    Indian Academy of Sciences (India)

    B(E2) values inside the ground-state band are calculated and compared with the available exper- imental data. Thus .... the axis of symmetry, and thus it cannot contribute to the value of K. Then, the value of. K is determined by ...... [34] M J Ermamatov, P C Srivastava, P R Fraser, P Stránský and I O Morales, Phys. Rev. C 85,.

  3. Reinnervation of Paralyzed Muscle by Nerve Muscle Endplate Band Grafting

    Science.gov (United States)

    2016-10-01

    x 3 mm), a nerve branch, intramuscular nerve terminals, and a motor endplate (MEP) band with numerous neuromuscular junctions. The superficial ...when muscle was stretched at optimal tension of 0.8 N. Maximal muscle force was calculated as average muscle contraction to 5 stimulation currents...force during the 200-millisecond contraction was identified, as well as initial passive tension before stimulation. The difference between themaximal

  4. Progress in calculations of the superconducting properties of transition metals

    International Nuclear Information System (INIS)

    Butler, W.H.

    1979-01-01

    First principles calculations of the electron--phonon parameters of d-band metals can now be performed to an accuracy of about 10% for averaged quantities such as the mass enhancement or the room temperature resistivity. Quantities such as the spectral function α 2 F(ω) or the phonon linewidth which describe the electron--phonon interaction in more detail can also be calculated. Agreement between calculated and experimental phonon linewidths is generally good but there are differences between the experimental and calculated versions of α 2 F(ω). Calculations of the thermodynamic critical field and the upper critical field for Nb agree well with experiment

  5. Core calculations of JMTR

    Energy Technology Data Exchange (ETDEWEB)

    Nagao, Yoshiharu [Japan Atomic Energy Research Inst., Oarai, Ibaraki (Japan). Oarai Research Establishment

    1998-03-01

    In material testing reactors like the JMTR (Japan Material Testing Reactor) of 50 MW in Japan Atomic Energy Research Institute, the neutron flux and neutron energy spectra of irradiated samples show complex distributions. It is necessary to assess the neutron flux and neutron energy spectra of an irradiation field by carrying out the nuclear calculation of the core for every operation cycle. In order to advance core calculation, in the JMTR, the application of MCNP to the assessment of core reactivity and neutron flux and spectra has been investigated. In this study, in order to reduce the time for calculation and variance, the comparison of the results of the calculations by the use of K code and fixed source and the use of Weight Window were investigated. As to the calculation method, the modeling of the total JMTR core, the conditions for calculation and the adopted variance reduction technique are explained. The results of calculation are shown. Significant difference was not observed in the results of neutron flux calculations according to the difference of the modeling of fuel region in the calculations by K code and fixed source. The method of assessing the results of neutron flux calculation is described. (K.I.)

  6. Band Subset Selection for Hyperspectral Image Classification

    Directory of Open Access Journals (Sweden)

    Chunyan Yu

    2018-01-01

    Full Text Available This paper develops a new approach to band subset selection (BSS for hyperspectral image classification (HSIC which selects multiple bands simultaneously as a band subset, referred to as simultaneous multiple band selection (SMMBS, rather than one band at a time sequentially, referred to as sequential multiple band selection (SQMBS, as most traditional band selection methods do. In doing so, a criterion is particularly developed for BSS that can be used for HSIC. It is a linearly constrained minimum variance (LCMV derived from adaptive beamforming in array signal processing which can be used to model misclassification errors as the minimum variance. To avoid an exhaustive search for all possible band subsets, two numerical algorithms, referred to as sequential (SQ and successive (SC algorithms are also developed for LCMV-based SMMBS, called SQ LCMV-BSS and SC LCMV-BSS. Experimental results demonstrate that LCMV-based BSS has advantages over SQMBS.

  7. Mechanism of photonic band gap, optical properties, tuning and applications

    International Nuclear Information System (INIS)

    Tiwari, A.; Johri, M.

    2006-05-01

    Mechanism of occurrence of Photonic Band Gap (PBG) is presented for 3-D structure using close packed face centered cubic lattice. Concepts and our work, specifically optical properties of 3-D photonic crystal, relative width, filling fraction, effective refractive index, alternative mechanism of photonic band gap scattering strength and dielectric contrast, effect of fluctuations and minimum refractive index contrast, are reported. The temperature tuning and anisotropy of nematic and ferroelectric liquid crystal infiltrated opal for different phase transitions are given. Effective dielectric constant with filling fraction using Maxwell Garnet theory (MG), multiple modified Maxwell Garnet (MMMG) and Effective Medium theory (EM) and results are compared with experiment to understand the occurrence of PBG. Our calculations of Lamb shifts including fluctuations are given and compared with those of literature values. We have also done band structure calculations including anisotropy and compared isotropic characteristic of liquid crystal. A possibility of lowest refractive index contrast useful for the fabrication of PBG is given. Our calculations for relative width as a function of refractive index contrast are reported and comparisons with existing theoretical and experimental optimal values are briefed. Applications of photonic crystals are summarized. The investigations conducted on PBG materials and reported here may pave the way for understanding the challenges in the field of PBG. (author)

  8. Hubbard-U band-structure methods

    DEFF Research Database (Denmark)

    Albers, R.C.; Christensen, Niels Egede; Svane, Axel

    2009-01-01

    The last decade has seen a large increase in the number of electronic-structure calculations that involve adding a Hubbard term to the local-density approximation band-structure Hamiltonian. The Hubbard term is then determined either at the mean-field level or with sophisticated many......-body techniques such as using dynamical mean-field theory. We review the physics underlying these approaches and discuss their strengths and weaknesses in terms of the larger issues of electronic structure that they involve. In particular, we argue that the common assumptions made to justify such calculations...

  9. Deformation bands in porous sandstones their microstructure and petrophysical properties

    Energy Technology Data Exchange (ETDEWEB)

    Torabi, Anita

    2007-12-15

    deformation bands are characterized by strain hardening, these new bands feature a central slip surface, which indicates late strain softening. They lack the characteristic compaction envelop, and are typified by higher porosity and lower permeability than previously-described cataclastic deformation bands. Intense background fracturing of the host rock and significant initial porosity are considered to be important in creating these newly-discovered deformation bands. In a related study, we investigate, for millimeter- wide deformation bands, the scale limitation inherent in laboratory measurements of porosity and permeability. The scale limitations imposed by the deformation band relative to the physical sample size motivated us to develop a new method for determining porosity and permeability based on image processing. While plug measurements measure the effective permeability across a 25.4 mm (1 inch) long sample, which includes both host rock and deformation band, the method presented here provides a means to estimate porosity and permeability of deformation band on microscale. This method utilizes low-order (one- and two orders) spatial correlation functions to analyze high-resolution, high-magnification backscatter images, to estimate the porosity and specific surface area of the pore-grain interface in the deformed sandstones. Further, this work demonstrates the use of a modified version of the Kozeny-Carmen relation to calculate permeability by using porosity and specific surface area obtained through the image processing. The result shows that permeability difference between the band and the host rock is up to four orders of magnitude. Moreover, the porosities and permeabilities estimated from image processing are lower than those obtained from their plug measurements; hence the traditional laboratory measurements have been overestimating permeability because of the previously-unrecognized scale problem. In addition, the image processing results clearly show that

  10. A PHOTONIC BAND GAP FIBRE

    DEFF Research Database (Denmark)

    1999-01-01

    An optical fibre having a periodicidal cladding structure provididing a photonic band gap structure with superior qualities. The periodical structure being one wherein high index areas are defined and wherein these are separated using a number of methods. One such method is the introduction...... of additional low index elements, another method is providing elongated elements deformed in relation to a circular cross section. Also described is a cladding structure comprising elongated elements of a material having an index of refraction higher than that of the material adjacent thereto. Using...

  11. Electrical installation calculations basic

    CERN Document Server

    Kitcher, Christopher

    2013-01-01

    All the essential calculations required for basic electrical installation workThe Electrical Installation Calculations series has proved an invaluable reference for over forty years, for both apprentices and professional electrical installation engineers alike. The book provides a step-by-step guide to the successful application of electrical installation calculations required in day-to-day electrical engineering practice. A step-by-step guide to everyday calculations used on the job An essential aid to the City & Guilds certificates at Levels 2 and 3Fo

  12. Electrical installation calculations advanced

    CERN Document Server

    Kitcher, Christopher

    2013-01-01

    All the essential calculations required for advanced electrical installation workThe Electrical Installation Calculations series has proved an invaluable reference for over forty years, for both apprentices and professional electrical installation engineers alike. The book provides a step-by-step guide to the successful application of electrical installation calculations required in day-to-day electrical engineering practiceA step-by-step guide to everyday calculations used on the job An essential aid to the City & Guilds certificates at Levels 2 and 3For apprentices and electrical installatio

  13. Evapotranspiration Calculator Desktop Tool

    Science.gov (United States)

    The Evapotranspiration Calculator estimates evapotranspiration time series data for hydrological and water quality models for the Hydrologic Simulation Program - Fortran (HSPF) and the Stormwater Management Model (SWMM).

  14. Waste Package Lifting Calculation

    International Nuclear Information System (INIS)

    H. Marr

    2000-01-01

    The objective of this calculation is to evaluate the structural response of the waste package during the horizontal and vertical lifting operations in order to support the waste package lifting feature design. The scope of this calculation includes the evaluation of the 21 PWR UCF (pressurized water reactor uncanistered fuel) waste package, naval waste package, 5 DHLW/DOE SNF (defense high-level waste/Department of Energy spent nuclear fuel)--short waste package, and 44 BWR (boiling water reactor) UCF waste package. Procedure AP-3.12Q, Revision 0, ICN 0, calculations, is used to develop and document this calculation

  15. Radar Signature Calculation Facility

    Data.gov (United States)

    Federal Laboratory Consortium — FUNCTION: The calculation, analysis, and visualization of the spatially extended radar signatures of complex objects such as ships in a sea multipath environment and...

  16. Electronics Environmental Benefits Calculator

    Data.gov (United States)

    U.S. Environmental Protection Agency — The Electronics Environmental Benefits Calculator (EEBC) was developed to assist organizations in estimating the environmental benefits of greening their purchase,...

  17. Prenatal diagnosis of amniotic band syndrome

    Directory of Open Access Journals (Sweden)

    Laxmi Devi Padmanabhan

    2016-01-01

    Full Text Available Amniotic band can cause a broad spectrum of anomalies ranging from simple band constrictions to major craniofacial and visceral defects. It can cause significant neonatal morbidity. Accurate diagnosis will help in the management of the present pregnancy and in counseling with regard to future pregnancies. Here we report three cases of amniotic band syndrome detected in the prenatal period.

  18. Multi-band Modelling of Appearance

    DEFF Research Database (Denmark)

    Stegmann, Mikkel Bille; Larsen, Rasmus

    2002-01-01

    the appearance of both derived feature bands and an intensity band. As a special case of feature-band augmented appearance modelling we propose a dedicated representation with applications to face segmentation. The representation addresses a major problem within face recognition by lowering the sensitivity...

  19. Multi-band Modelling of Appearance

    DEFF Research Database (Denmark)

    Stegmann, Mikkel Bille; Larsen, Rasmus

    2003-01-01

    the appearance of both derived feature bands and an intensity band. As a special case of feature-band augmented appearance modelling we propose a dedicated representation with applications to face segmentation. The representation addresses a major problem within face recognition by lowering the sensitivity...

  20. Dirac Cones, Topological Edge States, and Nontrivial Flat Bands in Two-Dimensional Semiconductors with a Honeycomb Nanogeometry

    Directory of Open Access Journals (Sweden)

    E. Kalesaki

    2014-01-01

    Full Text Available We study theoretically two-dimensional single-crystalline sheets of semiconductors that form a honeycomb lattice with a period below 10 nm. These systems could combine the usual semiconductor properties with Dirac bands. Using atomistic tight-binding calculations, we show that both the atomic lattice and the overall geometry influence the band structure, revealing materials with unusual electronic properties. In rocksalt Pb chalcogenides, the expected Dirac-type features are clouded by a complex band structure. However, in the case of zinc-blende Cd-chalcogenide semiconductors, the honeycomb nanogeometry leads to rich band structures, including, in the conduction band, Dirac cones at two distinct energies and nontrivial flat bands and, in the valence band, topological edge states. These edge states are present in several electronic gaps opened in the valence band by the spin-orbit coupling and the quantum confinement in the honeycomb geometry. The lowest Dirac conduction band has S-orbital character and is equivalent to the π-π^{⋆} band of graphene but with renormalized couplings. The conduction bands higher in energy have no counterpart in graphene; they combine a Dirac cone and flat bands because of their P-orbital character. We show that the width of the Dirac bands varies between tens and hundreds of meV. These systems emerge as remarkable platforms for studying complex electronic phases starting from conventional semiconductors. Recent advancements in colloidal chemistry indicate that these materials can be synthesized from semiconductor nanocrystals.

  1. L-band brightness temperature disaggregation for use with S-band and C-band radiometer data for WCOM

    Science.gov (United States)

    Yao, P.; Shi, J.; Zhao, T.; Cosh, M. H.; Bindlish, R.

    2017-12-01

    There are two passive microwave sensors onboard the Water Cycle Observation Mission (WCOM), which includes a synthetic aperture radiometer operating at L-S-C bands and a scanning microwave radiometer operating from C- to W-bands. It provides a unique opportunity to disaggregate L-band brightness temperature (soil moisture) with S-band C-bands radiometer data. In this study, passive-only downscaling methodologies are developed and evaluated. Based on the radiative transfer modeling, it was found that the TBs (brightness temperature) between the L-band and S-band exhibit a linear relationship, and there is an exponential relationship between L-band and C-band. We carried out the downscaling results by two methods: (1) downscaling with L-S-C band passive measurements with the same incidence angle from payload IMI; (2) downscaling with L-C band passive measurements with different incidence angle from payloads IMI and PMI. The downscaling method with L-S bands with the same incident angle was first evaluated using SMEX02 data. The RMSE are 2.69 K and 1.52 K for H and V polarization respectively. The downscaling method with L-C bands is developed with different incident angles using SMEX03 data. The RMSE are 2.97 K and 2.68 K for H and V polarization respectively. These results showed that high-resolution L-band brightness temperature and soil moisture products could be generated from the future WCOM passive-only observations.

  2. Reconfigurable L-Band Radar

    Science.gov (United States)

    Rincon, Rafael F.

    2008-01-01

    The reconfigurable L-Band radar is an ongoing development at NASA/GSFC that exploits the capability inherently in phased array radar systems with a state-of-the-art data acquisition and real-time processor in order to enable multi-mode measurement techniques in a single radar architecture. The development leverages on the L-Band Imaging Scatterometer, a radar system designed for the development and testing of new radar techniques; and the custom-built DBSAR processor, a highly reconfigurable, high speed data acquisition and processing system. The radar modes currently implemented include scatterometer, synthetic aperture radar, and altimetry; and plans to add new modes such as radiometry and bi-static GNSS signals are being formulated. This development is aimed at enhancing the radar remote sensing capabilities for airborne and spaceborne applications in support of Earth Science and planetary exploration This paper describes the design of the radar and processor systems, explains the operational modes, and discusses preliminary measurements and future plans.

  3. Multiple Scattering of Terrestrial Snow in X-band and Ku band Radar Remote Sensing

    Science.gov (United States)

    Xu, X.; Tsang, L.; Wenmo, C.; Yueh, S. H.

    2012-12-01

    Terrestrial snow as an important storage of the fresh water plays a key role in the global water cycle. Regional and global snow water equivalence (SWE) distribution has impact on various hydrological, meteorological applications. Using the SAR image at X band and Ku band for remote sensing of SWE is drawing more attention as it can obtain the complete spatial and temporal coverage of snow distribution under nearly all weather conditions. The satellite mission Cold Regions Hydrology High-resolution Observatory, (CoReH2O), is being evaluated by ESA and the Snow and Cold Land process (SCLP) Satellite Mission was recommended for NASA implementation in the Decadal Survey report. The electromagnetic signatures of different snow structures and snow ground interfaces are studied in both X and Ku band. To characterize the electromagnetic properties of snow, we need to establish the detailed snow structure. Recently, we developed a computer generated bi-continuous media to describe the snow structure. The Maxwell equations are directly applied and solved numerically. Then the results are combined with the dense media radiative equations so that full multiple scattering was considered. To systematically study the snow structure influence to the backscattering signal, we generate a look up table for a few typical types of snow status, such as fresh snow, depth hoar etc. The snow-ground interface is considered as rough surface. The backscattering from the surfaces is calculated through the look up table, which is generated by solving full wave simulations of Numerical Maxwell Model in 3 Dimensional (NMM3D) rough surfaces. Both co-polarization and cross-polarization are computed. The combined model is validated through comparison with recent CLPX, SnowSCAT and SnowSAR field measurements.

  4. Signature Splitting in 7/2 [633]v band of 175Hf

    Directory of Open Access Journals (Sweden)

    Singh Jagjit

    2014-03-01

    Full Text Available In this paper, we present an explanation of signature splitting observed in the one quasiparticle rotational band (7/2[633]ν of 175Hf in terms of one particle plus rotor model (PRM calculations. The role of angular momentum dependence of the inertia parameter and rotational correction term appearing in Coriolis mixing calculations to explain signature effects is discussed.

  5. Photonic Band Gap Accelerator Demonstration at Ku-Band.

    CERN Document Server

    Smirnova, Evgenya I; Edwards, Randall L; Kesar, Amit S; Mastovsky, Ivan; Shapiro, Michael A; Temkin, Richard J

    2005-01-01

    We report progress on the design and cold test of a metal Ku-band PBG accelerator structure. The 17.140 GHz 6-cell PBG accelerator structure with reduced long-range wakefields was designed for the experiment. The copper structure was electroformed and cold-tested. Tuning was performed through chemical etching of the rods. Final cold test measurements were found to be in very good agreement with the design. The structure will be installed on the beam line at the accelerator laboratory at Massachusetts Institute of Technology and will be powered with 3 MW of peak power from the Haimson 17.14 GHz klystron. Results of the design, fabrication, cold test and hot test on the Haimson accelerator will be presented.

  6. [Understanding dosage calculations].

    Science.gov (United States)

    Benlahouès, Daniel

    2016-01-01

    The calculation of dosages in paediatrics is the concern of the whole medical and paramedical team. This activity must generate a minimum of risks in order to prevent care-related adverse events. In this context, the calculation of dosages is a practice which must be understood by everyone. Copyright © 2016 Elsevier Masson SAS. All rights reserved.

  7. PWR core design calculations

    International Nuclear Information System (INIS)

    Trkov, A.; Ravnik, M.; Zeleznik, N.

    1992-01-01

    Functional description of the programme package Cord-2 for PWR core design calculations is presented. Programme package is briefly described. Use of the package and calculational procedures for typical core design problems are treated. Comparison of main results with experimental values is presented as part of the verification process. (author) [sl

  8. Dust bands in the asteroid belt

    International Nuclear Information System (INIS)

    Sykes, M.V.; Greenberg, R.; Dermott, S.F.; Nicholson, P.D.; Burns, J.A.

    1989-01-01

    This paper describes the original IRAS observations leading to the discovery of the three dust bands in the asteroid belt and the analysis of data. Special attention is given to an analytical model of the dust band torus and to theories concerning the origin of the dust bands, with special attention given to the collisional equilibrium (asteroid family), the nonequilibrium (random collision), and the comet hypotheses of dust-band origin. It is noted that neither the equilibrium nor nonequilibrium models, as currently formulated, present a complete picture of the IRAS dust-band observations. 32 refs

  9. Calculativeness and trust

    DEFF Research Database (Denmark)

    Frederiksen, Morten

    2014-01-01

    Williamson’s characterisation of calculativeness as inimical to trust contradicts most sociological trust research. However, a similar argument is found within trust phenomenology. This paper re-investigates Williamson’s argument from the perspective of Løgstrup’s phenomenological theory of trust....... Contrary to Williamson, however, Løgstrup’s contention is that trust, not calculativeness, is the default attitude and only when suspicion is awoken does trust falter. The paper argues that while Williamson’s distinction between calculativeness and trust is supported by phenomenology, the analysis needs...... into consideration that people often engage in interaction on the basis of familiarity rather than calculation. Finally, the institutionally multi-layered character of social interaction means that trust and calculativeness cannot a priori be separated into non-market and market relations. Rather, it is reasonable...

  10. Dose calculation for electrons

    International Nuclear Information System (INIS)

    Hirayama, Hideo

    1995-01-01

    The joint working group of ICRP/ICRU is advancing the works of reviewing the ICRP publication 51 by investigating the data related to radiation protection. In order to introduce the 1990 recommendation, it has been demanded to carry out calculation for neutrons, photons and electrons. As for electrons, EURADOS WG4 (Numerical Dosimetry) rearranged the data to be calculated at the meeting held in PTB Braunschweig in June, 1992, and the question and request were presented by Dr. J.L. Chartier, the responsible person, to the researchers who are likely to undertake electron transport Monte Carlo calculation. The author also has carried out the requested calculation as it was the good chance to do the mutual comparison among various computation codes regarding electron transport calculation. The content that the WG requested to calculate was the absorbed dose at depth d mm when parallel electron beam enters at angle α into flat plate phantoms of PMMA, water and ICRU4-element tissue, which were placed in vacuum. The calculation was carried out by the versatile electron-photon shower computation Monte Carlo code, EGS4. As the results, depth dose curves and the dependence of absorbed dose on electron energy, incident angle and material are reported. The subjects to be investigated are pointed out. (K.I.)

  11. Giemsa C-banding of Barley Chromosomes. I: Banding Pattern Polymorphism

    DEFF Research Database (Denmark)

    Linde-Laursen, Ib

    1978-01-01

    Twenty barley (Hordeum vulgare) lines studied had a common basic chromosome banding pattern. Most bands ranged from medium to very small in size. The most conspicuous banding occurred at or near the centromeres, in the proximal, intercalary parts of most chromosome arms and beside the secondary c...... 7. Seventeen differently banded karyotypes were found. Some banding pattern polymorphisms can be used in cytological and cytogenetic studies....

  12. Radioactive cloud dose calculations

    International Nuclear Information System (INIS)

    Healy, J.W.

    1984-01-01

    Radiological dosage principles, as well as methods for calculating external and internal dose rates, following dispersion and deposition of radioactive materials in the atmosphere are described. Emphasis has been placed on analytical solutions that are appropriate for hand calculations. In addition, the methods for calculating dose rates from ingestion are discussed. A brief description of several computer programs are included for information on radionuclides. There has been no attempt to be comprehensive, and only a sampling of programs has been selected to illustrate the variety available

  13. Exercise-induced changes in EEG alpha power depend on frequency band definition mode.

    Science.gov (United States)

    Gutmann, Boris; Hülsdünker, Thorben; Mierau, Julia; Strüder, Heiko K; Mierau, Andreas

    2018-01-01

    In the majority of studies investigating cortical alpha oscillations the alpha frequency is defined as a fixed band thus, neglecting recommendations in the EEG literature to adjust the alpha band according to the individual alpha peak frequency (iAPF). Based on our previous findings indicating exhaustive exercise induces an increase of the post-exercise iAPF, we scrutinized the influence of exercise on post-exercise alpha power by comparing fixed and iAPF-adjusted alpha frequency bands. Resting EEG was recorded from 13 scalp locations in nine subjects before, immediately after as well as ten minutes following an exhaustive exercise protocol on a cycle ergometer. Lower and upper band alpha power was calculated for fixed and iAPF-adjusted frequency bands. Post-exercise lower alpha power increased in both fixed and individually defined bands while a higher upper alpha power was only observed in the fixed frequency band condition. Further, the increase in iAPF was positively related to the changes in fixed-band upper alpha power. It is concluded that lower alpha power is significantly increased following exhaustive exercise whereas the results for upper alpha power are substantially influenced by the method of frequency band definition. Therefore, caution is indicated when analyzing and interpreting exercise-induced changes in alpha power. Copyright © 2017 Elsevier B.V. All rights reserved.

  14. Wavelength influence in sub-pixel temperature retrieval using the dual-band technique

    Directory of Open Access Journals (Sweden)

    M. F. Buongiorno

    2006-06-01

    Full Text Available The thermal model proposed by Crisp and Baloga (1990 for active lava flows considers thermal flux as a function of the fractional area of two thermally distinct radiant surfaces. In this model, the larger surface area corresponds to the cooler crust of the flow and the other, much smaller to fractures in the crust. These cracks temperature is much higher than the crust one and approaches the temperature of the molten or plastic interior flow. The dual-band method needs two distinct SWIR (short wave infrared bands to formulate a two equations system from the simultaneous solution of the Planck equation in each band. The system solutions consist in the crust temperature and the fractional area of the hot component. The dual band technique originally builds on data acquired by sensors (such as Landsat TM with two SWIR bands only. The use of hyperspectral imaging spectrometers allows us to test the dual-band technique using different wavelengths in the SWIR range of the spectrum. DAIS 7915 is equipped with 40 bands into the range 1.54-2.49 nm which represent potential input in dual band calculation. This study aims to compare results derived by inserting assorted couples of wavelengths into the equation system. The analysis of these data provides useful information on dual-band technique accuracy.

  15. EFFECTS OF A BAND LOOP ON LOWER EXTREMITY MUSCLE ACTIVITY AND KINEMATICS DURING THE BARBELL SQUAT.

    Science.gov (United States)

    Foley, Ryan C A; Bulbrook, Brittany D; Button, Duane C; Holmes, Michael W R

    2017-08-01

    Medial knee collapse can signal an underlying movement issue that, if uncorrected, can lead to a variety of knee injuries. Placing a band around the distal thigh may act as a proprioceptive aid to minimize medial collapse of the knee during squats; however, little is known about EMG and biomechanics in trained and untrained individuals during the squat with an elastic band added. To investigate the effects of the TheraBand® Band Loop on kinematics and muscle activity of the lower extremity during a standard barbell back squat at different intensities in both trained and untrained individuals. Cross-sectional, repeated measures. Sixteen healthy, male, university aged-participants were split into two groups of eight, consisting of a trained and untrained group. Participants performed both a 3-repetition maximum (3-RM) and a bodyweight load squat for repetitions to failure. Lower extremity kinematics and surface electromyography of four muscles were measured bilaterally over two sessions, an unaided squat and a band session (band loop placed around distal thighs). Medial knee collapse, measured as a knee width index, and maximum muscle activity were calculated. During the 3-RM, squat weight was unaffected by band loop intervention (p = 0.486) and the trained group lifted more weight than the untrained group (pbarbell squat strength by increasing activation of agonist muscles more than traditional, un-banded squats. Greater maximal muscle activity in most muscles during band loop sessions may provide enhanced knee stability via increased activation of stabilizing muscles. 3.

  16. Stability of graphene band structures against an external periodic perturbation: Na on graphene

    Science.gov (United States)

    Hwang, C. G.; Shin, S. Y.; Choi, Seon-Myeong; Kim, N. D.; Uhm, S. H.; Kim, H. S.; Hwang, C. C.; Noh, D. Y.; Jhi, Seung-Hoon; Chung, J. W.

    2009-03-01

    The electronic structure of Na-adsorbed graphenes formed on the 6H-SiC(0001) substrate was studied using angle-resolved photoemission spectroscopy with synchrotron photons and ab initio pseudopotential calculations. It was found that the band of the graphenes sensitively changes upon Na adsorption especially at low temperature. With increasing Na dose, the π band appears to be quickly diffused into the background at 85 K whereas it becomes significantly enhanced with its spectral intensity at room temperature (RT). A new parabolic band centered at ktilde 1.15Å-1 also forms near Fermi energy with Na at 85 K while no such band was observed at RT. Such changes in the band structure are found to be reversible with temperature. The changes in the π band of graphene are mainly driven by the Na-induced potential especially at low temperature where the potential becomes periodic due to the crystallized Na overlayer. The new parabolic band turns out to be the π band of the underlying buffer layer partially filled by the charge transfer from Na adatoms. The increase in the hopping rate of Na adatoms at RT by 5 orders of magnitude prevents such a charge transfer, explaining the absence of the new band at RT.

  17. Substrate-controlled band positions in CH₃NH₃PbI₃ perovskite films.

    Science.gov (United States)

    Miller, Elisa M; Zhao, Yixin; Mercado, Candy C; Saha, Sudip K; Luther, Joseph M; Zhu, Kai; Stevanović, Vladan; Perkins, Craig L; van de Lagemaat, Jao

    2014-10-28

    Using X-ray and ultraviolet photoelectron spectroscopy, the surface band positions of solution-processed CH3NH3PbI3 perovskite thin films deposited on an insulating substrate (Al2O3), various n-type (TiO2, ZrO2, ZnO, and F:SnO2 (FTO)) substrates, and various p-type (PEDOT:PSS, NiO, and Cu2O) substrates are studied. Many-body GW calculations of the valence band density of states, with spin-orbit interactions included, show a clear correspondence with our experimental spectra and are used to confirm our assignment of the valence band maximum. These surface-sensitive photoelectron spectroscopy measurements result in shifting of the CH3NH3PbI3 valence band position relative to the Fermi energy as a function of substrate type, where the valence band to Fermi energy difference reflects the substrate type (insulating-, n-, or p-type). Specifically, the insulating- and n-type substrates increase the CH3NH3PbI3 valence band to Fermi energy difference to the extent of pinning the conduction band to the Fermi level; whereas, the p-type substrates decrease the valence band to Fermi energy difference. This observation implies that the substrate's properties enable control over the band alignment of CH3NH3PbI3 perovskite thin-film devices, potentially allowing for new device architectures as well as more efficient devices.

  18. Broad-band beam buncher

    International Nuclear Information System (INIS)

    Goldberg, D.A.; Flood, W.S.; Arthur, A.A.; Voelker, F.

    1986-01-01

    This patent describes a broad-band beam buncher. This beam buncher consists of: a housing adapted to be eacuated, an electron gun in the housing for producing a beam of electrons, buncher means in the housing forming a buncher cavity which has an entrance opening for receiving the electron beam and an exit opening through which the electron beam passes out of the buncher cavity, a drift tube electrode in the buncher cavity and disposed between the entrance opening and the exit opening with first and second gaps between the drift tube electrode and the entrance and exit openings, the drift tube electrode which has a first drift space through which the electron beam passes in traveling between the entrance and exit openings, modulating means for supplying an ultrahigh frequeny modulating signal to the drift tube electrode for producing velocity modulation of the electrons in the electron beam as the electrons pass through the buncher cavity and the drift tube electrode between the entrance opening and the exit opening, drift space means in the housing forming a second drift space for receiving the velocity modulated electron beam from the exit opening, the velocity modulated electron beam being bunched as it passes along the second drift space, the drift space means has a discharge opening through which the electron beam is discharged from the second drift space after being bunched therein, the modulating means containing a signal source for producing an ultrahigh frequency signal, a transmission line connected between the signal source and the drift tube electrode, and terminating means connected to the drift tube electrode for terminating the transmission line in approximately its characteristic impedance to afford a broad response band with minimum 6 variations therein

  19. Modeling of the I V characteristics of single and double barrier tunneling diodes using A k · p band model

    Science.gov (United States)

    Mui, D.; Patil, M.; Chen, J.; Agarwala, S.; Kumar, N. S.; Morkoc, H.

    1989-11-01

    We model the I-V characteristics of single and double barrier tunneling diodes using the complex band structure of the tunneling barrier obtained from a k · p band model. Band-bending is calculated by solving two coupled 1-D Poisson's equations with a classical potential in the accumulation region. The transfer matrix method is used for the calculation of the transmission probability of the tunneling electron whose complex k-vector is obtained from the band structure. An energy dependent density of states effective mass which is also calculated from the band structure is used. I-V characteristics for In 0.53Ga 0.47As/In 0.52Al 0.48As/In 0.53Ga 0.47As single and double barrier tunneling diodes obtained from this model agree quantitatively with experiment.

  20. 'Pudding mold'-type band as an origin of large thermopower in τ-type organic conductors

    International Nuclear Information System (INIS)

    Aizawa, Hirohito; Kuroki, Kazuhiko; Yoshino, Harukazu; Murata, Keizo

    2010-01-01

    We study the origin of the large thermopower in quasi-two-dimensional τ-type organic conductor, τ-(EDO-S,S-DMEDT-TTF) 2 (AuBr 2 ) 1+y (y≤0.875), from the view point of a 'pudding mold'-type band structure. We calculate the electronic band structure using an ab initio band calculation package, and obtain a tight binding model fit to the ab initio band structure. Using the model and Boltzmann's equation approach, we calculate the temperature dependence of the Seebeck coefficient. We conclude that the peculiar band structure is the origin of the large Seebeck coefficient and the appearance of the maximum value at a certain temperature.

  1. 'Pudding mold'-type band as an origin of large thermopower in {tau}-type organic conductors

    Energy Technology Data Exchange (ETDEWEB)

    Aizawa, Hirohito [Department of Applied Physics and Chemistry, University of Electro-Communications, Chofu, Tokyo 182-8585 (Japan); Kuroki, Kazuhiko, E-mail: kuroki@vivace.e-one.uec.ac.j [Department of Applied Physics and Chemistry, University of Electro-Communications, Chofu, Tokyo 182-8585 (Japan); Yoshino, Harukazu; Murata, Keizo [Graduate School of Science, Osaka City University, Osaka 558-8585 (Japan)

    2010-06-01

    We study the origin of the large thermopower in quasi-two-dimensional {tau}-type organic conductor, {tau}-(EDO-S,S-DMEDT-TTF){sub 2}(AuBr{sub 2}){sub 1+y} (y{<=}0.875), from the view point of a 'pudding mold'-type band structure. We calculate the electronic band structure using an ab initio band calculation package, and obtain a tight binding model fit to the ab initio band structure. Using the model and Boltzmann's equation approach, we calculate the temperature dependence of the Seebeck coefficient. We conclude that the peculiar band structure is the origin of the large Seebeck coefficient and the appearance of the maximum value at a certain temperature.

  2. Theoretical study on the two-band degenerate-gaps superconductors: Application to SrPt3P

    Science.gov (United States)

    Huang, Hai; Hou, Li-Chao; Zhao, Bin-Peng

    2016-09-01

    We study the magnetic properties of two-band degenerate-gaps superconductors with two-band isotropic Ginzburg-Landau theory. The exact solutions of upper critical field and London penetration depth are obtained, and the calculations reproduce the experimental data of the recently observed superconducting crystal SrPt3P in a broad temperature range. It directly underlies that SrPt3P is a multi-band superconductor with equal gaps in two Fermi surface sheets.

  3. Metallic photonic band-gap materials

    International Nuclear Information System (INIS)

    Sigalas, M.M.; Chan, C.T.; Ho, K.M.; Soukoulis, C.M.

    1995-01-01

    We calculate the transmission and absorption of electromagnetic waves propagating in two-dimensional (2D) and 3D periodic metallic photonic band-gap (PBG) structures. For 2D systems, there is substantial difference between the s- and p-polarized waves. The p-polarized waves exhibit behavior similar to the dielectric PBG's. But, the s-polarized waves have a cutoff frequency below which there are no propagating modes. For 3D systems, the results are qualitatively the same for both polarizations but there are important differences related to the topology of the structure. For 3D structures with isolated metallic scatterers (cermet topology), the behavior is similar to that of the dielectric PBG's, while for 3D structures with the metal forming a continuous network (network topology), there is a cutoff frequency below which there are no propagating modes. The systems with the network topology may have some interesting applications for frequencies less than about 1 THz where the absorption can be neglected. We also study the role of the defects in the metallic structures

  4. Small portable speed calculator

    Science.gov (United States)

    Burch, J. L.; Billions, J. C.

    1973-01-01

    Calculator is adapted stopwatch calibrated for fast accurate measurement of speeds. Single assembled unit is rugged, self-contained, and relatively inexpensive to manufacture. Potential market includes automobile-speed enforcement, railroads, and field-test facilities.

  5. Unit Cost Compendium Calculations

    Data.gov (United States)

    U.S. Environmental Protection Agency — The Unit Cost Compendium (UCC) Calculations raw data set was designed to provide for greater accuracy and consistency in the use of unit costs across the USEPA...

  6. Magnetic Field Grid Calculator

    Data.gov (United States)

    National Oceanic and Atmospheric Administration, Department of Commerce — The Magnetic Field Properties Calculator will computes the estimated values of Earth's magnetic field(declination, inclination, vertical component, northerly...

  7. National Stormwater Calculator

    Science.gov (United States)

    EPA’s National Stormwater Calculator (SWC) is a desktop application that estimates the annual amount of rainwater and frequency of runoff from a specific site anywhere in the United States (including Puerto Rico).

  8. Stormwater Calculator (SWC) webinar

    Science.gov (United States)

    Jason Berner presents EPA’s National Stormwater Calculator developed to help support local, state and national stormwater management objectives and regulatory efforts to reduce runoff using green infrastructure practices as low impact development controls.

  9. The dynamics of a shear band

    Science.gov (United States)

    Giarola, Diana; Capuani, Domenico; Bigoni, Davide

    2018-03-01

    A shear band of finite length, formed inside a ductile material at a certain stage of a continued homogeneous strain, provides a dynamic perturbation to an incident wave field, which strongly influences the dynamics of the material and affects its path to failure. The investigation of this perturbation is presented for a ductile metal, with reference to the incremental mechanics of a material obeying the J2-deformation theory of plasticity (a special form of prestressed, elastic, anisotropic, and incompressible solid). The treatment originates from the derivation of integral representations relating the incremental mechanical fields at every point of the medium to the incremental displacement jump across the shear band faces, generated by an impinging wave. The boundary integral equations (under the plane strain assumption) are numerically approached through a collocation technique, which keeps into account the singularity at the shear band tips and permits the analysis of an incident wave impinging a shear band. It is shown that the presence of the shear band induces a resonance, visible in the incremental displacement field and in the stress intensity factor at the shear band tips, which promotes shear band growth. Moreover, the waves scattered by the shear band are shown to generate a fine texture of vibrations, parallel to the shear band line and propagating at a long distance from it, but leaving a sort of conical shadow zone, which emanates from the tips of the shear band.

  10. Current interruption transients calculation

    CERN Document Server

    Peelo, David F

    2014-01-01

    Provides an original, detailed and practical description of current interruption transients, origins, and the circuits involved, and how they can be calculated Current Interruption Transients Calculationis a comprehensive resource for the understanding, calculation and analysis of the transient recovery voltages (TRVs) and related re-ignition or re-striking transients associated with fault current interruption and the switching of inductive and capacitive load currents in circuits. This book provides an original, detailed and practical description of current interruption transients, origins,

  11. Fast focus field calculations

    OpenAIRE

    Leutenegger, M.; Rao, R.; Leitgeb, R. A.; Lasser, T.

    2006-01-01

    We present a fast calculation of the electromagnetic field near the focus of an objective with a high numerical aperture (NA). Instead of direct integration, the vectorial Debye diffraction integral is evaluated with the fast Fourier transform for calculating the electromagnetic field in the entire focal region. We generalize this concept with the chirp z transform for obtaining a flexible sampling grid and an additional gain in computation speed. Under ...

  12. Quantum Chemical Calculations

    Science.gov (United States)

    Bauschlicher, Charles W.; Arnold, James O. (Technical Monitor)

    1997-01-01

    The current methods of quantum chemical calculations will be reviewed. The accent will be on the accuracy that can be achieved with these methods. The basis set requirements and computer resources for the various methods will be discussed. The utility of the methods will be illustrated with some examples, which include the calculation of accurate bond energies for SiF$_n$ and SiF$_n^+$ and the modeling of chemical data storage.

  13. Electron correlations in narrow energy bands: modified polar model approach

    Directory of Open Access Journals (Sweden)

    L. Didukh

    2008-09-01

    Full Text Available The electron correlations in narrow energy bands are examined within the framework of the modified form of polar model. This model permits to analyze the effect of strong Coulomb correlation, inter-atomic exchange and correlated hopping of electrons and explain some peculiarities of the properties of narrow-band materials, namely the metal-insulator transition with an increase of temperature, nonlinear concentration dependence of Curie temperature and peculiarities of transport properties of electronic subsystem. Using a variant of generalized Hartree-Fock approximation, the single-electron Green's function and quasi-particle energy spectrum of the model are calculated. Metal-insulator transition with the change of temperature is investigated in a system with correlated hopping. Processes of ferromagnetic ordering stabilization in the system with various forms of electronic DOS are studied. The static conductivity and effective spin-dependent masses of current carriers are calculated as a function of electron concentration at various DOS forms. The correlated hopping is shown to cause the electron-hole asymmetry of transport and ferromagnetic properties of narrow band materials.

  14. Optimization of spectral band utilization in gridless WDM optical network

    Science.gov (United States)

    Martins, Indayara B.; Aldaya, Ivan; Perez-Sanchez, G.; Gallion, Philippe

    2014-02-01

    In this paper, the effects of gridless spectrum allocation in Wavelength Division Multiplexed (WDM) optical networks are examined. The advanced modulation formats and multi-rate transmissions of the signals, which are key parameters in the optical system project, are taken into account. The consumed spectrum, as well as the impact of linear and nonlinear impairments on the signal transmission, are compared to WDM network adopting standard grid and gridless ITU. To analyze the influence of these physical effects, some key network design parameters are monitored and evaluated, such as the guard band size, the signal occupied bandwidth, the laser power and the quality of channels. The applied signal modulation formats were On/Off Keying (OOK), Quadrature Phase Shift keying (QPSK), and Dual Polarization State Phase Modulation (DP-QPSK), whereas the transmission rate per wavelength was varied from 10 Gb/s to 100Ghz. The guard band, signal band, and laser power were swept and the resulted Bit Error Rate (BER) was estimated from the eye-diagram. Analytical calculations and simulations are conducted in order to evaluate the impact of the gridless spectrum allocation on both the spectral consumption and the signal quality of transmission (QoT). Results reveal that a gridless transmission system reduces the spectral consumption while offering an acceptable QoT. This work was carried out with both analytical modeling and numerical calculation using the Optisystem as well as Matlab.

  15. Investigation on the band gap adjustment of the compound phononic crystal using the insertion of elliptical cylinder

    Science.gov (United States)

    Hu, Jiaguang; Tang, Weiya

    2018-01-01

    This computational study focuses on a kind of two-dimensional steel cylinder/gas square lattice phononic crystal with an elliptical cylinder inserted into the primitive cell. The crystal's energy band structure is calculated using plane wave expansion (PWE) method. The irreducible Brillouin zone (IBZ) is found to have undergone significant changes with the insertion of elliptical cylinder: the energy band extrema deviated from their original positions, and the wave vector's scanning range needs to be expanded in order to obtain reliable energy band structure. Since the elliptical cylinder is less symmetrical than the cylinder, low frequency band gap is more readily formed with the insertion. Greater filling ratio yields wider band gap. The band gap can be tuned within a wide frequency range by varying the orientation of the inserted elliptical cylinder. The band gap can form at a relatively low filling ratio by moving the inserted elliptical cylinder along y-axis.

  16. Research on the Band Gap Characteristics of Two-Dimensional Phononic Crystals Microcavity with Local Resonant Structure

    Directory of Open Access Journals (Sweden)

    Mao Liu

    2015-01-01

    Full Text Available A new two-dimensional locally resonant phononic crystal with microcavity structure is proposed. The acoustic wave band gap characteristics of this new structure are studied using finite element method. At the same time, the corresponding displacement eigenmodes of the band edges of the lowest band gap and the transmission spectrum are calculated. The results proved that phononic crystals with microcavity structure exhibited complete band gaps in low-frequency range. The eigenfrequency of the lower edge of the first gap is lower than no microcavity structure. However, for no microcavity structure type of quadrilateral phononic crystal plate, the second band gap disappeared and the frequency range of the first band gap is relatively narrow. The main reason for appearing low-frequency band gaps is that the proposed phononic crystal introduced the local resonant microcavity structure. This study provides a good support for engineering application such as low-frequency vibration attenuation and noise control.

  17. Recent developments in high-spin calculations in atomic nuclei

    International Nuclear Information System (INIS)

    Szymanski, Z.

    1980-01-01

    A brief introduction to the recent achievements in the high-spin domain in nuclear physics is given. Results of the calculations in highly developed rotational bands in deformed nuclei, as well as the calculations in the structure of the yrast isomers are presented. The calculations fail in two aspects: local minima in the yrast line are not confirmed experimentally, the overall slope of the yrast line in 152 Dy is considerably overestimated. The calculations of the yrast line with new Woods-Saxon parameters are now in progress. The parameters are chosen to reproduce the large gap in the levels at proton number Z=64. (M.H.)

  18. Research on Band-limited Local Plane Wave Propagator and Imaging Method in TI Medium

    Science.gov (United States)

    Han, B.; Gu, H.; Liu, S.

    2017-12-01

    Traditional ray-based seismic wave propagators, under the infinite frequency assumption, are widely used in seismic wave propagation and imaging due to its efficiency and flexibility. Seismic wave is a typical band-limited signal; consequently, the high-frequency ray theory is difficult to accurately describe the propagation characteristics of the band-limited signals, and it cannot avoid ray shading zones and caustics. As for wave equation based operators, even though they can propagate band-limited waves accurately, they are computationally demanding. In this study, under the framework of traditional ray theory, a seismic wave propagator applicable to transverse anisotropic medium is proposed, which is based on the local plane wave assumption. The proposed band-limited local plane wave propagator not only preserves the advantages of conventional ray-based propagators but also propagates band-limited waves accurately. To be detailed, a band-limited Snell's Law is constructed by solving the Kirchhoff boundary integral in a local plane, which is perpendicular to the central ray. Then band-limited rays are traced following the band-limited Snell's Law, and equivalent ray parameters are calculated by averaging local plane wave parameters. Physically, band-limited Snell's Law depicts that the directions of band-limited wavefields with maximum energy rays in the first Fresnel zone. Finally, the band-limited beam migration method in TI medium is developed by combining the paraxial beams with the band-limited central rays. Numerical experiments show that the local plane wave propagator can enhance the illumination in shadow zone and the imaging qualities of complex structures, such as rugose salt boundaries. Compared to conventional beam migration, our method generates better angle domain common imaging gathers (ADCIGs).

  19. Type II band alignment in Ge1-x-ySixSny/Ge1-α-βSiαSnβ heterojunctions

    Science.gov (United States)

    Dey, Swagata; Mukhopadhyay, Bratati; Sen, Gopa; Basu, P. K.

    2018-02-01

    We have examined type II band alignment in Ge1-x-ySixSny/Ge1-α-βSiαSβ heterojunctions grown on virtual substrates in Si platform. It is found that, for different values of x, y, α and β, direct band gap type II band line up can be achieved for both tensile and compressive strains. The calculated band gap energy corresponds to the mid infrared to far infrared regions in the electromagnetic spectrum.

  20. Band Structure and Quantum Confined Stark Effect in InN/GaN superlattices

    DEFF Research Database (Denmark)

    Gorczyca, I.; Suski, T.; Christensen, Niels Egede

    2012-01-01

    N/GaN(0001) superlattices are investigated, and the variation of the band gap with the thicknesses of the well and the barrier is discussed. Superlattices of the form mInN/nGaN with n ≥ m are simulated using band structure calculations in the Local Density Approximation with a semiempirical correction...... for the gap error. The calculated band gap shows a strong decrease with the thickness (m) of the InN well. In superlattices containing a single layer of InN (m = 1) the band gap increases weakly with the GaN barrier thickness n, reaching a saturation value around 2 eV. In superlattices with n = m and n > 5...

  1. Raman bands in Ag nanoparticles obtained in extract of Opuntia ficus-indica plant

    Science.gov (United States)

    Bocarando-Chacon, J.-G.; Cortez-Valadez, M.; Vargas-Vazquez, D.; Rodríguez Melgarejo, F.; Flores-Acosta, M.; Mani-Gonzalez, P. G.; Leon-Sarabia, E.; Navarro-Badilla, A.; Ramírez-Bon, R.

    2014-05-01

    Silver nanoparticles have been obtained in an extract of Opuntia ficus-indica plant. The size and distribution of nanoparticles were quantified by atomic force microscopy (AFM). The diameter was estimated to be about 15 nm. In addition, energy dispersive X-ray spectroscopy (EDX) peaks of silver were observed in these samples. Three Raman bands have been experimentally detected at 83, 110 and 160 cm-1. The bands at 83 and 110 cm-1 are assigned to the silver-silver Raman modes (skeletal modes) and the Raman mode located at 160 cm-1 has been assigned to breathing modes. Vibrational assignments of Raman modes have been carried out based on the Density Functional Theory (DFT) quantum mechanical calculation. Structural and vibrational properties for small Agn clusters with 2≤n≤9 were determined. Calculated Raman modes for small metal clusters have an approximation trend of Raman bands. These Raman bands were obtained experimentally for silver nanoparticles (AgNP).

  2. C3H2 : A wide-band-gap semiconductor with strong optical absorption

    Science.gov (United States)

    Lu, Hong-Yan; Cuamba, Armindo S.; Geng, Lei; Hao, Lei; Qi, Yu-Min; Ting, C. S.

    2017-10-01

    Using first-principles calculations, we predict a new type of partially hydrogenated graphene system, C3H2 , which turns out to be a semiconductor with a band gap of 3.56 eV. The bands are rather flat at the band edges and thus lead to a large density of states, which further results in strong optical absorption between the valence band and the conduction band. Particularly, it shows strong optical absorption at about 4.5 eV for the light polarized along the lines connecting the nearest unhydrogenated carbon atoms. Thus, the predicted C3H2 system may have potential applications for a polarizer as well as other high-efficiency optical devices in the near ultraviolet region.

  3. Low-frequency band gap mechanism of torsional vibration of lightweight elastic metamaterial shafts

    Science.gov (United States)

    Li, Lixia; Cai, Anjiang

    2016-07-01

    In this paper, the low-frequency band gap mechanism of torsional vibration is investigated for a kind of light elastic metamaterial (EM) shafts architecture comprised of a radial double-period element periodically as locally resonant oscillators with low frequency property. The dispersion relations are calculated by a method combining the transfer matrix and a lumped-mass method. The theoretical results agree well with finite method simulations, independent of the density of the hard material ring. The effects of the material parameters on the band gaps are further explored numerically. Our results show that in contrast to the traditional EM shaft, the weight of our proposed EM shaft can be reduced by 27% in the same band gap range while the vibration attenuation is kept unchanged, which is very convenient to instruct the potential engineering applications. Finally, the band edge frequencies of the lower band gaps for this light EM shaft are expressed analytically using physical heuristic models.

  4. Development of banded microstructure in 34CrNiMo6 steel

    Directory of Open Access Journals (Sweden)

    A. Nagode

    2016-07-01

    Full Text Available In this paper the development of a banded microstructure in hot-rolled 34CrNiMo6 steel which consisted of bainitic and martensitic bands is explained. The chemical compositions of the bands were measured with energy dispersive x-ray spectroscopy (EDS, which showed that the martensitic bands contained more alloying elements (Mn, Cr, Mo, Si than bainitic bands. By using Oberhoffer reagent, the segregations of phosphorus were also revealed. These phosphorus segregations coincided with the positive segregations of the alloying elements. The continuous cooling transformation (CCT diagrams of steel were calculated. They confirmed the formation of martensite in positive segregations and the formation of bainite in negative segregations.

  5. Surface Floating 2D Bands in Layered Nonsymmorphic Semimetals: ZrSiS and Related Compounds

    Energy Technology Data Exchange (ETDEWEB)

    Topp, Andreas; Queiroz, Raquel; Grüneis, Andreas; Müchler, Lukas; Rost, Andreas W.; Varykhalov, Andrei; Marchenko, Dmitry; Krivenkov, Maxim; Rodolakis, Fanny; McChesney, Jessica L.; Lotsch, Bettina V.; Schoop, Leslie M.; Ast, Christian R.

    2017-12-01

    In this work, we present a model of the surface states of nonsymmorphic semimetals. These are derived from surface mass terms that lift the high degeneracy imposed in the band structure by the nonsymmorphic bulk symmetries. Reflecting the reduced symmetry at the surface, the bulk bands are strongly modified. This leads to the creation of two-dimensional floating bands, which are distinct from Shockley states, quantum well states or topologically protected surface states. We focus on the layered semimetal ZrSiS to clarify the origin of its surface states. We demonstrate an excellent agreement between DFT calculations and ARPES measurements and present an effective four-band model in which similar surface bands appear. Finally, we emphasize the role of the surface chemical potential by comparing the surface density of states in samples with and without potassium coating. Our findings can be extended to related compounds and generalized to other crystals with nonsymmorphic symmetries.

  6. Band-to-band tunneling in Γ valley for Ge source lateral tunnel field effect transistor: Thickness scaling

    Science.gov (United States)

    Jain, Prateek; Rastogi, Priyank; Yadav, Chandan; Agarwal, Amit; Chauhan, Yogesh Singh

    2017-07-01

    The direct and indirect valleys in Germanium (Ge) are separated by a very small offset, which opens up the prospect of direct tunneling in the Γ valley of an extended Ge source tunnel field effect transistor (TFET). We explore the impact of thickness scaling of extended Ge source lateral TFET on the band to band tunneling (BTBT) current. The Ge source is extended inside the gate by 2 nm to confine the tunneling in Ge only. We observe that as the thickness is scaled, the band alignment at the Si/Ge heterojunction changes significantly, which results in an increase in Ge to Si BTBT current. Based on density functional calculations, we first obtain the band structure parameters (bandgap, effective masses, etc.) for the Ge and Si slabs of varying thickness, and these are then used to obtain the thickness dependent Kane's BTBT tunneling parameters. We find that electrostatics improves as the thickness is reduced in the ultra-thin Ge film ( ≤ 10 nm). The ON current degrades as we scale down in thickness; however, the subthreshold slope ( S S AVG ) improves remarkably with thickness scaling due to subsurface BTBT. We predict that 8 nm thin devices offer the best option for optimized ON current and S S AVG .

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

    Science.gov (United States)

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

    2016-12-01

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

  8. Computing the band structure and energy gap of penta-graphene by using DFT and G0W0 approximations

    OpenAIRE

    Einollahzadeh, H.; Dariani, R. S.; Fazeli, S. M.

    2015-01-01

    In this paper, we consider the optimum coordinate of the penta-graphene. Penta-graphene is a new stable carbon allotrope which is stronger than graphene. Here, we compare the band gap of penta-graphene with various density functional theory (DFT) methods. We plot the band structure of penta-graphene which calculated with the generalized gradient approximation functional, about Fermi energy.

  9. ON-LINE CALCULATOR: FORWARD CALCULATION JOHNSON ETTINGER MODEL

    Science.gov (United States)

    On-Site was developed to provide modelers and model reviewers with prepackaged tools ("calculators") for performing site assessment calculations. The philosophy behind OnSite is that the convenience of the prepackaged calculators helps provide consistency for simple calculations,...

  10. Uncertainty calculations made easier

    International Nuclear Information System (INIS)

    Hogenbirk, A.

    1994-07-01

    The results are presented of a neutron cross section sensitivity/uncertainty analysis performed in a complicated 2D model of the NET shielding blanket design inside the ITER torus design, surrounded by the cryostat/biological shield as planned for ITER. The calculations were performed with a code system developed at ECN Petten, with which sensitivity/uncertainty calculations become relatively simple. In order to check the deterministic neutron transport calculations (performed with DORT), calculations were also performed with the Monte Carlo code MCNP. Care was taken to model the 2.0 cm wide gaps between two blanket segments, as the neutron flux behind the vacuum vessel is largely determined by neutrons streaming through these gaps. The resulting neutron flux spectra are in excellent agreement up to the end of the cryostat. It is noted, that at this position the attenuation of the neutron flux is about 1 l orders of magnitude. The uncertainty in the energy integrated flux at the beginning of the vacuum vessel and at the beginning of the cryostat was determined in the calculations. The uncertainty appears to be strongly dependent on the exact geometry: if the gaps are filled with stainless steel, the neutron spectrum changes strongly, which results in an uncertainty of 70% in the energy integrated flux at the beginning of the cryostat in the no-gap-geometry, compared to an uncertainty of only 5% in the gap-geometry. Therefore, it is essential to take into account the exact geometry in sensitivity/uncertainty calculations. Furthermore, this study shows that an improvement of the covariance data is urgently needed in order to obtain reliable estimates of the uncertainties in response parameters in neutron transport calculations. (orig./GL)

  11. Adaptive Confidence Bands for Nonparametric Regression Functions.

    Science.gov (United States)

    Cai, T Tony; Low, Mark; Ma, Zongming

    2014-01-01

    A new formulation for the construction of adaptive confidence bands in non-parametric function estimation problems is proposed. Confidence bands are constructed which have size that adapts to the smoothness of the function while guaranteeing that both the relative excess mass of the function lying outside the band and the measure of the set of points where the function lies outside the band are small. It is shown that the bands adapt over a maximum range of Lipschitz classes. The adaptive confidence band can be easily implemented in standard statistical software with wavelet support. Numerical performance of the procedure is investigated using both simulated and real datasets. The numerical results agree well with the theoretical analysis. The procedure can be easily modified and used for other nonparametric function estimation models.

  12. Spin Alignment and Collective Moment of Inertia of the Basic Rotational Band in the Cranking Model

    OpenAIRE

    Yoshihide, TANAKA; Department of Physics, Osaka City University

    1982-01-01

    By making an attempt to separate the intrinsic particle and collective rotational motions in the cranking model, the spin alignment and the collective moment of inertia characterizing the basic rotational bands are defined, and investigated by using a simple i_ shell model. The result of the calculation indicates that the collective moment of inertia decreases under the presence of the quasiparticles which are responsible for the increase of the spin alignment of the band.

  13. Franck-Condon factors and r-centroids for the B-X bands of 10B18O and 11B18O molecules

    Directory of Open Access Journals (Sweden)

    VOJISLAV BOJOVIC

    2005-05-01

    Full Text Available Frank–Condon factors and r-centroids have been calculated for the B2S+ –X2S+ bands of the 10B18O and 11B18O isotopic molecules assuming that both the B and X states follow a Morse potential curve. The calculated q n'n" values are compared with observed band intensities and the relationship between the r-centroids and the band positions has been determined and is discussed.

  14. An analysis of collegiate band directors' exposure to sound pressure levels

    Science.gov (United States)

    Roebuck, Nikole Moore

    Noise-induced hearing loss (NIHL) is a significant but unfortunate common occupational hazard. The purpose of the current study was to measure the magnitude of sound pressure levels generated within a collegiate band room and determine if those sound pressure levels are of a magnitude that exceeds the policy standards and recommendations of the Occupational Safety and Health Administration (OSHA), and the National Institute of Occupational Safety and Health (NIOSH). In addition, reverberation times were measured and analyzed in order to determine the appropriateness of acoustical conditions for the band rehearsal environment. Sound pressure measurements were taken from the rehearsal of seven collegiate marching bands. Single sample t test were conducted to compare the sound pressure levels of all bands to the noise exposure standards of OSHA and NIOSH. Multiple regression analysis were conducted and analyzed in order to determine the effect of the band room's conditions on the sound pressure levels and reverberation times. Time weighted averages (TWA), noise percentage doses, and peak levels were also collected. The mean Leq for all band directors was 90.5 dBA. The total accumulated noise percentage dose for all band directors was 77.6% of the maximum allowable daily noise dose under the OSHA standard. The total calculated TWA for all band directors was 88.2% of the maximum allowable daily noise dose under the OSHA standard. The total accumulated noise percentage dose for all band directors was 152.1% of the maximum allowable daily noise dose under the NIOSH standards, and the total calculated TWA for all band directors was 93dBA of the maximum allowable daily noise dose under the NIOSH standard. Multiple regression analysis revealed that the room volume, the level of acoustical treatment and the mean room reverberation time predicted 80% of the variance in sound pressure levels in this study.

  15. X-BAND KLYSTRON DEVELOPMENT AT SLAC

    Energy Technology Data Exchange (ETDEWEB)

    Vlieks, Arnold E.; /SLAC

    2009-08-03

    The development of X-band klystrons at SLAC originated with the idea of building an X-band Linear Collider in the late 1980's. Since then much effort has been expended in developing a reliable X-band Power source capable of delivering >50 MW RF power in pulse widths >1.5 {micro}s. I will report on some of the technical issues and design strategies which have led to the current SLAC klystron designs.

  16. ANALISIS TIPOGRAFI PADA LOGOTYPE BAND FORGOTTEN

    OpenAIRE

    Atang Riyan Isnandar; wantoro wantoro wantoro

    2016-01-01

    Abstrak Forgotten merupakan band asal kota Bandung yang beraliran death metal. Band ini telah memiliki beberapa album yang cukup sukses. Salah satu faktor yang turut berperan penting dalam album-album Forgotten adalah desain sampul album. Sampul album merupakan identitas dan pesan dari musik yang dibawakan oleh Forgotten. Dalam sampul album, terdapat salah satu elemen visual yaitu Tipografi. Salah satu peran tipografi dalam sampul album Forgotten adalah sebagai logotype dari band. Yang menar...

  17. Engineering the hypersonic phononic band gap of hybrid Bragg stacks.

    Science.gov (United States)

    Schneider, Dirk; Liaqat, Faroha; El Boudouti, El Houssaine; El Hassouani, Youssef; Djafari-Rouhani, Bahram; Tremel, Wolfgang; Butt, Hans-Jürgen; Fytas, George

    2012-06-13

    We report on the full control of phononic band diagrams for periodic stacks of alternating layers of poly(methyl methacrylate) and porous silica combining Brillouin light scattering spectroscopy and theoretical calculations. These structures exhibit large and robust on-axis band gaps determined by the longitudinal sound velocities, densities, and spacing ratio. A facile tuning of the gap width is realized at oblique incidence utilizing the vector nature of the elastic wave propagation. Off-axis propagation involves sagittal waves in the individual layers, allowing access to shear moduli at nanoscale. The full theoretical description discerns the most important features of the hypersonic one-dimensional crystals forward to a detailed understanding, a precondition to engineer dispersion relations in such structures.

  18. Band structure engineered layered metals for low-loss plasmonics

    Science.gov (United States)

    Gjerding, Morten N.; Pandey, Mohnish; Thygesen, Kristian S.

    2017-04-01

    Plasmonics currently faces the problem of seemingly inevitable optical losses occurring in the metallic components that challenges the implementation of essentially any application. In this work, we show that Ohmic losses are reduced in certain layered metals, such as the transition metal dichalcogenide TaS2, due to an extraordinarily small density of states for scattering in the near-IR originating from their special electronic band structure. On the basis of this observation, we propose a new class of band structure engineered van der Waals layered metals composed of hexagonal transition metal chalcogenide-halide layers with greatly suppressed intrinsic losses. Using first-principles calculations, we show that the suppression of optical losses lead to improved performance for thin-film waveguiding and transformation optics.

  19. Theory of Thermodynamic Variables of Rubber Band Heat Engine

    International Nuclear Information System (INIS)

    Muharayu, Nurhidayah; Widayani; Khairurrijal

    2016-01-01

    Rubber band heat engine is a heat engine that is easily applied in the experiment. However, to get the data from the experimental results are required a formulation that is able to accommodate the data, so that it will be obtained an accurate value. We show and analyze the variables thermodynamic formulation of rubber band heat engine to accommodate the experimental data, so that the equation of state, heat, work and efficiency are not only studied theoretically but also experimentally. The engine's efficiency is calculated for an idealized but reasonable model. The engine's work cycle is compared with a Carnot cycle, and it is shown to be equivalent to the Carnot cycle as an extremely ideal limiting case. We measured the force law parameters for a working model, and we obtained the efficiency of this model. (paper)

  20. Online plasma calculator

    Science.gov (United States)

    Wisniewski, H.; Gourdain, P.-A.

    2017-10-01

    APOLLO is an online, Linux based plasma calculator. Users can input variables that correspond to their specific plasma, such as ion and electron densities, temperatures, and external magnetic fields. The system is based on a webserver where a FastCGI protocol computes key plasma parameters including frequencies, lengths, velocities, and dimensionless numbers. FastCGI was chosen to overcome security problems caused by JAVA-based plugins. The FastCGI also speeds up calculations over PHP based systems. APOLLO is built upon the WT library, which turns any web browser into a versatile, fast graphic user interface. All values with units are expressed in SI units except temperature, which is in electron-volts. SI units were chosen over cgs units because of the gradual shift to using SI units within the plasma community. APOLLO is intended to be a fast calculator that also provides the user with the proper equations used to calculate the plasma parameters. This system is intended to be used by undergraduates taking plasma courses as well as graduate students and researchers who need a quick reference calculation.

  1. Band Gap Tuning and Defect Tolerance of Atomically Thin Two- Dimensional Organic-Inorganic Halide Perovskites

    DEFF Research Database (Denmark)

    Pandey, Mohnish; Jacobsen, Karsten Wedel; Thygesen, Kristian Sommer

    2016-01-01

    report first-principles calculations for isolated monolayers of the organometallic halide perovskites (C4H9NH3)2MX2Y2, where M = Pb, Ge, Sn and X,Y = Cl, Br, I. The band gaps computed using the GLLB-SC functional are found to be in excellent agreement with experimental photoluminescence data...... for the already synthesized perovskites. Finally, we study the effect of different defects on the band structure. We find that the most common defects only introduce shallow or no states in the band gap, indicating that these atomically thin 2D perovskites are likely to be defect tolerant....

  2. Band dispersion of MgB2, graphite and diamond from resonant inelastic scattering

    International Nuclear Information System (INIS)

    Sokolov, A V; Kurmaev, E Z; Leitch, S; Moewes, A; Kortus, J; Finkelstein, L D; Skorikov, N A; Xiao, C; Hirose, A

    2003-01-01

    The quantitative band mapping for MgB 2 , graphite and diamond are realized using resonant inelastic x-ray scattering (RIXS) measurements. RIXS shows distinct dispersive features when the excitation energy is tuned near B 1s and C 1s thresholds, which are assigned to the calculated energy bands using k → -momentum conservation. The agreement between experiment and theory suggests that electron-electron interactions are not important for MgB 2 , which behaves like a conventional metal and is well described by band theory

  3. Band gap of two-dimensional fiber-air photonic crystals

    Energy Technology Data Exchange (ETDEWEB)

    Yang, Shu, E-mail: yangshu5678@163.com; Li, Masha

    2016-04-15

    A two-dimensional photonic crystal (PC) composed of textile fiber and air is initially discussed in this paper. Textile materials are so called soft materials, which are different from the previous PCs composed of rigid materials. The plain wave expansion method is used to calculate band structure of different PCs by altering component properties or structural parameters. Results show that the dielectric constant of textile fibers, fiber filling ratio and lattice arrangement are effective factors which influence PCs' band gap. Yet lattice constant and fiber diameter make inconspicuous influence on the band gap feature.

  4. Pathway to oxide photovoltaics via band-structure engineering of SnO

    Directory of Open Access Journals (Sweden)

    Haowei Peng

    2016-10-01

    Full Text Available All-oxide photovoltaics could open rapidly scalable manufacturing routes, if only oxide materials with suitable electronic and optical properties were developed. SnO has exceptional doping and transport properties among oxides, but suffers from a strongly indirect band gap. Here, we address this shortcoming by band-structure engineering through isovalent but heterostructural alloying with divalent cations (Mg, Ca, Sr, and Zn. Using first-principles calculations, we show that suitable band gaps and optical properties close to that of direct semiconductors are achievable, while the comparatively small effective masses are preserved in the alloys. Initial thin film synthesis and characterization support the feasibility of the approach.

  5. Derivations of 18O Abundances in Comets Using the Ultraviolet Bands of 18OH

    Directory of Open Access Journals (Sweden)

    Sang Joon Kim

    2000-12-01

    Full Text Available A fluorescent equilibrium model for the 1-0 band of the A-X system of 18OH has been constructed. Line positions and intensities have been calculated for possible future spectroscopic observations of these bands from space in order to derive 18O/16O ratios in comets. It is demonstrated that the strong lines of the 1-0 band can be observable for a moderately bright comet using a high resolution spectrometer with a reasonable exposure time.

  6. Band inversion mechanism in topological insulators: A guideline for materials design

    KAUST Repository

    Zhu, Zhiyong

    2012-06-01

    Alteration of the topological order by band inversion is a key ingredient of a topologically nontrivial material. Using first-principles calculations for HgTe, PtScBi, and Bi2Se3, we argue that it is not accurate to ascribe the band inversion to the spin-orbit coupling. Instead, scalar relativistic effects and/or lattice distortions are found to be essential. Therefore, the search for topologically nontrivial materials should focus on band shifts due to these mechanisms rather than spin-orbit coupling. We propose an effective scheme to search for new topological insulators.

  7. Pathway to oxide photovoltaics via band-structure engineering of SnO

    Science.gov (United States)

    Peng, Haowei; Bikowski, Andre; Zakutayev, Andriy; Lany, Stephan

    2016-10-01

    All-oxide photovoltaics could open rapidly scalable manufacturing routes, if only oxide materials with suitable electronic and optical properties were developed. SnO has exceptional doping and transport properties among oxides, but suffers from a strongly indirect band gap. Here, we address this shortcoming by band-structure engineering through isovalent but heterostructural alloying with divalent cations (Mg, Ca, Sr, and Zn). Using first-principles calculations, we show that suitable band gaps and optical properties close to that of direct semiconductors are achievable, while the comparatively small effective masses are preserved in the alloys. Initial thin film synthesis and characterization support the feasibility of the approach.

  8. Gamma-ray spectroscopy at the limits: first observation of rotational bands in 255Lr.

    Science.gov (United States)

    Ketelhut, S; Greenlees, P T; Ackermann, D; Antalic, S; Clément, E; Darby, I G; Dorvaux, O; Drouart, A; Eeckhaudt, S; Gall, B J P; Görgen, A; Grahn, T; Gray-Jones, C; Hauschild, K; Herzberg, R-D; Hessberger, F P; Jakobsson, U; Jones, G D; Jones, P; Julin, R; Juutinen, S; Khoo, T-L; Korten, W; Leino, M; Leppänen, A-P; Ljungvall, J; Moon, S; Nyman, M; Obertelli, A; Pakarinen, J; Parr, E; Papadakis, P; Peura, P; Piot, J; Pritchard, A; Rahkila, P; Rostron, D; Ruotsalainen, P; Sandzelius, M; Sarén, J; Scholey, C; Sorri, J; Steer, A; Sulignano, B; Theisen, Ch; Uusitalo, J; Venhart, M; Zielinska, M; Bender, M; Heenen, P-H

    2009-05-29

    The rotational band structure of 255Lr has been investigated using advanced in-beam gamma-ray spectroscopic techniques. To date, 255Lr is the heaviest nucleus to be studied in this manner. One rotational band has been unambiguously observed and strong evidence for a second rotational structure was found. The structures are tentatively assigned to be based on the 1/2-[521] and 7/2-[514] Nilsson states, consistent with assignments from recently obtained alpha decay data. The experimental rotational band dynamic moment of inertia is used to test self-consistent mean-field calculations using the Skyrme SLy4 interaction and a density-dependent pairing force.

  9. First triaxial superdeformed band in sup 1 sup 7 sup 0 Hf

    CERN Document Server

    Neusser, A; Bringel, P; Domscheit, J; Mergel, E; Nenoff, N; Singh, A K; Hagemann, G B; Jensen, D R; Bhattacharya, S; Curien, D; Dorvaux, O; Hannachi, F; López-Martens, A

    2002-01-01

    First evidence is presented for triaxial superdeformation in sup 1 sup 7 sup 0 Hf. High-spin states in this nucleus have been investigated in a gamma-ray coincidence measurement using the EUROBALL spectrometer array. A new band was discovered which has moments of inertia that are very similar to the ones of triaxial superdeformed bands in neighbouring Hf and Lu nuclei. The intensities with which these bands are populated are different from what may be expected from calculated potential-energy minima. (orig.)

  10. Tunable Band Gap and Conductivity Type of ZnSe/Si Core-Shell Nanowire Heterostructures

    Directory of Open Access Journals (Sweden)

    Yijie Zeng

    2014-10-01

    Full Text Available The electronic properties of zincblende ZnSe/Si core-shell nanowires (NWs with a diameter of 1.1–2.8 nm are calculated by means of the first principle calculation. Band gaps of both ZnSe-core/Si-shell and Si-core/ZnSe-shell NWs are much smaller than those of pure ZnSe or Si NWs. Band alignment analysis reveals that the small band gaps of ZnSe/Si core-shell NWs are caused by the interface state. Fixing the ZnSe core size and enlarging the Si shell would turn the NWs from intrinsic to p-type, then to metallic. However, Fixing the Si core and enlarging the ZnSe shell would not change the band gap significantly. The partial charge distribution diagram shows that the conduction band maximum (CBM is confined in Si, while the valence band maximum (VBM is mainly distributed around the interface. Our findings also show that the band gap and conductivity type of ZnSe/Si core-shell NWs can be tuned by the concentration and diameter of the core-shell material, respectively.

  11. High resolution absorption cross-sections and band oscillator strengths of the Schumann-Runge absorption bands of isotopic oxygen, (O-18)2, at 79 K

    Science.gov (United States)

    Yoshino, K.; Freeman, D. E.; Esmond, J. R.; Friedman, R. S.; Parkinson, W. H.

    1988-01-01

    Cross-sections of (O-18)2 at 79 K have been obtained from photoabsorption measurements at various pressures throughout the wavelength region 177.8-197.8 nm with a 6.65 m photoelectric scanning spectrometer equipped with a 2400 lines/mm grating and having an instrumental width (FWHM) of 0.0013 nm. The measured absorption cross-sections of the Schumann-Runge bands (14,0) through (2,0) are, with the exception of the (12,0) band, independent of the instrumental width. The measured cross-sections are presented graphically here and are available at wavenumber intervals of about 0.1/cm as numerical compilations stored on magnetic tape. Band oscillator strengths of those bands have been determined by direct numerical integration of the measured absolute cross-sections and are in excellent agreement with these theoretically calculated values.

  12. Electron self-energy calculation using a general multi-pole approximation

    CERN Document Server

    Soininen, J A; Shirley, E L

    2003-01-01

    We present a method for calculating the inverse of the dielectric matrix in a solid using a band Lanczos algorithm. The method produces a multi-pole approximation for the inverse dielectric matrix with an arbitrary number of poles. We discuss how this approximation can be used to calculate the screened Coulomb interaction needed for electron self-energy calculations in solids.

  13. Crossing points in the electronic band structure of vanadium oxide

    Directory of Open Access Journals (Sweden)

    Keshav N. Shrivastava

    2010-03-01

    Full Text Available The electronic band structures of several models of vanadium oxide are calculated. In the models 1-3, every vanadium atom is connected to 4 oxygen atoms and every oxygen atom is connected to 4 vanadium atoms. In model 1, a=b=c 2.3574 Å; in model 2, a= 4.7148 Å, b= 2.3574 Å and c= 2.3574 Å; and in model 3, a= 4.7148 Å, b= 2.3574 Å and c= 4.7148 Å. In the models 4-6, every vanadium atom is connected to 4 oxygen atoms and every oxygen atom is connected to 2 vanadium atoms. In model 4, a=b= 4.551 Å and c= 2.851 Å; in model 5, a=b=c= 3.468 Å; and in model 6, a=b=c= 3.171 Å. We have searched for a crossing point in the band structure of all the models. In model 1 there is a point at which five bands appear to meet but the gap is 7.3 meV. In model 2 there is a crossing point between G and F points and there is a point between F and Q with the gap ≈ 3.6608 meV. In model 3, the gap is very small, ~ 10-5 eV. In model 4, the gap is 5.25 meV. In model 5, the gap between Z and G points is 2.035 meV, and in model 6 the gap at Z point is 4.3175 meV. The crossing point in model 2 looks like one line is bent so that the supersymmetry is broken. When pseudopotentials are replaced by a full band calculation, the crossing point changes into a gap of 2.72 x 10-4 eV.

  14. Calculating Quenching Weights

    CERN Document Server

    Salgado, C A; Salgado, Carlos A.; Wiedemann, Urs Achim

    2003-01-01

    We calculate the probability (``quenching weight'') that a hard parton radiates an additional energy fraction due to scattering in spatially extended QCD matter. This study is based on an exact treatment of finite in-medium path length, it includes the case of a dynamically expanding medium, and it extends to the angular dependence of the medium-induced gluon radiation pattern. All calculations are done in the multiple soft scattering approximation (Baier-Dokshitzer-Mueller-Peign\\'e-Schiff--Zakharov ``BDMPS-Z''-formalism) and in the single hard scattering approximation (N=1 opacity approximation). By comparison, we establish a simple relation between transport coefficient, Debye screening mass and opacity, for which both approximations lead to comparable results. Together with this paper, a CPU-inexpensive numerical subroutine for calculating quenching weights is provided electronically. To illustrate its applications, we discuss the suppression of hadronic transverse momentum spectra in nucleus-nucleus colli...

  15. Calculations of quasi-particle spectra of semiconductors under pressure

    DEFF Research Database (Denmark)

    Christensen, Niels Egede; Svane, Axel; Cardona, M.

    2011-01-01

    Different approximations in calculations of electronic quasiparticle states in semiconductors are compared and evaluated with respect to their validity in predictions of optical properties. The quasi-particle self-consistent GW (QSGW) approach yields values of the band gaps which are close...

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

    Indian Academy of Sciences (India)

    S CHEDDADI

    2017-11-28

    Nov 28, 2017 ... The predicted band gaps using the modified Becke–Johnson. (mBJ) exchange approximation are in fairly good agreement with the experimental data. The optical constants such as the dielectric function, refractive index, and the extinction coefficient are calculated and analysed. The independent elastic ...

  17. Calculation of CWKB envelope in boson and fermion productions

    Indian Academy of Sciences (India)

    We consider three different models of inflation and use CWKB technique to calculate the envelope to understand the structure of resonance band formation. We observe that ... 2 I Chowdhury1. Department of Physics, University of Kalyani, Kalyani 741 235, India; IUCAA, Post Bag 4, Ganeshkhind, Pune 411 007, India ...

  18. Daylight calculations in practice

    DEFF Research Database (Denmark)

    Iversen, Anne; Roy, Nicolas; Hvass, Mette

    programs can give different results. This can be due to restrictions in the program itself and/or be due to the skills of the persons setting up the models. This is crucial as daylight calculations are used to document that the demands and recommendations to daylight levels outlined by building authorities....... The aim of the project was to obtain a better understanding of what daylight calculations show and also to gain knowledge of how the different daylight simulation programs perform compared with each other. Furthermore the aim was to provide knowledge of how to build up the 3D models that were...

  19. Lattice cell burnup calculation

    International Nuclear Information System (INIS)

    Pop-Jordanov, J.

    1977-01-01

    Accurate burnup prediction is a key item for design and operation of a power reactor. It should supply information on isotopic changes at each point in the reactor core and the consequences of these changes on the reactivity, power distribution, kinetic characters, control rod patterns, fuel cycles and operating strategy. A basic stage in the burnup prediction is the lattice cell burnup calculation. This series of lectures attempts to give a review of the general principles and calculational methods developed and applied in this area of burnup physics

  20. Spontaneous reduction of the prolapsed stomach in a case of anterior band slippage after laparoscopic adjustable gastric banding.

    Science.gov (United States)

    Darius, T; Aelvoet, Ch; Tollens, T; Vanrykel, J P

    2007-01-01

    Band slippage is a common late complication after laparoscopic adjustable gastric banding. We present the first report in literature of a spontaneous reduction of the prolapsed stomach after band deflation in a case of anterior band slippage.

  1. Temperature Dependence of the Energy Band Diagram of AlGaN/GaN Heterostructure

    Directory of Open Access Journals (Sweden)

    Yanli Liu

    2018-01-01

    Full Text Available Temperature dependence of the energy band diagram of AlGaN/GaN heterostructure was investigated by theoretical calculation and experiment. Through solving Schrodinger and Poisson equations self-consistently by using the Silvaco Atlas software, the energy band diagram with varying temperature was calculated. The results indicate that the conduction band offset of AlGaN/GaN heterostructure decreases with increasing temperature in the range of 7 K to 200 K, which means that the depth of quantum well at AlGaN/GaN interface becomes shallower and the confinement of that on two-dimensional electron gas reduces. The theoretical calculation results are verified by the investigation of temperature dependent photoluminescence of AlGaN/GaN heterostructure. This work provides important theoretical and experimental basis for the performance degradation of AlGaN/GaN HEMT with increasing temperature.

  2. Robust indirect band gap and anisotropy of optical absorption in B-doped phosphorene.

    Science.gov (United States)

    Wu, Zhi-Feng; Gao, Peng-Fei; Guo, Lei; Kang, Jun; Fang, Dang-Qi; Zhang, Yang; Xia, Ming-Gang; Zhang, Sheng-Li; Wen, Yu-Hua

    2017-12-06

    A traditional doping technique plays an important role in the band structure engineering of two-dimensional nanostructures. Since electron interaction is changed by doping, the optical and electrochemical properties could also be significantly tuned. In this study, density functional theory calculations have been employed to explore the structural stability, and electronic and optical properties of B-doped phosphorene. The results show that all B-doped phosphorenes are stable with a relatively low binding energy. Of particular interest is that these B-doped systems exhibit an indirect band gap, which is distinct from the direct one of pure phosphorene. Despite the different concentrations and configurations of B dopants, such indirect band gaps are robust. The screened hybrid density functional HSE06 predicts that the band gap of B-doped phosphorene is slightly smaller than that of pure phosphorene. Spatial charge distributions at the valence band maximum (VBM) and the conduction band minimum (CBM) are analyzed to understand the features of an indirect band gap. By comparison with pure phosphorene, B-doped phosphorenes exhibit strong anisotropy and intensity of optical absorption. Moreover, B dopants could enhance the stability of Li adsorption on phosphorene with less sacrifice of the Li diffusion rate. Our results suggest that B-doping is an effective way of tuning the band gap, enhancing the intensity of optical absorption and improving the performances of Li adsorption, which could promote potential applications in novel optical devices and lithium-ion batteries.

  3. Generalized thermoelastic wave band gaps in phononic crystals without energy dissipation

    Science.gov (United States)

    Wu, Ying; Yu, Kaiping; Li, Xiao; Zhou, Haotian

    2016-01-01

    We present a theoretical investigation of the thermoelastic wave propagation in the phononic crystals in the context of Green-Nagdhi theory by taking thermoelastic coupling into account. The thermal field is assumed to be steady. Thermoelastic wave band structures of 3D and 2D are derived by using the plane wave expansion method. For the 2D problem, the anti-plane shear mode is not affected by the temperature difference. Thermoelastic wave bands of the in-plane x-y mode are calculated for lead/silicone rubber, aluminium/silicone rubber, and aurum/silicone rubber phononic crystals. The new findings in the numerical results indicate that the thermoelastic wave bands are composed of the pure elastic wave bands and the thermal wave bands, and that the thermal wave bands can serve as the low boundary of the first band gap when the filling ratio is low. In addition, for the lead/silicone rubber phononic crystals the effects of lattice type (square, rectangle, regular triangle, and hexagon) and inclusion shape (circle, oval, and square) on the normalized thermoelastic bandwidth and the upper/lower gap boundaries are analysed and discussed. It is concluded that their effects on the thermoelastic wave band structure are remarkable.

  4. Band Offsets at the Interface between Crystalline and Amorphous Silicon from First Principles

    Science.gov (United States)

    Jarolimek, K.; Hazrati, E.; de Groot, R. A.; de Wijs, G. A.

    2017-07-01

    The band offsets between crystalline and hydrogenated amorphous silicon (a -Si ∶H ) are key parameters governing the charge transport in modern silicon heterojunction solar cells. They are an important input for macroscopic simulators that are used to further optimize the solar cell. Past experimental studies, using x-ray photoelectron spectroscopy (XPS) and capacitance-voltage measurements, have yielded conflicting results on the band offset. Here, we present a computational study on the band offsets. It is based on atomistic models and density-functional theory (DFT). The amorphous part of the interface is obtained by relatively long DFT first-principles molecular-dynamics runs at an elevated temperature on 30 statistically independent samples. In order to obtain a realistic conduction-band position the electronic structure of the interface is calculated with a hybrid functional. We find a slight asymmetry in the band offsets, where the offset in the valence band (0.29 eV) is larger than in the conduction band (0.17 eV). Our results are in agreement with the latest XPS measurements that report a valence-band offset of 0.3 eV [M. Liebhaber et al., Appl. Phys. Lett. 106, 031601 (2015), 10.1063/1.4906195].

  5. Calculating magnetohydrodynamic flow spectra

    NARCIS (Netherlands)

    Nijboer, R. J.; van der Holst, B.; Poedts, S.; Goedbloed, J. P.

    1997-01-01

    We describe a numerical method for calculating the magnetohydrodynamic (MHD) spectrum of one-dimensional equilibria with Bow. Due to a general formulation, the spectrum for two different equilibrium geometries, viz. a plane slab and a cylinder, can be investigated. The linearised equations are

  6. Languages for structural calculations

    International Nuclear Information System (INIS)

    Thomas, J.B.; Chambon, M.R.

    1988-01-01

    The differences between human and computing languages are recalled. It is argued that they are to some extent structured in antagonistic ways. Languages in structural calculation, in the past, present, and future, are considered. The contribution of artificial intelligence is stressed [fr

  7. Monte Carlo alpha calculation

    Energy Technology Data Exchange (ETDEWEB)

    Brockway, D.; Soran, P.; Whalen, P.

    1985-01-01

    A Monte Carlo algorithm to efficiently calculate static alpha eigenvalues, N = ne/sup ..cap alpha..t/, for supercritical systems has been developed and tested. A direct Monte Carlo approach to calculating a static alpha is to simply follow the buildup in time of neutrons in a supercritical system and evaluate the logarithmic derivative of the neutron population with respect to time. This procedure is expensive, and the solution is very noisy and almost useless for a system near critical. The modified approach is to convert the time-dependent problem to a static ..cap alpha../sup -/eigenvalue problem and regress ..cap alpha.. on solutions of a/sup -/ k/sup -/eigenvalue problem. In practice, this procedure is much more efficient than the direct calculation, and produces much more accurate results. Because the Monte Carlo codes are intrinsically three-dimensional and use elaborate continuous-energy cross sections, this technique is now used as a standard for evaluating other calculational techniques in odd geometries or with group cross sections.

  8. Cooling tower calculations

    International Nuclear Information System (INIS)

    Simonkova, J.

    1988-01-01

    The problems are summed up of the dynamic calculation of cooling towers with forced and natural air draft. The quantities and relations are given characterizing the simultaneous exchange of momentum, heat and mass in evaporative water cooling by atmospheric air in the packings of cooling towers. The method of solution is clarified in the calculation of evaporation criteria and thermal characteristics of countercurrent and cross current cooling systems. The procedure is demonstrated of the calculation of cooling towers, and correction curves and the effect assessed of the operating mode at constant air number or constant outlet air volume flow on their course in ventilator cooling towers. In cooling towers with the natural air draft the flow unevenness is assessed of water and air relative to its effect on the resulting cooling efficiency of the towers. The calculation is demonstrated of thermal and resistance response curves and cooling curves of hydraulically unevenly loaded towers owing to the water flow rate parameter graded radially by 20% along the cross-section of the packing. Flow rate unevenness of air due to wind impact on the outlet air flow from the tower significantly affects the temperatures of cooled water in natural air draft cooling towers of a design with lower demands on aerodynamics, as early as at wind velocity of 2 m.s -1 as was demonstrated on a concrete example. (author). 11 figs., 10 refs

  9. Solid State KA-Band, Solid State W-Band and TWT Amplifiers, Phase I

    Data.gov (United States)

    National Aeronautics and Space Administration — Phase I of the proposal describes plans to develop a state of the art transmitter for the W-Band and KA -Band Cloud Radar system. Our focus will be concentrated in...

  10. Band structure in 95Ru

    International Nuclear Information System (INIS)

    Goswami, A.; Saha, M.; Bhattacharya, S.; Dasmahapatra, B.; Basu, P.; Bhattacharya, P.; Chatterjee, M.L.; Banerjee, P.; Sen, S.

    1990-01-01

    The 95 Ru nucleus has been studied through the 94 Mo(α,3n) 95 Ru reaction. A level scheme has been proposed from γ-γ coincidence data and spin assignments are made on the basis of the results of angular distribution measurements. A rotation-particle coupling calculation has been performed and the proposed level scheme is discussed in the light of its predictions. The results obtained in the present work are also compared to those of previous investigations on this nucleus

  11. Maximizing band gaps in plate structures

    DEFF Research Database (Denmark)

    Halkjær, Søren; Sigmund, Ole; Jensen, Jakob Søndergaard

    2006-01-01

    Band gaps, i.e., frequency ranges in which waves cannot propagate, can be found in elastic structures for which there is a certain periodic modulation of the material properties or structure. In this paper, we maximize the band gap size for bending waves in a Mindlin plate. We analyze an infinite...

  12. Link adaptation in unlicensed radio bands

    NARCIS (Netherlands)

    Haartsen, J.C.; Schutter, George B.W.

    2005-01-01

    This paper presents a new collaborative mechanism for efficient coordination of radio communication devices, in particular addressing the unlicensed ISM band at 2.4 GHz. As the traffic in the ISM band is increasing tremendously, the potential for interference between uncoordinated devices is

  13. Symptomatic mesodiverticular bands in children | Bertozzi | Annals ...

    African Journals Online (AJOL)

    Symptomatic mesodiverticular bands in children. ... Abstract. Objective: The aim of this study was to review the English literature about a rare condition such as symptomatic mesodiverticular bands (MDBs) in children. Background: The MDB is an ... All cases reported an intestinal occlusion as clinical picture. Internal hernia ...

  14. Concert Band Instrumentation: Realities and Remedies.

    Science.gov (United States)

    Rogers, George L.

    1991-01-01

    Suggests ways to solve problems resulting from imbalanced instrumentation in school concert bands. Identifies sources of imbalance. Encourages band directors to plan for correct instrumentation, to match students' characteristics and abilities to instruments, and to recruit students to play needed instruments. Discusses the benefits of balanced…

  15. Low band gap polymers for organic photovoltaics

    DEFF Research Database (Denmark)

    Bundgaard, Eva; Krebs, Frederik C

    2007-01-01

    Low band gap polymer materials and their application in organic photovoltaics (OPV) are reviewed. We detail the synthetic approaches to low band gap polymer materials starting from the early methodologies employing quinoid homopolymer structures to the current state of the art that relies...... in photovoltaic applications and give a tabular overview of rarely applied materials....

  16. Complex band structure and electronic transmission eigenchannels

    DEFF Research Database (Denmark)

    Jensen, Anders; Strange, Mikkel; Smidstrup, Soren

    2017-01-01

    molecular junctions. The molecular junctions show that both the length dependence of the total transmission and the individual transmission eigenvalues can be, almost always, found through the complex band structure. The complex band structure of the semi-conducting material, however, does not predict...

  17. Stop! Look! Listen! for Effective Band Rehearsals.

    Science.gov (United States)

    Townsend, Alfred S.

    2003-01-01

    Discusses how band conductors can develop student skills in three areas: (1) when the conductor stops the band; (2) teaching the students to pay attention and watch the conductor; and (3) improving the student listening skills. Includes information on instructing students to play chorales. (CMK)

  18. Conduction bands in classical periodic potentials

    Indian Academy of Sciences (India)

    a quantum particle in a conduction band and drift at a constant average velocity through the potential as if it were undergoing resonant tunnelling. The classical conduction bands for this potential are determined numerically with high precision. Keywords. PT symmetry; complex trajectories; complex classical mechanics; ...

  19. Artificial Oxide Heterostructures with Tunable Band Gap

    Science.gov (United States)

    2016-12-20

    tunable band gap and band structures in epitaxial grown CaMnO3. The efforts have been devoted to (1) the thin film growth; (2) the tunable optical...plan to pursue a claim for personal or organizational intellectual property? Changes in research objectives (if any): Change in AFOSR Program Officer

  20. Error Analysis of Band Matrix Method

    OpenAIRE

    Taniguchi, Takeo; Soga, Akira

    1984-01-01

    Numerical error in the solution of the band matrix method based on the elimination method in single precision is investigated theoretically and experimentally, and the behaviour of the truncation error and the roundoff error is clarified. Some important suggestions for the useful application of the band solver are proposed by using the results of above error analysis.

  1. Low-Noise Band-Pass Amplifier

    Science.gov (United States)

    Kleinberg, L.

    1982-01-01

    Circuit uses standard components to overcome common limitation of JFET amplifiers. Low-noise band-pass amplifier employs JFET and operational amplifier. High gain and band-pass characteristics are achieved with suitable choice of resistances and capacitances. Circuit should find use as low-noise amplifier, for example as first stage instrumentation systems.

  2. Deformed configurations, band structures and spectroscopic ...

    Indian Academy of Sciences (India)

    2014-03-20

    Mar 20, 2014 ... nuclei, e.g., in 16O (Z = N = 8) [12,13] and 56Ni (Z = N = 28) [14–16], coexisting with the spherical ground configuration. Recently, Hwang et al [2] have observed deformed rotational bands in 82Ge. To our knowledge, these deformed rotational bands have not been studied theoretically so far though there ...

  3. Reflectivity calculated for a 3D silicon photonic band gap crystal with finite support

    NARCIS (Netherlands)

    Devashish, D.; Hasan, Shakeeb Bin; van der Vegt, Jacobus J.W.; Vos, Willem L.

    2016-01-01

    OpenCL is an open standard for parallel programming of heterogeneous compute devices, such as GPUs, CPUs, DSPs or FPGAs. However, the verbosity of its C host API can hinder application development. In this paper we present cf4ocl, a software library for rapid development of OpenCL programs in pure

  4. Adsorption of Ti on LiAlH4 surfaces studied by band structure calculations

    International Nuclear Information System (INIS)

    Loevvik, O.M.

    2004-01-01

    LiAlH 4 is a potential light-weight hydrogen storage material if hydrogenation can be made reversible. In NaAlH 4 this may be done by adding small amounts of Ti, but the same effect has not yet been observed in LiAlH 4 . To understand these mechanisms, detailed studies of the materials with and without the additive are necessary. In this study, two-dimensional slabs representing the open (0 1 0) and densely packed (1 0 1) surfaces of LiAlH 4 have been used to model adsorption of titanium atoms on those surfaces. The results show that the Ti atom tends to move below the surface towards interstitial sites rather than binding to a Li ion or AlH 4 complex at the surface

  5. Atomic-Monolayer MoS2 Band-to-Band Tunneling Field-Effect Transistor

    KAUST Repository

    Lan, Yann Wen

    2016-09-05

    The experimental observation of band-to-band tunneling in novel tunneling field-effect transistors utilizing a monolayer of MoS2 as the conducting channel is demonstrated. Our results indicate that the strong gate-coupling efficiency enabled by two-dimensional materials, such as monolayer MoS2, results in the direct manifestation of a band-to-band tunneling current and an ambipolar transport.

  6. 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 \

  7. Behaviour of hydrogen in wide band gap oxides

    Energy Technology Data Exchange (ETDEWEB)

    Li, H.; Robertson, J. [Department of Engineering, Cambridge University, Cambridge CB2 1PZ (United Kingdom)

    2014-05-28

    The defect formation energies and atomic geometries of interstitial hydrogen in its different charge states in a number of wide band gap oxides are calculated by the Heyd, Scuseria, Ernzerhof hybrid functional. As in semiconductors, two behaviours are found, it acts either as an amphoteric defect or as a shallow donor. There are large scale lattice relaxations between the different charge states for the case of the amphoteric defect. Interestingly, we find that the +/− transition level does have a good alignment below the vacuum level, as was found previously for tetrahedral semiconductors.

  8. Behaviour of hydrogen in wide band gap oxides

    Science.gov (United States)

    Li, H.; Robertson, J.

    2014-05-01

    The defect formation energies and atomic geometries of interstitial hydrogen in its different charge states in a number of wide band gap oxides are calculated by the Heyd, Scuseria, Ernzerhof hybrid functional. As in semiconductors, two behaviours are found, it acts either as an amphoteric defect or as a shallow donor. There are large scale lattice relaxations between the different charge states for the case of the amphoteric defect. Interestingly, we find that the +/- transition level does have a good alignment below the vacuum level, as was found previously for tetrahedral semiconductors.

  9. The limiting efficiency of band gap graded solar cells

    Energy Technology Data Exchange (ETDEWEB)

    Rafat, Nadia H. [Faculty of Engineering, Cairo University, Giza (Egypt); Habib, S.E.D. [Faculty of electronics and communication, Cairo University, Giza (Egypt)

    1998-09-04

    Two fundamental mechanisms limit the maximum attainable efficiency of solar cells, namely the radiative recombination and Auger recombination. We show in this paper that proper band gap grading of the solar cell localizes the Auger recombination around the metallurgical junction. Two beneficial effects result from this Auger recombination localization; first the cell is less sensitive to the surface conditions, and second, the previous estimates for the limiting efficiency of solar cells by Shockley, Tiedje, and Green are revised upwardly. We calculate the optimum bandgap grading profile for several real material systems, including GaInAsP lattice matched to InP, and a-SiGe on a-Si substrate

  10. First Principle Calculation of Electronic, Optical Properties and Photocatalytic Potential of CuO Surfaces

    OpenAIRE

    Ahmad, Faozan

    2016-01-01

    We have performed DFT calculations of electronic structure, optical properties and photocatalytic potential of the low-index surfaces of CuO. Photocatalytic reaction on the surface of semiconductor requires the appropriate band edge of the semiconductor surface to drive redox reactions. The calculation begins with the electronic structure of bulk system; it aims to determine realistic input parameters and band gap prediction. CuO is an antiferromagnetic material with strong electronic correla...

  11. Band-type microelectrodes for amperometric immunoassays

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Ga-Yeon; Chang, Young Wook; Ko, Hyuk [Department of Materials Science and Engineering, Yonsei University, 134 Shinchon-dong, Seodaemun-gu, Seoul, 120-749 (Korea, Republic of); Kang, Min-Jung [Korea Institute of Science and Technology (KIST), Seoul (Korea, Republic of); Pyun, Jae-Chul, E-mail: jcpyun@yonsei.ac.kr [Department of Materials Science and Engineering, Yonsei University, 134 Shinchon-dong, Seodaemun-gu, Seoul, 120-749 (Korea, Republic of)

    2016-07-20

    A band-type microelectrode was made using a parylene-N film as a passivation layer. A circular-type, mm-scale electrode with the same diameter as the band-type microelectrode was also made with an electrode area that was 5000 times larger than the band-type microelectrode. By comparing the amperometric signals of 3,5,3′,5′-tetramethylbenzidine (TMB) samples at different optical density (OD) values, the band-type microelectrode was determined to be 9 times more sensitive than the circular-type electrode. The properties of the circular-type and the band-type electrodes (e.g., the shape of their cyclic voltammograms, the type of diffusion layer used, and the diffusion layer thickness per unit electrode area) were characterized according to their electrode area using the COMSOL Multiphysics software. From these simulations, the band-type electrode was estimated to have the conventional microelectrode properties, even when the electrode area was 100 times larger than a conventional circular-type electrode. These results show that both the geometry and the area of an electrode can influence the properties of the electrode. Finally, amperometric analysis based on a band-type electrode was applied to commercial ELISA kits to analyze human hepatitis B surface antigen (hHBsAg) and human immunodeficiency virus (HIV) antibodies. - Highlights: • A band-type microelectrode was made using a parylene-N film as a passivation layer. • The band-type microelectrode was 14-times more sensitive than circular-type electrode. • The influence of geometry on microelectrode properties was simulated using COMSOL. • The band-type electrode was applied to ELISA kits for hHBsAg and hHIV-antibodies.

  12. LANSCE target calculations

    International Nuclear Information System (INIS)

    Grisham, D.L.; Brown, R.D.

    1989-01-01

    The LANSCE target operates at a beam current of 30 microamps. We present here the results of the finite-element calculations for the temperatures and stresses in the present target operated at 100 microamps. The calculations were run using the ABAQUS finite-element code. All finite-element codes require as input both the boundary conditions for the material being heated, and such material properties as the thermal conductivity, specific heat, and the elastic modulus. For the LANSCE target, the boundary conditions involve knowing the power deposition from the beam, and the heat transfer coefficients between the tungsten-alloy cylinder and the cooling water. We believe that these numbers are quite well established. 5 refs., 6 figs

  13. Osteoporosis Risk Calculators.

    Science.gov (United States)

    Edwards, Beatrice J

    Osteoporosis is a silent disease until fractures occur, patient recognition is the greatest clinical challenge. Although more than 20 million women in the US are estimated to have established osteoporosis the majority are not appropriately identified. Bone densitometry is the current gold standard for diagnosis of osteoporosis; but may not be feasible or cost-effective to recommend for all postmenopausal women. Therefore, questionnaires incorporating risk factors have been developed to aid the clinician in identifying women with osteoporosis. We will review Qfracture, CAnadian Risk for Osteoporosis Calculator (CAROC), the Simple Calculated Osteoporosis Risk Index (SCORE), the Osteoporosis Risk Assessment Index (ORAI), the Osteoporotic Self-assessment Tool (OST), ABONE, and the United States Preventive Services Task Force recommendations. Copyright © 2017 The International Society for Clinical Densitometry. Published by Elsevier Inc. All rights reserved.

  14. Calculating SPRT Interpolation Error

    Science.gov (United States)

    Filipe, E.; Gentil, S.; Lóio, I.; Bosma, R.; Peruzzi, A.

    2018-02-01

    Interpolation error is a major source of uncertainty in the calibration of standard platinum resistance thermometer (SPRT) in the subranges of the International Temperature Scale of 1990 (ITS-90). This interpolation error arises because the interpolation equations prescribed by the ITS-90 cannot perfectly accommodate all the SPRTs natural variations in the resistance-temperature behavior, and generates different forms of non-uniqueness. This paper investigates the type 3 non-uniqueness for fourteen SPRTs of five different manufacturers calibrated over the water-zinc subrange and demonstrates the use of the method of divided differences for calculating the interpolation error. The calculated maximum standard deviation of 0.25 mK (near 100°C) is similar to that observed in previous studies.

  15. Analytical Calculations for CAMEA

    OpenAIRE

    Markó, Márton

    2014-01-01

    CAMEA is a novel instrument concept, thus the performance has not been explored. Furthermore it is a complex instrument using many analyser arrays in a wide angular range. The performance of the instrument has been studied by use of three approaches: McStas simulations, analytical calculations, and prototyping. Due to the complexity of the instrument all of the previously mentioned methods can have faults misleading us during the instrument development. We use Monte Carlo and analytical model...

  16. Calculated apparent yields of rare gas fission products

    International Nuclear Information System (INIS)

    Delucchi, A.A.

    1975-01-01

    The apparent fission yield of the rare gas fission products from four mass chains is calculated as a function of separation time for six different fissioning systems. A plot of the calculated fission yield along with a one standard deviation error band is given for each rare gas fission product and for each fissioning system. Those parameters in the calculation that were major contributors to the calculated standard deviation at each separation time were identified and the results presented on a separate plot. To extend the usefulness of these calculations as new and better values for the input parameters become available, a third plot was generated for each system which shows how sensitive the derived fission yield is to a change in any given parameter used in the calculation. (U.S.)

  17. Band width and multiple-angle valence-state mapping of diamond

    Energy Technology Data Exchange (ETDEWEB)

    Jimenez, I.; Terminello, L.J.; Sutherland, D.G.J. [Lawrence Berkeley National Lab., CA (United States)] [and others

    1997-04-01

    The band width may be considered the single most important parameter characterizing the electronic structure of a solid. The ratio of band width and Coulomb repulsion determines how correlated or delocalized an electron system is. Some of the most interesting solids straddle the boundary between localized and delocalized, e.g. the high-temperature superconductors. The bulk of the band calculations available today is based on local density functional (DF) theory. Even though the Kohn-Sham eigenvalues from that theory do not represent the outcome of a band-mapping experiment, they are remarkably similar to the bands mapped via photoemission. Strictly speaking, one should use an excited state calculation that takes the solid`s many-body screening response to the hole created in photoemission into account. Diamond is a useful prototype semiconductor because of its low atomic number and large band width, which has made it a long-time favorite for testing band theory. Yet, the two experimental values of the band width of diamond have error bars of {+-}1 eV and differ by 3.2 eV. To obtain an accurate valence band width for diamond, the authors use a band-mapping method that collects momentum distributions instead of the usual energy distributions. This method has undergone extensive experimental and theoretical tests in determining the band width of lithium fluoride. An efficient, imaging photoelectron spectrometer is coupled with a state-of-the-art undulator beam line at the Advanced Light Source to allow collection of a large number of data sets. Since it takes only a few seconds to take a picture of the photoelectrons emitted into a 84{degrees} cone, the authors can use photon energies as high as 350 eV where the cross section for photoemission from the valence band is already quite low, but the emitted photoelectrons behave free-electron-like. This make its much easier to locate the origin of the inter-band transitions in momentum space.

  18. Is council tax valuation band a predictor of mortality?

    Directory of Open Access Journals (Sweden)

    Taylor Gordon J

    2002-09-01

    Full Text Available Abstract Background All current UK indices of socio-economic status have inherent problems, especially those used to govern resource allocation to the health sphere. The search for improved markers continues: this study proposes and tests the possibility that Council Tax Valuation Band (CTVB might match requirements. Presentation of the hypothesis To determine if there is an association between CTVB of final residence and mortality risk using the death registers of a UK general practice. Testing the hypothesis Standardised death rates and odds ratios (ORs for groups defined by CTVB of dwelling (A – H were calculated using one in four denominator samples from the practice lists. Analyses were repeated three times – between number of deaths and CTVB of residence of deceased 1992 – 1994 inclusive, 1995 – 1997 inc., 1998 – 2000 inc. In 856 deaths there were consistent and significant differences in death rates between CTVBs: above average for bands A and B residents; below average for other band residents. There were significantly higher ORs for A, B residents who were female and who died prematurely (before average group life expectancy. Implications of the hypothesis CTVB of final residence appears to be a proxy marker of mortality risk and could be a valuable indicator of health needs resource at household level. It is worthy of further exploration.

  19. Analysis of 2ν3 Band of Hto

    Science.gov (United States)

    Kobayashi, Kaori; Maki, Hiroki; Yamamoto, Takuya; Hara, Masanori; Hatano, Yuji; Ozeki, Hiroyuki

    2014-06-01

    Tritium is a radioactive isotope of hydrogen. Tritium released into natural enviroment is said to be converted into mostly HTO. The detection of HTO is important from the viewpoint of basic science as well as its radioactivity. Spectroscopy is a good tool for detection, however, high-resolution spectroscopy studies are still limited. The microwave study were carried out and the molecular constants of the ground state were determined. All fundamental ν_1, ν_2 and the ν_3 bands of HTO were reported. At 1.38 micron region, overtone and combination bands are expected. In this study, we prepared a new double wall cell for safe handling of highly concentrated tritiated water and carried out the near-infrared measurement. More than 100 transitions were observed and most of them were assigned to belong to the 2ν_3 band based on the previous quantum chemical calculations. We will report the current status of the analysis. P. Helminger, F. C. De Lucia, W. Gordy, P. A. Staats and H. W. Morgan, Phys. Rev. A, 10, 1072 (1974). S. D. Cope, D. K. Russell, H. A. Fry, L. H. Jones, and J. E. Barefield, J. Mol. Spectrosc., 127, 464 (1988). P. P. Cherrier, P. H. Beckwith, and J. Reid, J. Mol. Spectrosc., 121, 69 (1987). M. Tine, D. Kobor, I. Sakho, and L. H. Coudert, J. Mod. Phys., 3, 1945 (2012). M. J. Down, J. Tennyson, M. Hara, Y. Hatano, and K. Kobayashi, J. Mol. Spectrosc., 289, 35 (2013).

  20. First-principles calculations of mobility

    Science.gov (United States)

    Krishnaswamy, Karthik

    First-principles calculations can be a powerful predictive tool for studying, modeling and understanding the fundamental scattering mechanisms impacting carrier transport in materials. In the past, calculations have provided important qualitative insights, but numerical accuracy has been limited due to computational challenges. In this talk, we will discuss some of the challenges involved in calculating electron-phonon scattering and carrier mobility, and outline approaches to overcome them. Topics will include the limitations of models for electron-phonon interaction, the importance of grid sampling, and the use of Gaussian smearing to replace energy-conserving delta functions. Using prototypical examples of oxides that are of technological importance-SrTiO3, BaSnO3, Ga2O3, and WO3-we will demonstrate computational approaches to overcome these challenges and improve the accuracy. One approach that leads to a distinct improvement in the accuracy is the use of analytic functions for the band dispersion, which allows for an exact solution of the energy-conserving delta function. For select cases, we also discuss direct quantitative comparisons with experimental results. The computational approaches and methodologies discussed in the talk are general and applicable to other materials, and greatly improve the numerical accuracy of the calculated transport properties, such as carrier mobility, conductivity and Seebeck coefficient. This work was performed in collaboration with B. Himmetoglu, Y. Kang, W. Wang, A. Janotti and C. G. Van de Walle, and supported by the LEAST Center, the ONR EXEDE MURI, and NSF.

  1. Wannier-like functions and tight-binding parametrization for the manganese bands in CaMnO sub 3

    CERN Document Server

    Saha-Dasgupta, T

    2003-01-01

    We study the electronic band structure of CaMnO sub 3 , in order to understand the origin of the dispersion of the Mn(e sub g) bands, which is in contrast with the predicted dispersionless bands within the Anderson-Hasegawa double-exchange model with infinite Hund's-rule coupling. A downfolding technique within the newly developed muffin-tin orbital-based method is used to analyse the density-functional band structure obtained in the local spin density approximation. The finite Hund's coupling parameter in realistic situations allows the same-spin bands on the two manganese sublattices to mix producing a large dispersion. The calculated Wannier functions for the Mn(e sub g) bands also show large oxygen character at sites further away from nearest oxygen sites causing long-ranged Mn-Mn hopping processes.

  2. Intelligibility of bandpass speech: Effects of truncation or removal of transition bands

    Science.gov (United States)

    Warren, Richard M.; Bashford, James A.; Lenz, Peter W.

    2011-01-01

    An intelligibility of over 90% was reported for keywords in “everyday” 1/3-octave sentences centered on 1500 Hz and having steep transition band slopes of 100 dB/octave [Warren et al., Percept. Psychophys. 57, 175–182 (1995)]. A subsequent study by Warren and Bashford [J. Acoust. Soc. Am. 106, L47–L52 (1999)] found that it was not the 1/3-octave passband, but the transition bands that were chiefly responsible for this high intelligibility: When the passband and transition bands were segregated using filter slopes of 1000 dB/octave, the isolated passband had an intelligibility score of only 24%, while the pair of transition bands had a score of over 80%. In the present study, experiment 1 examined the distribution of information along the transition bands' slopes by truncation at graded downpoints: Truncation at downpoints of 40 dB or more produced no significant change in intelligibility. Experiment 2 closed the gap separating the transition bands so that their slopes intersected at 1500 Hz. This triangular band had a negligible passband (as defined conventionally by 3-dB downpoints) and an intelligibility score of 60%; truncation at downpoints of 50 dB or more produced no significant change in intelligibility. Experiment 3 determined the intelligibilities of rectangular bands (1000-dB/octave slopes) centered on 1500 Hz. Their bandwidths ranged from 3 to 12 semitones in 1-semitone steps, resulting in intelligibility scores increasing monotonically from 14% to 94%. Calculations based upon experiments 2 and 3 showed that the triangular band truncated at 30-dB downpoints had half the intelligibility of a rectangular band having the same frequency range. PMID:11008826

  3. Band structure and optical properties of diglycine nitrate crystal

    International Nuclear Information System (INIS)

    Andriyevsky, Bohdan; Ciepluch-Trojanek, Wioleta; Romanyuk, Mykola; Patryn, Aleksy; Jaskolski, Marcin

    2005-01-01

    Experimental and theoretical investigations of the electron energy characteristics and optical spectra for diglycine nitrate crystal (DGN) (NH 2 CH 2 COOH) 2 .HNO 3 , in the paraelectric phase (T=295K) are presented. Spectral dispersion of light reflection R(E) have been measured in the range of 3-22eV and the optical functions n(E) and k(E) have been calculated using Kramers-Kronig relations. First principal calculations of the electron energy characteristic and optical spectra of DGN crystal have been performed in the frame of density functional theory using CASTEP code (CAmbridge Serial Total Energy Package). Optical transitions forming the low-energy edge of fundamental absorption are associated with the nitrate groups NO 3 . Peculiarities of the band structure and DOS projected onto glycine and NO 3 groups confirm the molecular character of DGN crystal

  4. Calculation of the inventory

    International Nuclear Information System (INIS)

    Heilbron Filho, P.F.L.; Oliveira Brandao, R. de.

    1988-04-01

    The theory of Point Kernel applied to a source uniformelly distributed in a cylindrical geometry was utilized to estimated the Cs-137 content of each package of radioactive waste collected. The Taylor equation was employed to calculate the build-up factor and the Green function G was adjusted by means of a least square method. The theory also takes into account factors such as aditional shielding, heterogeneity and humidity of the medium as well as associated uncertanties of the parameters envolved. (author) [pt

  5. Calculations in furnace technology

    CERN Document Server

    Davies, Clive; Hopkins, DW; Owen, WS

    2013-01-01

    Calculations in Furnace Technology presents the theoretical and practical aspects of furnace technology. This book provides information pertinent to the development, application, and efficiency of furnace technology. Organized into eight chapters, this book begins with an overview of the exothermic reactions that occur when carbon, hydrogen, and sulfur are burned to release the energy available in the fuel. This text then evaluates the efficiencies to measure the quantity of fuel used, of flue gases leaving the plant, of air entering, and the heat lost to the surroundings. Other chapters consi

  6. Electronics Environmental Benefits Calculator

    Science.gov (United States)

    The Electronics Environmental Benefits Calculator (EEBC) was developed to assist organizations in estimating the environmental benefits of greening their purchase, use and disposal of electronics.The EEBC estimates the environmental and economic benefits of: Purchasing Electronic Product Environmental Assessment Tool (EPEAT)-registered products; Enabling power management features on computers and monitors above default percentages; Extending the life of equipment beyond baseline values; Reusing computers, monitors and cell phones; and Recycling computers, monitors, cell phones and loads of mixed electronic products.The EEBC may be downloaded as a Microsoft Excel spreadsheet.See https://www.federalelectronicschallenge.net/resources/bencalc.htm for more details.

  7. Deep penetration calculations

    International Nuclear Information System (INIS)

    Thompson, W.L.; Deutsch, O.L.; Booth, T.E.

    1980-04-01

    Several Monte Carlo techniques are compared in the transport of neutrons of different source energies through two different deep-penetration problems each with two parts. The first problem involves transmission through a 200-cm concrete slab. The second problem is a 90 0 bent pipe jacketed by concrete. In one case the pipe is void, and in the other it is filled with liquid sodium. Calculations are made with two different Los Alamos Monte Carlo codes: the continuous-energy code MCNP and the multigroup code MCMG

  8. Core Levels, Band Alignments, and Valence-Band States in CuSbS2 for Solar Cell Applications.

    Science.gov (United States)

    Whittles, Thomas J; Veal, Tim D; Savory, Christopher N; Welch, Adam W; de Souza Lucas, Francisco Willian; Gibbon, James T; Birkett, Max; Potter, Richard J; Scanlon, David O; Zakutayev, Andriy; Dhanak, Vinod R

    2017-12-06

    The earth-abundant material CuSbS 2 (CAS) has shown good optical properties as a photovoltaic solar absorber material, but has seen relatively poor solar cell performance. To investigate the reason for this anomaly, the core levels of the constituent elements, surface contaminants, ionization potential, and valence-band spectra are studied by X-ray photoemission spectroscopy. The ionization potential and electron affinity for this material (4.98 and 3.43 eV) are lower than those for other common absorbers, including CuIn x Ga (1-x) Se 2 (CIGS). Experimentally corroborated density functional theory (DFT) calculations show that the valence band maximum is raised by the lone pair electrons from the antimony cations contributing additional states when compared with indium or gallium cations in CIGS. The resulting conduction band misalignment with CdS is a reason for the poor performance of cells incorporating a CAS/CdS heterojunction, supporting the idea that using a cell design analogous to CIGS is unhelpful. These findings underline the critical importance of considering the electronic structure when selecting cell architectures that optimize open-circuit voltages and cell efficiencies.

  9. OECD Maximum Residue Limit Calculator

    Science.gov (United States)

    With the goal of harmonizing the calculation of maximum residue limits (MRLs) across the Organisation for Economic Cooperation and Development, the OECD has developed an MRL Calculator. View the calculator.

  10. Buoyant plume calculations

    International Nuclear Information System (INIS)

    Penner, J.E.; Haselman, L.C.; Edwards, L.L.

    1985-01-01

    Smoke from raging fires produced in the aftermath of a major nuclear exchange has been predicted to cause large decreases in surface temperatures. However, the extent of the decrease and even the sign of the temperature change, depend on how the smoke is distributed with altitude. We present a model capable of evaluating the initial distribution of lofted smoke above a massive fire. Calculations are shown for a two-dimensional slab version of the model and a full three-dimensional version. The model has been evaluated by simulating smoke heights for the Hamburg firestorm of 1943 and a smaller scale oil fire which occurred in Long Beach in 1958. Our plume heights for these fires are compared to those predicted by the classical Morton-Taylor-Turner theory for weakly buoyant plumes. We consider the effect of the added buoyancy caused by condensation of water-laden ground level air being carried to high altitude with the convection column as well as the effects of background wind on the calculated smoke plume heights for several fire intensities. We find that the rise height of the plume depends on the assumed background atmospheric conditions as well as the fire intensity. Little smoke is injected into the stratosphere unless the fire is unusually intense, or atmospheric conditions are more unstable than we have assumed. For intense fires significant amounts of water vapor are condensed raising the possibility of early scavenging of smoke particles by precipitation. 26 references, 11 figures

  11. Multilevel transport calculations

    International Nuclear Information System (INIS)

    Sanchez, R.; Mondot, J.

    1986-10-01

    A new model for multigroup transport calculations based on a group-dependent spatial representation has been developed. The multilevel method takes advantage of the orthogonality of the energy and space operators, inherent to the structure of the linear transport equation, to decompose the energy domain into subdomains or levels, i.e., fast, epithermal and thermal, where suitable spatial approximations are used. The aim of the method is to allow for the use of larger mesh spacings at high neutron energies and, therefore, to cut down the computational cost while preserving the overall accuracy. The method can be easily implemented in today's standard transport codes by introducing small modifications in the computation of the multigroup external source. The multilevel model is of special interest for the calculation of media containing high thermal absorbers. A variant of this method, based on a nested, multilevel approximation, has been implemented in the APOLLO-II assembly transport code. Comparisons between the multilevel model and the usual multigroup approximation have been made for a PWR poisoned cell and for a thermal neutron barrier used to feed a molten FBR fuel sample. The results show that significant savings in computational times are obtained with the multilevel approximation. 10 refs

  12. Buoyant plume calculations

    Energy Technology Data Exchange (ETDEWEB)

    Penner, J.E.; Haselman, L.C.; Edwards, L.L.

    1985-01-01

    Smoke from raging fires produced in the aftermath of a major nuclear exchange has been predicted to cause large decreases in surface temperatures. However, the extent of the decrease and even the sign of the temperature change, depend on how the smoke is distributed with altitude. We present a model capable of evaluating the initial distribution of lofted smoke above a massive fire. Calculations are shown for a two-dimensional slab version of the model and a full three-dimensional version. The model has been evaluated by simulating smoke heights for the Hamburg firestorm of 1943 and a smaller scale oil fire which occurred in Long Beach in 1958. Our plume heights for these fires are compared to those predicted by the classical Morton-Taylor-Turner theory for weakly buoyant plumes. We consider the effect of the added buoyancy caused by condensation of water-laden ground level air being carried to high altitude with the convection column as well as the effects of background wind on the calculated smoke plume heights for several fire intensities. We find that the rise height of the plume depends on the assumed background atmospheric conditions as well as the fire intensity. Little smoke is injected into the stratosphere unless the fire is unusually intense, or atmospheric conditions are more unstable than we have assumed. For intense fires significant amounts of water vapor are condensed raising the possibility of early scavenging of smoke particles by precipitation. 26 references, 11 figures.

  13. [Research on the emission spectrum of NO molecule's γ-band system by corona discharge].

    Science.gov (United States)

    Zhai, Xiao-dong; Ding, Yan-jun; Peng, Zhi-min; Luo, Rui

    2012-05-01

    The optical emission spectrum of the gamma-band system of NO molecule, A2 sigma+ --> X2 pi(r), has been analyzed and calculated based on the energy structure of NO molecule' doublet states. By employing the theory of diatomic molecular Spectra, some key parameters of equations for the radiative transition intensity were evaluated theoretically, including the potentials of the doublet states of NO molecule's upper and lower energy levels, the electronic transition moments calculated by using r-centroid approximation method, and the Einstein coefficient of different vibrational and rotational levels. The simulated spectrum of the gamma-band system was calculated as a function of different vibrational and rotational temperature. Compared to the theoretical spectroscopy, the measured results were achieved from corona discharge experiments of NO and N2. The vibrational and rotational temperatures were determined approximately by fitting the measured spectral intensities with the calculated ones.

  14. Classification of intelligence quotient via brainwave sub-band power ratio features and artificial neural network.

    Science.gov (United States)

    Jahidin, A H; Megat Ali, M S A; Taib, M N; Tahir, N Md; Yassin, I M; Lias, S

    2014-04-01

    This paper elaborates on the novel intelligence assessment method using the brainwave sub-band power ratio features. The study focuses only on the left hemisphere brainwave in its relaxed state. Distinct intelligence quotient groups have been established earlier from the score of the Raven Progressive Matrices. Sub-band power ratios are calculated from energy spectral density of theta, alpha and beta frequency bands. Synthetic data have been generated to increase dataset from 50 to 120. The features are used as input to the artificial neural network. Subsequently, the brain behaviour model has been developed using an artificial neural network that is trained with optimized learning rate, momentum constant and hidden nodes. Findings indicate that the distinct intelligence quotient groups can be classified from the brainwave sub-band power ratios with 100% training and 88.89% testing accuracies. Copyright © 2014 Elsevier Ireland Ltd. All rights reserved.

  15. Band Jahn-Teller structural phase transition in Y2In

    Science.gov (United States)

    Svanidze, E.; Georgen, C.; Hallas, A. M.; Huang, Q.; Santiago, J. M.; Lynn, J. W.; Morosan, E.

    2018-02-01

    The number of paramagnetic materials that undergo a structural phase transition is rather small, which can perhaps explain the limited understanding of the band Jahn-Teller mechanism responsible for this effect. Here we present a structural phase transition observed in paramagnetic Y2In at temperature T0=250 ±5 K. Below T0, the high-temperature hexagonal P 63/m m c phase transforms into the low-temperature orthorhombic P n m a phase. This transition is accompanied by an unambiguous thermal hysteresis of about 10 K, observed in both magnetic susceptibility M /H (T ) and resistivity ρ (T ) , indicating a first-order transition. Band structure calculations suggest a band Jahn-Teller mechanism, during which the degeneracy of electron bands close to the Fermi energy is broken. We establish that this structural phase transition does not have a magnetic component; however, the possibility of a charge density wave formation has not been eliminated.

  16. Determination of band alignment in the single-layer MoS2/WSe2 heterojunction

    KAUST Repository

    Chiu, Ming-Hui

    2015-07-16

    The emergence of two-dimensional electronic materials has stimulated proposals of novel electronic and photonic devices based on the heterostructures of transition metal dichalcogenides. Here we report the determination of band offsets in the heterostructures of transition metal dichalcogenides by using microbeam X-ray photoelectron spectroscopy and scanning tunnelling microscopy/spectroscopy. We determine a type-II alignment between MoS2 and WSe2 with a valence band offset value of 0.83 eV and a conduction band offset of 0.76 eV. First-principles calculations show that in this heterostructure with dissimilar chalcogen atoms, the electronic structures of WSe2 and MoS2 are well retained in their respective layers due to a weak interlayer coupling. Moreover, a valence band offset of 0.94 eV is obtained from density functional theory, consistent with the experimental determination.

  17. Triple photonic band-gap structure dynamically induced in the presence of spontaneously generated coherence

    International Nuclear Information System (INIS)

    Gao Jinwei; Bao Qianqian; Wan Rengang; Cui Cuili; Wu Jinhui

    2011-01-01

    We study a cold atomic sample coherently driven into the five-level triple-Λ configuration for attaining a dynamically controlled triple photonic band-gap structure. Our numerical calculations show that three photonic band gaps with homogeneous reflectivities up to 92% can be induced on demand around the probe resonance by a standing-wave driving field in the presence of spontaneously generated coherence. All these photonic band gaps are severely malformed with probe reflectivities declining rapidly to very low values when spontaneously generated coherence is gradually weakened. The triple photonic band-gap structure can also be attained in a five-level chain-Λ system of cold atoms in the absence of spontaneously generated coherence, which however requires two additional traveling-wave fields to couple relevant levels.

  18. Conduction band edge effective mass of La-doped BaSnO3

    Science.gov (United States)

    James Allen, S.; Raghavan, Santosh; Schumann, Timo; Law, Ka-Ming; Stemmer, Susanne

    2016-06-01

    BaSnO3 has attracted attention as a promising material for applications requiring wide band gap, high electron mobility semiconductors, and moreover possesses the same perovskite crystal structure as many functional oxides. A key parameter for these applications and for the interpretation of its properties is the conduction band effective mass. We measure the plasma frequency of La-doped BaSnO3 thin films by glancing incidence, parallel-polarized resonant reflectivity. Using the known optical dielectric constant and measured electron density, the resonant frequency determines the band edge electron mass to be 0.19 ± 0.01. The results allow for testing band structure calculations and transport models.

  19. Layer-dependent band alignment and work function of few-layer phosphorene.

    Science.gov (United States)

    Cai, Yongqing; Zhang, Gang; Zhang, Yong-Wei

    2014-10-20

    Using first-principles calculations, we study the electronic properties of few-layer phosphorene focusing on layer-dependent behavior of band gap, work function band alignment and carrier effective mass. It is found that few-layer phosphorene shows a robust direct band gap character, and its band gap decreases with the number of layers following a power law. The work function decreases rapidly from monolayer (5.16 eV) to trilayer (4.56 eV), and then slowly upon further increasing the layer number. Compared to monolayer phosphorene, there is a drastic decrease of hole effective mass along the ridge (zigzag) direction for bilayer phosphorene, indicating a strong interlayer coupling and screening effect. Our study suggests that 1). Few-layer phosphorene with a layer-dependent band gap and a robust direct band gap character is promising for efficient solar energy harvest. 2). Few-layer phosphorene outperforms monolayer counterpart in terms of a lighter carrier effective mass, a higher carrier density and a weaker scattering due to enhanced screening. 3). The layer-dependent band edges and work functions of few-layer phosphorene allow for modification of Schottky barrier with enhanced carrier injection efficiency. It is expected that few-layer phosphorene will present abundant opportunities for a plethora of new electronic applications.

  20. C-H Hot Bands in the Near-IR Emission Spectra of Leonids

    Science.gov (United States)

    Freund, F. T.; Scoville, J.; Holm, R.; Seelemann, R.; Freund, M. M.

    2002-01-01

    The reported infrared (IR) emission spectra from 1999 Leonid fireballs show a 3.4 micron C-H emission band and unidentified bands at longer wavelengths. Upon atmospheric entry, the Leonid meteorites were flash-heated to temperatures around 2400K, which would destroy any organics on the surface of the meteorite grains. We propose that the nu(sub )CH emission band in the Leonid emission spectra arises from matrix-embedded C(sub n)-H-O entities that are protected from instant pyrolysis. Our model is based on IR absorption nu(sub )CH bands, which we observed in laboratory-grown MgO and natural olivine single crystals, where they arise from C(sub n)-H-O units imbedded in the mineral matrix, indicative of aliphatic -CH2- and -CH3 organics. Instead of being pyrolyzed, the C(sub n)-H-O entities in the Leonid trails become vibrationally excited to higher levels n = 1, 2, 3 etc. During de-excitation they emit at 3.4 microns, due to the (0 => 1) transition, and at longer wavelengths, due to hot bands. As a first step toward verifying this hypothesis we measured the C-H vibrational manifold of hexane (C6H14). The calculated positions of the (2 => l ) , (3 => 2), and possibly (4 => 3) hot bands agree with the Leonid emission bands at 3.5, 3.8 and 4.l microns.

  1. Fluctuations in a superconducting quantum critical point of multi-band metals

    Energy Technology Data Exchange (ETDEWEB)

    Ramires, A [Instituto de Fisica, Universidade Federal Fluminense, Campus da Praia Vermelha, Niteroi, RJ, 24.210-340 (Brazil); Continentino, M A, E-mail: mucio@cbpf.br [Centro Brasileiro de Pesquisas Fisicas, Rua Dr Xavier Sigaud 150, 22290-180, Rio de Janeiro, RJ (Brazil)

    2011-03-30

    In multi-band metals quasi-particles arising from different atomic orbitals coexist at a common Fermi surface. Superconductivity in these materials may appear due to interactions within a band (intra-band) or among the distinct metallic bands (inter-band). Here we consider the suppression of superconductivity in the intra-band case due to hybridization. The fluctuations at the superconducting quantum critical point (SQCP) are obtained by calculating the response of the system to a fictitious space- and time-dependent field, which couples to the superconducting order parameter. The appearance of superconductivity is related to the divergence of a generalized susceptibility. For a single-band superconductor this coincides with the Thouless criterion. For fixed chemical potential and large hybridization, the superconducting state has many features in common with breached pair superconductivity with unpaired electrons at the Fermi surface. The T = 0 phase transition from the superconductor to the normal state is in the universality class of the density-driven Bose-Einstein condensation. For a fixed number of particles and in the strong coupling limit, the system still has an instability to the normal state with increasing hybridization.

  2. NLTE ANALYSIS OF HIGH-RESOLUTION H -BAND SPECTRA. I. NEUTRAL SILICON

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Junbo; Shi, Jianrong; Liu, Chao [Key Laboratory of Optical Astronomy, National Astronomical Observatories, Chinese Academy of Sciences, A20 Datun Road, Chaoyang District, Beijing 100012 (China); Pan, Kaike [Apache Point Observatory and New Mexico State University, P.O. Box 59, Sunspot, NM, 88349-0059 (United States); Prieto, Carlos Allende, E-mail: sjr@bao.ac.cn [Instituto de Astrofísica de Canarias, E-38205 La Laguna, Tenerife (Spain)

    2016-12-20

    We investigated the reliability of our silicon atomic model and the influence of non-local thermodynamical equilibrium (NLTE) on the formation of neutral silicon (Si i) lines in the near-infrared (near-IR) H -band. We derived the differential Si abundances for 13 sample stars with high-resolution H -band spectra from the Apache Point Observatory Galactic Evolution Experiment (APOGEE), as well as from optical spectra, both under local thermodynamical equilibrium (LTE) and NLTE conditions. We found that the differences between the Si abundances derived from the H -band and from optical lines for the same stars are less than 0.1 dex when the NLTE effects are included, and that NLTE reduces the line-to-line scatter in the H -band spectra for most sample stars. These results suggest that our Si atomic model is appropriate for studying the formation of H -band Si lines. Our calculations show that the NLTE corrections of the Si i H -band lines are negative, i.e., the final Si abundances will be overestimated in LTE. The corrections for strong lines depend on surface gravity, and tend to be larger for giants, reaching ∼−0.2 dex in our sample, and up to ∼−0.4 dex in extreme cases of APOGEE targets. Thus, the NLTE effects should be included in deriving silicon abundances from H -band Si i lines, especially for the cases where only strong lines are available.

  3. A novel theoretical model for the temperature dependence of band gap energy in semiconductors

    Science.gov (United States)

    Geng, Peiji; Li, Weiguo; Zhang, Xianhe; Zhang, Xuyao; Deng, Yong; Kou, Haibo

    2017-10-01

    We report a novel theoretical model without any fitting parameters for the temperature dependence of band gap energy in semiconductors. This model relates the band gap energy at the elevated temperature to that at the arbitrary reference temperature. As examples, the band gap energies of Si, Ge, AlN, GaN, InP, InAs, ZnO, ZnS, ZnSe and GaAs at temperatures below 400 K are calculated and are in good agreement with the experimental results. Meanwhile, the band gap energies at high temperatures (T  >  400 K) are predicted, which are greater than the experimental results, and the reasonable analysis is carried out as well. Under low temperatures, the effect of lattice expansion on the band gap energy is very small, but it has much influence on the band gap energy at high temperatures. Therefore, it is necessary to consider the effect of lattice expansion at high temperatures, and the method considering the effect of lattice expansion has also been given. The model has distinct advantages compared with the widely quoted Varshni’s semi-empirical equation from the aspect of modeling, physical meaning and application. The study provides a convenient method to determine the band gap energy under different temperatures.

  4. Compact Bioimplantable MICS and ISM Band Antenna Design for Wireless Biotelemetry Applications

    Directory of Open Access Journals (Sweden)

    M. Palandoken

    2017-12-01

    Full Text Available A compact dual-band bioimplantable antenna with novel resonator geometry is designed for dual-band wireless biotelemetry applications in MICS and ISM bands. The radiating element geometry is based on an L-shaped transmission line fed anti-spiral resonator structure, which is loaded with the spiral resonator at the end to increase the effective electrical length. The effect of resonator geometric parameters on the return loss is discussed with the inclusion of three layered lossy human model in the numerical calculations. The footprint size of the optimized bioimplantable antenna is 15 x 15 x 1.92 mm^3, having the total surface area of λ0/20 x λ0/20, where λ0 is the free space wavelength at 403 MHz in MICS band. The compact dual-band antenna has the impedance bandwidth of 24.81% at 403 MHz and 14.7% at 2.45 GHz with the gain values -12.25dBi and -12.4 dBi in MICS and ISM bands, respectively. The average SAR values at the resonance frequencies are numerically computed to find out the input power delivered to the antenna for the reliable operation. The radiation parameters and 3D radiation patterns indicate the potential use of the proposed implantable antenna with the permissible gain in dual-band wireless biotelemetry applications.

  5. Laparoscopic Adjustable Gastric Banding: Predictive Factors for Weight Loss and Band Removal After More than 10 Years' Follow-Up in a Single University Unit.

    Science.gov (United States)

    Tammaro, Pasquale; Hansel, Boris; Police, Andrea; Kousouri, Marina; Magnan, Christophe; Marmuse, Jean Pierre; Arapis, Konstantinos

    2017-08-01

    Weight loss and overall outcomes following laparoscopic adjustable gastric banding (LAGB) are more variable than with other bariatric procedures. Our aim was to investigate the predictive value of certain parameters in a cohort of 794 patients with 10 years' minimum follow-up after LAGB. We retrospectively reviewed the records of 794 patients undergoing LAGB performed by the authors between April 1996 and December 2004. We collected patients' data on weight loss and band-related complications and performed logistic regression modelling and calculated Kaplan-Meier curves for band preservation. The follow-up rate at 10 years was 90.4%. The mean follow-up duration was 15.1 years (range, 120-228 months). Overall band removal with or without conversion or replacement was required in 304 (38.2%) patients. The mean survival time of the band was 148.4 months (95% confidence interval: 138.3-167.4), and there was no difference in the rate of removal by operative technique (p = 0.7). The highest rate of band removal occurred in female patients (p = 0.05), those with BMI > 50 kg/m 2 (p = 0.005) and in those success rate was significantly lower in patients with initial BMI > 50 kg/m 2 . Conversely, differences in success rate were not statistically significant for age (using 50 years as the cut-off), technique or sex. Higher rates of removal occurred in women, younger patients and those with BMI > 50 kg/m 2 . Regardless of these criteria, the rate of band removal for complications rose over time. Patients should be informed of the high risk of the need for band removal long-term.

  6. Simulating Precambrian banded iron formation diagenesis

    DEFF Research Database (Denmark)

    Posth, Nicole R.; K??hler, Inga; D. Swanner, Elizabeth

    2013-01-01

    Post-depositional diagenetic alteration makes the accurate interpretation of key precipitation processes in ancient sediments, such as Precambrian banded iron formations (BIFs), difficult. While microorganisms are proposed as key contributors to BIF deposition, the diagenetic transformation...

  7. The Novel Microwave Stop-Band Filter

    Directory of Open Access Journals (Sweden)

    R. E. Chernobrovkin

    2008-01-01

    Full Text Available The stop-band filter with the new band-rejection element is proposed. The element is a coaxial waveguide with the slot in the centre conductor. In the frame of this research, the numerical and experimental investigations of the amplitude-frequency characteristics of the filter are carried out. It is noted that according to the slot parameters the two typical resonances (half-wave and quarter-wave can be excited. The rejection band of the single element is defined by the width, depth, and dielectric filling of the slot. Fifth-order Chebyshev filter utilizing the aforementioned element is also synthesized, manufactured, and tested. The measured and simulated results are in good agreement. The experimental filter prototype exhibits the rejection band 0.86 GHz at the level −40 dB.

  8. Experimental study on the adiabatic shear bands

    International Nuclear Information System (INIS)

    Affouard, J.

    1984-07-01

    Four martensitic steels (Z50CDV5 steel, 28CND8 steel, 35NCDV16 steel and 4340 steel) with different hardness between 190 and 600 Hsub(B) (Brinell hardness), have been studied by means of dynamic compressive tests on split Hopkinson pressure bar. Microscopic observations show that the fracture are associated to the development of adiabatic shear bands (except 4340 steel with 190 Hsub(B) hardness). By means of tests for which the deformation is stopped at predetermined levels, the measurement of shear and hardness inside the band and the matrix indicates the chronology of this phenomenon: first the localization of shear, followed by the formation of adiabatic shear band and ultimatly crack initiation and propagation. These results correlated with few simulations by finite elements have permitted to suggest two mecanisms of deformation leading to the formation of adiabatic shear bands in this specific test [fr

  9. Microbiological processes in banded iron formation deposition

    DEFF Research Database (Denmark)

    Posth, Nicole R.; Konhauser, Kurt O.; Kappler, Andreas

    2013-01-01

    Banded iron formations have been studied for decades, particularly regarding their potential as archives of the Precambrian environment. In spite of this effort, the mechanism of their deposition and, specifically, the role that microbes played in the precipitation of banded iron formation minerals......, remains unresolved. Evidence of an anoxic Earth with only localized oxic areas until the Great Oxidation Event ca 2·45 to 2·32 Ga makes the investigation of O2-independent mechanisms for banded iron formation deposition relevant. Recent studies have explored the long-standing proposition that Archean...... banded iron formations may have been formed, and diagenetically modified, by anaerobic microbial metabolisms. These efforts encompass a wide array of approaches including isotope, ecophysiological and phylogeny studies, molecular and mineral marker analysis, and sedimentological reconstructions. Herein...

  10. Deployable Ka-Band Reflectarray, Phase I

    Data.gov (United States)

    National Aeronautics and Space Administration — Tyvak, in collaboration with UCLA, proposes a novel approach to the challenge of creating a large reflector for Ka-band high data rate links. We propose to attach...

  11. Full L-S Band Telemetry System

    National Research Council Canada - National Science Library

    Jensen, Michael

    2001-01-01

    Recent changes in spectrum availability as well as higher demands for spectrum have motivated the development of telemetry transmit systems capable of fully operating over both L and S telemetry bands...

  12. Full L-S Band Telemetry System

    National Research Council Canada - National Science Library

    Jensen, Michael

    2003-01-01

    Recent changes in spectrum availability as well as higher demands for spectrum have motivated the development of telemetry transmit systems capable of fully operating over both L and S telemetry bands...

  13. Full L-S Band Telemetry System

    National Research Council Canada - National Science Library

    Jensen, Michael

    2002-01-01

    Recent changes in spectrum availability as well as higher demands for spectrum have motivated the development of telemetry transmit systems capable of fully operating over both L and S telemetry bands...

  14. Confidence bands for inverse regression models

    International Nuclear Information System (INIS)

    Birke, Melanie; Bissantz, Nicolai; Holzmann, Hajo

    2010-01-01

    We construct uniform confidence bands for the regression function in inverse, homoscedastic regression models with convolution-type operators. Here, the convolution is between two non-periodic functions on the whole real line rather than between two periodic functions on a compact interval, since the former situation arguably arises more often in applications. First, following Bickel and Rosenblatt (1973 Ann. Stat. 1 1071–95) we construct asymptotic confidence bands which are based on strong approximations and on a limit theorem for the supremum of a stationary Gaussian process. Further, we propose bootstrap confidence bands based on the residual bootstrap and prove consistency of the bootstrap procedure. A simulation study shows that the bootstrap confidence bands perform reasonably well for moderate sample sizes. Finally, we apply our method to data from a gel electrophoresis experiment with genetically engineered neuronal receptor subunits incubated with rat brain extract

  15. Intraluminal penetration of the band in patients with adjustable silicone gastric banding: radiological findings

    Energy Technology Data Exchange (ETDEWEB)

    Pretolesi, F.; Derchi, L.E. [Cattedra di Radiologia R, Univ. di Genova (Italy); Camerini, G.; Gianetta, E.; Marinari, G.M.; Scopinaro, N. [Semeiotica Chirurgica R, Univ. di Genova (Italy)

    2001-03-01

    The aim of this study was to analyse radiological findings in patients surgically treated for adjustable silicone gastric banding (ASGB) for morbid obesity complicated by band penetration into the gastric lumen. We reviewed the records of four patients with surgically confirmed penetration of gastric band into the gastric lumen; three had preoperative opaque meal, one only a plain abdominal film. Vomiting was the presenting symptom in two cases, whereas others had new weight gain and loss of early satiety. Two patients had normally closed bands: radiography showed that their position had changed from previous controls and the barium meal had passed out of their lumen. Two patients had an open band. One patient had the band at the duodeno-jejunal junction, and the tube connecting the band to the subcutaneous port presented a winding course suggesting the duodenum. In the other case, both plain film and barium studies failed to demonstrate with certainty the intragastric position of the band. As ASGB is becoming widely used, radiologists need to be familiar with its appearances and its complications. Band penetration into the stomach is a serious complication which needs band removal. Patients with this problem, often with non-specific symptoms and even those who are asymptomatic, are encountered during radiographic examinations requested either for gastric problems or follow-up purposes, and have to be properly diagnosed. (orig.)

  16. C-band Scatterometers and Their Applications

    OpenAIRE

    Naeimi, Vahid; Wagner, Wolfgang

    2010-01-01

    C-band scatterometers have demonstrated to be valuable sensors for large-scale observation of the Earth's surface in a variety of disciplines. High temporal sampling in all weather conditions, multi-viewing capability and availability of long-term measurements make the European C-band scatterometers excellent Earth observation tools. Scatterometer data are used to extract geophysical parameters such as wind speed and direction, surface soil moisture, seasonal dynamics of vegetation, spatial a...

  17. Pressure variation of the valence band width in Ge: A self-consistent GW study

    DEFF Research Database (Denmark)

    Modak, Paritosh; Svane, Axel; Christensen, Niels Egede

    2009-01-01

    Analyzing x-ray emission spectra XES of germanium under pressure Struzhkin et al. [Phys. Rev. Lett. 96, 137402 (2006)] found that the valence band width of diamond Ge does not vary with pressure. This contradicts the usual experience and also what is predicted by density-functional calculations...... neither the local density approximation nor the QSGW calculations agree with the conclusions drawn from the XES data....

  18. Determination of optical band gap of powder-form nanomaterials with improved accuracy

    Science.gov (United States)

    Ahsan, Ragib; Khan, Md. Ziaur Rahman; Basith, Mohammed Abdul

    2017-10-01

    Accurate determination of a material's optical band gap lies in the precise measurement of its absorption coefficients, either from its absorbance via the Beer-Lambert law or diffuse reflectance spectrum via the Kubelka-Munk function. Absorption coefficients of powder-form nanomaterials calculated from absorbance spectrum do not match those calculated from diffuse reflectance spectrum, implying the inaccuracy of the traditional optical band gap measurement method for such samples. We have modified the Beer-Lambert law and the Kubelka-Munk function with proper approximations for powder-form nanomaterials. Applying the modified method for powder-form nanomaterial samples, both absorbance and diffuse reflectance spectra yield exactly the same absorption coefficients and therefore accurately determine the optical band gap.

  19. Low quasiparticle coherence temperature in the one-band Hubbard model: A slave-boson approach

    Science.gov (United States)

    Mezio, Alejandro; McKenzie, Ross H.

    2017-07-01

    We use the Kotliar-Ruckenstein slave-boson formalism to study the temperature dependence of paramagnetic phases of the one-band Hubbard model for a variety of band structures. We calculate the Fermi liquid quasiparticle spectral weight Z and identify the temperature at which it decreases significantly to a crossover to a bad metal region. Near the Mott metal-insulator transition, this coherence temperature Tcoh is much lower than the Fermi temperature of the uncorrelated Fermi gas, as is observed in a broad range of strongly correlated electron materials. After a proper rescaling of temperature and interaction, we find a universal behavior that is independent of the band structure of the system. We obtain the temperature-interaction phase diagram as function of doping, and we compare the temperature dependence of the double occupancy, entropy, and charge compressibility with previous results obtained with dynamical mean-field theory. We analyze the stability of the method by calculating the charge compressibility.

  20. Microwave emulations and tight-binding calculations of transport in polyacetylene

    Energy Technology Data Exchange (ETDEWEB)

    Stegmann, Thomas, E-mail: stegmann@icf.unam.mx [Instituto de Ciencias Físicas, Universidad Nacional Autónoma de México, Avenida Universidad s/n, 62210 Cuernavaca (Mexico); Franco-Villafañe, John A., E-mail: jofravil@fis.unam.mx [Instituto de Física, Benemérita Universidad Autónoma de Puebla, Apartado Postal J-48, 72570 Puebla (Mexico); Instituto de Ciencias Físicas, Universidad Nacional Autónoma de México, Avenida Universidad s/n, 62210 Cuernavaca (Mexico); Ortiz, Yenni P. [Instituto de Ciencias Físicas, Universidad Nacional Autónoma de México, Avenida Universidad s/n, 62210 Cuernavaca (Mexico); Kuhl, Ulrich [Université de Nice – Sophia Antipolis, Laboratoire de la Physique de la Matière Condensée, CNRS, Parc Valrose, 06108 Nice (France); Mortessagne, Fabrice, E-mail: fabrice.mortessagne@unice.fr [Université de Nice – Sophia Antipolis, Laboratoire de la Physique de la Matière Condensée, CNRS, Parc Valrose, 06108 Nice (France); Seligman, Thomas H. [Instituto de Ciencias Físicas, Universidad Nacional Autónoma de México, Avenida Universidad s/n, 62210 Cuernavaca (Mexico); Centro Internacional de Ciencias, 62210 Cuernavaca (Mexico)

    2017-01-05

    A novel approach to investigate the electron transport of cis- and trans-polyacetylene chains in the single-electron approximation is presented by using microwave emulation measurements and tight-binding calculations. In the emulation we take into account the different electronic couplings due to the double bonds leading to coupled dimer chains. The relative coupling constants are adjusted by DFT calculations. For sufficiently long chains a transport band gap is observed if the double bonds are present, whereas for identical couplings no band gap opens. The band gap can be observed also in relatively short chains, if additional edge atoms are absent, which cause strong resonance peaks within the band gap. The experimental results are in agreement with our tight-binding calculations using the nonequilibrium Green's function method. The tight-binding calculations show that it is crucial to include third nearest neighbor couplings to obtain the gap in the cis-polyacetylene. - Highlights: • Electronic transport in individual polyacetylene chains is studied. • Microwave emulation experiments and tight-binding calculations agree well. • In long chains a band-gap opens due the dimerization of the chain. • In short chains edge atoms cause strong resonance peaks in the center of the band-gap.

  1. Electron correlations in narrow band systems

    International Nuclear Information System (INIS)

    Kishore, R.

    1983-01-01

    The effect of the electron correlations in narrow bands, such as d(f) bands in the transition (rare earth) metals and their compounds and the impurity bands in doped semiconductors is studied. The narrow band systems is described, by the Hubbard Hamiltonian. By proposing a local self-energy for the interacting electron, it is found that the results are exact in both atomic and band limits and reduce to the Hartree Fock results for U/Δ → 0, where U is the intra-atomic Coulomb interaction and Δ is the bandwidth of the noninteracting electrons. For the Lorentzian form of the density of states of the noninteracting electrons, this approximation turns out to be equivalent to the third Hubbard approximation. A simple argument, based on the mean free path obtained from the imaginary part of the self energy, shows how the electron correlations can give rise to a discontinous metal-nonmetal transition as proposed by Mott. The band narrowing and the existence of the satellite below the Fermi energy in Ni, found in photoemission experiments, can also be understood. (Author) [pt

  2. Smile esthetics: calculated beauty?

    Science.gov (United States)

    Lecocq, Guillaume; Truong Tan Trung, Lisa

    2014-06-01

    Esthetic demand from patients continues to increase. Consequently, the treatments we offer are moving towards more discreet or invisible techniques using lingual brackets in order to achieve harmonious, balanced results in line with our treatment goals. As orthodontists, we act upon relationships between teeth and bone. And the equilibrium they create impacts the entire face via the smile. A balanced smile is essential to an esthetic outcome and is governed by rules, which guide both the practitioner and patient. A smile can be described in terms of mathematical ratios and proportions but beauty cannot be calculated. For the smile to sit harmoniously within the face, we need to take into account facial proportions and the possibility of their being modified by our orthopedic appliances or by surgery. Copyright © 2014 CEO. Published by Elsevier Masson SAS. All rights reserved.

  3. Direct band gap measurement of Cu(In,Ga)(Se,S){sub 2} thin films using high-resolution reflection electron energy loss spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Heo, Sung [Analytical Engineering Group, Samsung Advanced Institute of Technology, 130 Samsung-ro, Yeongtong-gu, Suwon-si, Gyeonggi-do 443-803 (Korea, Republic of); College of Information and Communication Engineering, Sungkyunkwan University, Cheoncheon-dong 300, Jangan-gu, Suwon 440-746 (Korea, Republic of); Lee, Hyung-Ik; Park, Jong-Bong; Ko, Dong-Su; Chung, JaeGwan; Kim, KiHong; Kim, Seong Heon; Yun, Dong-Jin; Ham, YongNam; Park, Gyeong Su [Analytical Engineering Group, Samsung Advanced Institute of Technology, 130 Samsung-ro, Yeongtong-gu, Suwon-si, Gyeonggi-do 443-803 (Korea, Republic of); Song, Taewon [Energy lab, Samsung Advanced Institute of Technology, 130 Samsung-ro, Yeongtong-gu, Suwon-si, Gyeonggi-do 443-803 (Korea, Republic of); Lee, Dongho, E-mail: dhlee0333@gmail.com; Nam, Junggyu [PV Development Team, Energy Solution Business Division, Samsung SDI, 467 Beonyeong-ro, Cheonan-si, Chungcheongnam-do 331-330 (Korea, Republic of); Kang, Hee Jae [Department of Physics, Chungbuk National University, Gaesin-dong, Heungdeok-gu, Cheongju, 361-763 (Korea, Republic of); Choi, Pyung-Ho; Choi, Byoung-Deog, E-mail: bdchoi@skku.edu [College of Information and Communication Engineering, Sungkyunkwan University, Cheoncheon-dong 300, Jangan-gu, Suwon 440-746 (Korea, Republic of)

    2015-06-29

    To investigate the band gap profile of Cu(In{sub 1−x},Ga{sub x})(Se{sub 1−y}S{sub y}){sub 2} of various compositions, we measured the band gap profile directly as a function of in-depth using high-resolution reflection energy loss spectroscopy (HR-REELS), which was compared with the band gap profile calculated based on the auger depth profile. The band gap profile is a double-graded band gap as a function of in-depth. The calculated band gap obtained from the auger depth profile seems to be larger than that by HR-REELS. Calculated band gaps are to measure the average band gap of the spatially different varying compositions with respect to considering its void fraction. But, the results obtained using HR-REELS are to be affected by the low band gap (i.e., out of void) rather than large one (i.e., near void). Our findings suggest an analytical method to directly determine the band gap profile as function of in-depth.

  4. Direct band gap measurement of Cu(In,Ga)(Se,S)2 thin films using high-resolution reflection electron energy loss spectroscopy

    International Nuclear Information System (INIS)

    Heo, Sung; Lee, Hyung-Ik; Park, Jong-Bong; Ko, Dong-Su; Chung, JaeGwan; Kim, KiHong; Kim, Seong Heon; Yun, Dong-Jin; Ham, YongNam; Park, Gyeong Su; Song, Taewon; Lee, Dongho; Nam, Junggyu; Kang, Hee Jae; Choi, Pyung-Ho; Choi, Byoung-Deog

    2015-01-01

    To investigate the band gap profile of Cu(In 1−x ,Ga x )(Se 1−y S y ) 2 of various compositions, we measured the band gap profile directly as a function of in-depth using high-resolution reflection energy loss spectroscopy (HR-REELS), which was compared with the band gap profile calculated based on the auger depth profile. The band gap profile is a double-graded band gap as a function of in-depth. The calculated band gap obtained from the auger depth profile seems to be larger than that by HR-REELS. Calculated band gaps are to measure the average band gap of the spatially different varying compositions with respect to considering its void fraction. But, the results obtained using HR-REELS are to be affected by the low band gap (i.e., out of void) rather than large one (i.e., near void). Our findings suggest an analytical method to directly determine the band gap profile as function of in-depth

  5. Electronic structure of crystalline uranium nitride: LCAO DFT calculations

    International Nuclear Information System (INIS)

    Evarestov, R.A.; Losev, M.V.; Panin, A.I.; Mosyagin, N.S.; Titov, A.V.

    2008-01-01

    The results of the first LCAO DFT calculations of cohesive energy, band structure and charge distribution in uranium nitride (UN) crystal are presented and discussed. The calculations are made with the uranium atom relativistic effective core potentials, including 60, 78 and 81 electrons in the core. It is demonstrated that the chemical bonding in UN crystal has a metallic-covalent nature. Three 5f-electrons are localized on the U atom and occupy the states near the Fermi level. The metallic nature of the crystal is due to the f-character of both the valence-band top and the conduction-band bottom. The covalent bonds are formed by the interaction of 7s- and 6d-states of the uranium atom with the 2p-states of the nitrogen atom. It is shown that the inclusion of 5f-electrons in the atomic core introduces small changes in the calculated cohesive energy of UN crystal and electron charge distribution. However, the inclusion of 5s-, 5p-, 5d-electrons in the valence shell allows the better agreement with the calculated and experimental cohesive-energy value. (copyright 2008 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  6. Conduction mechanism in Polyaniline-flyash composite material for shielding against electromagnetic radiation in X-band & Ku band

    Directory of Open Access Journals (Sweden)

    Avanish Pratap Singh

    2011-06-01

    Full Text Available β–Naphthalene sulphonic acid (β–NSA doped polyaniline (PANI–flyash (FA composites have been prepared by chemical oxidative polymerization route whose conductivity lies in the range 2.37–21.49 S/cm. The temperature dependence of electrical conductivity has also been recorded which shows that composites follow Mott's 3D–VRH model. SEM images demonstrate that β–NSA leads to the formation of the tubular structure with incorporated flyash phase. TGA studies show the improvement in thermal stability of composites with increase in loading level of flyash. Complex parameters i.e. permittivity (ɛ* = ɛ′- iɛ″ and permeability (μ*=μ′- iμ″ of PANI-FA composites have been calculated from experimental scattering parameters (S11 & S21 using theoretical calculations given in Nicholson–Ross and Weir algorithms. The microwave absorption properties of the composites have been studied in X-band (8.2 – 12.4 GHz & Ku–Band (12.4 – 18 GHz frequency range. The maximum shielding effectiveness observed was 32dB, which strongly depends on dielectric loss and volume fraction of flyash in PANI matrix.

  7. Calculation of Gilbert damping in ferromagnetic films

    Directory of Open Access Journals (Sweden)

    Edwards D. M.

    2013-01-01

    Full Text Available The Gilbert damping constant in the phenomenological Landau-Lifshitz-Gilbert equation which describes the dynamics of magnetization, is calculated for Fe, Co and Ni bulk ferromagnets, Co films and Co/Pd bilayers within a nine-band tight-binding model with spin-orbit coupling included. The calculational effciency is remarkably improved by introducing finite temperature into the electronic occupation factors and subsequent summation over the Matsubara frequencies. The calculated dependence of Gilbert damping constant on scattering rate for bulk Fe, Co and Ni is in good agreement with the results of previous ab initio calculations. Calculations are reported for ferromagnetic Co metallic films and Co/Pd bilayers. The dependence of the Gilbert damping constant on Co film thickness, for various scattering rates, is studied and compared with recent experiments.

  8. Grain size dependent optical band gap of CdI2 films

    Indian Academy of Sciences (India)

    The thermally evaporated stoichiometric CdI2 films show good -axis alignment normal to substrate plane for film thickness up to 200 nm. The optical absorption data indicate an allowed direct interband transition across a gap of 3.6 eV in confirmation with earlier band structure calculations. However, part of the absorption ...

  9. Theoretical study of relative width of photonic band gap for the 3-D ...

    Indian Academy of Sciences (India)

    Abstract. Calculations for the relative width ´∆ω ω0µ as a function of refractive index and relative radius of the photonic band gap for the fcc closed packed 3-D dielectric microstructure are reported and comparison of experimental observations and theoretical predictions are given. This work is useful for the understanding of ...

  10. Sequential tunneling in doped superlattices: Fingerprints of impurity bands and photon-assisted tunneling

    DEFF Research Database (Denmark)

    Wacker, Andreas; Jauho, Antti-Pekka; Zeuner, S.

    1997-01-01

    We report a combined theoretical and experimental study of electrical transport in weakly coupled doped superlattices. Our calculations exhibit negative differential conductivity at sufficiently high electric fields for all dopings. In low-doped samples the presence of impurity bands modifies the...

  11. Atomically Thin Ordered Alloys of Transition Metal Dichalcogenides: Stability and Band Structures

    DEFF Research Database (Denmark)

    Pandey, Mohnish; Jacobsen, Karsten Wedel; Thygesen, Kristian Sommer

    2016-01-01

    We explore the possibility of modulating the electronic band edges of the transition metal dichalcogenides (TMD) via alloying of different semiconductors within the same group (intra-group alloying). The stability of the ordered alloys is assessed from the calculated mixing enthalpy which is found...

  12. Theoretical study of relative width of photonic band gap for the 3-D ...

    Indian Academy of Sciences (India)

    Calculations for the relative width (/0) as a function of refractive index and relative radius of the photonic band gap for the fcc closed packed 3-D dielectric microstructure are reported and comparison of experimental observations and theoretical predictions are given. This work is useful for the understanding of photonic ...

  13. The Electronic Band Structure of Platinum Oxide (PtO) | Omehe ...

    African Journals Online (AJOL)

    We have performed the electronic band structure of the bulk and monolayer of PtO using the full potential linear muffin-tin orbital and the projector augmented wave method with the density functional theory. We applied the LDA and LDA+U scheme to both methods. It was found out that the LDA calculation of bulk PtO ...

  14. Quasiclassical theory of coherent charge transport into multi-band superconductors

    NARCIS (Netherlands)

    Burmistrova, A.V.; Devyatov, I.A.; Golubov, Alexandre Avraamovitch; Yada, Keiji; Tanaka, Y.

    2014-01-01

    We formulate a quasiclassical theory of coherent charge transport in junctions involving multi-band iron-based superconductors (FeBSs), explicitly taking into account the complex excitation spectrum and unconventional nature of superconducting pairing in FeBSs. We perform calculations assuming

  15. H-shaped oligothiophenes with low band gaps and amphoteric redox properties

    KAUST Repository

    Luo, Jing

    2010-12-17

    H-shaped bridged oligothiophenes HT-1 and HT-2 were synthesized by two different approaches. Different from normal oligothiophenes, HT-1 and HT-2 showed low band gaps and amphoteric redox behaviors due to intramolecular charge transfer, which is further supported by time-dependent DFT calculations. © 2010 American Chemical Society.

  16. Photonic Band Structure of Dispersive Metamaterials Formulated as a Hermitian Eigenvalue Problem

    KAUST Repository

    Raman, Aaswath

    2010-02-26

    We formulate the photonic band structure calculation of any lossless dispersive photonic crystal and optical metamaterial as a Hermitian eigenvalue problem. We further show that the eigenmodes of such lossless systems provide an orthonormal basis, which can be used to rigorously describe the behavior of lossy dispersive systems in general. © 2010 The American Physical Society.

  17. ISM band to U-NII band frequency transverter and method of frequency transversion

    Science.gov (United States)

    Stepp, Jeffrey David [Grandview, MO; Hensley, Dale [Grandview, MO

    2006-09-12

    A frequency transverter (10) and method for enabling bi-frequency dual-directional transfer of digitally encoded data on an RF carrier by translating between a crowded or otherwise undesirable first frequency band, such as the 2.4 GHz ISM band, and a less-crowded or otherwise desirable second frequency band, such as the 5.0 GHz 6.0 GHz U-NII band. In a preferred embodiment, the transverter (10) connects between an existing data radio (11) and its existing antenna (30), and comprises a bandswitch (12); an input RF isolating device (14); a transmuter (16); a converter (18); a dual output local oscillator (20); an output RF isolating device (22); and an antenna (24) tuned to the second frequency band. The bandswitch (12) allows for bypassing the transverter (10), thereby facilitating its use with legacy systems. The transmuter (14) and converter (16) are adapted to convert to and from, respectively, the second frequency band.

  18. Band Mechanism with Nonlinear Gear Ratio for Gravity Force Balance: Design and Analysis in Total System Network

    Science.gov (United States)

    Ebert, F.; Berger, M.

    The application of band mechanisms offers a wide range of possibilities in designing concepts of modern guide mechanisms. The applied belt pulleys are designed as continuous convex cam disks and allow the application of different transmission functions. A large number of transmission functions can be generated with convex curve shapes. It takes a great deal of effort to determine the correct pulley curve and is difficult for engineers without special knowledge to calculate. The syntheses process of a nonlinear band mechanism is based on the relationships between the evolute and evolvente [1]. The evolute corresponds to the pulley curve and the evolvente corresponds, for example, to the curve of the fix point of a rocker arm. By applying this method in relation with the reverse kinematics and the maintenance of total band length, allowing to generate band mechanism with required curve of transmission ratio. Beside the comments of band mechanism construction and the mathematical method of resolution—the first part of the article explains a simple four bar mechanism of couch chest the total gravity force balance with band mechanism. Therefore, the essential computing steps and limits of the solving process will be explained. With this it is possible to calculate the nonlinear transmission ratio of band mechanism with consideration of elastic band properties and inertia of bodies.

  19. Effects of band-tails on the subthreshold characteristics of nanowire band-to-band tunneling transistors

    Science.gov (United States)

    Khayer, M. Abul; Lake, Roger K.

    2011-10-01

    High source doping is required to support the high electric fields necessary to provide sufficient drive currents in interband tunnel field effect transistors (TFETs). High doping is associated with band-tails in the density of states that decay exponentially into the bandgap with decay constants that can be comparable to the room temperature thermal energy kBT. This compromises the core operational principal of a TFET of a hard energy cut-off to the injected channel carrier distribution provided by the source valence band edge. If the band-tails are limited to the source region, they have minimal effect for short channels ≤10 nm, since the leakage current is dominated by direct, coherent tunneling through the channel. For longer 20 nm channels, source band-tails can double the inverse subthreshold slope but still leave it below the ideal 60 mV/decade value with on-off current ratios greater than 106 using a supply voltage of 0.4 V. Band-tails both in the source and channel are more detrimental for both 10 and 20 nm channels. On-off current ratios are reduced to ≥103 and ≥104 for the 10 nm and 20 nm channel devices, respectively.

  20. Tri-band optical coherence tomography for lipid and vessel spectroscopic imaging

    Science.gov (United States)

    Yu, Luoqin; Kang, Jiqiang; Wang, Xie; Wei, Xiaoming; Chan, Kin-Tak; Lee, Nikki P.; Wong, Kenneth K. Y.

    2016-03-01

    Optical coherence tomography (OCT) has been utilized for various functional imaging applications. One of its highlights comes from spectroscopic imaging, which can simultaneously obtain both morphologic and spectroscopic information. Assisting diagnosis and therapeutic intervention of coronary artery disease is one of the major directions in spectroscopic OCT applications. Previously Tanaka et al. have developed a spectral domain OCT (SDOCT) to image lipid distribution within blood vessel [1]. In the meantime, Fleming et al. have demonstrated optical frequency domain imaging (OFDI) by a 1.3-μm swept source and quadratic discriminant analysis model [2]. However, these systems suffered from burdensome computation as the optical properties' variation was calculated from a single-band illumination that provided limited contrast. On the other hand, multi-band OCT facilitates contrast enhancement with separated wavelength bands, which further offers an easier way to distinguish different materials. Federici and Dubois [3] and Tsai and Chan [4] have demonstrated tri-band OCT systems to further enhance the image contrast. However, these previous work provided under-explored functional properties. Our group has reported a dual-band OCT system based on parametrically amplified Fourier domain mode-locked (FDML) laser with time multiplexing scheme [5] and a dual-band FDML laser OCT system with wavelength-division multiplexing [6]. Fiber optical parametric amplifier (OPA) can be ideally incorporated in multi-band spectroscopic OCT system as it has a broad amplification window and offers an additional output range at idler band, which is phase matched with the signal band. The sweeping ranges can thus overcome traditional wavelength bands that are limited by intra-cavity amplifiers in FDML lasers. Here, we combines the dual-band FDML laser together with fiber OPA, which consequently renders a simultaneous tri-band output at 1.3, 1.5, and 1.6 μm, for intravascular applications

  1. Determination of Primary Spectral Bands for Remote Sensing of Aquatic Environments

    Directory of Open Access Journals (Sweden)

    MingXia He

    2007-12-01

    Full Text Available About 30 years ago, NASA launched the first ocean-color observing satellite:the Coastal Zone Color Scanner. CZCS had 5 bands in the visible-infrared domain with anobjective to detect changes of phytoplankton (measured by concentration of chlorophyll inthe oceans. Twenty years later, for the same objective but with advanced technology, theSea-viewing Wide Field-of-view Sensor (SeaWiFS, 7 bands, the Moderate-ResolutionImaging Spectrometer (MODIS, 8 bands, and the Medium Resolution ImagingSpectrometer (MERIS, 12 bands were launched. The selection of the number of bands andtheir positions was based on experimental and theoretical results achieved before thedesign of these satellite sensors. Recently, Lee and Carder (2002 demonstrated that foradequate derivation of major properties (phytoplankton biomass, colored dissolved organicmatter, suspended sediments, and bottom properties in both oceanic and coastalenvironments from observation of water color, it is better for a sensor to have ~15 bands inthe 400 – 800 nm range. In that study, however, it did not provide detailed analysesregarding the spectral locations of the 15 bands. Here, from nearly 400 hyperspectral (~ 3-nm resolution measurements of remote-sensing reflectance (a measure of water colortaken in both coastal and oceanic waters covering both optically deep and optically shallowwaters, first- and second-order derivatives were calculated after interpolating themeasurements to 1-nm resolution. From these derivatives, the frequency of zero values foreach wavelength was accounted for, and the distribution spectrum of such frequencies wasobtained. Furthermore, the wavelengths that have the highest appearance of zeros wereidentified. Because these spectral locations indicate extrema (a local maximum orminimum of the reflectance spectrum or inflections of the spectral curvature, placing the bands of a sensor at these wavelengths maximizes the potential of capturing (and then restoring

  2. Relative Hazard Calculation Methodology

    International Nuclear Information System (INIS)

    DL Strenge; MK White; RD Stenner; WB Andrews

    1999-01-01

    The methodology presented in this document was developed to provide a means of calculating the RH ratios to use in developing useful graphic illustrations. The RH equation, as presented in this methodology, is primarily a collection of key factors relevant to understanding the hazards and risks associated with projected risk management activities. The RH equation has the potential for much broader application than generating risk profiles. For example, it can be used to compare one risk management activity with another, instead of just comparing it to a fixed baseline as was done for the risk profiles. If the appropriate source term data are available, it could be used in its non-ratio form to estimate absolute values of the associated hazards. These estimated values of hazard could then be examined to help understand which risk management activities are addressing the higher hazard conditions at a site. Graphics could be generated from these absolute hazard values to compare high-hazard conditions. If the RH equation is used in this manner, care must be taken to specifically define and qualify the estimated absolute hazard values (e.g., identify which factors were considered and which ones tended to drive the hazard estimation)

  3. Configuration space Faddeev calculations

    International Nuclear Information System (INIS)

    Payne, G.L.; Klink, W.H.; Ployzou, W.N.

    1991-01-01

    The detailed study of few-body systems provides one of the most precise tools for studying the dynamics of nuclei. Our research program consists of a careful theoretical study of the nuclear few-body systems. During the past year we have completed several aspects of this program. We have continued our program of using the trinucleon system to investigate the validity of various realistic nucleon-nucleon potentials. Also, the effects of meson-exchange currents in nuclear systems have been studied. Initial calculations using the configuration-space Faddeev equations for nucleon-deuteron scattering have been completed. With modifications to treat relativistic systems, few-body methods can be applied to phenomena that are sensitive to the structure of the individual hadrons. We have completed a review of Relativistic Hamiltonian Dynamics in Nuclear and Particle Physics for Advances in Nuclear Physics. Although it is called a review, it is a large document that contains a significant amount of new research

  4. Experimental Young's modulus calculations

    International Nuclear Information System (INIS)

    Chen, Y.; Jayakumar, R.; Yu, K.

    1994-01-01

    Coil is a very important magnet component. The turn location and the coil size impact both mechanical and magnetic behavior of the magnet. The Young's modulus plays a significant role in determining the coil location and size. Therefore, Young's modulus study is essential in predicting both the analytical and practical magnet behavior. To determine the coil Young's modulus, an experiment has been conducted to measure azimuthal sizes of a half quadrant QSE101 inner coil under different loading. All measurements are made at four different positions along an 8-inch long inner coil. Each measurement is repeated three times to determine the reproducibility of the experiment. To ensure the reliability of this experiment, the same measurement is performed twice with a open-quotes dummy coil,close quotes which is made of G10 and has the same dimension and similar azimuthal Young's modulus as the inner coil. The difference between the G10 azimuthal Young's modulus calculated from the experiments and its known value from the manufacturer will be compared. Much effort has been extended in analyzing the experimental data to obtain a more reliable Young's modulus. Analysis methods include the error analysis method and the least square method

  5. Sea ice thickness retrieval from L-band radiometry

    Science.gov (United States)

    Kaleschke, L.; Maaß, N.; Hendricks, S.; Heygster, G.; Tonboe, R.

    2008-12-01

    Soil Moisture and Ocean Salinity (SMOS) is an earth observation mission developed by the European Space Agency to be launched in 2009. The main objective is to provide global measurements of soil moisture over land and sea surface salinity over ocean from L-band (1.4 GHz) radiometric observations. An exciting spin-off is the retrieval of sea ice thickness which we demonstrate to be possible due to the large penetration depth at L-band. SMOS will provide sea ice thickness information complementary to those from altimeters because of the expected sensitivity for thin ice thickness variations. Moreover, SMOS will provide data with an almost global coverage every second day. A three layer (ocean-ice-atmosphere) dielectric slab model is used to calculate the brightness temperature as a function of ice thickness and the dielectric properties. The dielectric properties depend on the relative brine volume as a function of bulk salinity and temperature. A model for the brightness temperature of a mixture of open water and sea ice reveals that the parameters ice concentration and thickness can hardly be retrieved both simultaneously. With the assumption of a closed ice cover the retrieval of ice thickness is feasible. The model calculations suggest a thickness sensitivity of up to 150 cm for low salinity (multi year or brackish) sea ice at low temperatures. At temperatures approaching the melting point the thickness sensitivity reduces to a few centimeters. For first year ice the modeled thickness sensitivity is roughly half a meter. The brightness temperature at 1.4 GHz (L-band) was measured in the Bothnia in Bay in March 2007 as part of the SMOS Sea-Ice campaign. The research aircraft was equipped with the Technical University of Denmark (TUD) Electromagnetics Institute Radiometer (EMIRAD). The EMIRAD measurements were coordinated with helicopter EM ice thickness measurements. The campaign was conducted under non- favorable conditions with temperatures around the melting

  6. Airborne Multi-Band SAR in the Arctic

    Science.gov (United States)

    Gardner, J. M.; Brozena, J. M.; Liang, R.; Ball, D.; Holt, B.; Thomson, J.

    2016-12-01

    As one component of the Office of Naval Research supported Sea State Departmental Research Initiative during October of 2015 the Naval Research Laboratory flew an ultrawide-band, low-frequency, polarimetric SAR over the southward advancing sea ice in Beaufort Sea. The flights were coordinated with the research team aboard the R/V Sikuliaq working near and in the advancing pack ice. The majority of the SAR data were collected with the L-Band sensor (1000-1500 MHz) from an altitude of 10,000', providing a useful swath 6 km wide with 75o and 25 o angles of incidence at the inner and outer edge of the swath respectively. Some data were also collected with the P-Band SAR (215-915 MHz). The extremely large bandwidths allowed for formation of image pixels as small as 30 cm, however, we selected 60 cm pixel size to reduce image speckle. The separate polarimetric images are calibrated to one pixel to allow for calculations such as polarimetric decompositions that require the images to be well aligned. Both frequencies are useful particularly for the detection of ridges and areas of deformed ice. There are advantages and disadvantages to airborne SAR imagery compared to satellites. The chief advantages being the enormous allowable bandwidth leading to very fine range resolution, and the ability to fly arbitrary trajectories on demand. The latter permits specific areas to be imaged at a given time with a specified illumination direction. An area can even be illuminated from all directions by flying a circular trajectory around the target area. This captures ice features that are sensitive to illumination direction such as cracks, sastrugi orientation, and ridges. The disadvantages include variation of intensity across the swath with range and incidence angle. In addition to the SAR data, we collected photogrammetric imagery from a DSS-439, scanning lidar from a Riegl Q560 and surface brightness temperatures from a KT-19. However, since all of these sensors are nadir pointing

  7. Perturbation Calculation of two-electron interaction in the ground of ...

    African Journals Online (AJOL)

    The single-band Hubbard model was studied in one dimensional lattice system which consist only of two sites. The perturbation calculation accounts for the ground state energy and its wave functions .The exact and perturbation calculation are in agreement when the value of the on-site coulomb interaction U is equal to ...

  8. Calculated Specific Volumes and Magnetic Moments of the 3d Transition Metal Monoxides

    DEFF Research Database (Denmark)

    Skriver, Hans Lomholt; Andersen, O. K.; Johansson, B.

    1980-01-01

    We have performed self-consistent, spin-polarized band structure calculations as a function of the lattice spacing for the 3d metal monoxides in order to obtain the equilibrium lattice constants. The calculated binding from the 3d electrons and the occurrence of antiferromagnetism account...

  9. Calendar calculating in savants with autism and healthy calendar calculators.

    Science.gov (United States)

    Dubischar-Krivec, A M; Neumann, N; Poustka, F; Braun, C; Birbaumer, N; Bölte, S

    2009-08-01

    Calendar calculation is the ability to quickly name the day that a given date falls on. Previous research has suggested that savant calendar calculation is based on rote memory and the use of rule-based arithmetic skills. The objective of this study was to identify the cognitive processes that distinguish calendar calculation in savant individuals from healthy calendar calculators. Savant calendar calculators with autism (ACC, n=3), healthy calendar calculators (HCC, n=3), non-savant subjects with autism (n=6) and healthy calendar calculator laymen (n=18) were included in the study. All participants calculated dates of the present (current month). In addition, ACC and HCC also calculated dates of the past and future 50 years. ACC showed shorter reaction times and fewer errors than HCC and non-savant subjects with autism, and significantly fewer errors than healthy calendar calculator laymen when calculating dates of the present. Moreover, ACC performed faster and more accurate than HCC regarding past dates. However, no differences between ACC and HCC were detected for future date calculation. The findings may imply distinct calendar calculation strategies in ACC and HCC, with HCC relying on calendar regularities for all types of dates and an involvement of (rote) memory in ACC when processing dates of the past and the present.

  10. Automated coregistration of MTI spectral bands.

    Energy Technology Data Exchange (ETDEWEB)

    Theiler, J. P. (James P.); Galbraith, A. E. (Amy E.); Pope, P. A. (Paul A.); Ramsey, K. A. (Keri A.); Szymanski, J. J. (John J.)

    2002-01-01

    In the focal plane of a pushbroom imager, a linear array of pixels is scanned across the scene, building up the image one row at a time. For the Multispectral Thermal Imager (MTI), each of fifteen different spectral bands has its own linear array. These arrays are pushed across the scene together, but since each band's array is at a different position on the focal plane, a separate image is produced for each band. The standard MTI data products resample these separate images to a common grid and produce coregistered multispectral image cubes. The coregistration software employs a direct 'dead reckoning' approach. Every pixel in the calibrated image is mapped to an absolute position on the surface of the earth, and these are resampled to produce an undistorted coregistered image of the scene. To do this requires extensive information regarding the satellite position and pointing as a function of time, the precise configuration of the focal plane, and the distortion due to the optics. These must be combined with knowledge about the position and altitude of the target on the rotating ellipsoidal earth. We will discuss the direct approach to MTI coregistration, as well as more recent attempts to 'tweak' the precision of the band-to-band registration using correlations in the imagery itself.

  11. Excited negative parity bands in 160Yb

    Science.gov (United States)

    Saha, A.; Bhattacharjee, T.; Curien, D.; Dedes, I.; Mazurek, K.; Banerjee, S. R.; Rajbanshi, S.; Bisoi, A.; de Angelis, G.; Bhattacharya, Soumik; Bhattacharyya, S.; Biswas, S.; Chakraborty, A.; Das Gupta, S.; Dey, B.; Goswami, A.; Mondal, D.; Pandit, D.; Palit, R.; Roy, T.; Singh, R. P.; Saha Sarkar, M.; Saha, S.; Sethi, J.

    2018-03-01

    Negative parity rotational bands in {} 70160Yb{}90 nucleus have been studied. They were populated in the 148Sm(16O, 4n)160Yb reaction at 90 MeV. The gamma-coincidence data have been collected using Indian National Gamma Array composed of twenty Compton suppressed clover germanium (Ge) detectors. Double gating on triple gamma coincidence data were selectively used to develop the decay scheme for these negative parity bands by identifying and taking care of the multiplet transitions. The even- and odd-spin negative parity bands in 160Yb have been studied by comparing the reduced transition probability ratios with the similar bands in neighbouring even-even rare earth nuclei. It is concluded that the concerned odd-spin and even-spin bands are not signature partners and that their structures are compatible with those of the ‘pear-shape’ and ‘pyramid-shape’ oscillations, respectively, the octupole shapes superposed with the quadrupole shape of the ground-state.

  12. Mesoscopic colonization of a spectral band

    International Nuclear Information System (INIS)

    Bertola, M; Lee, S Y; Mo, M Y

    2009-01-01

    We consider the unitary matrix model in the limit where the size of the matrices becomes infinite and in the critical situation when a new spectral band is about to emerge. In previous works, the number of expected eigenvalues in the neighborhood of the band was fixed and finite, a situation that was termed 'birth of a cut' or 'first colonization'. We now consider the transitional regime where this microscopic population in the new band grows without bounds but at a slower rate than the size of the matrix. The local population in the new band organizes in a 'mesoscopic' regime, in between the macroscopic behavior of the full system and the previously studied microscopic one. The mesoscopic colony may form a finite number of new bands, with a maximum number dictated by the degree of criticality of the original potential. We describe the delicate scaling limit that realizes and controls the mesoscopic colony. The method we use is the steepest descent analysis of the Riemann-Hilbert problem that is satisfied by the associated orthogonal polynomials.

  13. Percutaneous tension band wiring for patellar fractures.

    Science.gov (United States)

    Rathi, Akhilesh; Swamy, M K S; Prasantha, I; Consul, Ashu; Bansal, Abhishek; Bahl, Vibhu

    2012-08-01

    To evaluate outcome of percutaneous tension band wiring for transverse fractures of the patella. 16 men and 7 women aged 27 to 65 (mean, 40) years underwent percutaneous tension band wiring for transverse fractures of the patella with a displacement of >3 mm. Pain, operating time, mobility, functional score, and complications were evaluated. 20 patients underwent successful percutaneous tension band wiring. The remaining 3 patients in whom closed reduction failed underwent open reduction and tension band wiring. The mean operating time was 46 (range, 28-62) minutes. The mean follow-up period was 20 (range, 15-30) months. At the latest follow-up, all patients had regained full extension. The objective score was excellent in 20 patients and good in 3, whereas the subjective score was excellent in 17, good in 5, and fair in one. All patients had radiological union at week 8. One patient had patellofemoral arthritis (secondary to a postoperative articular step). Two patients developed superficial infections, which resolved after antibiotic therapy. Mean thigh muscle wasting was 0.7 (range, 0.4-1) cm. Three patients encountered hardware problems (impingement/irritation of the skin over the knee) necessitating implant removal. Percutaneous tension band wiring is a viable option for transverse fractures of the patella.

  14. Ferritin associates with marginal band microtubules

    International Nuclear Information System (INIS)

    Infante, Anthony A.; Infante, Dzintra; Chan, M.-C.; How, P.-C.; Kutschera, Waltraud; Linhartova, Irena; Muellner, Ernst W.; Wiche, Gerhard; Propst, Friedrich

    2007-01-01

    We characterized chicken erythrocyte and human platelet ferritin by biochemical studies and immunofluorescence. Erythrocyte ferritin was found to be a homopolymer of H-ferritin subunits, resistant to proteinase K digestion, heat stable, and contained iron. In mature chicken erythrocytes and human platelets, ferritin was localized at the marginal band, a ring-shaped peripheral microtubule bundle, and displayed properties of bona fide microtubule-associated proteins such as tau. Red blood cell ferritin association with the marginal band was confirmed by temperature-induced disassembly-reassembly of microtubules. During erythrocyte differentiation, ferritin co-localized with coalescing microtubules during marginal band formation. In addition, ferritin was found in the nuclei of mature erythrocytes, but was not detectable in those of bone marrow erythrocyte precursors. These results suggest that ferritin has a function in marginal band formation and possibly in protection of the marginal band from damaging effects of reactive oxygen species by sequestering iron in the mature erythrocyte. Moreover, our data suggest that ferritin and syncolin, a previously identified erythrocyte microtubule-associated protein, are identical. Nuclear ferritin might contribute to transcriptional silencing or, alternatively, constitute a ferritin reservoir

  15. The dilemma of the wedding band.

    Science.gov (United States)

    Stein, Daniel T; Pankovich-Wargula, Alanna L

    2009-02-01

    The postoperative infection rate in procedures where no ring is worn, and those where a plain metal wedding band is worn under the glove was studied retrospectively. From January 1998 through June 2002, 2127 surgeries were performed by the lead author (D.T.S.), the first 2 years without a wedding band and the next 2 years with a simple platinum wedding band worn under the glove. Attention was paid to sliding the ring proximal and distal on the finger, ensuring scrub solution was under the ring and that the area of skin below the ring was cleansed. Twenty-two postoperative infections were recorded in 2127 surgeries. This is a postoperative infection rate of 1.0%, and wedding ring worn, nor do they demonstrate an increased infection rate with wearing jewelry. This study suggests that there is no correlation between wearing a plain wedding band under the surgical glove and an increase in postoperative infections. The crevices and cuticle of the fingers and nails may provide more significant infection risk than a plain metal wedding band. This is a level III retrospective cohort study.

  16. Band warping, band non-parabolicity, and Dirac points in electronic and lattice structures

    Science.gov (United States)

    Resca, Lorenzo; Mecholsky, Nicholas A.; Pegg, Ian L.

    2017-10-01

    We illustrate at a fundamental level the physical and mathematical origins of band warping and band non-parabolicity in electronic and vibrational structures. We point out a robust presence of pairs of topologically induced Dirac points in a primitive-rectangular lattice using a p-type tight-binding approximation. We analyze two-dimensional primitive-rectangular and square Bravais lattices with implications that are expected to generalize to more complex structures. Band warping is shown to arise at the onset of a singular transition to a crystal lattice with a larger symmetry group, which allows the possibility of irreducible representations of higher dimensions, hence band degeneracy, at special symmetry points in reciprocal space. Band warping is incompatible with a multi-dimensional Taylor series expansion, whereas band non-parabolicities are associated with multi-dimensional Taylor series expansions to all orders. Still band non-parabolicities may merge into band warping at the onset of a larger symmetry group. Remarkably, while still maintaining a clear connection with that merging, band non-parabolicities may produce pairs of conical intersections at relatively low-symmetry points. Apparently, such conical intersections are robustly maintained by global topology requirements, rather than any local symmetry protection. For two p-type tight-binding bands, we find such pairs of conical intersections drifting along the edges of restricted Brillouin zones of primitive-rectangular Bravais lattices as lattice constants vary relatively to each other, until these conical intersections merge into degenerate warped bands at high-symmetry points at the onset of a square lattice. The conical intersections that we found appear to have similar topological characteristics as Dirac points extensively studied in graphene and other topological insulators, even though our conical intersections have none of the symmetry complexity and protection afforded by the latter more

  17. The rating reliability calculator

    Directory of Open Access Journals (Sweden)

    Solomon David J

    2004-04-01

    Full Text Available Abstract Background Rating scales form an important means of gathering evaluation data. Since important decisions are often based on these evaluations, determining the reliability of rating data can be critical. Most commonly used methods of estimating reliability require a complete set of ratings i.e. every subject being rated must be rated by each judge. Over fifty years ago Ebel described an algorithm for estimating the reliability of ratings based on incomplete data. While his article has been widely cited over the years, software based on the algorithm is not readily available. This paper describes an easy-to-use Web-based utility for estimating the reliability of ratings based on incomplete data using Ebel's algorithm. Methods The program is available public use on our server and the source code is freely available under GNU General Public License. The utility is written in PHP, a common open source imbedded scripting language. The rating data can be entered in a convenient format on the user's personal computer that the program will upload to the server for calculating the reliability and other statistics describing the ratings. Results When the program is run it displays the reliability, number of subject rated, harmonic mean number of judges rating each subject, the mean and standard deviation of the averaged ratings per subject. The program also displays the mean, standard deviation and number of ratings for each subject rated. Additionally the program will estimate the reliability of an average of a number of ratings for each subject via the Spearman-Brown prophecy formula. Conclusion This simple web-based program provides a convenient means of estimating the reliability of rating data without the need to conduct special studies in order to provide complete rating data. I would welcome other researchers revising and enhancing the program.

  18. Valence band structure and density of states effective mass model of biaxial tensile strained silicon based on k · p theory

    International Nuclear Information System (INIS)

    Kuang Qian-Wei; Liu Hong-Xia; Wang Shu-Long; Qin Shan-Shan; Wang Zhi-Lin

    2011-01-01

    After constructing a stress and strain model, the valence bands of in-plane biaxial tensile strained Si is calculated by k · p method. In the paper we calculate the accurate anisotropy valance bands and the splitting energy between light and heavy hole bands. The results show that the valance bands are highly distorted, and the anisotropy is more obvious. To obtain the density of states (DOS) effective mass, which is a very important parameter for device modeling, a DOS effective mass model of biaxial tensile strained Si is constructed based on the valance band calculation. This model can be directly used in the device model of metal—oxide semiconductor field effect transistor (MOSFET). It also a provides valuable reference for biaxial tensile strained silicon MOSFET design. (condensed matter: electronic structure, electrical, magnetic, and optical properties)

  19. Interplay of Coulomb interactions and disorder in three-dimensional quadratic band crossings without time-reversal symmetry and with unequal masses for conduction and valence bands

    Science.gov (United States)

    Mandal, Ipsita; Nandkishore, Rahul M.

    2018-03-01

    Coulomb interactions famously drive three-dimensional quadratic band crossing semimetals into a non-Fermi liquid phase of matter. In a previous work [Nandkishore and Parameswaran, Phys. Rev. B 95, 205106 (2017), 10.1103/PhysRevB.95.205106], the effect of disorder on this non-Fermi liquid phase was investigated, assuming that the band structure was isotropic, assuming that the conduction and valence bands had the same band mass, and assuming that the disorder preserved exact time-reversal symmetry and statistical isotropy. It was shown that the non-Fermi liquid fixed point is unstable to disorder and that a runaway flow to strong disorder occurs. In this paper, we extend that analysis by relaxing the assumption of time-reversal symmetry and allowing the electron and hole masses to differ (but continuing to assume isotropy of the low energy band structure). We first incorporate time-reversal symmetry breaking disorder and demonstrate that there do not appear any new fixed points. Moreover, while the system continues to flow to strong disorder, time-reversal-symmetry-breaking disorder grows asymptotically more slowly than time-reversal-symmetry-preserving disorder, which we therefore expect should dominate the strong-coupling phase. We then allow for unequal electron and hole masses. We show that whereas asymmetry in the two masses is irrelevant in the clean system, it is relevant in the presence of disorder, such that the `effective masses' of the conduction and valence bands should become sharply distinct in the low-energy limit. We calculate the RG flow equations for the disordered interacting system with unequal band masses and demonstrate that the problem exhibits a runaway flow to strong disorder. Along the runaway flow, time-reversal-symmetry-preserving disorder grows asymptotically more rapidly than both time-reversal-symmetry-breaking disorder and the Coulomb interaction.

  20. Estimating carbon dioxide fluxes from temperate mountain grasslands using broad-band vegetation indices

    Directory of Open Access Journals (Sweden)

    G. Wohlfahrt

    2010-02-01

    Full Text Available The broad-band normalised difference vegetation index (NDVI and the simple ratio (SR were calculated from measurements of reflectance of photosynthetically active and short-wave radiation at two temperate mountain grasslands in Austria and related to the net ecosystem CO2 exchange (NEE measured concurrently by means of the eddy covariance method. There was no significant statistical difference between the relationships of midday mean NEE with narrow- and broad-band NDVI and SR, measured during and calculated for that same time window, respectively. The skill of broad-band NDVI and SR in predicting CO2 fluxes was higher for metrics dominated by gross photosynthesis and lowest for ecosystem respiration, with NEE in between. A method based on a simple light response model whose parameters were parameterised based on broad-band NDVI allowed to improve predictions of daily NEE and is suggested to hold promise for filling gaps in the NEE time series. Relationships of CO2 flux metrics with broad-band NDVI and SR however generally differed between the two studied grassland sites indicting an influence of additional factors not yet accounted for.

  1. Direct observation of a surface resonance state and surface band inversion control in black phosphorus

    Science.gov (United States)

    Ehlen, N.; Sanna, A.; Senkovskiy, B. V.; Petaccia, L.; Fedorov, A. V.; Profeta, G.; Grüneis, A.

    2018-01-01

    We report a Cs-doping-induced band inversion and the direct observation of a surface resonance state with an elliptical Fermi surface in black phosphorus (BP) using angle-resolved photoemission spectroscopy. By selectively inducing a higher electron concentration (1.7 ×1014cm-2 ) in the topmost layer, the changes in the Coulomb potential are sufficiently large to cause surface band inversion between the parabolic valence band of BP and a parabolic surface state around the Γ point of the BP Brillouin zone. Tight-binding calculations reveal that band gap openings at the crossing points in the two high-symmetry directions of the Brillouin zone require out-of-plane hopping and breaking of the glide mirror symmetry. Ab initio calculations are in very good agreement with the experiment if a stacking fault on the BP surface is taken into account. The demonstrated level of control over the band structure suggests the potential application of few-layer phosphorene in topological field-effect transistors.

  2. The band gap of II-Vi ternary alloys in a tight-binding description

    Energy Technology Data Exchange (ETDEWEB)

    Olguin, Daniel; Blanquero, Rafael [Instituto Politecnico Nacional, Mexico, D.F (Mexico); De Coss, Romeo [Instituto Politecnico Nacional, Yucatan (Mexico)

    2001-02-01

    We present tight-binding calculations for the band gap of II-Vi pseudobinary ternary alloys. We use an sp{sup 3} s* tight-binding Hamiltonian which include spin-orbit coupling. The band gap composition dependence is calculated using a extended version of the virtual crystal approximation, which introduce an empirical correction factor that takes into account the non-linear dependence of the band gap with the composition. The results compare quite well with the experimental data, both for the ternary alloys with wide band gap and for the narrow band gap ones. [Spanish] Presentamos el calculo de la banda de energia prohibida de aleaciones ternarias de compuestos II-VI. El calculo, que incluye interaccion espin-orbita, se hace con el metodo de enlace fuerte, utilizando una base ortogonal de cinco orbitales atomicos por atomo (sp{sup 3} s*), en conjunto con la aproximacion del cristal virtual. En la aproximacion del cristal virtual, incluimos un factor de correccion que toma en cuenta la no linealidad de la banda de energia prohibida como funcion de la concentracion. Con esta correccion nuestros resultados reproducen aceptablemente los datos experimentales hallados en la literatura.

  3. Bithiophene radical cation: Resonance Raman spectroscopy and molecular orbital calculations

    DEFF Research Database (Denmark)

    Grage, M.M.-L.; Keszthelyi, T.; Offersgaard, J.F.

    1998-01-01

    The resonance Raman spectrum of the photogenerated radical cation of bithiophene is reported. The bithiophene radical cation was produced via a photoinduced electron transfer reaction between excited bithiophene and the electron acceptor fumaronitrile in a room temperature acetonitrile solution...... and the Raman spectrum excited in resonance with the absorption band at 425 nm. The spectrum was interpreted with the help of density functional theory calculations. (C) 1998 Elsevier Science B.V....

  4. Obituary: David L. Band (1957-2009)

    Science.gov (United States)

    Cominsky, Lynn

    2011-12-01

    David L. Band, of Potomac Maryland, died on March 16, 2009 succumbing to a long battle with spinal cord cancer. His death at the age of 52 came as a shock to his many friends and colleagues in the physics and astronomy community. Band showed an early interest and exceptional aptitude for physics, leading to his acceptance at the Massachusetts Institute of Technology as an undergraduate student in 1975. After graduating from MIT with an undergraduate degree in Physics, Band continued as a graduate student in Physics at Harvard University. His emerging interest in Astrophysics led him to the Astronomy Department at the Harvard Smithsonian Center for Astrophysics (CfA), where he did his dissertation work with Jonathan Grindlay. His dissertation (1985) entitled "Non-thermal Radiation Mechanisms and Processes in SS433 and Active Galactic Nuclei" was "pioneering work on the physics of jets arising from black holes and models for their emission, including self-absorption, which previewed much to come, and even David's own later work on Gamma-ray Bursts," according to Grindlay who remained a personal friend and colleague of Band's. Following graduate school, Band held postdoctoral positions at the Lawrence Livermore Laboratory, the University of California at Berkeley and the Center for Astronomy and Space Sciences at the University of California San Diego where he worked on the BATSE experiment that was part of the Compton Gamma Ray Observatory (CGRO), launched in 1991. BATSE had as its main objective the study of cosmic gamma-ray bursts (GRBs) and made significant advances in this area of research. Band became a world-renowned figure in the emerging field of GRB studies. He is best known for his widely-used analytic form of gamma-ray burst spectra known as the "Band Function." After the CGRO mission ended, Band moved to the Los Alamos National Laboratory where he worked mainly on classified research but continued to work on GRB energetics and spectra. When NASA planned

  5. Simplicial band depth for multivariate functional data

    KAUST Repository

    López-Pintado, Sara

    2014-03-05

    We propose notions of simplicial band depth for multivariate functional data that extend the univariate functional band depth. The proposed simplicial band depths provide simple and natural criteria to measure the centrality of a trajectory within a sample of curves. Based on these depths, a sample of multivariate curves can be ordered from the center outward and order statistics can be defined. Properties of the proposed depths, such as invariance and consistency, can be established. A simulation study shows the robustness of this new definition of depth and the advantages of using a multivariate depth versus the marginal depths for detecting outliers. Real data examples from growth curves and signature data are used to illustrate the performance and usefulness of the proposed depths. © 2014 Springer-Verlag Berlin Heidelberg.

  6. Life with a Gastric Band. Long-Term Outcomes of Laparoscopic Adjustable Gastric Banding-a Retrospective Study.

    Science.gov (United States)

    Kowalewski, Piotr K; Olszewski, Robert; Kwiatkowski, Andrzej; Gałązka-Świderek, Natalia; Cichoń, Krzysztof; Paśnik, Krzysztof

    2017-05-01

    Laparoscopic adjustable gastric banding (LAGB) is the third most popular bariatric procedure worldwide. Various authors present ambivalent long-term follow up results. We revised records of the patients who underwent LAGB between 2003 and 2006 along with history of additional check-ins. Patients with outdated details were tracked with the national health insurance database and social media (Facebook). An online survey was sent. The patients who did not have their band removed were included in this study. We calculated the percent total weight loss (%TWL) and percent excess weight loss (%EWL), along with changes in body mass index (ΔBMI). Satisfactory weight loss was set at >50% EWL (for BMI = 25 kg/m 2 ). Since eight patients gained weight, we decided to include negative values of %TWL, %EWL, and ΔBMI. One hundred seven patients underwent LAGB from 2003 to 2006. The mean follow-up time was 11.2 (±1.2) years. Eleven percent of patients were lost to follow up (n = 12). There was one perioperative death. Fifty-four of the patients (n = 57) had their band removed. Thirty-seven patients still have the band (39%) and were included in the study. The mean %EWL was 27% (-56-112%) and %TWL was 11% (-19-53%). Twelve patients achieved %EWL > 50% (32%). Thiry-two patients still suffer from obesity, with BMI over 30 kg/m 2 . Eight patients (22%) gained additional weight. Patients with %EWL > 50% suffered less from gastroesophageal reflux disease symptoms than those with EWL < 50% (p < 0.05). Out of 107 cases, only 11.2% of patients with gastric band (n = 12) achieved satisfactory %EWL. Twenty-two percent of patients regained their weight or even exceeded it. Overall results suggest that LAGB is not an effective bariatric procedure in long term observation.

  7. Band Edge Dynamics and Multiexciton Generation in Narrow Band Gap HgTe Nanocrystals.

    Science.gov (United States)

    Livache, Clément; Goubet, Nicolas; Martinez, Bertille; Jagtap, Amardeep; Qu, Junling; Ithurria, Sandrine; Silly, Mathieu G; Dubertret, Benoit; Lhuillier, Emmanuel

    2018-04-02

    Mercury chalcogenide nanocrystals and especially HgTe appear as an interesting platform for the design of low cost mid-infrared (mid-IR) detectors. Nevertheless, their electronic structure and transport properties remain poorly understood, and some critical aspects such as the carrier relaxation dynamics at the band edge have been pushed under the rug. Some of the previous reports on dynamics are setup-limited, and all of them have been obtained using photon energy far above the band edge. These observations raise two main questions: (i) what are the carrier dynamics at the band edge and (ii) should we expect some additional effect (multiexciton generation (MEG)) as such narrow band gap materials are excited far above the band edge? To answer these questions, we developed a high-bandwidth setup that allows us to understand and compare the carrier dynamics resonantly pumped at the band edge in the mid-IR and far above the band edge. We demonstrate that fast (>50 MHz) photoresponse can be obtained even in the mid-IR and that MEG is occurring in HgTe nanocrystal arrays with a threshold around 3 times the band edge energy. Furthermore, the photoresponse can be effectively tuned in magnitude and sign using a phototransistor configuration.

  8. S-band active array filtenna with enhanced X-band spurious interference suppression

    NARCIS (Netherlands)

    Cifola, L.; Gerini, G.; Berg, S. van den; Water, F. van de

    2014-01-01

    In the present work, the design of an S-band active array antenna with inherent frequency selectivity properties is described. The radiating element, based on a stacked-patch configuration, is characterized by an operational bandwidth of [2.8-3.4] GHz. In-band frequency selectivity is performed by a

  9. Fuzzy Riesz subspaces, fuzzy ideals, fuzzy bands and fuzzy band projections

    OpenAIRE

    Hong, Liang

    2015-01-01

    Fuzzy ordered linear spaces, Riesz spaces, fuzzy Archimedean spaces and $\\sigma$-complete fuzzy Riesz spaces were defined and studied in several works. Following the efforts along this line, we define fuzzy Riesz subspaces, fuzzy ideals, fuzzy bands and fuzzy band projections and establish their fundamental properties.

  10. Band-gap and band-edge engineering of multicomponent garnet scintillators from first principles

    Czech Academy of Sciences Publication Activity Database

    Yadav, S.K.; Uberuaga, B.P.; Nikl, Martin; Jiang, C.; Stanek, C.R.

    2015-01-01

    Roč. 4, č. 5 (2015), "054012-1"-"054012-9" ISSN 2331-7019 R&D Projects: GA ČR GAP204/12/0805 Institutional support: RVO:68378271 Keywords : scintillator * electronic band gap structure * garnets * band gap engineering Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 4.061, year: 2015

  11. Control of wall band splitting in Streptococcus faecalis.

    Science.gov (United States)

    Koch, A L; Higgins, M L

    1984-04-01

    Computer reconstructions of 659 and 1325 whole mounted, shadowed cells, randomly chosen from cultures of Streptococcus faecalis undergoing balanced growth and doubling in mass every 83 min and 30 min, respectively, were used to analyse the cell cycle. The size limits and duration of phases of the cell cycle were estimated by applying a method previously described by the authors, details of which are given here to allow others to use the method. Deeply constricted cells whose primary septal radius, Rs, was less than or equal to 0.18 micron were considered as belonging to an E-phase ending the cell cycle. The statistical parameters of these E-phase cells were used to calculate the mean and coefficient of variation of dividing cells. These latter values, in turn, predicted the moments of the total population well enough so that the method's assumptions were judged adequately satisfied. Therefore, the method was considered applicable to other phases and sub-phases of the cell cycle of these two cultures. The E-phase cells were further classified as having either 0, 1 or 2 secondary growth zones, allowing us to calculate the percentage of newborn cells without growth zones. In the slow-growing cells, 69% of the cells arose with no growth zone. On the other hand, in more rapidly growing cells 16% of the cells or less arose with no growth zone. Our calculations showed that they could exist without a growth zone for only 2 and 0.1 min, respectively. We also classified cells as possessing a 'birth site' if the volume between the two daughter bands was greater than 0, but less than 0.06 micron3. From the statistical properties of such cells with new growth zones, the mean pole time, W, was estimated. We also estimated W from the size of cells in E-phase. The major conclusion is that the pole time is only slightly greater than the mass doubling time at both growth rates. Since DNA synthesis in S. faecalis takes longer (C = 50 to 52 min) than the mass doubling time in rich

  12. First-principles study of direct and narrow band gap semiconducting β-CuGaO2

    International Nuclear Information System (INIS)

    Nguyen, Manh Cuong; Zhao, Xin; Wang, Cai-Zhuang; Ho, Kai-Ming

    2015-01-01

    Semiconducting oxides have attracted much attention due to their great stability in air or water and the abundance of oxygen. Recent success in synthesizing a metastable phase of CuGaO 2 with direct narrow band gap opens up new applications of semiconducting oxides as absorber layer for photovoltaics. Using first-principles density functional theory calculations, we investigate the thermodynamic and mechanical stabilities as well as the structural and electronic properties of the β-CuGaO 2 phase. Our calculations show that the β-CuGaO 2 structure is dynamically and mechanically stable. The energy band gap is confirmed to be direct at the Γ point of Brillouin zone. The optical absorption occurs right at the band gap edge and the density of states near the valance band maximum is large, inducing an intense absorption of light as observed in experiment. (paper)

  13. Quasiparticle self-consistent GW theory of III-V nitride semiconductors: Bands, gap bowing, and effective masses

    DEFF Research Database (Denmark)

    Svane, Axel; Christensen, Niels Egede; Gorczyca, I.

    2010-01-01

    The electronic band structures of InN, GaN, and a hypothetical ordered InGaN2 compound, all in the wurtzite crystal structure, are calculated using the quasiparticle self-consistent GW approximation. This approach leads to band gaps which are significantly improved compared to gaps calculated...... on the basis of the local approximation to density functional theory, although generally overestimated by 0.2–0.3 eV in comparison with experimental gap values. Details of the electronic energies and the effective masses including their pressure dependence are compared with available experimental information....... The band gap of InGaN2 is considerably smaller than what would be expected by linear interpolation implying a significant band gap bowing in InGaN alloys....

  14. Vibrational renormalisation of the electronic band gap in hexagonal and cubic ice

    Energy Technology Data Exchange (ETDEWEB)

    Engel, Edgar A., E-mail: eae32@cam.ac.uk; Needs, Richard J. [TCM Group, Cavendish Laboratory, University of Cambridge, J. J. Thomson Avenue, Cambridge CB3 0HE (United Kingdom); Monserrat, Bartomeu [TCM Group, Cavendish Laboratory, University of Cambridge, J. J. Thomson Avenue, Cambridge CB3 0HE (United Kingdom); Department of Physics and Astronomy, Rutgers University, Piscataway, New Jersey 08854-8019 (United States)

    2015-12-28

    Electron-phonon coupling in hexagonal and cubic water ice is studied using first-principles quantum mechanical methods. We consider 29 distinct hexagonal and cubic ice proton-orderings with up to 192 molecules in the simulation cell to account for proton-disorder. We find quantum zero-point vibrational corrections to the minimum electronic band gaps ranging from −1.5 to −1.7 eV, which leads to improved agreement between calculated and experimental band gaps. Anharmonic nuclear vibrations play a negligible role in determining the gaps. Deuterated ice has a smaller band-gap correction at zero-temperature of −1.2 to −1.4 eV. Vibrations reduce the differences between the electronic band gaps of different proton-orderings from around 0.17 eV to less than 0.05 eV, so that the electronic band gaps of hexagonal and cubic ice are almost independent of the proton-ordering when quantum nuclear vibrations are taken into account. The comparatively small reduction in the band gap over the temperature range 0 − 240 K of around 0.1 eV does not depend on the proton ordering, or whether the ice is protiated or deuterated, or hexagonal, or cubic. We explain this in terms of the atomistic origin of the strong electron-phonon coupling in ice.

  15. Itinerant ferromagnetism in the narrow band limit

    CERN Document Server

    Liu, S H

    2000-01-01

    It is shown that in the narrow band, strong interaction limit the paramagnetic state of an itinerant ferromagnet is described by the disordered local moment state. As a result, the Curie temperature is orders of magnitude lower than what is expected from the large exchange splitting of the spin bands. An approximate analysis has also been carried out for the partially ordered state, and the result explains the temperature evolvement of the magnetic contributions to the resistivity and low-energy optical conductivity of CrO sub 2.

  16. Banding of connection standards for distributed generation

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    2006-05-04

    This report presents the views of distributed network operators (DNOs), developers, equipment manufacturers and consultants on the current banding of distributed generation in terms of connection standards and recommendations. The Documents ER G59/1, ER G75/1, ER G83/1 and ETR 113/1 covering recommendations for the connection of embedded generating plant to distribution systems and guidance notes for the protection of embedded generating plant are examined. The way in which the recommendations are applied in practice is investigated. Multiple distribution generator installations, fault ride through, and banding are considered as well as both protection required and maximum generator sizes at respective voltage levels.

  17. Band theory of metals the elements

    CERN Document Server

    Altmann, Simon L

    1970-01-01

    Band Theory of Metals: The Elements focuses on the band theory of solids. The book first discusses revision of quantum mechanics. Topics include Heisenberg's uncertainty principle, normalization, stationary states, wave and group velocities, mean values, and variational method. The text takes a look at the free-electron theory of metals, including heat capacities, density of states, Fermi energy, core and metal electrons, and eigenfunctions in three dimensions. The book also reviews the effects of crystal fields in one dimension. The eigenfunctions of the translations; symmetry operations of t

  18. Proximal iliotibial band syndrome: case report

    Directory of Open Access Journals (Sweden)

    Guilherme Guadagnini Falotico

    2013-08-01

    Full Text Available OBJECTIVE: The overuse injuries in the hip joint occur commonly in sports practitioners and currently due to technical advances in diagnostic imaging, especially magnetic resonance imaging (MRI, are often misdiagnosed. Recently, a group of people were reported, all female, with pain and swelling in the pelvic region.T2-weighted MRI showed increased signal in the enthesis of the iliotibial band (ITB along the lower border of the iliac tubercle. We report a case of a 34 year old woman, non-professional runner, with pain at the iliac crest with no history of trauma and whose MRI was compatible with the proximal iliotibial band syndrome.

  19. Ka-band waveguide rotary joint

    KAUST Repository

    Yevdokymov, Anatoliy

    2013-04-11

    The authors present a design of a waveguide rotary joint operating in Ka-band with central frequency of 33 GHz, which also acts as an antenna mount. The main unit consists of two flanges with a clearance between them; one of the flanges has three circular choke grooves. Utilisation of three choke grooves allows larger operating clearance. Two prototypes of the rotary joint have been manufactured and experimentally studied. The observed loss is from 0.4 to 0.8 dB in 1.5 GHz band.

  20. Radiology of vertical-banded gastroplasty

    International Nuclear Information System (INIS)

    Leekam, R.N.; Deitel, M.; Shankar, L.; Salsberg, B.B.

    1987-01-01

    Vertical banded gastroplasty is the most frequently performed operation for the treatment of morbid obesity. More than 550 such procedures have been done at our hospital over the past 4 years. This presentation describes the postoperative radiographic findings in many of these patients. Normal and abnormal appearances on plain films and on contrast agent-enhanced examinations are discussed. The authors found it useful to divide abnormal findings into three groups: abnormalities of the partition, abnormalities of the banded channel, and ulcers and extragastric leaks

  1. 16O + 16O molecular structures of positive- and negative-parity superdeformed bands in 34S

    Directory of Open Access Journals (Sweden)

    Taniguchi Yasutaka

    2016-01-01

    Full Text Available The structures of excited states in 34S are investigated using the antisymmetrized molecular dynamics and generator coordinate method(GCM. The GCM basis wave functions are calculated via energy variation with a constraint on the quadrupole deformation parameter β. By applying the GCM after parity and angular momentum projections, the coexistence of two positive- and one negative-parity super de formed(SD bands are predicted, and low-lying states and other deformed bands are obtained. The SD bands have structures of 16O + 16O + two valence neutrons in molecular orbitals around the two 16O cores in a cluster picture. The configurations of the two valence neutrons are δ2 and π2 for the positive-parity SD bands and π1δ1 for the negative parity SD band.

  2. Point Defect Calculations in Tungsten

    National Research Council Canada - National Science Library

    Danilowicz, Ronald

    1968-01-01

    .... The vacancy migration energy for tungsten was calculated. The calculated value of 1.73 electron volts, together with experimental data, suggests that vacancies migrate in stage III recovery in tungsten...

  3. EPA's National Stormwater Calculator (Poster)

    Science.gov (United States)

    This poster will demonstrate how EPA's National Stormwater Calculator works. The National Stormwater Calculator (SWC) estimates the amount of stormwater runoff generated from a site under different development and control scenarios over a long period of historical rainfall. The a...

  4. Crystal structure and energy band and optical properties of phosphate Sr3P4O13

    International Nuclear Information System (INIS)

    Zhang, Y.-C.; Cheng, W.-D.; Wu, D.-S.; Zhang, H.; Chen, D.-G.; Gong, Y.-J.; Kan, Z.-G.

    2004-01-01

    A single crystal of the compound Sr 3 P 4 O 13 has been found and the crystal structure has been characterized by means of single crystal X-ray diffraction analysis. The compound crystallizes in triclinic system and belongs to space group P1-bar. It builds up from SrO 7 polyhedra and P 4 O 13 -6 anions and has a layered structure, and the Sr atoms are located in the interlayer space. The absorption and luminescence spectrum of Sr 3 P 4 O 13 microcrystals have been measured. The calculated results of crystal energy band structure by the DFT show that the solid state of Sr 3 P 4 O 13 is an isolator with direct band gap. The calculated total and partial density of states indicate that the top valence bands are contributions from P 3p and O 2p states and low conduction bands mostly originate from Sr atomic states. The calculated optical response functions expect that the Sr 3 P 4 O 13 is a low refractive index, and it is possible that the Sr 3 P 4 O 13 is used to make transparent material between the UV and FR light zone

  5. Propionaldehyde infrared cross-sections and band strengths

    International Nuclear Information System (INIS)

    Köroğlu, Batikan; Loparo, Zachary; Nath, Janardan; Peale, Robert E.; Vasu, Subith S.

    2015-01-01

    The use of oxygenated biofuels reduces the greenhouse gas emissions; however, they also result in increased toxic aldehyde by-products, mainly formaldehyde, acetaldehyde, acrolein, and propionaldehyde. These aldehydes are carcinogenic and/or toxic and therefore it is important to understand their formation and destruction pathways in combustion and atmospheric systems. Accurate information about their infrared cross-sections and integrated strengths are crucially needed for development of quantitative detection schemes and modeling tools. Critical to the development of such diagnostics are accurate characterization of the absorption features of these species. In this study, the gas phase infrared spectra of propionaldehyde (also called propanal, CH 3 –CH 2 –CHO), a saturated three carbon aldehyde found in the exhaust emissions of biodiesel or diesel fuels, was studied using high resolution Fourier Transform Infrared (FTIR) spectroscopy over the wavenumber range of 750−3300 cm −1 and at room temperature 295 K. The absorption cross sections of propionaldehyde were recorded at resolutions of 0.08 and 0.096 cm −1 and at seven different pressures (4−33 Torr). The calculated band-strengths were reported and the integrated band intensity results were compared with values taken from the Pacific Northwest National Laboratory (PNNL) database (showing less than 2% discrepancy). The peak positions of the 19 different vibrational bands of propionaldehyde were also compared with previous studies taken at a lower resolution of 1 cm −1 . To the best of our knowledge, the current FTIR measurements provide the first highest resolution infrared cross section data for propionaldehyde. - Highlights: • High resolution IR spectra of propionaldehyde were measured by FTIR spectrometer. • The discrepancy between the present study and PNNL database was less than 2%. • The fundamental vibrational frequencies were reported at high resolution. • The rovibrational Q

  6. Propionaldehyde infrared cross-sections and band strengths

    Science.gov (United States)

    Köroğlu, Batikan; Loparo, Zachary; Nath, Janardan; Peale, Robert E.; Vasu, Subith S.

    2015-02-01

    The use of oxygenated biofuels reduces the greenhouse gas emissions; however, they also result in increased toxic aldehyde by-products, mainly formaldehyde, acetaldehyde, acrolein, and propionaldehyde. These aldehydes are carcinogenic and/or toxic and therefore it is important to understand their formation and destruction pathways in combustion and atmospheric systems. Accurate information about their infrared cross-sections and integrated strengths are crucially needed for development of quantitative detection schemes and modeling tools. Critical to the development of such diagnostics are accurate characterization of the absorption features of these species. In this study, the gas phase infrared spectra of propionaldehyde (also called propanal, CH3-CH2-CHO), a saturated three carbon aldehyde found in the exhaust emissions of biodiesel or diesel fuels, was studied using high resolution Fourier Transform Infrared (FTIR) spectroscopy over the wavenumber range of 750-3300 cm-1 and at room temperature 295 K. The absorption cross sections of propionaldehyde were recorded at resolutions of 0.08 and 0.096 cm-1 and at seven different pressures (4-33 Torr). The calculated band-strengths were reported and the integrated band intensity results were compared with values taken from the Pacific Northwest National Laboratory (PNNL) database (showing less than 2% discrepancy). The peak positions of the 19 different vibrational bands of propionaldehyde were also compared with previous studies taken at a lower resolution of 1 cm-1. To the best of our knowledge, the current FTIR measurements provide the first highest resolution infrared cross section data for propionaldehyde.

  7. ANALISIS TIPOGRAFI PADA LOGOTYPE BAND FORGOTTEN

    Directory of Open Access Journals (Sweden)

    Atang Riyan Isnandar

    2016-12-01

    Full Text Available Abstrak Forgotten merupakan band asal kota Bandung yang beraliran death metal. Band ini telah memiliki beberapa album yang cukup sukses. Salah satu faktor yang turut berperan penting dalam album-album Forgotten adalah desain sampul album. Sampul album merupakan identitas dan pesan dari musik yang dibawakan oleh Forgotten. Dalam sampul album, terdapat salah satu elemen visual yaitu Tipografi. Salah satu peran tipografi dalam sampul album Forgotten adalah sebagai logotype dari band. Yang menarik, dari lima album yang telah dirilis Forgotten yaitu “Future Syndrome” (1997, “Obsesi Mati” (2000, “Tuhan Telah Mati” (2001, “Tiga Angka Enam” (2003 dan “Laras Perlaya” (2011 adalah tampilan logotype band yang selalu berbeda. Perubahan logotype Forgotten disebabkan oleh beberapa faktor seperti adanya perubahan selera, transformasi musik dan pergantian personil yang dialami oleh band Forgotten. Perubahan ini berakibat pada munculnya kesan visual yang berbeda-beda dari masing-masing logotype di setiap sampul albumnya. Apalagi logotype band dengan genre death metal memiliki kecendrungan yang unik, dekoratif, bahkan sulit untuk dibaca. Oleh karena itu untuk mengetahui kesan visual yang dimunculkan oleh setiap logotype akan dilakukan penelitian dengan pendekatan tipografi. Tujuan dari penelitian ini adalah selain untuk mengetahui perubahan logotype dari kelima sampul album yang telah dirilis oleh Forgotten juga ingin mengetahui kesan visual terhadap tipografi terkait dengan prinsip kejelasan (legibility, keterbacaan (readability dan kemampuannya untuk dilihat pada jarak tertentu (visibility. Kata Kunci: Sampul Album, Tipografi, Logotype, Forgotten Abstract Forgotten is a band from Bandung, the death metal genre. The band has had some fairly successful album. One of important factor in albums Forgotten is the album cover design. The album cover are the identity and the message of the music performed by the Forgotten. In the cover of the album

  8. A Cost Benefit Analysis of the Navy Flight Demonstration Team and the U.S. Navy Band

    Science.gov (United States)

    2012-06-01

    calculated by using a percentage of consumer spending at Blue Angels’ airshows. The Blue Angels currently have 16 jets: four single-seat F/A-18 ‘A...determine goodwill, 20% of consumer spending was used to determine consumer surplus. 2. U.S. Navy Band The Navy Band personnel retirement package is...The historical data that we used in determining the Consumer Spending at Blue Angels’ events is derived from the 2009 Northeastern Recreation

  9. MCNP and OMEGA criticality calculations

    International Nuclear Information System (INIS)

    Seifert, E.

    1998-04-01

    The reliability of OMEGA criticality calculations is shown by a comparison with calculations by the validated and widely used Monte Carlo code MCNP. The criticality of 16 assemblies with uranium as fissionable is calculated with the codes MCNP (Version 4A, ENDF/B-V cross sections), MCNP (Version 4B, ENDF/B-VI cross sections), and OMEGA. Identical calculation models are used for the three codes. The results are compared mutually and with the experimental criticality of the assemblies. (orig.)

  10. High magnetic fields in couplers of x-band acceleratingstructures

    CERN Document Server

    Dolgashev, V A

    2003-01-01

    Recent high power tests of x-band accelerating structures at SLAC have shown that Coupler models were matched with an automated procedure that uses the commercial To reduce the high magnetic fields new couplers were designed. These couplers and typical results for couplers with sharp and rounded irises are discussed in code HFSS. This matching procedure is based on calculation of reflection from have 3 mm radius waveguide-to-coupler-cell iris and maximum magnetic field below is consistent with a model of pulsed heating due to high magnetic fields. The magnetic fields, 3D electrodynamics models of the couplers were built and matched. matching, the magnetic and electric fields in the couplers were calculated for typical observed damage is located in the region of high magnetic fields. To calculate these on sharp (approx 80 micron radius) edges of the waveguide-to-coupler-cell irises. For operation parameters. Highest magnetic fields on the order of 1 MA/m were found some input couplers, electric fields on these...

  11. Complete flexural vibration band gaps in membrane-like lattice structures

    International Nuclear Information System (INIS)

    Yu Dianlong; Liu Yaozong; Qiu Jing; Wang Gang; Zhao Honggang

    2006-01-01

    The propagation of flexural vibration in the periodical membrane-like lattice structure is studied. The band structure calculated with the plane wave expansion method indicates the existence of complete gaps. The frequency response function of a finite periodic structure is simulated with finite element method. Frequency ranges with vibration attenuation are in good agreement with the gaps found in the band structure. Much larger attenuations are found in the complete gaps comparing to those directional ones. The existence of complete flexural vibration gaps in such a lattice structure provides a new idea for vibration control of thin plates

  12. Mirror Symmetry Up to the Band Termination in 49Mn and 49Cr

    International Nuclear Information System (INIS)

    OLeary, C.D.; Bentley, M.A.; Appelbe, D.E.; Cullen, D.M.; Ertuerk, S.; Bark, R.A.; Maj, A.; Saitoh, T.

    1997-01-01

    High-spin states have been investigated in the mirror pair nuclei 49 Cr (Z=24, N=25) and 49 Mn (Z=25, N=24). Mirror symmetry up to the band termination at about 10.7MeV has been established. A comparison of the corresponding energy levels of the pair shows, for the first time, that the Coulomb energy difference approaches zero as the band termination is approached. This is explained intuitively in terms of a pure f 7/2 shell framework. For 49 Cr, excellent agreement is found between the data and recent full pf-shell calculations. copyright 1997 The American Physical Society

  13. Theoretical modelling of intermediate band solar cell materials based on metal-doped chalcopyrite compounds

    Energy Technology Data Exchange (ETDEWEB)

    Palacios, P. [Instituto de Energia Solar and Dpt. de Tecnologias Especiales, ETSI de Telecomunicacion, UPM, Ciudad Universitaria s/n, 28040 Madrid (Spain)]. E-mail: pablop@etsit.upm.es; Sanchez, K. [Instituto de Energia Solar and Dpt. de Tecnologias Especiales, ETSI de Telecomunicacion, UPM, Ciudad Universitaria s/n, 28040 Madrid (Spain); Conesa, J.C. [Instituto de Catalisis y Petroleoquimica, CSIC, Marie Curie 2, Cantoblanco, 28049 Madrid (Spain); Fernandez, J.J. [Dpt. de Fisica Fundamental, Universidad Nacional de Educacion a Distancia, 28080, Madrid (Spain); Wahnon, P. [Instituto de Energia Solar and Dpt. de Tecnologias Especiales, ETSI de Telecomunicacion, UPM, Ciudad Universitaria s/n, 28040 Madrid (Spain)

    2007-05-31

    Electronic structure calculations are carried out for CuGaS{sub 2} partially substituted with Ti, V, Cr or Mn to ascertain if some of these systems could provide an intermediate band material able to give a high efficiency photovoltaic cell. Trends in electronic level positions are analyzed and more accurate advanced theory levels (exact exchange or Hubbard-type methods) are used in some cases. The Ti-substituted system seems more likely to yield an intermediate band material with the desired properties, and furthermore seems realizable from the thermodynamic point of view, while those with Cr and Mn might give half-metal structures with applications in spintronics.

  14. Renovation and Strengthening of Wooden Beams With CFRP Bands Including the Rheological Effects

    Directory of Open Access Journals (Sweden)

    Kula Krzysztof

    2016-09-01

    Full Text Available The paper presents a work analysis of wooden beams reinforced with glued composite bands from the top and resin inclusions, taking into account the rheology of materials. The paper presents numerical model of the multimaterial beam work including rheological phenomena described by linear equations of viscoelasticity. For the construction of this model one used MES SIMULIA ABAQUS environment in which were prepared its own procedures containing rheological models. The calculation results were compared with the literature data. One has done an analysis of the advisability of the use of CFRP reinforcements bands in terms of rheological phenomena.

  15. Transient anisotropic magnetic field calculation

    International Nuclear Information System (INIS)

    Jesenik, Marko; Gorican, Viktor; Trlep, Mladen; Hamler, Anton; Stumberger, Bojan

    2006-01-01

    For anisotropic magnetic material, nonlinear magnetic characteristics of the material are described with magnetization curves for different magnetization directions. The paper presents transient finite element calculation of the magnetic field in the anisotropic magnetic material based on the measured magnetization curves for different magnetization directions. For the verification of the calculation method some results of the calculation are compared with the measurement

  16. Bushland, Texas Reference ET Calculator

    Science.gov (United States)

    The Bushland Reference Evapotranspiration (ET) Calculator was developed at the USDA-ARS Conservation and Production Research Laboratory, Bushland, Texas, for calculating grass and alfalfa reference ET. It uses the ASCE Standardized Reference ET Equation for calculating reference ET at hourly and dai...

  17. Band gap engineering and optical properties of tungsten trioxide

    Science.gov (United States)

    Ping, Yuan; Li, Yan; Rocca, Dario; Gygi, Francois; Galli, Giulia

    2012-02-01

    Tungsten trioxide (WO3) is a good photoanode material for water oxidation but it is not an efficient absorber of sunlight because of its large band gap (2.6 eV). Recently, stable clathrates of WO3 with interstitial N2 molecules were synthesized [1], which are isostructural to monoclinic WO3 but have a substantially smaller bang gap, 1.8 eV. We have studied the structural, electronic, an vibrational properties of N2-WO3 clathrates using ab-initio calculations and analyzed the physical origin of their gap reduction. We also studied the effect of atomic dopants, in particular rare gases. Substantial band gap reduction has been observed, especially in the case of doping with Xe, due to both electronic and structural effects. Absorption spectra have been computed by solving the Bethe-Salpeter Equation [2] to gain a thourough insight into the optical properties of pure and doped tungsten trioxide. [1] Q. Mi, Y. Ping, Y. Li., B.S. Brunschwig, G. Galli, H B. Gray, N S. Lewis (preprint) [2]D. Rocca, D. Lu and G. Galli, J. Chem. Phys. 133, 164109 (2010)

  18. ΔI = 2 Nuclear Staggering in Superdeformed Rotational Bands

    Directory of Open Access Journals (Sweden)

    Okasha M. D.

    2014-01-01

    Full Text Available A four parameters model including collective rotational en ergies to fourth order is ap- plied to reproduce the ∆ I = 2 staggering in transition energies in four selected super deformed rotational bands, namely, 148 Gd (SD6, 194 Hg (SD1, SD2, SD3. The model parameters and the spin of the bandhead have been extracted a ssuming various val- ues to the lowest spin of the bandhead at nearest integer, in o rder to obtain a minimum root mean square deviation between calculated and the exper imental transition energies. This allows us to suggest the spin values for the energy level s which are experimentally unknown. For each band a staggering parameter represent the deviation of the transition energies from a smooth reference has been determined by calc ulating the fourth order derivative of the transition energies at a given spin. The st aggering parameter contains five consecutive transition energies which is denoted here a s the five-point formula. In order to get information about the dynamical moment of ine rtia, the two point for- mula which contains only two consecutive transition energi es has been also considered. The dynamical moment of inertia decreasing with increasing rotational frequency for A ∼ 150, while increasing for A ∼ 190 mass regions.

  19. EEG Cortical Connectivity Analysis of Working Memory Reveals Topological Reorganization in Theta and Alpha Bands

    Directory of Open Access Journals (Sweden)

    Zhongxiang Dai

    2017-05-01

    Full Text Available Numerous studies have revealed various working memory (WM-related brain activities that originate from various cortical regions and oscillate at different frequencies. However, multi-frequency band analysis of the brain network in WM in the cortical space remains largely unexplored. In this study, we employed a graph theoretical framework to characterize the topological properties of the brain functional network in the theta and alpha frequency bands during WM tasks. Twenty-eight subjects performed visual n-back tasks at two difficulty levels, i.e., 0-back (control task and 2-back (WM task. After preprocessing, Electroencephalogram (EEG signals were projected into the source space and 80 cortical brain regions were selected for further analysis. Subsequently, the theta- and alpha-band networks were constructed by calculating the Pearson correlation coefficients between the power series (obtained by concatenating the power values of all epochs in each session of all pairs of brain regions. Graph theoretical approaches were then employed to estimate the topological properties of the brain networks at different WM tasks. We found higher functional integration in the theta band and lower functional segregation in the alpha band in the WM task compared with the control task. Moreover, compared to the 0-back task, altered regional centrality was revealed in the 2-back task in various brain regions that mainly resided in the frontal, temporal and occipital lobes, with distinct presentations in the theta and alpha bands. In addition, significant negative correlations were found between the reaction time with the average path length of the theta-band network and the local clustering of the alpha-band network, which demonstrates the potential for using the brain network metrics as biomarkers for predicting the task performance during WM tasks.

  20. Performance characteristics of a perforated shadow band under clear sky conditions

    Energy Technology Data Exchange (ETDEWEB)

    Brooks, Michael J. [School of Mechanical Engineering, University of KwaZulu-Natal, Durban (South Africa)

    2010-12-15

    A perforated, non-rotating shadow band is described for separating global solar irradiance into its diffuse and direct normal components using a single pyranometer. Whereas shadow bands are normally solid so as to occult the sensor of a pyranometer throughout the day, the proposed band has apertures cut from its circumference to intermittently expose the instrument sensor at preset intervals. Under clear sky conditions the device produces a saw tooth waveform of irradiance data from which it is possible to reconstruct separate global and diffuse curves. The direct normal irradiance may then be calculated giving a complete breakdown of the irradiance curves without need of a second instrument or rotating shadow band. This paper describes the principle of operation of the band and gives a mathematical model of its shading mask based on the results of an optical ray tracing study. An algorithm for processing the data from the perforated band system is described and evaluated. In an extended trial conducted at NREL's Solar Radiation Research Laboratory, the band coupled with a thermally corrected Eppley PSP produced independent curves for diffuse, global and direct normal irradiance with low mean bias errors of 5.6 W/m{sup 2}, 0.3 W/m{sup 2} and -2.6 W/m{sup 2} respectively, relative to collocated reference instruments. Random uncertainties were 9.7 W/m{sup 2} (diffuse), 17.3 W/m{sup 2} (global) and 19.0 W/m{sup 2} (direct). When the data processing algorithm was modified to include the ray trace model of sensor exposure, uncertainties increased only marginally, confirming the effectiveness of the model. Deployment of the perforated band system can potentially increase the accuracy of data from ground stations in predominantly sunny areas where instrumentation is limited to a single pyranometer. (author)