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Sample records for hueckel band calculations

  1. First-principles electronic-band calculations on organic conductors

    International Nuclear Information System (INIS)

    Predicting electronic-band structures is a key issue in understanding the properties of materials or in materials design. In this review article, application examples of first-principles calculations, which are not based on adjustable empirical parameters, to study electronic structures of organic conductors are described. (topical review)

  2. Four-band Hamiltonian for fast calculations in intermediate-band solar cells

    Science.gov (United States)

    Luque, Antonio; Panchak, Aleksandr; Vlasov, Alexey; Martí, Antonio; Andreev, Viacheslav

    2016-02-01

    The 8-dimensional Luttinger-Kohn-Pikus-Bir Hamiltonian matrix may be made up of four 4-dimensional blocks. A 4-band Hamiltonian is presented, obtained from making the non-diagonal blocks zero. The parameters of the new Hamiltonian are adjusted to fit the calculated effective masses and strained QD bandgap with the measured ones. The 4-dimensional Hamiltonian thus obtained agrees well with measured quantum efficiency of a quantum dot intermediate band solar cell and the full absorption spectrum can be calculated in about two hours using Mathematica© and a notebook. This is a hundred times faster than with the commonly-used 8-band Hamiltonian and is considered suitable for helping design engineers in the development of nanostructured solar cells.

  3. The calculation of band gap energy in zinc oxide films

    International Nuclear Information System (INIS)

    We investigated the optical properties of undoped zinc oxide thin films as the n-type semiconductor; the thin films were deposited at different precursor molarities by ultrasonic spray and spray pyrolysis techniques. The thin films were deposited at different substrate temperatures ranging between 200 and 500 °C. In this paper, we present a new approach to control the optical gap energy of ZnO thin films by concentration of the ZnO solution and substrate temperatures from experimental data, which were published in international journals. The model proposed to calculate the band gap energy with the Urbach energy was investigated. The relation between the experimental data and theoretical calculation suggests that the band gap energies are predominantly estimated by the Urbach energies, film transparency, and concentration of the ZnO solution and substrate temperatures. The measurements by these proposal models are in qualitative agreements with the experimental data; the correlation coefficient values were varied in the range 0.96–0.99999, indicating high quality representation of data based on Equation (2), so that the relative errors of all calculation are smaller than 4%. Thus, one can suppose that the undoped ZnO thin films are chemically purer and have many fewer defects and less disorder owing to an almost complete chemical decomposition and contained higher optical band gap energy. (semiconductor materials)

  4. Relativistic Band Calculation and the Optical Properties of Gold

    DEFF Research Database (Denmark)

    Christensen, N Egede; Seraphin, B. O.

    1971-01-01

    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. 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...

  5. One approach to adiabatic population transfer by Hueckel molecular orbital theory

    International Nuclear Information System (INIS)

    To achieve the selective population transfer to the specific excited state of molecules, the delayed-pulse method developed in the three-level system is more attractive and effective than the ordinary ?-pulses method. However, two pulses in this adiabatic method are in a counterintuitive order and are significantly overlapped, so that it is very difficult to understand the physical meanings of the dynamical process. Here the authors develop the effective method to understand the adiabatic processes in a pictorial and easy way by using the concept of the Hueckel molecular orbital theory. Then the authors investigate the complete population transfer in the four-level system in detail

  6. Band gap calculations with Becke-Johnson exchange potential

    International Nuclear Information System (INIS)

    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

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

    International Nuclear Information System (INIS)

    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

  8. Energy bands in graphene: Comparison between the tight-binding model and {\\it ab initio} calculations

    OpenAIRE

    Kogan, E; Nazarov, V. U.; Silkin, V. M.; Kaveh, M

    2013-01-01

    We compare the classification of the electron bands in graphene, obtained by group theory algebra in the framework of tight-binding model (TBM), with that calculated in the density-functional theory (DFT) framework. Identification in the DFT band-structure of all eight energy bands (four valence and four conduction bands) corresponding to the TBM-derived energy bands is performed and corresponding analysis is presented. The four occupied (three $\\sigma$- and one $\\pi$-like) and three unoccupi...

  9. Energy bands in graphene: Comparison between the tight-binding model and ab initio calculations

    Science.gov (United States)

    Kogan, E.; Nazarov, V. U.; Silkin, V. M.; Kaveh, M.

    2014-04-01

    We compare the classification of the electron bands in graphene, obtained by group theory algebra in the framework of a tight-binding model (TBM), with that calculated in a density-functional-theory (DFT) framework. Identification in the DFT band structure of all eight energy bands (four valence and four conduction bands) corresponding to the TBM-derived energy bands is performed and the corresponding analysis is presented. The four occupied (three ?-like and one ?-like) and three unoccupied (two ?-like and one ?-like) bands given by the DFT closely correspond to those predicted by the TBM, both by their symmetry and their dispersion law. However, the two lowest lying at the ?-point unoccupied bands (one of them of a ?-like type and the other of a ?-like one), are not of the TBM type. According to both their symmetry and the electron density these bands are plane waves orthogonal to the TBM valence bands; dispersion of these states can be determined unambiguously up to the Brillouin zone borders. On the other hand, the fourth unoccupied band given by the TBM can be identified among those given by the DFT band calculations; it is situated rather high with respect to energy. The interaction of this band with the free-electron states is so strong that it exists only in part of the k space.

  10. Self-Consistent Calculation of the correct Band-Gap and Low Energy Conduction Bands in Gallium-Nitride

    Science.gov (United States)

    Zhao, G. L.; Bagayoko, D.; Fan, J. D.

    1998-03-01

    The III-V nitrides are viewed as new semiconductors for optoelectronic applications in the blue and UV wavelengths and, more recently, as high-power, high-temperature electronic devices. However, a reliable prediction of the band gap and the low energy conduction bands had, until now, remained a problem in ab initio computations. A spurious effect of the variational procedure and of basis sets is shown to be a source of this problem. We present first principle computational steps that avoid this effect. We applied our new approach to calculate the electronic structure of III-V gallium-nitride using a local density approximation (LDA) for the exchange-correlation potential. Our calculated electronic structure and band gap, for an optimum basis set, agree qualitatively and quantitatively with experiment. *Work supported in part by funding from the Department of the Navy, Office of Naval Research (ONR), and from the Physics Graduate Program at Southern University and A & M College.

  11. BoltzTraP. A Code for Calculating Band-structure Dependent Quantities

    Energy Technology Data Exchange (ETDEWEB)

    Madsen, Georg K [University of Aarhus, Denmark; Singh, David J [ORNL

    2006-01-01

    A program for calculating the semi-classic transport coefficients is described. It is based on a smoothed Fourier interpolation of the bands. From this analytical representation we calculate the derivatives necessary for the transport distributions. The method is compared to earlier calculations, which in principle should be exact within Boltzmann theory, and a very convincing agreement is found.

  12. BoltzTraP. A code for calculating band-structure dependent quantities

    OpenAIRE

    Madsen, Georg K. H.; Singh, David J.

    2006-01-01

    A program for calculating the semi-classic transport coefficients is described. It is based on a smoothed Fourier interpolation of the bands. From this analytical representation we calculate the derivatives necessary for the transport distributions. The method is compared to earlier calculations, which in principle should be exact within Boltzmann theory, and a very convincing agreement is found.

  13. 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

    The electronic energy-band structure of tungsten has been calculated by means of the relativistic-augmented-plane-wave method. A series of mutually related potentials are constructed by varying the electronic configuration and the amount of Slater exchange included. The best band structure is obt...

  14. Perturbation method for calculation of narrow-band impedance and trapped modes

    International Nuclear Information System (INIS)

    An iterative method for calculation of the narrow-band impedance is described for a system with a small variation in boundary conditions, so that the variation can be considered as a perturbation. The results are compared with numeric calculations. The method is used to relate the origin of the trapped modes with the degeneracy of the spectrum of an unperturbed system. The method also can be applied to transverse impedance calculations. 6 refs., 6 figs., 1 tab

  15. Self-consistent field variational cellular method as applied to the band structure calculation of sodium

    International Nuclear Information System (INIS)

    The band structure of metallic sodium is calculated, using for the first time the self-consistent field variational cellular method. In order to implement the self-consistency in the variational cellular theory, the crystal electronic charge density was calculated within the muffin-tin approximation. The comparison between our results and those derived from other calculations leads to the conclusion that the proposed self-consistent version of the variational cellular method is fast and accurate. (author)

  16. Full Band Structure Calculation of Two-photon Indirect Absorption in Bulk Silicon

    OpenAIRE

    Cheng, J. L.; Rioux, J.; Sipe, J. E.

    2010-01-01

    Degenerate two-photon indirect absorption in silicon is an important limiting effect on the use of silicon structures for all-optical information processing at telecommunication wavelengths. We perform a full band structure calculation to investigate two-photon indirect absorption in bulk silicon, using a pseudopotential description of the energy bands and an adiabatic bond charge model to describe phonon dispersion and polarization. Our results agree well with some recent experimental result...

  17. Definition of two band parameters for use in photon transport calculations

    Energy Technology Data Exchange (ETDEWEB)

    Cullen, D.E.

    1978-04-01

    The multigroup photon diffusion equations are derived from the Boltzmann equation. Limitations and assumptions imposed by the diffusion equation are thus apparent. In addition, this approach serves to define all of the required diffusion parameters in terms of cross sections; the relationship to the multi-band parameters used in neutron transport calculations can thus be clearly established. All required two-band parameters are defined in terms of Planckian and Rosseland mean values. (RWR)

  18. Emergence of rotational bands in ab initio no-core configuration interaction calculations

    CERN Document Server

    Caprio, M A; Vary, J P; Smith, R

    2015-01-01

    Rotational bands have been observed to emerge in ab initio no-core configuration interaction (NCCI) calculations for p-shell nuclei, as evidenced by rotational patterns for excitation energies, electromagnetic moments, and electromagnetic transitions. We investigate the ab initio emergence of nuclear rotation in the Be isotopes, focusing on 9Be for illustration, and make use of basis extrapolation methods to obtain ab initio predictions of rotational band parameters for comparison with experiment. We find robust signatures for rotational motion, which reproduce both qualitative and quantitative features of the experimentally observed bands.

  19. Model calculation of oscillatory magnetic breakdown in metals with multiply degenerate bands

    Science.gov (United States)

    Thalmeier, P.; Falicov, L. M.

    1981-03-01

    We present a model calculation of the oscillatory magnetoresistance in a metal with three degenerate bands. We have in mind the example of body-centered cubic iron where, in the neighborhood of the H point of the Brillouin zone, three bands have multiple intersections and contacts. For magnetic fields along the [011] direction, the Fermi surface in the vicinity of H exhibits a complicated three-band interferometer which leads to complex oscillations in the magnetoresistance. A Fourier analysis of this magnetoresistance reveals that frequencies corresponding to split-beam interference, closed-orbit interference, and mixed type are all present with comparable strength. The connection to the experimental situation is discussed.

  20. Gain Calculation in a Quantum Well Laser Simulator Using an Eight Band k.p Model

    OpenAIRE

    F. Oyafuso; P. von Allmen; M. Grupen; Hess, K.

    1998-01-01

    Effects of non-parabolicity and band-warping of the energy dispersion are entered in a quantum well laser simulator (MINILASE-II), which self-consistently solves Schödinger's equation, Poisson's equation, the drift diffusion equations, and the photon rate equations. An eight band k.p model is used to determine the electronic band structure for a strained-layer In.2Ga.8As/Al.1Ga.9As system. The k.p calculation is performed independently of the laser simulator, and exported to MINILASE-II in th...

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

    International Nuclear Information System (INIS)

    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 ?sub(25') and X3 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)

  2. Hybrid functional band gap calculation of SnO6 containing perovskites and their derived structures

    International Nuclear Information System (INIS)

    We have studied the properties of SnO6 octahedra-containing perovskites and their derived structures using ab initio calculations with different density functionals. In order to predict the correct band gap of the materials, we have used B3LYP hybrid density functional, and the results of B3LYP were compared with those obtained using the local density approximation and generalized gradient approximation data. The calculations have been conducted for the orthorhombic ground state of the SnO6 containing perovskites. We also have expended the hybrid density functional calculation to the ASnO3/A'SnO3 system with different cation orderings. We propose an empirical relationship between the tolerance factor and the band gap of SnO6 containing oxide materials based on first principles calculation. - Graphical abstract: (a) Structure of ASnO3 for orthorhombic ground state. The green ball is A (Ba, Sr, Ca) cation and the small (red) ball on edge is oxygen. SnO6 octahedrons are plotted as polyhedron. (b) Band gap of ASnO3 as a function of the tolerance factor for different density functionals. The experimental values of the band gap are marked as green pentagons. (c) ASnO3/A'SnO3 superlattices with two types cation arrangement: [001] layered structure and [111] rocksalt structure, respectively. (d) B3LYP hybrid functional band gaps of ASnO3, [001] ordered superlattices, and [111] ordered superlattices of ASnO3/A'SnO3 as a function of the effective tolerance factor. Note the empirical linear relationship between the band gap and effective tolerance factor. - Highlights: • We report the hybrid functional band gap calculation of ASnO3 and ASnO3/A'SnO3. • The band gap of ASnO3 using B3LYP functional reproduces the experimental value. • We propose the linear relationship between the tolerance factor and the band gap

  3. XPS valence band spectra and theoretical calculations for investigations on thiogermanate and thiosilicate glasses

    International Nuclear Information System (INIS)

    This paper reports on investigations of thiogermanate and thiosilicate crystals and glasses by means of XPS valence band spectra and theoretical calculations (FLAPW method). The calculations were achieved on three crystallized phases GeS2, Na2GeS3 and SiS2 and valence band spectra (visualization of the occupied electronic density of states) were precisely interpreted through modulated density of states and charge density maps. This information was used to go further in the structural investigations of some thiogermanate and thiosilicate glasses. In sodium thiogermanates, an increase in Ge-Ge bonds was revealed as the modifier content (Na2S) increases. In thiosilicates, the evolution of the valence spectra according to the nature of the alkaline atoms (Li, Na) has been interpreted as changes in the local connectivity of units (edge or corner sharing tetrahedra). This study exhibits the potentialities of valence band spectra to provide information on glassy systems

  4. Tunneling through a semiconducting spacer: complex band predictions vs. thin film calculations

    International Nuclear Information System (INIS)

    Using a simple tight-binding model, we compare the limitations of the tunneling predictions coming out of the complex band structure of a semiconductor with the output of thin film calculations done for the same semiconducting spacer but considering it to be of finite width, and sandwiched by metallic electrodes. The comparison is made as a function of spacer width and interfacial roughness

  5. Density of states calculations of small diameter single graphene sheets

    Energy Technology Data Exchange (ETDEWEB)

    Gerouki, A.; Goldner, M.A.; Goldner, R.B.; Haas, T.E.; Liu, T.Y.; Slaven, S. [Tufts Univ., Medford, MA (United States). Electro-Optics Technology Center

    1996-11-01

    The densities of states for the {pi}-band of single graphene sheets with small diameters were calculated by employing a linear combination of atomic orbital approach using as the basis set the carbon p{sub z} atomic orbitals together with a modified Hueckel approximation wherein the overlap integrals out to the fourth nearest neighbors set were included. These densities of states were used to predict the voltage of lithiated carbon vs. lithium metal, an important characteristic for disordered carbon used as the negative electrode in rechargeable lithium-ion batteries. Calculations were made for isolated single graphene sheets, C{sub n}, with n = 24, 54, 96, 150, and 216. The results suggested that the lowest voltage should occur for lithiated carbon electrodes composed of single graphene sheets with the smallest diameter ({approx} 0.7 nm for C{sub 24}).

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

    International Nuclear Information System (INIS)

    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)

  7. Inverse dispersion method for calculation of complex photonic band diagram and PT symmetry

    Science.gov (United States)

    Rybin, Mikhail V.; Limonov, Mikhail F.

    2016-04-01

    We suggest an inverse dispersion method for calculating a photonic band diagram for materials with arbitrary frequency-dependent dielectric functions. The method is able to calculate the complex wave vector for a given frequency by solving the eigenvalue problem with a non-Hermitian operator. The analogy with PT -symmetric Hamiltonians reveals that the operator corresponds to the momentum as a physical quantity, and the singularities at the band edges are related to the branch points and responses for the features on the band edges. The method is realized using a plane wave expansion technique for a two-dimensional periodic structure in the case of TE and TM polarizations. We illustrate the applicability of the method by the calculation of the photonic band diagrams of an infinite two-dimensional square lattice composed of dielectric cylinders using the measured frequency-dependent dielectric functions of different materials (amorphous hydrogenated carbon, silicon, and chalcogenide glass). We show that the method allows one to distinguish unambiguously between Bragg and Mie gaps in the spectra.

  8. Full band structure calculation of two-photon indirect absorption in bulk silicon

    International Nuclear Information System (INIS)

    Degenerate two-photon indirect absorption in silicon is an important limiting effect on the use of silicon structures for all-optical information processing at telecommunication wavelengths. We perform a full band structure calculation to investigate two-photon indirect absorption in bulk silicon, using a pseudopotential description of the energy bands and an adiabatic bond charge model to describe phonon dispersion and polarization. Our results agree well with some recent experimental results. The transverse acoustic/optical phonon-assisted processes dominate.

  9. BoltzTraP. A code for calculating band-structure dependent quantities

    Science.gov (United States)

    Madsen, Georg K. H.; Singh, David J.

    2006-07-01

    A program for calculating the semi-classic transport coefficients is described. It is based on a smoothed Fourier interpolation of the bands. From this analytical representation we calculate the derivatives necessary for the transport distributions. The method is compared to earlier calculations, which in principle should be exact within Boltzmann theory, and a very convincing agreement is found. Program summaryTitle of program:BoltzTraP Catalogue identifier:ADXU_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADXU_v1_0 Program obtainable from: CPC Program Library, Queen's University of Belfast, N. Ireland Licensing provisions:none Programming language used:Fortran 90 Computer:The program should work on any system with a F90 compiler. The code has been tested with the Intel Fortran compiler Operating system:Unix/Linux RAM:bytes up to 2 GB for low symmetry, small unit cell structures No. of lines in distributed program, including test data, etc.:1 534 213 No. of bytes in distributed program, including test data, etc.:27 473 227 Distribution format:tar.gz External routines:The LaPack and Blas libraries are needed Nature of problem:Analytic expansion of energy-bands. Calculation of semi-classic integrals. Solution method:Smoothed Fourier expansion of bands. Running time:Up to 3 hours for low symmetry, small unit cell structures.

  10. CdSe/CdTe interface band gaps and band offsets calculated using spin-orbit and self-energy corrections

    Energy Technology Data Exchange (ETDEWEB)

    Ribeiro, M. [Centro de Pesquisas Avancadas Wernher von Braun, Av. Alice de Castro P.N. Mattosinho 301, CEP 13098-392 Campinas, SP (Brazil); Ferreira, L.G. [Departamento de Fisica dos Materiais e Mecanica, Instituto de Fisica, Universidade de Sao Paulo, 05315-970 Sao Paulo, SP (Brazil); Fonseca, L.R.C. [Center for Semiconductor Components, State University of Campinas, R. Pandia Calogeras 90, 13083-870 Campinas, SP (Brazil); Ramprasad, R. [Department of Chemical, Materials and Biomolecular Engineering, Institute of Materials Science, University of Connecticut, 97 North Eagleville Road, Storrs, CT 06269 (United States)

    2012-09-20

    We performed ab initio calculations of the electronic structures of bulk CdSe and CdTe, and their interface band alignments on the CdSe in-plane lattice parameters. For this, we employed the LDA-1/2 self-energy correction scheme to obtain corrected band gaps and band offsets. Our calculations include the spin-orbit effects for the bulk cases, which have shown to be of importance for the equilibrium systems and are possibly degraded in these strained semiconductors. Therefore, the SO showed reduced importance for the band alignment of this particular system. Moreover, the electronic structure calculated along the transition region across the CdSe/CdTe interface shows an interesting non-monotonic variation of the band gap in the range 0.8-1.8 eV, which may enhance the absorption of light for corresponding frequencies at the interface between these two materials in photovoltaic applications.

  11. CdSe/CdTe interface band gaps and band offsets calculated using spin–orbit and self-energy corrections

    International Nuclear Information System (INIS)

    We performed ab initio calculations of the electronic structures of bulk CdSe and CdTe, and their interface band alignments on the CdSe in-plane lattice parameters. For this, we employed the LDA-1/2 self-energy correction scheme to obtain corrected band gaps and band offsets. Our calculations include the spin–orbit effects for the bulk cases, which have shown to be of importance for the equilibrium systems and are possibly degraded in these strained semiconductors. Therefore, the SO showed reduced importance for the band alignment of this particular system. Moreover, the electronic structure calculated along the transition region across the CdSe/CdTe interface shows an interesting non-monotonic variation of the band gap in the range 0.8–1.8 eV, which may enhance the absorption of light for corresponding frequencies at the interface between these two materials in photovoltaic applications.

  12. 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).

  13. Comparison of angular resolved photoemission on Pt(110) with DFT bulk band calculations

    Energy Technology Data Exchange (ETDEWEB)

    Menzel, Alexander; Braun, Christian; Amann, Peter; Bertel, Erminald [Institute forPhysical Chemistry, University of Innsbruck (Austria)

    2009-07-01

    Angular resolved photoemission (ARPES) experiments of clean and halogenated Pt(110) are compared with the DFT-derived bulk band structure of platinum. Numerous dispersion features agree with the calculated one-dimensional density of states (kz-histogram) indicating emission from near surface transitions. In order to distinguish the effects of initial state (surface resonances), matrix element (surface photoemission) and final state (strong photoelectron damping), we varied incident polarization, photon energy, and surface phase symmetry.

  14. Correlation of CO2 solubility in N-methyldiethanolamine + piperazine aqueous solutions using extended Debye-Hueckel model

    International Nuclear Information System (INIS)

    Solubility data of CO2 in aqueous N-methyldiethanolamine (MDEA) solutions of concentration (2.52, 3.36, and 4.28) kmol/m3 were obtained at temperatures (313, 323, and 343) K and partial pressures ranging from about (30 to 5000) kPa. A thermodynamic model based on extended Debye-Hueckel theory was applied to predict and correlate of CO2 solubility in various aqueous amine solutions. The effect of piperazine (PZ) concentration on CO2 loading in MDEA solutions was determined at PZ concentration (0.36, 0.86, and 1.36) kmol/m3. Using experimental data in various temperatures the interaction parameters of activity coefficient model for these systems were determined. The results show the model consistency with experimental and literature data and PZ is beneficial to the CO2 loading. The comparison of results of this study with previous data work shows the wide range of CO2 loading considered in this work and the better agreement of model with experimental data. The average absolute relative deviation percent (δAAD) for all data points were 8.11%.

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

    International Nuclear Information System (INIS)

    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)

  16. Band structure mapping and calculations of CuInS2(001)

    International Nuclear Information System (INIS)

    The ternary compound semiconductor CuInS2 is used as an absorber material for thin film solar cells. A better understanding of the detailed electronic structure might lead to an improvement of the junction properties with respect to the still limited photo voltage of the present devices. We report on band structure mapping via ARUPS on thin epitaxial layers of CuInS2(001) prepared on sulfur passivated GaAs(100). To have a better control on the deposition process we introduced a MOMBE type deposition with an organic sulfur precursor. Samples were prepared and precharacterized in a dedicated UHV deposition and analysis system. ARUPS measurements were conducted at the beamline TGM7 at BESSY II. We discuss the experimentally determined band structure in comparison to recent augmented spherical wave (ASW) calculations as based on density functional theory and the local density approximation (LDA). Beside earlier calculations presented by Zunger for some high symmetry directions along κ perpendicularto our calculations include for κ parallel the experimental parameters of an ARUPS experiment thus allowing a direct comparison with our experimentally derived data rather than an idealistic run on the boundary of the Brillouin-zone. Additionally we derive the effective mass from the valence band curvature

  17. Band-gap shrinkage calculations and analytic model for strained bulk InGaAsP

    International Nuclear Information System (INIS)

    Band-gap shrinkage is an important effect in semiconductor lasers and optical amplifiers. In the former it leads to an increase in the lasing wavelength and in the latter an increase in the gain peak wavelength as the bias current is increased. The most common model used for carrier-density dependent band-gap shrinkage is a cube root dependency on carrier density, which is strictly only true for high carrier densities and low temperatures. This simple model, involves a material constant which is treated as a fitting parameter. Strained InGaAsP material is commonly used to fabricate polarization insensitive semiconductor optical amplifiers (SOAs). Most mathematical models for SOAs use the cube root bandgap shrinkage model. However, because SOAs are often operated over a wide range of drive currents and input optical powers leading to large variations in carrier density along the amplifier length, for improved model accuracy it is preferable to use band-gap shrinkage calculated from knowledge of the material bandstructure. In this letter the carrier density dependent band-gap shrinkage for strained InGaAsP is calculated by using detailed non-parabolic conduction and valence band models. The shrinkage dependency on temperature and both tensile and compressive strain is investigated and compared to the cube root model, for which it shows significant deviation. A simple power model, showing an almost square-root dependency, is derived for carrier densities in the range usually encountered in InGaAsP laser diodes and SOAs. (paper)

  18. Band-gap shrinkage calculations and analytic model for strained bulk InGaAsP

    Science.gov (United States)

    Connelly, Michael J.

    2015-02-01

    Band-gap shrinkage is an important effect in semiconductor lasers and optical amplifiers. In the former it leads to an increase in the lasing wavelength and in the latter an increase in the gain peak wavelength as the bias current is increased. The most common model used for carrier-density dependent band-gap shrinkage is a cube root dependency on carrier density, which is strictly only true for high carrier densities and low temperatures. This simple model, involves a material constant which is treated as a fitting parameter. Strained InGaAsP material is commonly used to fabricate polarization insensitive semiconductor optical amplifiers (SOAs). Most mathematical models for SOAs use the cube root bandgap shrinkage model. However, because SOAs are often operated over a wide range of drive currents and input optical powers leading to large variations in carrier density along the amplifier length, for improved model accuracy it is preferable to use band-gap shrinkage calculated from knowledge of the material bandstructure. In this letter the carrier density dependent band-gap shrinkage for strained InGaAsP is calculated by using detailed non-parabolic conduction and valence band models. The shrinkage dependency on temperature and both tensile and compressive strain is investigated and compared to the cube root model, for which it shows significant deviation. A simple power model, showing an almost square-root dependency, is derived for carrier densities in the range usually encountered in InGaAsP laser diodes and SOAs.

  19. Model calculation of N2 Vegard-Kaplan band emissions in Martian dayglow

    CERN Document Server

    Jain, Sonal Kumar

    2011-01-01

    A model for N2 Vegard-Kaplan (VK) band (A^3Sigma_u^+ - X^1Sigma_g^+) emissions in Martian dayglow has been developed to explain the recent observations made by the Spectroscopy for Investigation of Characteristics of the Atmosphere of Mars (SPICAM) ultraviolet spectrograph aboard Mars Express. Steady state photoelectron fluxes and volume excitation rates have been calculated using the analytical yield spectra technique. Since interstate cascading is important for triplet states of N2, the population of any given level of N2 triplet states is calculated under statistical equilibrium considering direct excitation, cascading, and quenching effects. Relative population of all vibrational levels of each triplet state is calculated in the model. Line of sight intensities and height-integrated overhead intensities have been calculated for VK, first positive (B^3Pi_g - A^3Sigma_u^+), second positive (C^3Pi_u - B^3Pi_g), and Wu-Benesch (W^3Delta_u - B^3Pi_g) bands of N2. A reduction in the N2 density by a factor of 3 ...

  20. Band-structure calculations and structure-factor estimates of Cu - their complementarity

    International Nuclear Information System (INIS)

    Rather than an uncritical comparison of experimental and theoretical values, the various sets of structure-factor values of copper metal derived from experimental diffraction procedures are mutally compared as also are the various sets of theoretical values derived from band-structure calculations. This approach reveals the presence of outlier sets in each group and allows recognition of their condition before any attempt is made to intercompare the groups. Within the experimental group, the γ-ray values do not appear to sustain the absolute status originally claimed from them. Within the theoretical group, an inadequacy in defining the core contribution is indicated. The latter conclusion suggests that it is an inappropriate operation to make direct comparison between diffraction-sourced experimental values of structure factors and theoretical values from band-structure calculations. Instead, the latter should be used on a complementary basis with the full (sin θ)/λ range of experimental values to establish the best core contribution. The minor valence-bond contribution to scattering, which is largely restricted to the low (sin θ)/λ region, is most sensitively defined by reference to band-structure prediction of photoemission spectral distribution. Attention is drawn to the possible significance of the form-factor curve versus (sin θ)/λ being dependent on the unit-cell dimension. (orig.)

  1. A Hartree-Fock ab initio band-structure calculation employing Wannier-type orbitals

    CERN Document Server

    Albrecht, M; Dolg, M; Fulde, P; Stoll, H; Albrecht, Martin; Shukla, Alok; Dolg, Michael; Fulde, Peter; Stoll, Hermann

    1998-01-01

    An ab initio Wannier-function-based approach to electronic ground-state calculations for crystalline solids is outlined. In the framework of the linear combination of atomic orbitals method the infinite character of the solid is rigorously taken into account. The Hartree-Fock ground-state energy, cohesive energy, lattice constant and bulk modulus are calculated in a fully ab initio manner as it is demonstrated for sodium chloride, NaCl, using basis sets close to the Hartree-Fock limit. It is demonstrated that the Hartree-Fock band-structure can easily be recovered with the current approach and agrees with the one obtained from a more conventional Bloch-orbital-based calculation. It is argued that the advantage of the present approach lies in its capability to include electron correlation effects for crystalline insulators by means of well-established quantum chemical procedures.

  2. Structural Analysis of Char by Raman Spectroscopy: Improving Band Assignments through Computational Calculations from First Principles

    Energy Technology Data Exchange (ETDEWEB)

    Smith, Matthew W.; Dallmeyer, Ian; Johnson, Timothy J.; Brauer, Carolyn S.; McEwen, Jean-Sabin; Espinal, Juan F.; Garcia-Perez, Manuel

    2016-04-01

    Raman spectroscopy is a powerful tool for the characterization of many carbon 27 species. The complex heterogeneous nature of chars and activated carbons has confounded 28 complete analysis due to the additional shoulders observed on the D-band and high intensity 29 valley between the D and G-bands. In this paper the effects of various vacancy and substitution 30 defects have been systematically analyzed via molecular modeling using density functional 31 theory (DFT) and how this is manifested in the calculated gas-phase Raman spectra. The 32 accuracy of these calculations was validated by comparison with (solid-phase) experimental 33 spectra, with a small correction factor being applied to improve the accuracy of frequency 34 predictions. The spectroscopic effects on the char species are best understood in terms of a 35 reduced symmetry as compared to a “parent” coronene molecule. Based upon the simulation 36 results, the shoulder observed in chars near 1200 cm-1 has been assigned to the totally symmetric 37 A1g vibrations of various small polyaromatic hydrocarbons (PAH) as well as those containing 38 rings of seven or more carbons. Intensity between 1400 cm-1 and 1450 cm-1 is assigned to A1g 39 type vibrations present in small PAHs and especially those containing cyclopentane rings. 40 Finally, band intensity between 1500 cm-1 and 1550 cm-1 is ascribed to predominately E2g 41 vibrational modes in strained PAH systems. A total of ten potential bands have been assigned 42 between 1000 cm-1 and 1800 cm-1. These fitting parameters have been used to deconvolute a 43 thermoseries of cellulose chars produced by pyrolysis at 300-700 °C. The results of the 44 deconvolution show consistent growth of PAH clusters with temperature, development of non-45 benzyl rings as temperature increases and loss of oxygenated features between 400 °C and 46 600 °C

  3. Crystal structure and band gap studies of sodalite: experimental and calculated results

    Science.gov (United States)

    Pan, Lijun; Liu, Wanchao; Chen, Weiguang; Yan, Kun; Yang, Huizhi; Yu, Jia

    2016-02-01

    In this paper, we investigated the crystal structural properties of sodalite sample by X-ray diffraction and the band gap studies by means of UV-Vis absorption spectroscopy, and compared with the calculated results using density functional theory. The results of X-ray diffraction suggests that the chemical formula should be Na8(AlSiO6)4(OH)22(H2O). The optimized lattice parameter is found to be larger 0.45% than experimental value and the calculations demonstrated the structural details of the hydrogen bond located in sodalite cage. The hydrogen bond formed by water molecule and hydroxyl is implied from charge distribution analysis. As the rotation angle of O-O lines in hydrogen bond is 51.8, the structure should be of the lowest energy. The optical band gap is measured to be 4.5-4.7eV experimentally, while, the calculated value is 4.16eV which is attributed to the localized state below Fermi level formed by the hydrogen bonds. Our results are favorable for the understanding the role of sodalite in silicate mud and contribute to further disposals and treatments.

  4. Fast distributed phononic band-structure calculations through a GPU accelerated mixed-variational formulation

    CERN Document Server

    Srivastava, Ankit

    2013-01-01

    In this paper we present a Graphical Processing Unit accelerated mixed variational formulation for fast phononic band-structure calculation of arbitrarily complex unit cells and report speed gains of a hundred fold over unoptimized serial cpu computations. To the author's knowledge this is the first application of gpu computing to a non-FE/FDTD bandstructure algorithm. The formulation is presented in a form which is applicable to 1-, 2-, and 3-D cases. However, in this paper we concentrate on optimizing the formulation within the paradigm of gpu computing, presenting results for 2-D unit cells. We describe the application of the formulation with a long term view towards highly efficient and massively distributed band-structure algorithms suitable for tackling optimization and inverse problems. We report that the accurate band-structure evaluation over the boundary of the Irreducible Brillouin Zone (IBZ) for the first 18 phononic branches of a complex 2-D unit cell (with 1132 different phases) can be achieved ...

  5. SGFM applied to the calculation of surface band structure of V

    International Nuclear Information System (INIS)

    The surface Green function matching (SGFM) method has been developed recently to deal with a great variety of problems in a unified way. The method was first developed for continuum systems. The recent advances for discrete structures can deal with surfaces, interfaces, quantum wells, superlattices, intercalated layered compounds, and other systems. Several applications of this formalism are being carried out. In the present note we will describe how the formalism applies to the calculation of the electronic surface band structure of vanadium which is a quite interesting transition metal with very active magnetic properties at the surface, in particular at the (100) surface. It is straightforward, on the basis of the calculation presented here, to obtain the magnetic moment on the surface, for example, through the method followed by G. Allan or the surface paramagnon density which should be particularly enhanced at this surface as compared to the bulk

  6. 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.

  7. Accounting for many-body correlation effects in the calculation of the valence band photoelectron emission spectra of ferromagnets

    Energy Technology Data Exchange (ETDEWEB)

    Minar, J. [Department Chemie und Biochemie, Physikalische Chemie, Universitaet Muenchen, Butenandtstr. 5-13, D-81377 Munich (Germany)]. E-mail: jan.minar@cup.uni-muenchen.de; Chadov, S. [Department Chemie und Biochemie, Physikalische Chemie, Universitaet Muenchen, Butenandtstr. 5-13, D-81377 Munich (Germany); Ebert, H. [Department Chemie und Biochemie, Physikalische Chemie, Universitaet Muenchen, Butenandtstr. 5-13, D-81377 Munich (Germany); Chioncel, L. [Institut fuer Theoretische Physik - Computational Physics, Technische Universitaet Graz, A-8010 Graz (Austria); Lichtenstein, A. [Institut fuer theoretische Physik, Universitaet Hamburg, 20355 Hamburg (Germany); De Nadai, C. [European Synchrotron Radiation Facility, BoIte Postale 220, 38043 Grenoble Cedex (France); Brookes, N.B. [European Synchrotron Radiation Facility, BoIte Postale 220, 38043 Grenoble Cedex (France)

    2005-07-21

    The influence of dynamical correlation effects on the valence band photoelectron emission of ferromagnetic Fe, Co and Ni has been investigated. Angle-resolved as well as angle-integrated valence band photoelectron emission spectra were calculated on the basis of the one-particle Green's function, which was obtained by using the fully relativistic Korringa-Kohn-Rostoker method. The correlation effects have been included in terms of the electronic self-energy which was calculated self-consistently within Dynamical Mean-Field Theory (DMFT). In addition a theoretical approach to calculate high-energy angle-resolved valence band photoelectron emission spectra is presented.

  8. Accounting for many-body correlation effects in the calculation of the valence band photoelectron emission spectra of ferromagnets

    International Nuclear Information System (INIS)

    The influence of dynamical correlation effects on the valence band photoelectron emission of ferromagnetic Fe, Co and Ni has been investigated. Angle-resolved as well as angle-integrated valence band photoelectron emission spectra were calculated on the basis of the one-particle Green's function, which was obtained by using the fully relativistic Korringa-Kohn-Rostoker method. The correlation effects have been included in terms of the electronic self-energy which was calculated self-consistently within Dynamical Mean-Field Theory (DMFT). In addition a theoretical approach to calculate high-energy angle-resolved valence band photoelectron emission spectra is presented

  9. Calculation and analysis of complex band structure in dispersive and dissipative two-dimensional photonic crystals

    CERN Document Server

    Brûlé, Yoann; Gralak, Boris

    2015-01-01

    Numerical calculation of modes in dispersive and absorptive systems is performed using the finite element method. The dispersion is tackled in the frame of an extension of Maxwell's equations where auxiliary fields are added to the electromagnetic field. This method is applied to multi-domain cavities and photonic crystals including Drude and Drude-Lorentz metals. Numerical results are compared to analytical solutions for simple cavities and to previous results of the literature for photonic crystals, showing excellent agreement. The advantages of the developed method lie on the versatility of the finite element method regarding geometries, and in sparing the use of tedious complex poles research algorithm. Hence the complex spectrum of resonances of non-hermitian operators and dissipative systems, like two-dimensional photonic crystal made of absorbing Drude metal, can be investigated in detail. The method is used to reveal unexpected features of their complex band structures.

  10. The electronic band structure and non-empirical calculations of cohesive properties of refractory compounds

    International Nuclear Information System (INIS)

    The first part of the review presents basic facts about computational methods, especially about linearized methods of muffin-tin orbitals (LMTO), augmented plane waves (LAPW), and augmented spherical waves (ASW) for a number of energy characteristics of interatomic coupling. The energy band structure and the energetics of the chemical bonding in stoichiometric binary refractory compounds such as monoxides, monocarbides, and mononitrides of transition metals and in dicarbides of yttrium, strontium, and barium are discussed including a study of the equations of state and internal pressures. The electronic structure, properties, and chemical bonding of ternary refractory compounds (Ti and Nb nitrocarbides, Sc oxicarbides) and of vacancy-containing phases of non-stoichiometric refractory compounds are calculated and discussed. The results demonstrate that the studies are fairly fruitful. 83 refs

  11. Voltage effect in PTCR ceramics: Calculation by the method of tilted energy band

    International Nuclear Information System (INIS)

    A numerical model for the calculation of the electrical characteristics of donor-doped BaTiO3 semiconducting ceramics is suggested. This paper established a differential equation about electron level on the base of Poisson equation, and solved the equation with Runge-Kutta method. Under extra electric field, electrical characteristics have been calculated by the method of tilted energy band. We have quantitatively computed the positive temperature coefficient of resistivity (PTCR) behavior of donor-doped BaTiO3 semiconducting ceramics and its voltage effect, and further obtained non-linear current-voltage characteristics with different grain sizes at different temperature. The results pointed out that the resistance jumping is reduced with increasing electric field applied; current and voltage relation follows Ohm's law below Curie temperature, and exhibits strong non-linear above Curie temperature; the non-linear coefficient shows a maximum value at temperature the resistivity reaches maximum and with grain size closed to depletion region width. The results are compared with experimental data.

  12. Ab-initio calculations of the Optical band-gap of TiO2 thin films

    CERN Document Server

    Wunderlich, W; Tanemura, M; Tanemura, S; Jin, P; Kaneko, K; Terai, A; Nabatova-Gabin, N; Belkada, R; Wunderlich, Wilfried; Miao, Lei; Tanemura, Masaki; Tanemura, Sakae; Jin, Ping; Kaneko, Kenji; Terai, Asuka; Nabatova-Gabin, Nataliya; Belkada, Rachid

    2004-01-01

    Titanium dioxide has been extensively studied in recent decades for its important photocatalytic application in environmental purification. The search for a method to narrow the optical band-gap of TiO2 plays a key role for enhancing its photocatalytic application. The optical band gap of epitaxial rutile and anatase TiO2 thin films deposited by helicon magnetron sputtering on sapphire and on SrTiO3 substrates was correlated to the lattice constants estimated from HRTEM images and SAED. The optical band-gap of 3.03 eV for bulk-rutile increased for the thin films to 3.37 on sapphire. The band gap of 3.20 eV for bulk-anatase increases to 3.51 on SrTiO3. In order to interpret the optical band gap expansion for both phases, ab-initio calculations were performed using the Vienna ab-initio software. The calculations for rutile as well anatase show an almost linear increase of the band gap width with decreasing volume or increasing lattice constant a. The calculated band gap fits well with the experimental values. T...

  13. Implementation of full ab initio band calculation of frequency-dependent third-order nonlinear optical susceptibilities: a sum-over-states calculation

    CERN Document Server

    Lan, You-Zhao

    2016-01-01

    We implement the full ab initio band calculation of the frequency-dependent third-order nonlinear optical susceptibility for the third harmonic generation process in the whole Brillouin zone on the basis of the sum-over-states formulation by Aversa and Sipe [Phys. Rev. B 52, 14636 (1995)]. The implementation was made to satisfy the intrinsic permutation symmetry and applied to calculate the frequency-dependent third harmonic generation of cubic silicon bulk. The accurate all-electron full potential linearized augmented plane wave method was used to calculate the energy band structure and momentum matrix elements. Both real and imaginary parts of susceptibility were directly calculated and checked by the Kramers-Kronig relation. Compared to theoretical results based on the two-band model and semi-empirical band calculations, our present results shows an improvement and agree well with recent theoretical results based on the ab initio real-time-based computational approach. The electronic origin of nonlinear op...

  14. 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 CLARE98, 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

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

    Science.gov (United States)

    Hu, Min; Munroe, Brian J.; Shapiro, Michael A.; Temkin, Richard J.

    2013-02-01

    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 (TM11-like, TM12-like, and TM13-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.

  16. Calculation on frequency and temperature properties of birefringence of nematic liquid crystal 5CB in terahertz band

    Science.gov (United States)

    Chen, Zezhang; Jiang, Lijuan; Ma, Heng

    2016-02-01

    This letter provides a computational method for predicting birefringence of nematic liquid crystal (LC) in the terahertz band. Using Vuks' approximation and Haller's approach combination with density functional theory (DFT) and time-dependent density functional theory (TDDFT) method, we calculated the frequency and temperature dependence refractive indices and birefringence of LC 5CB in a frequency range 0.2-1.0 THz. The greater agreement between calculated results and experimental values indicates that this is an applicable method to predict optoelectronic properties of LC materials in THz band. The present work gives a useful guide to screen or design LC molecules for THz applications.

  17. Band gap calculations of the semiconductor BNxP1?x using modified BeckeJohnson approximation

    International Nuclear Information System (INIS)

    Highlights: ? The Modified BeckeJohnson scheme gives a very accurate band gap. ? We have shown the invalidity of Vegards linear rule for BNxP1?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 BNxP1?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 EngelVosko and BeckeJohnson 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. Comprehensive comparison and experimental validation of band-structure calculation methods in III-V semiconductor quantum wells

    Science.gov (United States)

    Zerveas, George; Caruso, Enrico; Baccarani, Giorgio; Czornomaz, Lukas; Daix, Nicolas; Esseni, David; Gnani, Elena; Gnudi, Antonio; Grassi, Roberto; Luisier, Mathieu; Markussen, Troels; Osgnach, Patrik; Palestri, Pierpaolo; Schenk, Andreas; Selmi, Luca; Sousa, Marilyne; Stokbro, Kurt; Visciarelli, Michele

    2016-01-01

    We present and thoroughly compare band-structures computed with density functional theory, tight-binding, k p and non-parabolic effective mass models. Parameter sets for the non-parabolic ?, the L and X valleys and intervalley bandgaps are extracted for bulk InAs, GaAs and InGaAs. We then consider quantum-wells with thickness ranging from 3 nm to 10 nm and the bandgap dependence on film thickness is compared with experiments for In0.53Ga0.47 As quantum-wells. The impact of the band-structure on the drain current of nanoscale MOSFETs is simulated with ballistic transport models, the results provide a rigorous assessment of III-V semiconductor band structure calculation methods and calibrated band parameters for device simulations.

  19. 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.

  20. Unified calculations of the optical band positions and EPR g factors for NaCrS2 crystal

    International Nuclear Information System (INIS)

    Six optical band positions and EPR g factors g||, g? for the trigonal Cr3+ octahedral clusters in NaCrS2 crystal are calculated together through the complete diagonalization (of energy matrix) method based on the two-spinorbit-parameter model, where besides the contribution due to the spinorbit parameter of central dn ion in the conventional crystal-field theory, the contribution due to the spinorbit parameter of ligand ion via the covalence effect is also considered. In the calculations, the crystal-field parameters Bkl are obtained from the superposition model with the structural data of Cr3+ octahedral clusters in NaCrS2 crystal measured exactly by the X-ray diffraction method. The calculated optical and EPR spectral data are in a reasonable agreement with the observed values. So, the reliability of the superposition model in the studies of crystal-field parameters for dn ions in crystals is confirmed, and the complete diagonalization (of energy matrix) method based on the two-spinorbit-model is effective in the unified calculations of optical and EPR spectral data for dn ions in crystals. - Highlights: Six optical band positions and g factors g||, g? of NaCrS2 are calculated together. Calculation is using the complete diagonalization (of energy matrix) method. The diagonalization method is based on the two-spinorbit-parameter model. Reliability of superposition model in the studies of CF parameters is confirmed

  1. First-principles energy band calculation and one step synthesis of N-doped BiPO4

    International Nuclear Information System (INIS)

    Highlights: Nitrogen doped BiPO4 was synthesized by one step hydrothermal method. The valence and conduction bands, density of states and the band gap energy of BiPO4 are calculated with first-principles. The photocatalytic activity of BiPO4 were enhanced after N-doping. The reason for the enhancement of photocatalytic activity were investigated. - Abstract: N-doped BiPO4 photocatalyst was synthesized by a simple one step hydrothermal method. The crystal structure, morphology, and photophysical properties of the samples were characterized by XRD, SEM, XPS, UVVis and Raman. The valence and conduction bands, density of states and the band gap energy of BiPO4 are calculated with first-principles. The results showed that both BiPO4 and N-doped BiPO4 have same monoclinic structure. The substitution of O2? by N3? ions in BiPO4 could not only cause the red-shift of the adsorption edge, but also change the morphology. The photocatalytic activity of BiPO4 was enhanced about 50% under UV light irradiation when the molar ratio of N/Bi is 0.2, this can be ascribed to the N3? introduced into BiPO4 crystal lattice restrain the recombination of photogenerated electronhole pairs. However, overdoping would decrease the photocatalytic activity of BiPO4

  2. Systematic Two-band Model Calculations of the GMR Effect with Metallic and Nonmetallic Spacers and with Impurities

    CERN Document Server

    Gebele, O; Krey, U; Krompiewski, S

    1999-01-01

    By an accurate Green's function method we calculate resistances and the corresponding Giant Magneto-Resistance effects (GMR) of two metallic ferromagnetic films separated by different spacers, metallic and non-metallic ones, in a simplified model on a sc lattice, in CPP and CIP geometries (i.e. current perpendicular or parallel to the planes), without impurities, or with interface- or bulk impurities. The electronic structure of the systems is approximated by two hybridized orbitals per atom, to mimic s-bands and d-bands and their hybridization. We show that such calculations usually give rough estimates only, but of the correct order of magnitude; in particular, the predictions on the impurity effects depend strongly on the model parameters. One of our main results is the prediction of huge CPP-GMR effects for {\\it non-metallic} spacers in the ballistic limit.

  3. 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.

  4. 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

  5. Fermi surface of heavy fermion compounds CeTIn5 (T=Rh, Ir, and Co). Band-calculation and tight-binding approach

    International Nuclear Information System (INIS)

    Electronic properties of Ce-based heavy-fermion compounds are discussed by using the relativistic band-calculation method. To seek for a route from the band calculation to a many-body Hamiltonian, which is necessary to discuss the magnetic and superconducting properties, a minimal tight-binding model is proposed for f-electron systems. (author)

  6. Momentum-dependent band spin splitting in semiconducting MnO2: a density functional calculation.

    Science.gov (United States)

    Noda, Yusuke; Ohno, Kaoru; Nakamura, Shinichiro

    2016-05-11

    Recently, manganese-oxide compounds have attracted considerable attention, in particular, as candidate materials for photochemical water-splitting reactions. Here, we investigate electronic states of pristine manganese dioxides (MnO2) in different crystal phases using spin-polarized density functional theory (DFT) with Hubbard U correction. Geometrical structures and band dispersions of α-, β-, δ-, and λ-MnO2 crystals with collinear magnetic [ferromagnetic (FM) and antiferromagnetic (AFM)] orders are discussed in detail. We reveal that penalty energies that arise by violating the Goodenough-Kanamori rule are important and the origin of the magnetic interactions of the MnO2 crystals is governed by the superexchange interactions of Mn-O-Mn groups. In addition, it is found that momentum-dependent band spin splitting occurs in the AFM α-, β-, and δ-MnO2 crystals while no spin splitting occurs in the AFM λ-MnO2 crystal. Our results show that spin-split band dispersions stem from the different orientations of Mn-centred oxygen octahedra. Such interesting electronic states of the MnO2 crystals are unraveled by our discussion on the relationship between the effective (spin-dependent) single-electron potentials and the space-group symmetry operations that map up-spin Mn atoms onto down-spin Mn atoms. This work provides a basis to understand the relationship between the spin-dependent electronic states and the crystallography of manganese oxides. Another relationship to the recent experimental observations of the photochemical oxygen evolution of MnO2 crystals is also discussed. PMID:27119122

  7. Band-Filling Correction Method for Accurate Adsorption Energy Calculations: A Cu/ZnO Case Study.

    Science.gov (United States)

    Hellstrm, Matti; Spngberg, Daniel; Hermansson, Kersti; Broqvist, Peter

    2013-11-12

    We present a simple method, the "band-filling correction", to calculate accurate adsorption energies (Eads) in the low coverage limit from finite-size supercell slab calculations using DFT. We show that it is necessary to use such a correction if charge transfer takes place between the adsorbate and the substrate, resulting in the substrate bands either filling up or becoming depleted. With this correction scheme, we calculate Eads of an isolated Cu atom adsorbed on the ZnO(101?0) surface. Without the correction, the calculated Eads is highly coverage-dependent, even for surface supercells that would typically be considered very large (in the range from 1 nm 1 nm to 2.5 nm 2.5 nm). The correction scheme works very well for semilocal functionals, where the corrected Eads is converged within 0.01 eV for all coverages. The correction scheme also works well for hybrid functionals if a large supercell is used and the exact exchange interaction is screened. PMID:26583386

  8. Multi-band tight-binding calculation of electronic transport in Fe/trans-polyacetylene/Fe tunnel junctions

    International Nuclear Information System (INIS)

    In this paper, the electronic transport characteristics of Fe/trans-polyacetylene/Fe magnetic tunnel junctions (MTJs) are investigated using multi-band tight-binding calculations within the framework of nonequilibrium Green function theory. A CH2 radical is added to different positions on the polymer chain and its effects on the tunnelling magnetoresistance of the MTJ are studied. The ferromagnetic electrodes are assumed to be single-band and their tight-binding parameters are chosen in such a way as to simulate the ab initio density functional calculations of the band structure of bcc-Fe along its [001] crystallographic direction. In building the Hamiltonian of the trans-polyacetylene (t-PA) chain, we have assumed an s orbital on the H atoms and one s and three p(px,py,pz) orbitals on the C atoms, and the dimerization effects are taken into account. It is found that moving the radical out of the centre of the polymer chain enhances the tunnelling magnetoresistance of the MTJ.

  9. Calculation of the Hartree-Fock band structure in solid rare gases and ionic compounds - Application to the optical transitions

    International Nuclear Information System (INIS)

    The well-known 'augmented plane waves' method, for the calculation of electronic states in crystals, is first reviewed. A modification of this method in the case of insulators is then described, which treats exchange in the exact Hartree-Fock formulation, without use of the common free-electron approximation. The band structure of several rare gases (Ne, Ar) and ionic compounds (LiF, NaF, KF, LiCl, NaCl, KCl) has been calculated and discussed. The main point is the strong influence of correlation effects which must be taken into account before comparison between calculated and measured optical transitions. Such an improvement is obtained by including a local polarization potential in the one-electron Hamiltonian, leading to a good agreement of the theoretical transitions with the experimental ones. (author)

  10. Band-gap corrected density functional theory calculations for InAs/GaSb type II superlattices

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Jianwei; Zhang, Yong [Department of Electrical and Computer Engineering, The University of North Carolina at Charlotte, 9201 University City Boulevard, Charlotte, North Carolina 28223 (United States)

    2014-12-07

    We performed pseudopotential based density functional theory (DFT) calculations for GaSb/InAs type II superlattices (T2SLs), with bandgap errors from the local density approximation mitigated by applying an empirical method to correct the bulk bandgaps. Specifically, this work (1) compared the calculated bandgaps with experimental data and non-self-consistent atomistic methods; (2) calculated the T2SL band structures with varying structural parameters; (3) investigated the interfacial effects associated with the no-common-atom heterostructure; and (4) studied the strain effect due to lattice mismatch between the two components. This work demonstrates the feasibility of applying the DFT method to more exotic heterostructures and defect problems related to this material system.

  11. Calculated hydroxyl A2 sigma --> X2 pi (0, 0) band emission rate factors applicable to atmospheric spectroscopy

    Science.gov (United States)

    Cageao, R. P.; Ha, Y. L.; Jiang, Y.; Morgan, M. F.; Yung, Y. L.; Sander, S. P.

    1997-01-01

    A calculation of the A2 sigma --> X2 pi (0, 0) band emission rate factors and line center absorption cross sections of OH applicable to its measurement using solar resonant fluorescence in the terrestrial atmosphere is presented in this paper. The most accurate available line parameters have been used. Special consideration has been given to the solar input flux because of its highly structured Fraunhofer spectrum. The calculation for the OH atmospheric emission rate factor in the solar resonant fluorescent case is described in detail with examples and intermediate results. Results of this calculation of OH emission rate factors for individual rotational lines are on average 30% lower than the values obtained in an earlier work.

  12. Calculation of the pressure dependence of the EFG in BCT In, HCP Ti and Zn from energy band structures

    International Nuclear Information System (INIS)

    The energy band structures of bct In, hcp Ti and Zn have been calculated at various lattice parameters using the full potential linearized augmented plane wave method. It has been shown for several hcp metals that the EFG at the atomic sites can be obtained from the total self-consistent charge densities without further approximations. The calculated EFGs for the systems studied here are in good agreement with experiment and originate mainly from the anisotropy of the valence states, while contributions from the core states and the lattice are small. From calculations for different c/a ratios and volumes we can deduce the derivatives d(ln EFG)/dp, but also d(ln EFG)/d(ln V) and d(ln EFG)/d(ln c/a), quantities, which are not easily accessible by experiment. (orig.)

  13. Band-gap corrected density functional theory calculations for InAs/GaSb type II superlattices

    International Nuclear Information System (INIS)

    We performed pseudopotential based density functional theory (DFT) calculations for GaSb/InAs type II superlattices (T2SLs), with bandgap errors from the local density approximation mitigated by applying an empirical method to correct the bulk bandgaps. Specifically, this work (1) compared the calculated bandgaps with experimental data and non-self-consistent atomistic methods; (2) calculated the T2SL band structures with varying structural parameters; (3) investigated the interfacial effects associated with the no-common-atom heterostructure; and (4) studied the strain effect due to lattice mismatch between the two components. This work demonstrates the feasibility of applying the DFT method to more exotic heterostructures and defect problems related to this material system

  14. First-principles energy band calculation and one step synthesis of N-doped BiPO{sub 4}

    Energy Technology Data Exchange (ETDEWEB)

    Li, Junqi, E-mail: sfmlab@163.com; Yuan, Huan; Zhu, Zhenfeng

    2015-08-15

    Highlights: • Nitrogen doped BiPO{sub 4} was synthesized by one step hydrothermal method. • The valence and conduction bands, density of states and the band gap energy of BiPO{sub 4} are calculated with first-principles. • The photocatalytic activity of BiPO{sub 4} were enhanced after N-doping. • The reason for the enhancement of photocatalytic activity were investigated. - Abstract: N-doped BiPO{sub 4} photocatalyst was synthesized by a simple one step hydrothermal method. The crystal structure, morphology, and photophysical properties of the samples were characterized by XRD, SEM, XPS, UV–Vis and Raman. The valence and conduction bands, density of states and the band gap energy of BiPO{sub 4} are calculated with first-principles. The results showed that both BiPO{sub 4} and N-doped BiPO{sub 4} have same monoclinic structure. The substitution of O{sup 2−} by N{sup 3−} ions in BiPO{sub 4} could not only cause the red-shift of the adsorption edge, but also change the morphology. The photocatalytic activity of BiPO{sub 4} was enhanced about 50% under UV light irradiation when the molar ratio of N/Bi is 0.2, this can be ascribed to the N{sup 3−} introduced into BiPO{sub 4} crystal lattice restrain the recombination of photogenerated electron–hole pairs. However, overdoping would decrease the photocatalytic activity of BiPO{sub 4}.

  15. Interfacial Properties of Monolayer and Bilayer MoS2 Contacts with Metals: Beyond the Energy Band Calculations

    Science.gov (United States)

    Zhong, Hongxia; Quhe, Ruge; Wang, Yangyang; Ni, Zeyuan; Ye, Meng; Song, Zhigang; Pan, Yuanyuan; Yang, Jinbo; Yang, Li; Lei, Ming; Shi, Junjie; Lu, Jing

    2016-03-01

    Although many prototype devices based on two-dimensional (2D) MoS2 have been fabricated and wafer scale growth of 2D MoS2 has been realized, the fundamental nature of 2D MoS2-metal contacts has not been well understood yet. We provide a comprehensive ab initio study of the interfacial properties of a series of monolayer (ML) and bilayer (BL) MoS2-metal contacts (metal = Sc, Ti, Ag, Pt, Ni, and Au). A comparison between the calculated and observed Schottky barrier heights (SBHs) suggests that many-electron effects are strongly suppressed in channel 2D MoS2 due to a charge transfer. The extensively adopted energy band calculation scheme fails to reproduce the observed SBHs in 2D MoS2-Sc interface. By contrast, an ab initio quantum transport device simulation better reproduces the observed SBH in 2D MoS2-Sc interface and highlights the importance of a higher level theoretical approach beyond the energy band calculation in the interface study. BL MoS2-metal contacts generally have a reduced SBH than ML MoS2-metal contacts due to the interlayer coupling and thus have a higher electron injection efficiency.

  16. Refractive index, band gap energy, dielectric constant and polarizability calculations of ferroelectric Ethylenediaminium Tetrachlorozincate crystal

    Science.gov (United States)

    Kalyanaraman, S.; Shajinshinu, P. M.; . Vijayalakshmi, S.

    2015-11-01

    Single crystal of Ethylenediaminium Tetrachlorozincate has been grown by slow evaporation method. The single crystal XRD study confirms the orthorhombic structure of the crystal. The presence of functional group vibrations are ascertained through FTIR and Raman studies. In optical studies, the insulating behaviour of the material is established by Tauc plot. The refractive index and the real dielectric constant of the crystal are calculated. The electronic polarizability in the high frequency optical region is also calculated from the dielectric constant values by using the Clausius-Mossotti equation. The large value of dielectric constant is identified through dielectric studies and it points to the ferroelectric behaviour of the material. Further an experimental study confirms the ferroelectric behaviour of the material. The total polarizability of the crystal owing to the space charge, dipole, ionic and electronic polarizability contributions is obtained experimentally, and it matches well with the theoretically obtained value from Penn analysis. Further, Plasmon energy and Fermi energy of the material are also calculated using Penn analysis.

  17. A modified band approach for the accurate calculation of online photolysis rates in stratospheric-tropospheric Chemical Transport Models

    Directory of Open Access Journals (Sweden)

    J. E. Williams

    2006-01-01

    Full Text Available Here we present an efficient and accurate method for the online calculation of photolysis rates relevant to both the stratosphere and troposphere for use in global Chemistry Transport Models and General Circulation Models. The method is a modified version of the band model introduced by Landgraf and Crutzen (1998 which has been updated to improve the performance of the approach for solar zenith angles >72 without the use of any implicit parameterisations. For this purpose, additional sets of band parameters have been defined for instances where the incident angle of the light beam is between 7293, in conjunction with a scaling component for the far UV region of the spectrum (?=178.6202.0 nm. For incident angles between 8593 we introduce a modification for pseudo-sphericity that improves the accuracy of the 2-stream approximation. We show that this modified version of the Practical Improved Flux Method (PIFM is accurate for angles <93 by comparing the resulting height resolved actinic fluxes with a recently developed full spherical reference model. We also show that the modified band method is more accurate than the original, with errors generally being less than 10% throughout the atmospheric column for a diverse range of chemical species. Moreover, we perform certain sensitivity studies that indicate it is robust and performs well over a wide range of conditions relevant to the atmosphere.

  18. Electronic band structure pseudopotential calculation of wurtzite III-nitride materials

    International Nuclear Information System (INIS)

    The electronic properties of the wurtzite III-nitride compound semiconductors GaN, InN and AlN are studied within the empirical pseudopotential approach. An analytical function for both symmetric and antisymmetric parts of the pseudopotential with adjustable coefficients has been reported. Using this model the selected features of these materials such as energy gap, bandwidth, crystal-field splitting energy, Luttinger-like parameters, and effective masses are calculated and compared to experimental and recently published theoretical results and the comparisons show a good agreement

  19. The role of high-level calculations in the assignment of the Q-band spectra of chlorophyll

    Energy Technology Data Exchange (ETDEWEB)

    Reimers, Jeffrey R. [School of Physics and Materials Science, The University of Technology, Sydney NSW (Australia); Cai, Zheng-Li [School of Chemistry, Physics and Mechanical Engineering, Queensland University of Technology, Brisbane QLD4001 (Australia); Kobayashi, Rika [Australian National University Supercomputer Facility, Mills Rd, Canberra, ACT 0200 (Australia); Rtsep, Margus [Institute of Physics, University of Tartu, Riia 142, 51014 Tartu (Estonia); Freiberg, Arvi [Institute of Physics, University of Tartu, Riia 142, 51014 Tartu, Estonia and Institute of Molecular and Cell Biology, University of Tartu, Riia 23, 51010 Tartu (Estonia); Krausz, Elmars [Research School of Chemistry, The Australian National University, Canberra 2601 (Australia)

    2014-10-06

    We recently established a novel assignment of the visible absorption spectrum of chlorophyll-a that sees the two components Q{sub x} and Q{sub y} of the low-energy Q band as being intrinsically mixed by non-adiabatic coupling. This ended 50 years debate as to the nature of the Q bands, with prior discussion poised only in the language of the Born-Oppenheimer and Condon approximations. The new assignment presents significant ramifications for exciton transport and quantum coherence effects in photosystems. Results from state of the art electronic structure calculations have always been used to justify assignments, but quantitative inaccuracies and systematic failures have historically limited usefulness. We examine the role of CAM-B3LYP time-dependent density-functional theory (TD-DFT) and Symmetry Adapted Cluster-Configuration Interaction (SAC-CI) calculations in first showing that all previous assignments were untenable, in justifying the new assignment, in making some extraordinary predictions that were vindicated by the new assignment, and in then identifying small but significant anomalies in the extensive experimental data record.

  20. Accurate energy bands calculated by the hybrid quasiparticle self-consistent GW method implemented in the ecalj package

    Science.gov (United States)

    Deguchi, Daiki; Sato, Kazunori; Kino, Hiori; Kotani, Takao

    2016-05-01

    We have recently implemented a new version of the quasiparticle self-consistent GW (QSGW) method in the ecalj package released at http://github.com/tkotani/ecalj. Since the new version of the ecalj package is numerically stable and more accurate than the previous versions, we can perform calculations easily without being bothered with tuning input parameters. Here we examine its ability to describe energy band properties, e.g., band-gap energy, eigenvalues at special points, and effective mass, for a variety of semiconductors and insulators. We treat C, Si, Ge, Sn, SiC (in 2H, 3C, and 4H structures), (Al, Ga, In) × (N, P, As, Sb), (Zn, Cd, Mg) × (O, S, Se, Te), SiO2, HfO2, ZrO2, SrTiO3, PbS, PbTe, MnO, NiO, and HgO. We propose that a hybrid QSGW method, where we mix 80% of QSGW and 20% of LDA, gives universally good agreement with experiments for these materials.

  1. Infinitesimal cranking for triaxial angular-momentum-projected configuration-mixing calculation and its application to the gamma vibrational band

    CERN Document Server

    Tagami, Shingo

    2016-01-01

    Inclusion of time-odd components into the wave function is important for reliable description of rotational motion by the angular-momentum-projection method; the cranking procedure with infinitesimal rotational frequency is an efficient way to realize it. In the present work we investigate the effect of this infinitesimal cranking for triaxially deformed nucleus, where there are three independent cranking axes. It is found that the effects of cranking about three axes on the triaxial energy spectrum are quite different and inclusion of all of them considerably modify the resultant spectrum from the one obtained without cranking. Employing the Gogny D1S force as an effective interaction, we apply the method to the calculation of the multiple gamma vibrational bands in $^{164}$Er as a typical example, where the angular-momentum-projected configuration-mixing with respect to the triaxial shape degree of freedom is performed. With this method, both the $K=0$ and $K=4$ two-phonon gamma vibrational bands are obtain...

  2. A postprocessing method based on high-resolution spectral estimation for FDTD calculation of phononic band structures

    International Nuclear Information System (INIS)

    If the energy bands of a phononic crystal are calculated by the finite difference time domain (FDTD) method combined with the fast Fourier transform (FFT), good estimation of the eigenfrequencies can only be ensured by the postprocessing of sufficiently long time series generated by a large number of FDTD iterations. In this paper, a postprocessing method based on the high-resolution spectral estimation via the Yule-Walker method is proposed to overcome this difficulty. Numerical simulation results for three-dimensional acoustic and two-dimensional elastic systems show that, compared with the classic FFT-based postprocessing method, the proposed method can give much better estimation of the eigenfrequencies when the FDTD is run with relatively few iterations.

  3. Comparison of the electronic band structures of LiCaAlF6 and LiSrAlF6 ultraviolet laser host media from ab initio calculations

    Science.gov (United States)

    Viet Luong, Mui; Cadatal-Raduban, Marilou; Empizo, Melvin John F.; Arita, Ren; Minami, Yuki; Shimizu, Toshihiko; Sarukura, Nobuhiko; Azechi, Hiroshi; Pham, Minh Hong; Nguyen, Hung Dai; Kawazoe, Yoshiyuki

    2015-12-01

    We report the electronic structures and density of states (DOS) of perfect LiCAF and LiSAF crystals calculated from density functional theory (DFT) with local density approximation (LDA) using optimized lattice constants. DOS calculations reveal that the valence band is mainly derived from F 2p, thereby resulting to a very narrow valence band manifold. Meanwhile, the conduction band is mainly derived from Ca 4s or Sr 5s resulting to Sr having a broader band dispersion compared to Ca. Both fluoride compounds have indirect band gaps with LiCAF having a band gap of 8.02 eV and LiSAF a band gap of 7.92 eV. This is, to the best of our knowledge, the first report on the electronic structure of LiSAF calculated using DFT with LDA. Our results suggest that when doped with Ce3+, the shorter 5d-conduction band distance in Ce:LiSAF combined with the difficulty of growing high-purity crystals lead to the more pronounced excited state absorption (ESA) and solarization effect experimentally observed in Ce:LiSAF, limiting its potential as a laser material compared with Ce:LiCAF.

  4. Electronic band structure and specific features of Sm{sub 2}NiMnO{sub 6} compound: DFT calculation

    Energy Technology Data Exchange (ETDEWEB)

    Reshak, A.H. [Institute of complex systems, FFPW, CENAKVA, University of South Bohemia in CB, Nove Hrady 37333 (Czech Republic); Center of Excellence Geopolymer and Green Technology, School of Material Engineering, University Malaysia Perlis, 01007 Kangar, Perlis (Malaysia); Azam, Sikander, E-mail: sikander.physicst@gmail.com [Institute of complex systems, FFPW, CENAKVA, University of South Bohemia in CB, Nove Hrady 37333 (Czech Republic)

    2013-09-15

    The band structure, density of states, electronic charge density, Fermi surface and optical properties of Sm{sub 2}NiMnO{sub 6} compound have been investigated with the support of density functional theory (DFT). The atomic positions of Sm{sub 2}NiMnO{sub 6} compound were optimized by minimizing the forces acting on the atoms, using the full potential linear augmented plane wave method. We employed the local density approximation (LDA), generalized gradient approximation (GGA) and EngelVosko GGA (EVGGA) to treat the exchange correlation potential by solving KohnSham equations. The calculation shows that the compound is metallic with strong hybridization near the Fermi energy level (E{sub F}). The calculated density of states at the E{sub F} is about 21.60, 24.52 and 26.21 states/eV, and the bare linear low-temperature electronic specific heat coefficient (?) is found to be 3.74, 4.25 and 4.54 mJ/mol K{sup 2} for EVGGA, GGA and LDA, respectively. The Fermi surface is composed of two sheets. The bonding features of the compounds are analyzed using the electronic charge density in the (011) crystallographic plane. The dispersion of the optical constants was calculated and discussed. - Highlights: The compound is metallic with strong hybridization near the Fermi energy. The density of states at the Fermi energy is calculated. The bare linear low-temperature electronic specific heat coefficient is obtained. Fermi surface is composed of two sheets. The bonding features are analyzed using the electronic charge density.

  5. Model construction and superconductivity analysis of organic conductors ?-(BDA-TTP)2MF6 (M = P, As, Sb and Ta) based on first-principles band calculation

    International Nuclear Information System (INIS)

    We perform a first-principles band calculation for a group of quasi-two-dimensional organic conductors ?-(BDA-TTP)2MF6 (M = P, As, Sb and Ta). The ab-initio calculation shows that the density of states is correlated with the bandwidth of the singly occupied (highest) molecular orbital, while it is not necessarily correlated with the unit-cell volume. The direction of the major axis of the cross section of the Fermi surface lies in the ?B-direction, which differs from that obtained by the extended Hckel calculation. Then, we construct a tight-binding model which accurately reproduces the ab-initio band structure. The obtained transfer energies give a smaller dimerization than in the extended Hckel band. As to the difference in the anisotropy of the Fermi surface, the transfer energies along the inter-stacking direction are smaller than those obtained in the extended Hckel calculation. Assuming spin-fluctuation-mediated superconductivity, we apply random phase approximation to a two-band Hubbard model. This two-band Hubbard model is composed of the tight-binding model derived from the first-principles band structure and an on-site (intra-molecule) repulsive interaction taken as a variable parameter. The obtained superconducting gap changes sign four times along the Fermi surface like in a d-wave gap, and the nodal direction is different from that obtained in the extended Hckel model. Anion dependence of Tc is qualitatively consistent with the experimental observation. (paper)

  6. Model construction and superconductivity analysis of organic conductors ?-(BDA-TTP)2MF6 (M = P, As, Sb and Ta) based on first-principles band calculation

    Science.gov (United States)

    Aizawa, H.; Kuroki, K.; Yasuzuka, S.; Yamada, J.

    2012-11-01

    We perform a first-principles band calculation for a group of quasi-two-dimensional organic conductors ?-(BDA-TTP)2MF6 (M = P, As, Sb and Ta). The ab-initio calculation shows that the density of states is correlated with the bandwidth of the singly occupied (highest) molecular orbital, while it is not necessarily correlated with the unit-cell volume. The direction of the major axis of the cross section of the Fermi surface lies in the ?-B-direction, which differs from that obtained by the extended Hckel calculation. Then, we construct a tight-binding model which accurately reproduces the ab-initio band structure. The obtained transfer energies give a smaller dimerization than in the extended Hckel band. As to the difference in the anisotropy of the Fermi surface, the transfer energies along the inter-stacking direction are smaller than those obtained in the extended Hckel calculation. Assuming spin-fluctuation-mediated superconductivity, we apply random phase approximation to a two-band Hubbard model. This two-band Hubbard model is composed of the tight-binding model derived from the first-principles band structure and an on-site (intra-molecule) repulsive interaction taken as a variable parameter. The obtained superconducting gap changes sign four times along the Fermi surface like in a d-wave gap, and the nodal direction is different from that obtained in the extended Hckel model. Anion dependence of Tc is qualitatively consistent with the experimental observation.

  7. Calculation of tunable type-II band alignments in InAsxSbyP1‑x‑y/InAs heterojunctions

    Science.gov (United States)

    Shim, Kyurhee

    2016-01-01

    The energy band gaps of the alloy InAsxSbyP1‑x‑y are calculated using the correlated function expansion (CFE) technique over the entire composition space x and y, for which the CFE band gap composition contour for the mid-infrared (MIR) spectral region of 2 (0.62)–5 µm (0.25 eV) is presented. The composition dependence of the valence-band maximum (VBM) is obtained using the universal tight binding (UTB) method, and the corresponding conduction-band minimum (CBM) can be computed from the difference between the band gap and the VBM. By organizing the relative positions of the VBM and CBM between the quaternary alloy InAsSbP and the binary compound InAs, the band alignments and band types of InAsSbP/InAs heterojunctions (HJs) along the lattice-matching conditions x and y [i.e., y = 0.311(1 ‑ x)] are determined. It is found that the VBMs of the alloy InAsxSbyP1‑x‑y are located within the band gap of InAs, whereas the CBMs of the alloy lie outside the band gap of InAs over the entire composition range. This implies that the InAsxSbyP1‑x‑y/InAs HJs exhibit composition-tunable, type-II (staggered) band alignments. In addition, the conduction-band offset (CBO) and valence-band offset (VBO) of InAsSbP/InAs HJs both present the upward bowing trend, with the CBO curves appearing sharp and the VBO curves appearing smooth.

  8. First-principles band-structure calculations and X-ray photoelectron spectroscopy studies of the electronic structure of TlPb{sub 2}Cl{sub 5}

    Energy Technology Data Exchange (ETDEWEB)

    Khyzhun, O.Y., E-mail: khyzhun@ipms.kiev.ua [Institute for Problems of Materials Science, National Academy of Sciences of Ukraine, 3 Krzhyzhanivsky Street, Kyiv 03142 (Ukraine); Bekenev, V.L.; Denysyuk, N.M. [Institute for Problems of Materials Science, National Academy of Sciences of Ukraine, 3 Krzhyzhanivsky Street, Kyiv 03142 (Ukraine); Parasyuk, O.V. [Department of Inorganic and Physical Chemistry, Eastern European National University, 13 Voli Avenue, Lutsk 43025 (Ukraine); Fedorchuk, A.O. [Department of Inorganic and Organic Chemistry, Lviv National University of Veterinary Medicine and Biotechnologies, Pekarska St., 50, 79010 Lviv (Ukraine)

    2014-01-05

    Highlights: • Electronic structure of TlPb{sub 2}Cl{sub 5} is calculated by the FP-LAPW method. • The valence band is dominated by contributions of Cl 3p states. • Contributions of Pb 6p{sup *} states dominate at the bottom of the conduction band. • The FP-LAPW data allow concluding that TlPb{sub 2}Cl{sub 5} is an indirect-gap material. • XPS core-level and valence-band spectra of polycrystalline TlPb{sub 2}Cl{sub 5} are measured. -- Abstract: We report on first-principles calculations of total and partial densities of states of atoms constituting TlPb{sub 2}Cl{sub 5} using the full potential linearized augmented plane wave (FP-LAPW) method. The calculations reveal that the valence band of TlPb{sub 2}Cl{sub 5} is dominated by contributions of the Cl 3p-like states, which contribute mainly at the top of the valence band with also significant contributions throughout the whole valence-band region. In addition, the bottom of the conduction band of TlPb{sub 2}Cl{sub 5} is composed mainly of contributions of the unoccupied Pb 6p-like states. Our FP-LAPW data indicate that the TlPb{sub 2}Cl{sub 5} compound is an indirect-gap material with band gap of 3.42 eV. The X-ray photoelectron core-level and valence-band spectra for pristine and Ar{sup +} ion-irradiated surfaces of a TlPb{sub 2}Cl{sub 5} polycrystalline sample were measured. The measurements reveal high chemical stability and confirm experimentally the low hygroscopicity of TlPb{sub 2}Cl{sub 5} surface.

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

    International Nuclear Information System (INIS)

    The band structure of GdCo2, GdRh2, GdIr2 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

  10. Assessment through first-principles calculations of an intermediate-band photovoltaic material based on Ti-implanted silicon: Interstitial versus substitutional origin

    Science.gov (United States)

    Sánchez, K.; Aguilera, I.; Palacios, P.; Wahnón, P.

    2009-04-01

    Quantum calculations based on density-functional theory are carried out with the aim of discovering the origin of the electronic properties of Ti-implanted Si. This compound is a potential kind of intermediate-band photovoltaic material. Experimental results show a donor level at a few tenths of an eV below the conduction band for this compound. This could correspond to the electronic transition from an intermediate band to the conduction band of the host silicon. The structural, energetic, and electronic properties of several possible configurations appearing from the implantation of Ti on Si are calculated at different dilution levels in order to agree with the experimental conditions. Among the implantation processes, all of which are energetically unfavorable, interstitial Ti setting implies the energetic balance closest to the equilibrium, which agrees with the experimental measurements. Our conclusions predict that interstitial Ti atoms are responsible for the electronic transition found from the measurements, forecasting that a band fulfilling all the requirements of an intermediate-band material is formed in the compound. The optical absorption coefficient of an interstitially Ti-implanted Si compound is shown to illustrate the photoabsorption enhancement achieved in the main part of the solar spectrum with regard to bulk Si.

  11. 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)

    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

  12. Spectroscopic and electrical calculation of band alignment between atomic layer deposited SiO2 and β-Ga2O3 (2¯01)

    International Nuclear Information System (INIS)

    The energy band alignment between atomic layer deposited (ALD) SiO2 and β-Ga2O3 (2¯01) is calculated using x-ray photoelectron spectroscopy and electrical measurement of metal-oxide semiconductor capacitor structures. The valence band offset between SiO2 and Ga2O3 is found to be 0.43 eV. The bandgap of ALD SiO2 was determined to be 8.6 eV, which gives a large conduction band offset of 3.63 eV between SiO2 and Ga2O3. The large conduction band offset makes SiO2 an attractive gate dielectric for power devices

  13. LDA+DMFT calculations of X-ray absorption and x-ray circular dichroism spectra: Role of valence-band correlations

    Energy Technology Data Exchange (ETDEWEB)

    Sipr, Ondrej; Simunek, Antonin [Institute of Physics AS CR, Cukrovarnicka 10, Prague (Czech Republic); Minar, Jan; Ebert, Hubert [Universitaet Muenchen (Germany)

    2010-07-01

    L{sub 2,3}-edge XAS and XMCD spectra of 3d elements are calculated via a self-consistent LDA+DMFT method (including thus valence-band correlations). It is found that the asymmetry of the calculated XAS white lines increases upon inclusion of the correlations for Fe and Co but not for Ni. The change in the height of the L{sub 3} and L{sub 2} peaks in the XMCD spectra is in a good agreement with the change of the orbital magnetic moment caused by adding the valence-band correlations. As a whole, adding valence-band correlations improves the agreement between the theory and experiment but visible differences still remain. Therefore, a core hole is additionally accounted for via the final state approximation and the impact of such a procedure is assessed.

  14. Surface alloying in the Sn/Ni(111) system studied by synchrotron radiation photoelectron valence band spectroscopy and ab-initio density of states calculations

    Energy Technology Data Exchange (ETDEWEB)

    Karakalos, S.; Ladas, S. [Department of Chemical Engineering, University of Patras and FORTH/ICE-HT, POB 1414, 26504 Rion (Patras) (Greece); Janecek, P.; Sutara, F.; Nehasil, V. [Department of Electronic and Vacuum Physics, Charles University, V.Holesovickach 2, 18000 Prague 8 (Czech Republic); Tsud, N. [Sincrotrone Trieste, Strada Statale 14, km 163.5, 34012 Basovizza-Trieste (Italy); Prince, K. [Sincrotrone Trieste, Strada Statale 14, km 163.5, 34012 Basovizza-Trieste (Italy); INFM, Laboratorio TASC, in Area Science Park, Strada Statale 14, km 163.5, 34012 Basovizza-Trieste (Italy); Matolin, V. [Department of Electronic and Vacuum Physics, Charles University, V.Holesovickach 2, 18000 Prague 8 (Czech Republic); Chab, V. [Institute of Physics, Czech Academy of Sciences, Cucrovarnicka 10, 16200 Prague (Czech Republic); Papanicolaou, N.I. [Department of Physics, University of Ioannina, P.O. Box 1186, 45110 Ioannina (Greece)], E-mail: nikpap@uoi.gr; Dianat, A.; Gross, A. [Institute of Theoretical Chemistry, University of Ulm, D-89069 Ulm (Germany)

    2008-03-31

    Photoelectron spectroscopy using synchrotron radiation and ab-initio electronic structure calculations were used in order to describe the fine structure of the valence band in the Sn/Ni(111) system. The characteristic contributions of each metal in the valence band photoemission spectra obtained with a photon energy of 80 eV and their changes upon the formation of the ({radical}3 x {radical}3)R30{sup o} Sn/Ni(111) surface alloy were also born out in the calculated density-of-states curves in fair agreement with the experiments. The Sn-Ni interaction leads to a considerable broadening of the valence band width at the bimetallic surfaces.

  15. 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)

    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

  16. Calculation of the Energy-Band Structure of the Kronig-Penney Model Using the Nearly-Free and Tightly-Bound-Electron Approximations

    Science.gov (United States)

    Wetsel, Grover C., Jr.

    1978-01-01

    Calculates the energy-band structure of noninteracting electrons in a one-dimensional crystal using exact and approximate methods for a rectangular-well atomic potential. A comparison of the two solutions as a function of potential-well depth and ratio of lattice spacing to well width is presented. (Author/GA)

  17. 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.; Chantis, A.N.; van Schilfgaarde,, M.; Kotani, T.

    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...

  18. Calculated Hydroxyl A(sup 2)(Sigma) leads to...X(sup 2)II (0,0) Band Emission Rate Factors Applicable to Atmospheric Spectroscopy

    Science.gov (United States)

    Cageao, R. P.; Ha, Y. L.; Jiang, Y.; Morgan, M. F.; Yung, Y. L.; Sander, S. P.

    1996-01-01

    A calculation of the A(sup 2)(Sigma) leads to...X(sup 2)II (0,0) band emission rate factors and line center absorption cross sections of OH applicable to its measurement using solar resonant flourenscence in the terrestrial atmosphere is presented in this paper.

  19. Prediction model of band gap for inorganic compounds by combination of density functional theory calculations and machine learning techniques

    Science.gov (United States)

    Lee, Joohwi; Seko, Atsuto; Shitara, Kazuki; Nakayama, Keita; Tanaka, Isao

    2016-03-01

    Machine learning techniques are applied to make prediction models of the G0W0 band gaps for 270 inorganic compounds using Kohn-Sham (KS) band gaps, cohesive energy, crystalline volume per atom, and other fundamental information of constituent elements as predictors. Ordinary least squares regression (OLSR), least absolute shrinkage and selection operator, and nonlinear support vector regression (SVR) methods are applied with two levels of predictor sets. When the KS band gap by generalized gradient approximation of Perdew-Burke-Ernzerhof (PBE) or modified Becke-Johnson (mBJ) is used as a single predictor, the OLSR model predicts the G0W0 band gap of randomly selected test data with the root-mean-square error (RMSE) of 0.59 eV. When KS band gap by PBE and mBJ methods are used together with a set of predictors representing constituent elements and compounds, the RMSE decreases significantly. The best model by SVR yields the RMSE of 0.24 eV. Band gaps estimated in this way should be useful as predictors for virtual screening of a large set of materials.

  20. Experimental study and calculations of nitric oxide absorption in the ?(0,0) and ?(1,0) bands for strong temperature conditions

    International Nuclear Information System (INIS)

    Absorption spectra of nitric oxide in the ?(0,0) and ?(1,0) bands have been measured for hard temperature conditions up to 1700 K in order to validate a model for the simulation of these two bands. The good agreement between experiments and calculations (relative errors of 2-5% for the ?(0,0) band and 10-15% for the ?(1,0) band) consolidates the two important assumptions concerning the intermediate Hund's case between (a) and (b) for the X2? state of the ?(0,0) and ?(1,0) absorption bands and the use of collisional broadening parameters of ?(0,0) to simulate the ?(1,0) band. Using this simulation, a study of the Beer-Lambert law behavior at high temperature has been carried out. With the instrument resolution used for these experiments, it was shown that a correction of the Beer-Lambert law is necessary. To apply this technique for the measurements of NO concentrations inside the combustion chamber of an optical SI engine, a new formulation of the Beer-Lambert law has been introduced, since the modified form proposed in the literature is no longer applicable in the total column range of interest

  1. Band structure of silicene on the zirconium diboride (0001) thin film surface - convergence of experiment and calculations in the one-Si-atom Brillouin zone

    OpenAIRE

    Lee, Chi-Cheng; Fleurence, Antoine; Yamada-Takamura, Yukiko; Ozaki, Taisuke; Friedlein, Rainer

    2014-01-01

    So far, it represents a challenging task to reproduce angle-resolved photoelectron (ARPES) spectra of epitaxial silicene by first-principles calculations. Here, we report on the resolution of the previously controversial issue related to the structural configuration of silicene on the ZrB$_2$(0001) surface and its band structure. In particular, by representing the band structure in a large Brillouin zone associated with a single Si atom, it is found that the imaginary part of the one-particle...

  2. First-principles calculation of the band gap of AlxGa1¡-xN and InxGa1¡-xN

    Directory of Open Access Journals (Sweden)

    Roberto Núñez-González

    2008-01-01

    Full Text Available Ab-initio calculations of the band gap variation of AlxGa1¡xN and InxGa1¡xN ternary compounds were carried out using the Full-Potential Linearized Augmented Plane Waves (FLAPW method, within the Density Functional Theory (DFT. These nitrides were modeled in their wurtzite structure using the supercell method, for concentrations x = 0, 0.25, 0.50, 0.75 and 1.0. To optimize the cell parameters of the binary compounds we used the PBE96 (Perdew et al., Phys. Rev. Lett. 77 (1996 3865 exchange correlation functional. For the band structure calculations, we used both PBE96 and EV93 (Engel et al., Phys. Rev. B 47 (1993 13164 exchange correlation functionals. We considered experimental and calculated (with PBE96 lattice parameters to work out the electronic properties. We found that the fundamental gap is direct in all compounds. The calculation with EV93 functional gives a better band gap estimation for binary nitrides. The bowing parameter was also estimated obtaining the values b = 0.74 eV for AlxGa1¡xN and b = 2.12 eV for InxGa1¡xN.

  3. Precise band structure and Fermi-surface calculation for YBa2Cu3O7: Importance of three-dimensional dispersion

    International Nuclear Information System (INIS)

    With the appearance of angle-resolved photoemission data allowing the identification and measurement of the Fermi surface of the high-Tc cuprate superconductors, it is important to have precise local-density calculations with which to compare. We present well-converged local-density predictions of the band structure and Fermi surface of YBa2Cu3O7, giving special attention to the position of the flat Cu-O chain-derived bands and the effect of the buckling of the Cu-O chain that is predicted by total-energy calculations and that has been inferred by an x-ray-scattering study. We emphasize the c-axis dispersion that will lead to apparent broadening of the Fermi surface in experiments interpreted in terms of a two-dimensional electronic structure

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

    International Nuclear Information System (INIS)

    This work reports on a theoretical study of superlattices based on Cd1-xZnxS 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 Cd1-xZnxS superlattices with use of the Kronig-Penney model. The electronic states and the electron effective masses of both ?1- and ?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.

  5. CALCULATION OF ELECTRONIC BAND STRUCTURE OF FERROELECTRIC SEMICONDUCTOR BISMUTH NIOBIUM OXYFLUORIDE (Bi2NbO5F) CRYSTAL

    OpenAIRE

    Erdinç, Bahattin; McCabe, Emma; Duran, Duygu; Secuk, Nurullah; Gülebağlan, Sinem; Doğan, Emel; Aycibin, Murat; Akkuş, Harun

    2014-01-01

    In this study, the geometric structural optimization, electronic band structure and total density of states for electrons of ferroelectric Bi2NbO5F structure with space group Pca21 at room temperature have been investigated by Augmented Plane Wave method (APW) using the density functional theory (DFT) under the local density approximation (LDA). The ground state properties of ferroelectric Bi2NbO5F structure are studied. The computed ground state properties and experimental results are consis...

  6. Direct band structure measurement of BeO, MgO and CaO and comparison with density functional calculations

    International Nuclear Information System (INIS)

    Full text: The light alkaline-earths form an interesting series of metal oxides from a chemical and structural perspective. Calcium and magnesium oxides are often considered 'ideal' ionic solids and occur naturally in cubic rocksalt structures, whilst beryllium oxide displays some properties typical of covalent solids and occurs in the hexagonal wurtzite structure. A number of theoretical investigations of the electronic structure of these oxides have been reported in the literature (see, for example, Kotani and Akai), and compared with available optical and photoemission measurements. However, these techniques do not reveal the complete band structure and cannot always be compared directly with the calculations. A thorough test of various theoretical models requires measurement of the full band-dispersions of these oxides. Towards this end, some progress has been made by Tjeng et al. using angle-resolved photoemission on MgO, but to our knowledge, similar experiments have not been performed for the other alkaline-earth oxides. We report direct measurements of the full band dispersions of BeO, MgO and CaO using electron momentum spectroscopy and compare our results with LCAO calculations using CRYSTAL98 software. Such comparisons can be used to critically assess the quantitative accuracy of various approximations used in current density functional theories

  7. Estimation of forbidden band widths in CuGa(SxSe1-x)2 solid solutions on calculated total densities of electronic states

    International Nuclear Information System (INIS)

    Using method of local coherent potential one calculated the local partial and total densities of electronic states of CuGa(SxSe1-x)2 solid solutions (x = 0, 0.17, 0.33, 0.50, 0.67, 0.83, 1.0) and in approximation of a virtual crystal. Parameters of the crystalline lattice of the investigated chalcopyrite solid solutions were calculated using the Jaffe and Zunger theory with application of tetrahedral Poling radii. Evaluation of Eg linear forbidden band width shows Eg linear dependence on sulfur x concentration in anion sublattice. It corresponds to the experimental data, but Eg values in the calculations turned to be by 0.5 eV smaller than the experimental ones

  8. Rain Rate-Radar Reflectivity Relationship for Drop Size Distribution and Rain Attenuation Calculation of Ku Band Signals

    Directory of Open Access Journals (Sweden)

    Govardhani.Immadi

    2014-05-01

    Full Text Available With the increased demand for long distance Tele communication day by day, satellite communication system was developed. Satellite communications utilize L, C, Ku and Ka bands of frequency to fulfil all the requirements. Utilization of higher frequencies causes severe attenuation due to rain. Rain attenuation is noticeable for frequencies above 10ghz. Amount of attenuation depends on whether the operating wave length is comparable with rain drop diameter or not. In this paper the main focus is on drop size distribution using empirical methods, especially Marshall and Palmer distributions. Empirical methods deal with power law relation between the rain rate(mm/h and radar reflectivity(dBz. Finally it is discussed about the rain rate variation, radar reflectivity, drop size distribution, that is made for two rain events at K L University, Vijayawada on 4th September 2013 and on 18 th August 2013.

  9. Semiclassical calculations of half-widths and line shifts for transitions in the 30012←00001 and 30013←00001 bands of CO2. III: Self collisions

    International Nuclear Information System (INIS)

    This paper is the third in a series devoted to accurate semi-empirical calculations of pressure-broadened half-widths, pressure-induced line shifts, and the temperature dependence of the half-widths of carbon dioxide. In this work complex Robert-Bonamy (CRB) calculations were made for transitions in two of the Fermi-tetrad bands for self-collisions, i.e. the CO2-CO2 system. The intermolecular potential (IP) was adjusted to match measurements of the half-width, its temperature dependence, and the line shift. It is shown that small changes in the parameters describing the IP lead to noticeable changes in the line shape parameters and that it is possible to find a set of IP parameters, which, when used in the CRB formalism, yield half-widths, their temperature dependence, and line shifts in excellent agreement with measurement. This work demonstrates that this agreement can be obtained if the atom-atom potential is expanded to high order and rank (here 20 4 4), the real and imaginary (S1 and Im(S2)) components are retained, and the determination of the trajectories is made by solving Hamilton's equations. It was found that the temperature dependence of the half-width is sensitive to the range of temperatures used in the fit and that the vibrational dependence of the line shape parameters for these two bands is very small. Databases of the half-width, its temperature dependence, and the line shift for the atmospheres of Venus (296-700 K fit range for the temperature exponents of the half-widths) and Mars (125-296 K fit range for the temperature exponents of the half-widths) are provided. The calculations are compared with the measured data for the bands under study.

  10. Photolysis rate coefficients in the upper atmosphere: Effect of line by line calculations of the O2 absorption cross section in the Schumann-Runge bands

    International Nuclear Information System (INIS)

    A line by line (LBL) method to calculate highly resolved O2 absorption cross sections in the Schumann-Runge (SR) bands region was developed and integrated in the widely used Tropospheric Ultraviolet Visible (TUV) model to calculate accurate photolysis rate coefficients (J values) in the upper atmosphere at both small and large solar zenith angles (SZA). In order to obtain the O2 cross section between 49,000 and 57,000cm-1, an algorithm which considers the position, strength, and half width of each spectral line was used. Every transition was calculated by using the HIgh-resolution TRANsmission molecular absorption database (HITRAN) and a Voigt profile. The temperature dependence of both the strength and the half widths was considered within the range of temperatures characteristic of the US standard atmosphere, although the results show a very good agreement also at 79K. The cross section calculation was carried out on a 0.5cm-1 grid and the contributions from all the lines lying at +/-500cm-1 were considered for every wavelength. Both the SR and the Herzberg continuums were included. By coupling the LBL method to the TUV model, full radiative transfer calculations that compute J values including Rayleigh scattering at high altitudes and large SZA can now be done. Thus, the J values calculations were performed for altitudes from 0 to 120km and for SZA up to 89o. The results show, in the JO2 case, differences of more than +/-10% (e.g. at 96km and 30o) when compared against the last version of the TUV model (4.4), which uses the Koppers and Murtagh parameterization for the O2 cross section. Consequently, the J values of species with cross sections overlapping the SR band region show variable differences at lower altitudes. Although many species have been analyzed, the results for only four of them (O2, N2O, HNO3, CFC12) are presented. Due to the fact that the HNO3 absorption cross section extends up to 350nm this molecule was used to verify the consistency of the new TUV-LBL at lower altitudes. Thus, it shows differences up to 5.7% at 21km but 0% in the troposphere. Because of the more accurate consideration of the Rayleigh scattering the distribution of the actinic flux in its direct and diffuse components (in the SR bands wavelength interval) is also modified

  11. Stability and band gaps of InGaAs, BGaAs, and BInGaAs alloys: Density-functional supercell calculations

    International Nuclear Information System (INIS)

    The influence of arrangement and content of substituents (B, In) in BGaAs, InGaAs, and BInGaAs alloys on the stabilities and band gaps is investigated using density-functional supercell calculations. The stability of ternary alloys decreases from InGaAs over BGaAs to GaAsN. Typical substituent structures show the following stability order: isolated substituents - [110] chains - clusters - twisted [111] chains - (200/211) arrangements (most stable). This is valid for both the In- and B-poor as well as the In- and B-rich alloys. From the fact that grown InGaAs provides a different gap than the most stable arrangement one can conclude that other structures (isolated indium atoms or InmAs clusters) are formed during the growth. Simultaneous substitutions (BInGaAs) of larger (In) and smaller (B) atoms prefer arrangements in larger distances (220) for isovalent boron substitution and in In-B bonds for antisite boron substitution. The high degree boron antisite substitution induces partially occupied acceptor bands which lead to a strong reduction of the band gap in comparison to the isovalent substitution. (copyright 2007 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  12. A modified band approach for the accurate calculation of on-line photolysis rates in stratospheric-tropospheric Chemical Transport Models

    Directory of Open Access Journals (Sweden)

    J. E. Williams

    2006-05-01

    Full Text Available Here we present an efficient and accurate method for the online calculation of photolysis rates relevant to both the stratosphere and troposphere for use in global Chemistry Transport Models. The method is a modified version of the band model introduced by Landgraf and Crutzen (1998 which has been updated to improve the performance of the approach for solar zenith angles >75 without the use of any implicit parameterisations. For this purpose, additional sets of band parameters have been defined for instances where the incident angle of the light beam is between 7593, in conjunction with a scaling component for the far UV region of the spectrum (?=176.6202.0 nm. For incident angles between 8593 we introduce a modification for pseudo-sphericity that improves the accuracy of the 2-stream approximation. We show that this modified version of PIFM is accurate for angles <93 by comparing the resulting height resolved actinic fluxes with a recently developed full spherical reference model. We also show that the modified band method is more accurate than the original, with errors generally being 10% throughout the atmospheric column for a diverse range of chemical species. Moreover, we perform certain sensitivity studies that indicate it is robust and performs well over a wide range of conditions relevant to the atmosphere.

  13. Interfacial Properties of Monolayer and Bilayer MoS2 Contacts with Metals: Beyond the Energy Band Calculations

    OpenAIRE

    Zhong, Hongxia; Ni, Zeyuan; Wang, Yangyang; Ye, Meng; Song, Zhigang; Pan, Yuanyuan; Quhe, Ruge; Yang, Jinbo; Yang, Li; Shi, Junjie; Lu, Jing

    2015-01-01

    Although many prototype devices based on two-dimensional (2D) MoS2 have been fabricated and wafer scale growth of 2D MoS2 has been realized, the fundamental nature of 2D MoS2-metal contacts has not been well understood yet. We provide a comprehensive ab initio study of the interfacial properties of a series of monolayer (ML) and bilayer (BL) MoS2-metal contacts (metal = Sc, Ti, Ag, Pt, Ni, and Au). A comparison between the calculated and observed Schottky barrier heights (SBHs) suggests that ...

  14. Calculation of the ground-state ionization energy for shallow donors in n-Ge single crystals within the Δ1 - model for the conduction band

    International Nuclear Information System (INIS)

    On the basis of the Ritz variational method, the ionization energies for the ground states of Sb, P, and As donors in n-Ge single crystals are calculated in the framework of the Δ1-model for the conduction band and taking the dispersion law anisotropy and the chemical shift into account. A comparison of theoretical results with corresponding experimental data shows that the model of impurity's Coulomb potential can be used as a rough approximation only for Sb impurities in Ge, making no allowance for the chemical shift. For the P and As impurities, when the potential field of an impurity ion is not Coulombic, the calculations have to be carried out with regard for a chemical shift

  15. Electronic band structure calculations on thin films of the L21 full Heusler alloys X2YSi (X, Y = Mn, Fe, and Co): Toward spintronic materials

    International Nuclear Information System (INIS)

    To design half-metallic materials in thin film form for spintronic devices, the electronic structures of full Heusler alloys (Mn2FeSi, Fe2MnSi, Fe2FeSi, Fe2CoSi, and Co2FeSi) with an L21 structure have been investigated using density functional theory calculations with Gaussian-type functions in a periodic boundary condition. Considering the metal composition, layer thickness, and orbital symmetries, a 5-layered Co2FeSi thin film, whose surface consists of a Si layer, was found to have stable half-metallic nature with a band gap of ca. 0.6 eV in the minority spin state. Using the group theory, the difference between electronic structures in bulk and thin film conditions was discussed. - Highlights: ► Electronic band structure calculations of L21 full Heusler alloy thin films. ► Spintronic materials. ► Electronic properties dependency on layer thickness.

  16. Effect of unoxidized residual Al at the boundary of Co/Al-oxide/Co junction on TMR estimated by LMTO band calculation

    International Nuclear Information System (INIS)

    The magneto-resistance effect of Co/Al-oxide/Co tunneling junction is evaluated by a first-principles band calculation. To clarify the effect of unoxidized Al in the Al-oxide layer on the Co layer, we calculated the electronic structures of the junction with a local density approximation using the LMTO-ASA method. Periodic superlattices which consist of layers separated by vacant layers were used for the conventional calculation method. The magneto-resistance ratio, ?R/R, was estimated by the equation ?R/R = 2P 1 P 2/(P 1 + P 2), where P 1 is the polarization of a boundary Co atom on one side of a layer and P 2 is the polarization of a Co or Al atom with a vacant layer on the other side. The polarization of Co atoms near the boundary between the Co and Al layers decreases greatly due to the paramagnetic Al, although the Al was polarized by the ferromagnetic Co. These changes of polarization affect the magneto-resistance ratio with calculations indicating that the ratio is reduced by half for two atomic layers of residual Al

  17. Calibrating transition-metal energy levels and oxygen bands in first-principles calculations: Accurate prediction of redox potentials and charge transfer in lithium transition-metal oxides

    Science.gov (United States)

    Seo, Dong-Hwa; Urban, Alexander; Ceder, Gerbrand

    2015-09-01

    Transition-metal (TM) oxides play an increasingly important role in technology today, including applications such as catalysis, solar energy harvesting, and energy storage. In many of these applications, the details of their electronic structure near the Fermi level are critically important for their properties. We propose a first-principles-based computational methodology for the accurate prediction of oxygen charge transfer in TM oxides and lithium TM (Li-TM) oxides. To obtain accurate electronic structures, the Heyd-Scuseria-Ernzerhof (HSE06) hybrid functional is adopted, and the amount of exact Hartree-Fock exchange (mixing parameter) is adjusted to reproduce reference band gaps. We show that the HSE06 functional with optimal mixing parameter yields not only improved electronic densities of states, but also better energetics (Li-intercalation voltages) for LiCo O2 and LiNi O2 as compared to the generalized gradient approximation (GGA), Hubbard U corrected GGA (GGA +U ), and standard HSE06. We find that the optimal mixing parameters for TM oxides are system specific and correlate with the covalency (ionicity) of the TM species. The strong covalent (ionic) nature of TM-O bonding leads to lower (higher) optimal mixing parameters. We find that optimized HSE06 functionals predict stronger hybridization of the Co 3 d and O 2 p orbitals as compared to GGA, resulting in a greater contribution from oxygen states to charge compensation upon delithiation in LiCo O2 . We also find that the band gaps of Li-TM oxides increase linearly with the mixing parameter, enabling the straightforward determination of optimal mixing parameters based on GGA (α =0.0 ) and HSE06 (α =0.25 ) calculations. Our results also show that G0W0@GGA +U band gaps of TM oxides (M O ,M =Mn ,Co ,Ni ) and LiCo O2 agree well with experimental references, suggesting that G0W0 calculations can be used as a reference for the calibration of the mixing parameter in cases when no experimental band gap has been reported.

  18. Study of morphology effects on magnetic interactions and band gap variations for 3d late transition metal bi-doped ZnO nanostructures by hybrid DFT calculations

    Science.gov (United States)

    Datta, Soumendu; Kaphle, Gopi Chandra; Baral, Sayan; Mookerjee, Abhijit

    2015-08-01

    Using density functional theory (DFT) based electronic structure calculations, the effects of morphology of semiconducting nanostructures on the magnetic interaction between two magnetic dopant atoms as well as a possibility of tuning band gaps have been studied in the case of the bi-doped (ZnO)24 nanostructures with the impurity dopant atoms of the 3d late transition metalsMn, Fe, Co, Ni, and Cu. To explore the morphology effect, three different structures of the host (ZnO)24 nano-system, having different degrees of spatial confinement, have been considered: a two dimensional nanosheet, a one dimensional nanotube, and a finite cage-shaped nanocluster. The present study employs hybrid density functional theory to accurately describe the electronic structure of all the systems. It is shown here that the magnetic coupling between the two dopant atoms remains mostly anti-ferromagnetic in the course of changing the morphology from the sheet geometry to the cage-shaped geometry of the host systems, except for the case of energetically most stable bi-Mn doping, which shows a transition from ferromagnetic to anti-ferromagnetic coupling with decreasing aspect ratio of the host system. The effect of the shape change, however, has a significant effect on the overall band gap variations of both the pristine as well as all the bi-doped systems, irrespective of the nature of the dopant atoms and provides a means for easy tunability of their optoelectronic properties.

  19. Study of morphology effects on magnetic interactions and band gap variations for 3d late transition metal bi-doped ZnO nanostructures by hybrid DFT calculations

    International Nuclear Information System (INIS)

    Using density functional theory (DFT) based electronic structure calculations, the effects of morphology of semiconducting nanostructures on the magnetic interaction between two magnetic dopant atoms as well as a possibility of tuning band gaps have been studied in the case of the bi-doped (ZnO)24 nanostructures with the impurity dopant atoms of the 3d late transition metals—Mn, Fe, Co, Ni, and Cu. To explore the morphology effect, three different structures of the host (ZnO)24 nano-system, having different degrees of spatial confinement, have been considered: a two dimensional nanosheet, a one dimensional nanotube, and a finite cage-shaped nanocluster. The present study employs hybrid density functional theory to accurately describe the electronic structure of all the systems. It is shown here that the magnetic coupling between the two dopant atoms remains mostly anti-ferromagnetic in the course of changing the morphology from the sheet geometry to the cage-shaped geometry of the host systems, except for the case of energetically most stable bi-Mn doping, which shows a transition from ferromagnetic to anti-ferromagnetic coupling with decreasing aspect ratio of the host system. The effect of the shape change, however, has a significant effect on the overall band gap variations of both the pristine as well as all the bi-doped systems, irrespective of the nature of the dopant atoms and provides a means for easy tunability of their optoelectronic properties

  20. RPC Calculations for K-forbidden Transitions in 183W, Evidence for Large Inertial Parameter Connected with High-lying Rotational Bands

    International Nuclear Information System (INIS)

    Recent measurements have shown that the transitions deexciting the 453 keV 7/2- level in 183W to the K = 1/2- and 3/2- bands are strongly retarded. The data for B(M1) and B(E2) are analyzed in terms of the RPC model (rotation + particle motion + coupling). With the ΔK = 1 (Coriolis) coupling, the K-forbidden M1-transitions proceed via admixtures of high-lying 5/2- bands. A reasonable and unambiguous fit to the data is obtained by varying the strength of the coupling. Allowing for various uncertainties and corrections, one finds that the inertial parameter (the inverse of the coupling constant, i. e. 2J(2π)2/(ℎ)2 may have values between roughly 1 and 3 times the rigid rotator value of 2J(2π)2/(ℎ)2, thus being unexpectedly large. Calculations with the ΔK=2 coupling were also performed and turn out not to give better agreement with experiment

  1. Different doping from apical and planar oxygen vacancies in Ba2CuO4-? and La2CuO4-?: First-principles band structure calculations

    Science.gov (United States)

    Jarlborg, T.; Barbiellini, B.; Markiewicz, R. S.; Bansil, A.

    2012-12-01

    First-principles band structure calculations for large supercells of Ba2CuO4-? and La2CuO4-? with different distributions and concentrations of oxygen vacancies show that the effective doping on copper sites strongly depends on where the vacancy is located. A vacancy within the Cu layer produces a weak doping effect while a vacancy located at an apical oxygen site acts as a stronger electron dopant on the copper layers and gradually brings the electronic structure close to that of La2-xSrxCuO4. These effects are robust and only depend marginally on lattice distortions. Our results show that deoxygenation can reduce the effect of traditional La/Sr or La/Nd substitutions. Our study clearly identifies location of the dopant in the crystal structure as an important factor in doping of the cuprate planes.

  2. Chemical state analysis of heat-treated 6, 13-bis(triisopropylsilylethynyl) pentacene investigated by XPS valence band spectra, XANES spectra and first-principles calculation

    International Nuclear Information System (INIS)

    X-ray photoelectron spectroscopy (XPS) valence band spectra reflect the chemical bonding states. To take this advantage, we tried to interpret experimental spectra by the occupied density of states (DOS) based on first principles calculation. In this work, we discussed XPS and X-ray Absorption Near Edge Structure (XANES) spectra of 6, 13-bis(triisopropylsilylethynyl) pentacene (TIPS-Pen), which is well known as an organic semiconductor. We studied chemical structure change of TIPS-Pen caused by heat-treatment at 300degC under nitrogen and under the air. It has been suggested that the structural change of pentacene skeleton by Diels-Alder type reaction occurs in both cases. In addition, the sample heat-treated under the air showed desorption of the isopropyl group and increase of oxygen concentration. (author)

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

    International Nuclear Information System (INIS)

    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)

  4. Optimization of the Jastrow factor using the random-phase approximation and a similarity-transformed Hamiltonian: Application to band-structure calculation for some semiconductors and insulators

    International Nuclear Information System (INIS)

    Based on the random-phase approximation and the transcorrelated (TC) method, we optimize the Jastrow factor together with one-electron orbitals in the Slater determinant in the correlated wave function with a new scheme for periodic systems. The TC method is one of the promising wave function theories for first-principles electronic structure calculation, where the many-body wave function is approximated as a product of a Slater determinant and a Jastrow factor, and the Hamiltonian is similarity-transformed by the Jastrow factor. Using this similarity-transformed Hamiltonian, we can optimize the one-electron orbitals without evaluating 3N-dimensional integrations for the N-electron system. In contrast, optimization of the Jastrow factor within the framework of the TC method is computationally much more expensive and has not been performed for solid-state calculations before. In this study, we also benefit from the similarity-transformation in optimizing the Jastrow factor. Our optimization scheme is tested in applications to some solids from narrow-gap semiconductors to wide-gap insulators, and it is verified that the band gap of a wide-gap insulator and the lattice constants of some solids are improved by this optimization with reasonable computational cost

  5. Estimation of various scattering parameters and 2-DEG mobilities from electron mobility calculations in the three conduction bands , L and X of gallium arsenide

    Indian Academy of Sciences (India)

    Sonal Singhal; A K Saxena; S Dasgupta

    2007-10-01

    The electron drift mobility in conduction band of GaAs has been calculated before, but for the first time, we have made attempts to estimate the electron mobilities in higher energy L and X minima. We have also calculated the value of mobility of two-dimensional electron gas needed to predict hetero-structure device characteristics using GaAs. Best scattering parameters have been derived by close comparison between experimental and theoretical mobilities. Room temperature electron mobilities in , L and X valleys are found to be nearly 9094, 945 and 247 cm2 /V-s respectively. For the above valleys, the electron masses, deformation potentials and polar phonon temperatures have been determined to be (0.067, 0.22, 0.39m 0 ), (8.5, 9.5, 6.5 eV), and (416, 382, 542 K) as best values, respectively. The 2-DEG electron mobility in minimum increases to 1.54 × 106 from 1.59 × 105 cm2 /V-s (for impurity concentration of 1014 cm-3) at 10 K. Similarly, the 2-DEG electron mobility values in L and X minima are estimated to be 2.28 × 105 and 1.44 × 105 cm2 /V-s at 10 K, which are about ∼ 4.5 and ∼ 3.9 times higher than normal value with impurity scattering present.

  6. Optimization of the Jastrow factor using the random-phase approximation and a similarity-transformed Hamiltonian: application to band-structure calculation for some semiconductors and insulators.

    Science.gov (United States)

    Ochi, Masayuki; Sodeyama, Keitaro; Tsuneyuki, Shinji

    2014-02-21

    Based on the random-phase approximation and the transcorrelated (TC) method, we optimize the Jastrow factor together with one-electron orbitals in the Slater determinant in the correlated wave function with a new scheme for periodic systems. The TC method is one of the promising wave function theories for first-principles electronic structure calculation, where the many-body wave function is approximated as a product of a Slater determinant and a Jastrow factor, and the Hamiltonian is similarity-transformed by the Jastrow factor. Using this similarity-transformed Hamiltonian, we can optimize the one-electron orbitals without evaluating 3N-dimensional integrations for the N-electron system. In contrast, optimization of the Jastrow factor within the framework of the TC method is computationally much more expensive and has not been performed for solid-state calculations before. In this study, we also benefit from the similarity-transformation in optimizing the Jastrow factor. Our optimization scheme is tested in applications to some solids from narrow-gap semiconductors to wide-gap insulators, and it is verified that the band gap of a wide-gap insulator and the lattice constants of some solids are improved by this optimization with reasonable computational cost. PMID:24559343

  7. Cathode catalysts for fuel cell development: A theoretical study based on band structure calculations for tungsten nitride and cobalt tungsten nitrides

    International Nuclear Information System (INIS)

    Band structure calculations were performed for tungsten nitride, cobalt tungsten nitrides, and platinum slabs. The major requirements for the development of a superior cathode catalyst are: (1) that the Fermi level of the cathode catalyst is close to the energy level of the lowest unoccupied molecular orbital of O2, the lowest unoccupied atomic orbital of an oxygen atom, and the lowest unoccupied atomic orbital of a hydrogen atom so that they can readily interact with one another; and (2) that the cathode catalysts have smaller ΔE value which represent the difference between the Fermi level and the peak position of the density of states of the Op orbital of O2 adsorbed on the catalyst. The active site structures of cobalt tungsten nitrides for activation of the oxygen reduction reaction were found to have the surface structure of Co-O-Co, which lowered the unoccupied orbital of the oxygen atom to approximately that of the Fermi level. However, this structure concomitantly lowered the Fermi level, which resulted in an increase in ΔE. Consequently, the optimal cathode catalyst regarding the surface conformation contains a Co-O-Co structure that is dispersed on the surface of the cobalt tungsten nitride. The cobalt tungsten oxynitride exhibited a catalytic activity for the oxygen reduction reaction. A linear dependence is observed between the ΔE and the oxygen reduction reaction offset potentials of the tungsten nitride, cobalt tungsten nitride, cobalt tungsten oxynitride, and platinum.

  8. Photodissociation of water. II. Wave packet calculations for the photofragmentation of H2O and D2O in the B band

    Science.gov (United States)

    van Harrevelt, Rob; van Hemert, Marc C.

    2000-04-01

    A complete three-dimensional quantum mechanical description of the photodissociation of water in the B band, starting from its rotational ground state, is presented. In order to include B-X vibronic coupling and the B- Renner-Teller coupling, diabatic electronic states have been constructed from adiabatic electronic states and matrix elements of the electronic angular momentum operators, following the procedure developed by A. J. Dobbyn and P. J. Knowles [Mol. Phys. 91, 1107 (1997)], using the ab initio results discussed in the preceding paper. The dynamics is studied using wave packet methods, and the evolution of the time-dependent wave function is discussed in detail. Results for the H2O and D2O absorption spectra, OH(A)/OH(X) and OD(A)/OD(X) branching ratios, and rovibrational distributions of the OH and OD fragments are presented and compared with available experimental data. The present theoretical results agree at least qualitatively with the experiments. The calculations show that the absorption spectrum and the product state distributions are strongly influenced by long-lived resonances on the adiabatic B state. It is also shown that molecular rotation plays an important role in the photofragmentation process, due to both the Renner-Teller B-X mixing, and the strong effect of out-of-plane molecular rotations (K>0) on the dynamics at near linear HOH and HHO geometries.

  9. Study of SO2 line parameters with a quantum cascade laser spectrometer around 1090cm-1: Comparison with calculations of the ν1 and ν1+ν2-ν2 bands of 32SO2 and the ν1 band of 34SO2

    International Nuclear Information System (INIS)

    SO2 spectra have been recorded with a quantum cascade laser spectrometer at 9μm. Line positions, line strengths and self-broadening coefficients of 42 lines have been precisely determined. All these parameters have shown some discrepancies with those of the HITRAN database. Moreover several lines found in this study were not present in this database. In order to have a complete line list of transitions of SO2 appearing into the recorded spectra, we have performed a new calculation of the ν1 band of 32SO2, the ν1+ν2-ν2 band of 32SO2 and the ν1 band of 34SO2. This new calculation demonstrates a considerable improvement of the calculations of synthetic spectra of SO2. These new calculations improve the positions (up to 0.03cm-1), the intensities (up to 30%) and the self-broadening coefficients (up to 100%) of the ν1 band of 32SO2 with respect to HITRAN database and permit to obtain a complete set of data for the ν1+ν2-ν2 band of 32SO2 and the ν1 band of 34SO2 where the positions and strengths are in very good agreement with experimental data

  10. Nature of the band gap of halide perovskites ABX3 (A = CH3NH3, Cs; B = Sn, Pb; X = Cl, Br, I): First-principles calculations

    Science.gov (United States)

    Yuan, Ye; Xu, Run; Xu, Hai-Tao; Hong, Feng; Xu, Fei; Wang, Lin-Jun

    2015-11-01

    The electronic structures of cubic structure of ABX3(A=CH3NH3, Cs; B=Sn, Pb; X=Cl, Br, I) are analyzed by density functional theory using the Perdew-Burke-Ernzerhof exchange-correlation functional and using the Heyd-Scuseria-Ernzerhof hybrid functional. The valence band maximum (VBM) is found to be made up by an antibonding hybridization of B s and X p states, whereas bands made up by the π antibonding of B p and X p states dominates the conduction band minimum (CBM). The changes of VBM, CBM, and band gap with ion B and X are then systematically summarized. The natural band offsets of ABX3 are partly given. We also found for all the ABX3 perovskite materials in this study, the bandgap increases with an increasing lattice parameter. This phenomenon has good consistency with the experimental results. Project supported by the National Natural Science Foundation of China (Grant No. 11375112).

  11. Spectroscopic and electrical calculation of band alignment between atomic layer deposited SiO{sub 2} and β-Ga{sub 2}O{sub 3} (2{sup ¯}01)

    Energy Technology Data Exchange (ETDEWEB)

    Jia, Ye; Zeng, Ke; Singisetti, Uttam, E-mail: uttamsin@buffalo.edu [Electrical Engineering Department, University at Buffalo, Buffalo, New York 14260 (United States); Wallace, Joshua S.; Gardella, Joseph A [Chemistry Department, University at Buffalo, Buffalo, New York 14260 (United States)

    2015-03-09

    The energy band alignment between atomic layer deposited (ALD) SiO{sub 2} and β-Ga{sub 2}O{sub 3} (2{sup ¯}01) is calculated using x-ray photoelectron spectroscopy and electrical measurement of metal-oxide semiconductor capacitor structures. The valence band offset between SiO{sub 2} and Ga{sub 2}O{sub 3} is found to be 0.43 eV. The bandgap of ALD SiO{sub 2} was determined to be 8.6 eV, which gives a large conduction band offset of 3.63 eV between SiO{sub 2} and Ga{sub 2}O{sub 3}. The large conduction band offset makes SiO{sub 2} an attractive gate dielectric for power devices.

  12. 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, D.; 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.

  13. First-principles calculations of bismuth induced changes in the band structure of dilute Ga-V-Bi and In-V-Bi alloys: chemical trends versus experimental data

    Science.gov (United States)

    Polak, M. P.; Scharoch, P.; Kudrawiec, R.

    2015-09-01

    Bi-induced changes in the band structure of Ga-V-Bi and In-V-Bi alloys are calculated within the density functional theory (DFT) for alloys with Bi ≤3.7% and the observed chemical trends are discussed in the context of the virtual crystal approximation (VCA) and the valence band anticrossing (VBAC) model. It is clearly shown that the incorporation of Bi atoms into III-V host modifies both the conduction band (CB) and the valence band (VB). The obtained shifts of bands in GaP1-xBix, GaAs1-xBix, GaSb1-xBix, InP1-xBix, InAs1-xBix, and InSb1-xBix are respectively, 15, -29, -16, -27, -15, and -10 meV/%Bi for CB, 82, 62, 16, 79, 45, and 16 meV/%Bi for VB, and -17, -3, -2, -8, -6, and 14 meV/%Bi for spin-orbit split off band. The Bi-induced reduction of the band gap is very consistent with the available experimental data. The chemical trends observed in our calculations as well as in experimental data are very clear: in a sequence of alloys from III-P-Bi to III-Sb-Bi the Bi-induced changes in the band structure weaken. For dilute GaSb1-xBix and InSb1-xBix alloys the band structure modification, in the first approximation, can be described within the VCA, while for Ga-V-Bi and In-V-Bi alloys with V = As or P another phenomenological approach is needed to predict the Bi-induced changes in their band structure. We have found that a combination of the VCA with the VBAC model, which is widely applied for highly mismatched alloys, is suitable for this purpose. The chemical trends for III-V-Bi alloys observed in our DFT calculations are also exhibited by the coupling parameter {C}BiM, which describes the magnitude of interaction between Bi-induced levels and VB states in the VBAC model. This coupling parameter monotonously decreases along the sequence of alloys from III-P-Bi to III-Sb-Bi.

  14. Calculation of equilibria at elevated temperatures using the MINTEQ geochemical code

    Energy Technology Data Exchange (ETDEWEB)

    Smith, R.W.

    1988-12-01

    Coefficients and equations for calculating mineral hydrolysis constants, solubility products and formation constants for 60 minerals and 57 aqueous species in the 13 component thermodynamic system K/sub 2/O-Na/sub 2/O-CaO-MgO-FeO-Al/sub 2/O/sub 3/-SiO/sub 2/-CO/sub 2/-H/sub 2/O-HF-HCl-H/sub 2/S-H/sub 2/SO/sub 4/ are presented in a format suitable for inclusion in the MINTEQ computer code. The temperature functions presented for minerals are based on the MINTEQ data base at 25/degree/C and the integration of analytical heat capacity power functions. This approach ensures that the temperature functions join smoothly with the low-temperature data base. A new subroutine, DEBYE, was added to MINTEQ that is used to calculate the theoretical Debye-Hueckel parameters A and B as a function of temperature. In addition, this subroutine also calculates a universal value of the extended Debye-Hueckel parameter, b/sub i/, as a function of temperature. The coefficients and equations provide the capability to use MINTEQ to more accurately calculate water/rock equilibrium for temperatures of up to 250/degree/C, and in dilute, low-sulfate, near neutral groundwaters to 300/degree/C. 52 refs., 1 fig., 6 tabs.

  15. Photonic Bands

    Science.gov (United States)

    Sozuer, Huseyin Sami

    The propagation of electromagnetic waves in periodic dielectric media is studied. The convergence of the plane wave method is examined for different types of dielectric structures using two complementary methods. It is found that, although the two methods would yield the same band structure when the fields are expanded in an infinite series, they yield very different results when a finite number of terms are retained. This is attributed to the discontinuous nature of the dielectric function and of the electromagnetic fields. The poor convergence is responsible for many of the incorrect conclusions that have been drawn in earlier studies. It is shown that with a small number of plane wave basis, one can not only misidentify a pseudogap as a large gap, but also miss large gaps. The band structures of a variety of periodic structures are calculated. The connectedness of the dielectric components and the relative rms fluctuation of the dielectric function about its spatial average are found to be essential in observing a bandgap. One is led to dismiss the notion that the "roundness" of the Brillouin zone is of relevance. Two simple structures with the periodicity of the simple cubic lattice, amenable to microproduction at the submicron scale, are shown to have large gaps. The effective long wavelength dielectric constant is calculated and compared with the predictions of the effective medium and Maxwell-Garnett theories. When islands of one type of dielectric material are immersed in a host medium, the Maxwell-Garnett theory works well. On the other hand, when both materials are connected, the effective medium theory is reasonably accurate.

  16. Absorption intensity changes and frequency shifts of fundamental and first overtone bands for OH stretching vibration of methanol upon methanol-pyridine complex formation in CCl4: analysis by NIR/IR spectroscopy and DFT calculations.

    Science.gov (United States)

    Futami, Yoshisuke; Ozaki, Yasushi; Ozaki, Yukihiro

    2016-02-21

    Infrared (IR) and near infrared (NIR) spectra were measured for methanol and the methanol-pyridine complex in carbon tetrachloride. Upon the formation of the methanol-pyridine complex, the frequencies of both the fundamental and first overtone bands of the OH stretching vibration shifted to lower frequencies, and the absorption intensity of the fundamental increased significantly, while that of the first overtone decreased markedly. By using quantum chemical calculations, we estimated the absorption intensities and frequencies of the fundamental and first overtone bands for the OH stretching vibration based on the one-dimensional Schrdinger equation. The calculated results well reproduced the experimental results. The molecular vibration potentials and dipole moment functions of the OH stretching vibration modes were compared between methanol and the methanol-pyridine complex in terms of absorption intensity changes and frequency shifts. The large change in the dipole moment function was found to be the main cause for the variations in absorption intensity for the fundamental and first overtone bands. PMID:26862859

  17. First-principles energy band calculation of Ruddlesden-Popper compound Sr3Sn2O7 using modified Becke-Johnson exchange potential

    Science.gov (United States)

    Kamimura, Sunao; Obukuro, Yuki; Matsushima, Shigenori; Nakamura, Hiroyuki; Arai, Masao; Xu, Chao-Nan

    2015-12-01

    The electronic structure of Sr3Sn2O7 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.

  18. Spectra calculations in central and wing regions of CO2 IR bands between 10 and 20 ?m. III: atmospheric emission spectra

    International Nuclear Information System (INIS)

    A theoretical model for the prediction of CO2 absorption in both central and wing regions of infrared absorption bands was presented in the companion paper I. It correctly accounts for line-mixing effects and was validated by comparisons with laboratory spectra in the 600-1000 cm-1 region. This quality was confirmed using atmospheric transmissions measured by solar occultation experiments in the second paper. The present work completes these studies by now considering atmospheric emission in the 10-20 ?m range. Comparisons are made between computed atmospheric radiances and measurements obtained using four different Fourier transform experiments collecting spectra for nadir, up-looking, as well as limb (from balloon and satellite) geometries. Our results confirm that using a Voigt model can lead to very large errors that affect the spectrum more than 300 cm-1 away from the center of the CO2 ?2 band. They also demonstrate the capability of our model to represent accurately the radiances in the entire region for a variety of atmospheric paths. This success opens interesting perspectives for the sounding of pressure and temperature profiles, particularly at low altitudes. Another benefit of the quality of the model should be an increased accuracy in the retrieval of atmospheric state parameters from broad features in the measured spectra (clouds, aerosols, heavy trace gases)

  19. Revised vibrational band assignments for the experimental IR and Raman spectra of 2,3,4-trifluorobenzonitrile based on ab initio, DFT and normal coordinate calculations

    Science.gov (United States)

    Hiremath, C. S.; Kalkoti, G. B.; Aralakkanavar, M. K.

    2009-09-01

    In the present study, a systematic vibrational spectroscopic investigation for the experimental IR and Raman spectra of 2,3,4-trifluorobenzonitrile (TFB), aided by electronic structure calculations has been carried out. The electronic structure calculations - ab initio (RHF) and hybrid density functional methods (B3LYP) - have been performed with 6-31G* basis set. Molecular equilibrium geometries, electronic energies, IR intensities, harmonic vibrational frequencies, depolarization ratios and Raman activities have been computed. The results of the calculations have been used to simulate IR and Raman spectra for TFB that showed excellent agreement with the observed spectra. Potential energy distribution (PED) and normal mode analysis have also been performed. The assignments proposed based on the experimental IR and Raman spectra have been reviewed. A complete assignment of the observed spectra has been proposed.

  20. 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.

  1. Structural stability, electronic, mechanical and thermodynamical properties of CaNi2P2 and CaNi2Sb2 compounds by band structure calculation

    Science.gov (United States)

    Harish, R. Sugan; Jayalakshmi, D. S.; Viswanathan, E.; Sundareswari, M.

    2016-05-01

    The mechanical, electronic, thermodynamic properties and structural stability of tetragonal structured CaNi2P2 and CaNi2Sb2 intermetallic compounds has been studied using the FP-LAPW method based on density functional theory. The PBE-GGA exchange correlation has been applied. Using the computed elastic constants, various elastic moduli such as bulk, shear, Young’s modulus, Poisson’s ratio and anisotropy constant are calculated and discussed. Stability of the compounds is confirmed by using their elastic constants. Pugh’s ratio is calculated to analyze the mechanical nature of the compound.

  2. Surface alloying in the Sn/Ni(111) system studied by synchrotron radiation photoelectron valence band spectroscopy and ab-initio density of states calculations

    Czech Academy of Sciences Publication Activity Database

    Karakalos, S.; Ladas, S.; Janeček, P.; Šutara, F.; Nehasil, V.; Tsud, N.; Prince, K.; Matolín, V.; Cháb, Vladimír; Papanicolaou, N.I.; Dianat, A.; Gross, A.

    2008-01-01

    Roč. 516, č. 10 (2008), s. 2962-2965. ISSN 0040-6090 Institutional research plan: CEZ:AV0Z10100521 Keywords : surface alloys * electronic structure calculations * photoelectron spectroscopy * synchrotron radiation Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 1.884, year: 2008

  3. Mental Calculation Methods Used by 11-Year-Olds in Different Attainment Bands: A Reanalysis of Data from the 1987 APU Survey in the UK.

    Science.gov (United States)

    Foxman, Derek; Beishuizen, Meindert

    2002-01-01

    Reanalyzes data obtained in 1987 on mental calculation strategies used by 11-year-olds in England, Wales, and Northern Ireland. Classifies mental strategies developed in the past decade in international research. Compares frequency and effectiveness of the strategies used by pupils of different levels of attainment. Discusses basic arithmetic…

  4. Electronic band structure and optical properties of titanium oxyphosphates Li0.50Co0.25TiO(PO4) single crystals: An ab-initio calculations

    International Nuclear Information System (INIS)

    From the refined atomic positions obtained by Belmal et al. (2004) using X-ray diffraction for Li0.50Co0.25TiO(PO4), we have performed a structural optimization by minimizing the forces acting on the atoms keeping the lattice parameters fixed at the experimental values. With this relaxed (optimized) geometry we have performed a comprehensive theoretical study of electronic properties and dispersion of the linear optical susceptibilities using the full potential linear augmented plane wave (FP-LAPW) method. The generalized gradient approximation (GGA) exchange-correlation potential was applied. In addition, the Engel-Vosko generalized gradient approximation (EVGGA) was used for comparison with GGA because it is known that EVGGA approach yields better band splitting compared to the GGA. We have calculated the band structure, and the total and partial densities of states. The electron charge densities and the bonding properties were analyzed and discussed. The complex dielectric optical susceptibilities were discussed in detail. - Graphical abstract: It is shown that P is tetrahedrally coordinated by four O ions. Highlights: ? Comprehensive theoretical study of electronic and optical properties was performed. ? Using X-ray diffraction data we have performed a structural optimization. ? The electron charge densities and the bonding properties were analyzed and discussed. ? Fermi surface was analyzed since it is useful for predicting thermal, magnetic, and optical properties. ? The density of states at EF and the electronic specific heat coefficient were calculated.

  5. Electronic band structure calculations on thin films of the L2{sub 1} full Heusler alloys X{sub 2}YSi (X, Y = Mn, Fe, and Co): Toward spintronic materials

    Energy Technology Data Exchange (ETDEWEB)

    Mori, Hirotoshi, E-mail: mori.hirotoshi@ocha.ac.jp [Division of Advanced Sciences, Ocha-dai Academic Production, Ochanomizu University, 2-1-1 Ohtsuka, Bunkyo-ku, Tokyo 112-8610 (Japan); Odahara, Yosuke; Shigyo, Daisuke; Yoshitake, Tsuyoshi; Miyoshi, Eisaku [Graduate School of Engineering Sciences, Kyushu University, 6-1 Kasuga park, Kasuga, 816-8580 (Japan)

    2012-05-31

    To design half-metallic materials in thin film form for spintronic devices, the electronic structures of full Heusler alloys (Mn{sub 2}FeSi, Fe{sub 2}MnSi, Fe{sub 2}FeSi, Fe{sub 2}CoSi, and Co{sub 2}FeSi) with an L2{sub 1} structure have been investigated using density functional theory calculations with Gaussian-type functions in a periodic boundary condition. Considering the metal composition, layer thickness, and orbital symmetries, a 5-layered Co{sub 2}FeSi thin film, whose surface consists of a Si layer, was found to have stable half-metallic nature with a band gap of ca. 0.6 eV in the minority spin state. Using the group theory, the difference between electronic structures in bulk and thin film conditions was discussed. - Highlights: Black-Right-Pointing-Pointer Electronic band structure calculations of L2{sub 1} full Heusler alloy thin films. Black-Right-Pointing-Pointer Spintronic materials. Black-Right-Pointing-Pointer Electronic properties dependency on layer thickness.

  6. The structure of the valence band of Cs2PuO2Cl4 single crystal by the XPS data and relativistic calculation results

    International Nuclear Information System (INIS)

    In this work for the first time the XPS spectra of the valency and core electrons of Cs2PuO2Cl4 single crystal containing the PuO22+ group were measured and analyzed in order to establish a correlation of the fine spectral structure with the plutonium ion oxidation state, the structure of its close environment and the nature of the chemical bond. Also the relativistic SCF Xα DV calculation of the PuO2Cl42- (D4d) cluster at RPu-O=0.171nm and RPu-Cl=0.262 nm was done. For comparison the spectra of Cs2UO2ClO4 were studied. (author)

  7. Theoretical calculations of the optical band positions and zero-field splitting 2D for Cr3+ ions in fluoride garnet Na3Li3In2F12

    International Nuclear Information System (INIS)

    Five optical band positions and one EPR zero-field splitting 2D for Cr3+ ions at the trigonally-distorted octahedral In3+ site in fluoride garnet Na3Li3In2F12 are calculated together from the complete diagonalization (of energy matrix) method based on the two-spinorbit-parameter model, where the contributions from both the spinorbit parameters of central dn ion and ligand ion are contained. The calculated results are in reasonable agreement with the experimental values. The calculations show that similar to the bonding length (i. e., metal-ligand distance) R, the bonding angle ? (between the direction of R and C3 axis) is different from the corresponding one in the host crystal Na3Li3In2F12 because of the size mismatching substitution. It appears that the complete diagonalization (of energy matrix) method based on the two-spinorbit-parameter model is effective in the unified calculation of optical spectra and EPR zero-field splitting for d3 ions in crystals

  8. A calculation of the position of the quasi-β and quasi-γ bands for the transitional nucleus 154Dy with Monte Carlo methods

    International Nuclear Information System (INIS)

    A calculation of the excitation energy of the 0+ states and of the 2+ states is performed using Monte Carlo methods for the nucleus 154Dy. The Hamiltonian is assumed to be a monopole+quadrupole pairing+quadrupole with the parameters fixed by the spectroscopic Monte Carlo method so as to reproduce the experimental excitation energies of the yrast states up to J 8 within the 50-82 and 82-126 proton and neutron major shells. The resulting Hamiltonian has been diagonalized in the J = 0 and J = 2 subspaces using the quantum Monte Carlo method. The size of the basis is fixed by comparing the yrast energies obtained with the basis-independent spectroscopic Monte Carlo method, and those obtained with the quantum Monte Carlo method. The excitation energy of the 0+2 is much higher than the experimental value. The structure of the 0+2,3 and of the 2+2,3 eigenstates is discussed in terms of fluctuating intrinsic states and resolved in terms of the deformation variables. (brief report)

  9. Gastric Banding

    Science.gov (United States)

    ... gastric banding before deciding to have the procedure. Advertisements for a device or procedure may not include ... feeds Follow FDA on Twitter Follow FDA on Facebook View FDA videos on YouTube View FDA photos ...

  10. Electronic Structure of $Cu_{1-x}Ni_{x}Rh_{2}S_{4}$ and $CuRh_{2}Se_{4} Band Structure Calculations, X-ray Photoemission and Fluorescence Measurements

    CERN Document Server

    Hart, G L W; Kurmaev, E Z; Hartmann, D; Moewes, A; Neumann, M; Ederer, D L; Endoh, R; Taniguchi, K; Nagata, S

    2000-01-01

    The electronic structure of spinel-type Cu_(1-x)Ni_xRh_2S_4 (x = 0.0, 0.1, 0.3, 0.5, 1.0) and CuRh_2Se_4 compounds has been studied by means of X-ray photoelectron and fluorescent spectroscopy. Cu L_3, Ni L_3, S L_(2,3) and Se M_(2,3) X-ray emission spectra (XES) were measured near thresholds at Beamline 8.0 of the Lawrence Berkeley Laboratory's Advanced Light Source. XES measurements of the constituent atoms of these compounds, reduced to the same binding energy scale, are found to be in excellent agreement with XPS valence bands. The calculated XES spectra which include dipole matrix elements show that the partial density of states reproduce experimental spectra quite well. States near the Fermi level (E_F) have strong Rh d and S(Se) p character in all compounds. In NiRh_2S_4 the Ni 3d states contribute strongly at E_F, whereas in both Cu compounds the Cu 3d bands are only ~1 eV wide and centered ~2.5 eV below E_F, leaving very little 3d character at E_F. The density of states at the Fermi level is less in ...

  11. Electronic structures of TiO2-TCNE, -TCNQ, and -2,6-TCNAQ surface complexes studied by ionization potential measurements and DFT calculations: Mechanism of the shift of interfacial charge-transfer bands

    Science.gov (United States)

    Fujisawa, Jun-ichi; Hanaya, Minoru

    2016-06-01

    Interfacial charge-transfer (ICT) transitions between inorganic semiconductors and π-conjugated molecules allow direct charge separation without loss of energy. This feature is potentially useful for efficient photovoltaic conversions. Charge-transferred complexes of TiO2 nanoparticles with 7,7,8,8-tetracyanoquinodimethane (TCNQ) and its analogues (TCNX) show strong ICT absorption in the visible region. The ICT band was reported to be significantly red-shifted with extension of the π-conjugated system of TCNX. In order to clarify the mechanism of the red-shift, in this work, we systematically study electronic structures of the TiO2-TCNX surface complexes (TCNX; TCNE, TCNQ, 2,6-TCNAQ) by ionization potential measurements and density functional theory (DFT) calculations.

  12. Valence band electronic structure of Nd{sub 1−x}Y{sub x}MnO{sub 3} using X-ray absorption, photoemission and GGA + U calculations

    Energy Technology Data Exchange (ETDEWEB)

    Balasubramanian, Padmanabhan, E-mail: padmanabhan@iopb.res.in [Department of Physics, Tamkang University, Tamsui 251, Taiwan (China); Institute of Physics, Bhubaneshwar 751005 (India); Nair, Harikrishnan S. [Jűlich Center for Neutron Sciences, Forschungszentrum Jűlich, Outstation at FRM II, LichtenberGstr. 1, Garching 85747 (Germany); Tsai, H.M. [Department of Physics, Tamkang University, Tamsui 251, Taiwan (China); National Synchrotron Radiation Research Center, Hsinchu 300, Taiwan (China); Bhattacharjee, S. [Department of Physics and Astronomy, Uppsala University, Box 516, 75120 Uppsala (Sweden); Liu, M.T. [Department of Physics, Tamkang University, Tamsui 251, Taiwan (China); Yadav, Ruchika [Department of Physics, Indian Institute of Science, C.V. Raman Avenue, Bangalore 560012 (India); Chiou, J.W. [Department of Applied Physics, National University of Kaohsiung, Kaohsiung 811, Taiwan (China); Lin, H.J.; Pi, T.W. [National Synchrotron Radiation Research Center, Hsinchu 300, Taiwan (China); Tsai, M.H. [Department of Physics, National Sun Yat-Sen University, Kaohsiung 804, Taiwan (China); Elizabeth, Suja [Department of Physics, Indian Institute of Science, C.V. Raman Avenue, Bangalore 560012 (India); Pao, C.W.; Wang, B.Y.; Chuang, C.H.; Pong, W.F. [Department of Physics, Tamkang University, Tamsui 251, Taiwan (China)

    2013-08-15

    Highlights: •Decrease in the occupancy of Mn 3d orbitals with doping. •Greater splitting of the e{sub g} orbitals due to the increased Jahn–Teller distortion with doping. •Decrease in O 2p–Mn 3d charge transfer character with doping. •Increase in charge transfer energy and band gap with doping. •Calculations hint a subtle change from a charge transfer to Mott–Hubbard type insulator with doping. -- Abstract: The electronic structures of Nd{sub 1−x}Y{sub x}MnO{sub 3} (x = 0–0.5) were studied using X-ray absorption near-edge structure (XANES) at the Mn L{sub 3,2}- and O K-edge along with valence-band photoemission spectroscopy (VB-PES). The systematic increase in white-line intensity of the Mn L{sub 3,2}-edge with doping, suggests a decrease in the occupancy of Mn 3d orbitals. The O K-edge XANES shows a depletion of unoccupied states above the Fermi energy. The changes in the O K-edge spectra due to doping reflects an increase in the Jahn–Teller distortion. The VB-PES shows broadening of the features associated with Mn 3d and O 2p hybridized states and the shift of these features to a slightly higher binding energy in agreement with our GGA + U calculations. The system shows a net shift of the occupied and unoccupied states away from the Fermi energy with doping. The shift in theoretical site-projected density of states of x = 0.5 composition with respect to x = 0 suggest a subtle change from a charge transfer to Mott–Hubbard type insulator.

  13. 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...

  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 Fatim Haidara), combinado con los mapas globales de distribucion de lluvia de Crane, para el calculo de la atencion por lluvia en sistema de comunicacion por satelite que operen en la Banda Ka. Ademas, se proponen diametros de antena para los sistemas de comunicaciones en Banda Ka en diferentes localidades de la Republica Mexicana, empleando para ello, los margenes de atencion por lluvia obtenidos a trav del Modelo DAH, y usando como referencia las caracteristicas del satelite de comunicaciones ANIK F2 y de una estacion terrena VSAT.Se muestra una fig. de la atenuacion por lluvia a 27.5 gHz y de los diametros de antena para banda Ka en Mexico. Se da una tabla de la atenuacion por lluvia a 29.5 GHz y a 20.2 GHz.

  15. Band widening in graphite

    Energy Technology Data Exchange (ETDEWEB)

    Heske, C. [Advanced Light Source, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States); Treusch, R.; Himpsel, F.J. [Department of Physics, University of Wisconsin-Madison, Madison, Wisconsin 53706 (United States); Kakar, S. [Department of Applied Science, University of California at Davis/Livermore, Livermore, California 94550 (United States); Terminello, L.J. [Lawrence Livermore National Laboratory, Livermore, California 94550 (United States); Weyer, H.J. [Swiss Light Source, Paul-Scherrer Institute, Villigen PSI (Switzerland); Shirley, E.L. [National Institute of Standards and Technology, Optical Technology Division, Gaithersburg, Maryland 20899 (United States)

    1999-02-01

    The valence band width of graphite is determined with high accuracy by imaging the momentum distribution of photoelectrons for various binding energies. Compared to local-density-functional theory, the experimental band width (22.0 eV) is stretched by about 11{percent}. Quasiparticle calculations, which properly describe electron interaction effects on the excited states of a solid, give a width of 21.8 eV, in agreement with the experiment within the experimental and theoretical relative uncertainty of about 1{percent}. The results demonstrate the importance of including final-state and associated many-body effects into the theoretical description of the electronic structure of solids. {copyright} {ital 1999} {ital The American Physical Society}

  16. Investigation of chiral bands in 106Ag

    International Nuclear Information System (INIS)

    Dipole bands in 106Ag have been studied with the γ-detector array AFRODITE at iThemba LABS, South Africa. A 96Zr(14N,4n)106Ag reaction at a beam energy of 71 MeV has been used. The three previously known negative-parity bands in 106Ag 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 106Ag, obtained in RMF calculations, two minima have been found in the β2-γ plane. Based on PRM calculations using the deformation parameters of the two minima and a νh11/2 x πg-19/2 particle-hole configuration, bands 2 and 3 may represent partners with chiral vibration at γ∼12degree. Band 1, located in the other minimum, may be a magnetic dipole band or the partner of a second pair of chiral bands.

  17. Band structure of 79Br

    International Nuclear Information System (INIS)

    High-spin states of 79Br have been studied in the reaction 76Ge(7Li, 4nγ) at 32 MeV. A gamma-detector array with twelve Compton-suppressed HPGe detectors was used. The positive-parity yrast states, interpreted as a rotationally aligned g(9(2)) proton band, and the negative-parity ground state band have been extended to spins of (33(2+)) and (25(2-)), respectively. Lifetime measurements indicate that both bands have a similar quadrupole deformation of β2 ∼ 0.2. The positive-parity α = -(1(2)) band has been identified. Several new inter-band transitions are observed. A cranked-shell model analysis shows that the νg(9(2)) and πg(9(2)) alignments occur in the positive-parity and the negative-parity bands at rotational frequencies of ℎω ∼ 0.6 and 0.4 MeV, respectively. The level energies and the electromagnetic properties of the g(9(2)) band can be well reproduced by a particle-rotor model calculation with an axially symmetric core

  18. Congenital Constriction Band Syndrome

    Directory of Open Access Journals (Sweden)

    Rajesh Gupta, Fareed Malik, Rishabh Gupta, M.A.Basit, Dara Singh

    2008-04-01

    Full Text Available Congenital constriction bands are anomalous bands that encircle a digit or an extremity. Congenitalconstriction band syndrome is rare condition and is mostly associated with other musculoskeletaldisorders.We report such a rare experience.

  19. System and method for progressive band selection for hyperspectral images

    Science.gov (United States)

    Fisher, Kevin (Inventor)

    2013-01-01

    Disclosed herein are systems, methods, and non-transitory computer-readable storage media for progressive band selection for hyperspectral images. A system having module configured to control a processor to practice the method calculates a virtual dimensionality of a hyperspectral image having multiple bands to determine a quantity Q of how many bands are needed for a threshold level of information, ranks each band based on a statistical measure, selects Q bands from the multiple bands to generate a subset of bands based on the virtual dimensionality, and generates a reduced image based on the subset of bands. This approach can create reduced datasets of full hyperspectral images tailored for individual applications. The system uses a metric specific to a target application to rank the image bands, and then selects the most useful bands. The number of bands selected can be specified manually or calculated from the hyperspectral image's virtual dimensionality.

  20. Band Structures of Plasmonic Polarons

    Science.gov (United States)

    Caruso, Fabio; Lambert, Henry; Giustino, Feliciano

    2015-03-01

    In angle-resolved photoemission spectroscopy (ARPES), the acceleration of a photo-electron upon photon absorption may trigger shake-up excitations in the sample, leading to the emission of phonons, electron-hole pairs, and plasmons, the latter being collective charge-density fluctuations. Using state-of-the-art many-body calculations based on the `GW plus cumulant' approach, we show that electron-plasmon interactions induce plasmonic polaron bands in group IV transition metal dichalcogenide monolayers (MoS2, MoSe2, WS2, WSe2). We find that the energy vs. momentum dispersion relations of these plasmonic structures closely follow the standard valence bands, although they appear broadened and blueshifted by the plasmon energy. Based on our results we identify general criteria for observing plasmonic polaron bands in the angle-resolved photoelectron spectra of solids.

  1. Berry curvature and energy bands of graphene

    Directory of Open Access Journals (Sweden)

    T. Farajollahpour

    2013-06-01

    Full Text Available In this paper energy bands and Berry curvature of graphene was studied. Desired Hamiltonian regarding the next-nearest neighbors obtained by tight binding model. By using the second quantization approach, the transformation matrix is calculated and the Hamiltonian of system is diagonalized. With this Hamiltonian, the band structure and wave function can be calculated. By using calculated wave function the Berry connection and Berry curvature of our system are calculated. Our results are exactly consistent with previous methods and the Berry curvature throughout the Brillouin zone get zero.

  2. Candidate chiral bands in 198Tl

    International Nuclear Information System (INIS)

    High-spin states in 198Tl were studied using the 197Au(α, 3n) reaction. The level scheme was considerably extended including two new bands and several non-yrast levels. One of the new bands is possibly a chiral partner to the yrast πh9/2 x νi13/2-1 band. Two-quasiparticle-plus-triaxial-rotor model calculations suggest an aplanar orientation of the total angular momenta for these bands, thus supporting possible chirality. (orig.)

  3. 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

  4. Band parameters of phosphorene

    DEFF Research Database (Denmark)

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

    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 co...

  5. Competition between triaxial bands and highly deformed intruder bands around 180Os

    International Nuclear Information System (INIS)

    Angular momentum alignment processes in nuclei around 180Os are discussed within the deformed shell model using the Woods-Saxon potential and the monopole pairing interaction. The crossings between bands of different structures are analysed and predictions are made for the possible observation of highly deformed intruder bands. Predictions of Q0 moments are presented for the highly deformed bands and tables of calculated deformations for 178-183Os are given. (orig.)

  6. Wide band systems

    Science.gov (United States)

    Baier, Paul Walter; Kleinhempel, Werner

    Most radio communication systems being presently introduced are digital systems. Depending on the transmission bandwidth relative to the information rate, such systems can be divided into the class of narrow band systems and wide band systems. The advantages that wide band systems offer under adverse propagation conditions are studied. After introducing digital information transmission, digital wide band systems are defined on the basis of the used transmission signal forms and are compared with narrow band systems. The need for the application of wide band systems is pointed out referring to information theory, with the resistance against noise and interference as well as the capabilities of multiple access and selective addressing being addressed. Different types of wide band systems including spread spectrum are presented. The quantitative treatment of propagation problems in narrow band and wide band systems due to time variant multipath propagation is tackled and the potential of wide band systems in combatting propagation effects is shown. It is explained that properly designed spread spectrum systems are less affected by multipath reception than narrow band systems.

  7. Structure of negative parity yrast bands in odd mass 125-131Ce nuclei

    Indian Academy of Sciences (India)

    Arun Bharti; Suram Singh; S K Khosa

    2010-04-01

    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 yrast bands and indicate the multi-quasiparticle structure for these bands.

  8. Band Structure and Optical Properties of Ordered AuCu3

    DEFF Research Database (Denmark)

    Skriver, Hans Lomholt; Lengkeek, H. P.

    1979-01-01

    initio band structure obtained by the relativistic linear muffin-tin orbitals method. The band calculation reveals that ordered AuCu3 has distinct copper and gold d bands positioned in and hybridizing with an s band common to copper and gold. The calculated state density is found to be in good agreement...

  9. 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...

  10. Relative properties of smooth terminating bands

    International Nuclear Information System (INIS)

    The relative properties of smooth terminating bands observed in the A∝110 mass region are studied within the effective alignment approach. Theoretical values of ieff are calculated using the configuration-dependent shell-correction model with the cranked Nilsson potential. Reasonable agreement with experiment shows that previous interpretations of these bands are consistent with the present study. Contrary to the case of superdeformed bands, the effective alignments of these bands deviate significantly from the pure single-particle alignments left angle jx right angle of the corresponding orbitals. This indicates that in the case of smooth terminating bands, the effects associated with changes in equilibrium deformations contribute significantly to the effective alignment. (orig.)

  11. Plasmon bands in metallic nanostructures

    CERN Document Server

    Inglesfield, J E; Kemp, R

    2004-01-01

    The photonic band structure of a three-dimensional lattice of metal spheres is calculated using an embedding technique, in the frequency range of the Mie plasmons. For a small filling factor of the spheres, Maxwell-Garnett theory gives an almost exact description of the dipole modes, and the multipole modes are fairly dispersionless. For a larger filling factor, crystal field effects modify the multipole frequencies, which show dispersion. These multipole bands are enclosed between the dipole modes. For touching spheres, there is a wide continuum of plasmon modes between zero frequency and the bulk metal plasmon frequency, which yield strong absorption of incident light. These plasmon modes are responsible for the blackness of colloidal silver.

  12. Quantitative analysis on electric dipole energy in Rashba band splitting

    OpenAIRE

    Jisook Hong; Jun-Won Rhim; Changyoung Kim; Seung Ryong Park; Ji Hoon Shim

    2015-01-01

    We report on quantitative comparison between the electric dipole energy and the Rashba band splitting in model systems of Bi and Sb triangular monolayers under a perpendicular electric field. We used both first-principles and tight binding calculations on p-orbitals with spin-orbit coupling. First-principles calculation shows Rashba band splitting in both systems. It also shows asymmetric charge distributions in the Rashba split bands which are induced by the orbital angular momentum. We calc...

  13. Two-Dimensional Ferroelectric Photonic Crystals: Optics and Band Structure

    OpenAIRE

    Simsek, Sevket; Mamedov, Amirullah M.; Ozbay, Ekmel

    2013-01-01

    In this report we present an investigation of the optical properties and band structure calculations for the photonic structures based on the functional materials- ferroelectrics. A theoretical approach to the optical properties of the 2D and 3D photonic crystals which yields further insight in the phenomenon of the reflection from different families of lattice planes in relation to the presence of photonic gaps or photonic bands. We calculate the photonic bands and optical properties of LiNb...

  14. Multiple superdeformed bands in 153Dy

    International Nuclear Information System (INIS)

    Multiple superdeformed rotational bands have been identified in a nucleus for the first time. Cascades of 14, 13, and 11 transitions have been assigned to three bands in 153Dy. Despite the small intensities, it has been possible to follow the decay of these bands from an angular frequency of 0.7 down to 0.4 MeV/ℎ. In all three cases, the dynamic moment of inertia I(2) is nearly constant. Assignments to high-N intruder orbitals are suggested through comparison of these values of I(2) with theoretical calculations based on the cranked shell model

  15. Configurations of superdeformed bands in 193Pb

    International Nuclear Information System (INIS)

    The six superdeformed bands in 193Pb have been studied with the EUROGAM 2 γ-ray spectrometer using the 168Er(30Si,5n)193Pb reaction. The results are discussed in terms of Cranked-Hartree-Fock-Bogoliubov-Lipkin-Nogami calculations. The bands are interpreted as three pairs of signature partners based on quasineutron excitations. Dipole transitions linking two signature partner superdeformed bands have been observed and, for the first time in lead isotopes, the branching ratio has been extracted. (author)

  16. Structure band-gap correlations in semiconductors: Implications for computational band gap prediction

    Science.gov (United States)

    Schneider, Guenter; Foster, David H.

    2014-03-01

    Large scale structure prediction for novel materials requires computationally inexpensive lattice relaxation methods, which are typically based on density functional theory (DFT) using a semi-local approximation for the exchange-correlation functional. These methods provide structural parameters accurate to within a few percent, but cannot predict band-gaps. Band-gap calculations, require much more computationally expensive methods such as hybrid functionals or the GW approximation. Such an accuracy-tiered method fails dramatically for Cu3PSe4. When the generalized gradient approximation (GGA) is used to relax the lattice and ions, band-gaps calculated using both the single shot GGA+GW method and the Heyd-Scuseria-Ernzerhof (HSE) hybrid functional method are a full 0.5 eV lower than the band gaps calculated for the unrelaxed, experimental structure. The GW and HSE methods predict accurate band gaps only when used with the correct experimental structure. We show that in Cu3PSe4, the calculated band-gap depends strongly on the P-Se bondlength, which can be explained by the P-Se* anti-bonding character of the lowest conduction band state. We show this effect for different lattice relaxation methods including recently developed meta-GGAs.

  17. Pressure effects on band structures in dense lithium

    International Nuclear Information System (INIS)

    We studied the change of the band structures in some structures of Li predicted at high pressures, using GGA and GW calculations. The width of the 1s band coming from the 1s electron of Li shows broadening by the pressurization, which is the normal behavior of bands at high pressure. The width of the band just below the Fermi level decreases by the pressurization, which is an opposite behavior to the normal bands. The character of this narrowing band is mostly p-like with a little s-like portion. The band gaps in some structures are really observed even by the GGA calculations. The gaps by the GW calculations increase to about 1.5 times the GGA values. Generally the one-shot GW calculation (diagonal only calculations) gives more reliable values than the GGA, but it may fail to predict band gaps for the case where band dispersion shows complex crossing near the Fermi level. There remains some structures for which GW calculations with off-diagonal elements taken into account are needed to identify the phase to be metallic or semiconducting.

  18. Singing with the Band

    Science.gov (United States)

    Altman, Timothy Meyer; Wright, Gary K.

    2012-01-01

    Usually band, orchestra, and choir directors work independently. However, the authors--one a choral director, the other a band director--have learned that making music together makes friends. Not only can ensemble directors get along, but joint concerts may be just the way to help students see how music can reach the heart. Combined instrumental…

  19. Progressive Band Selection

    Science.gov (United States)

    Fisher, Kevin; Chang, Chein-I

    2009-01-01

    Progressive band selection (PBS) reduces spectral redundancy without significant loss of information, thereby reducing hyperspectral image data volume and processing time. Used onboard a spacecraft, it can also reduce image downlink time. PBS prioritizes an image's spectral bands according to priority scores that measure their significance to a specific application. Then it uses one of three methods to select an appropriate number of the most useful bands. Key challenges for PBS include selecting an appropriate criterion to generate band priority scores, and determining how many bands should be retained in the reduced image. The image's Virtual Dimensionality (VD), once computed, is a reasonable estimate of the latter. We describe the major design details of PBS and test PBS in a land classification experiment.

  20. 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.

  1. Band parameters of phosphorene

    Science.gov (United States)

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

    2015-09-01

    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.

  2. Smooth band termination in the mass A=110 region

    International Nuclear Information System (INIS)

    The systematics of smoothly terminating rotational bands based on proton 2p-2h excitations in the A=110 mass region are presented. Terminating bands (or nearly so) based on this proton excitation have been found in nuclei ranging from 107In, up to 114Te, and possibly extending to 54Xe nuclei. The impressive agreement between experimental data and theoretical calculations is also presented. However, recently discovered structures based on proton 1p-1h excitations begin to show disagreement with theoretical calculations. These new bands are also discussed. The current and future directions of research into smooth band termination will be presented

  3. Smooth band termination in the mass A=110 region

    International Nuclear Information System (INIS)

    The systematics of smoothly terminating rotational bands based on proton 2p-2h excitations in the A=110 mass region are presented. Terminating bands (or nearly so) based on this proton excitation have been found in nuclei ranging from 107In, up to 114Te, and possibly extending to 54Xe nuclei. The impressive agreement between experimental data and theoretical calculations is also presented. However, recently discovered structures based on proton 1p-1h excitations begin to show disagreement with theoretical calculations. These new bands are also discussed. The current and future directions of research into smooth band termination will be presented. (c) 1999 American Institute of Physics

  4. Criticism of the OPW method for band structure calculations

    International Nuclear Information System (INIS)

    The OPW method is associated with a general eigenvalue problem of type (A - lambda B) x vector = 0, in which the matrix B and in particular its lowest eigenvalue decide upon the stability of the solutions lambda and, therefore, upon the applicability of the method which may become very questionable for heavier substances. Analytical proofs as well as explicit numerical estimates for several solids are given

  5. Variationally-optimized muffin-tin potentials for band calculations

    International Nuclear Information System (INIS)

    A method is suggested to determine the best local periodic crystal potential V(r) by minimizing the Hartree-Fock expectation value of the energy. The explicit form of the integral equation for the local exchange potential is obtained for the special case of the Muffin-tin aproximation. (author)

  6. Strain analysis using quartz deformation bands

    Science.gov (United States)

    Wu, Schuman; Groshong, Richard H.

    1991-05-01

    Quartz deformation bands are kink bands in quartz crystals. A deformation band develops as a region of localized crystal-plastic deformation with boundaries perpendicular to the slip plane and slip direction, which usually is along an ?-axis in the basal plane. Under cross-polarized light, the difference in crystallographic orientation between a deformation band and its host is indicated by a difference in extinction positions. The displacement between the c axis in a deformation band and the c axis in the host represents the angular shear of the deformation band in the direction of the c axis in the host grain. Assuming the deformation is homogeneous at the grain scale, the angular shear of the grain (the gauge) is calculated by multiplying the angular shear of the deformation band by the ratio of the sheared part to the whole grain. Using the strain-gauge method for three-dimensional infinitesimal strain analysis, a minimum number of five grains measured on universal stage is needed to solve for the deviatoric strain components of the aggregate if the strain is homogeneous in the aggregate. Data from more than five grains are used to find the best-fit strain components by a least-squares method. The principal strains and their orientations are found from these strain components by calculating the eigenvalues and eigenvectors. A 3-D strain ellipsoid also is obtained from strain ellipses in three perpendicular planes determined from the two-dimensional flat-stage measurements by the Wellman method. Both the strain-gauge method and the Wellman method are tested by using synthetic data sets and applied to a naturally deformed sample. Both methods give similar results; the established Wellman method thus confirms the strain-gauge calculation.

  7. 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.

  8. Electronic Band Structure of Transparent Conductor: Nb-Doped Anatase TiO2

    Science.gov (United States)

    Hitosugi, Taro; Kamisaka, Hideyuki; Yamashita, Koichi; Nogawa, Hiroyuki; Furubayashi, Yutaka; Nakao, Shoichiro; Yamada, Naoomi; Chikamatsu, Akira; Kumigashira, Hiroshi; Oshima, Masaharu; Hirose, Yasushi; Shimada, Toshihiro; Hasegawa, Tetsuya

    2008-11-01

    We have investigated electronic band structure of a transparent conducting oxide, Nb-doped anatase TiO2 (TNO), by means of first-principles band calculations and photoemission measurements. The band calculations revealed that Nb 4d orbitals are strongly hybridized with Ti 3d ones to form a d-nature conduction band, without impurity states in the in-gap region, resulting in high carrier density exceeding 1021 cm-3 and excellent optical transparency in the visible region. Furthermore, we confirmed that the results of valence band and core-level photoemission measurements are consistent with prediction by the present band calculations.

  9. Accurate band-to-band registration of AOTF imaging spectrometer using motion detection technology

    Science.gov (United States)

    Zhou, Pengwei; Zhao, Huijie; Jin, Shangzhong; Li, Ningchuan

    2016-05-01

    This paper concerns the problem of platform vibration induced band-to-band misregistration with acousto-optic imaging spectrometer in spaceborne application. Registrating images of different bands formed at different time or different position is difficult, especially for hyperspectral images form acousto-optic tunable filter (AOTF) imaging spectrometer. In this study, a motion detection method is presented using the polychromatic undiffracted beam of AOTF. The factors affecting motion detect accuracy are analyzed theoretically, and calculations show that optical distortion is an easily overlooked factor to achieve accurate band-to-band registration. Hence, a reflective dual-path optical system has been proposed for the first time, with reduction of distortion and chromatic aberration, indicating the potential of higher registration accuracy. Consequently, a spectra restoration experiment using additional motion detect channel is presented for the first time, which shows the accurate spectral image registration capability of this technique.

  10. Frustration phenomena in Josephson point contacts between single-band and three-band superconductors

    International Nuclear Information System (INIS)

    Within the formalism of Usadel equations the Josephson effect in dirty point contacts between single-band and three-band superconductors is investigated. The general expression for the Josephson current, which is valid for arbitrary temperatures, is obtained. We calculate current-phase relations for very low temperature and in the vicinity of the critical temperature. For three-band superconductors with broken time-reversal symmetry (BTRS) point contacts undergo frustration phenomena with different current-phase relations, corresponding to ?-contacts. For three-band superconductors without BTRS we have close to sinusoidal current-phase relations and absence of the frustration, excepting the case of very low temperature, where under certain conditions two ground states of the point contact are realized. Our results can be used as the potential probe for the detection of the possible BTRS state in three-band superconducting systems.

  11. New results on the superdeformed {sup 196}Pb nucleus: The decay of the excited bands to the yrast band

    Energy Technology Data Exchange (ETDEWEB)

    Bouneau, S.; Azaiez, F.; Duprat, J. [IPN, Orsay (France)] [and others

    1996-12-31

    The study of the superdeformed (SD) {sup 196}Pb nucleus has been revisited using the EUROGAM phase 2 spectrometer. In addition to the known yrast and two lowest excited SD bands, a third excited SD band has been seen. All of the three excited bands were found to decay to the yrast SD band through, presumably, E1 transitions, allowing relative spin and excitation energy assignments. Comparisons with calculations using the random-phase approximation suggest that all three excited bands can be interpreted as octupole vibrational structures.

  12. CONTAIN calculations

    International Nuclear Information System (INIS)

    In the first phase of a benchmark comparison, the CONTAIN code was used to calculate an assumed EPR accident 'medium-sized leak in the cold leg', especially for the first two days after initiation of the accident. The results for global characteristics compare well with those of FIPLOC, MELCOR and WAVCO calculations, if the same materials data are used as input. However, significant differences show up for local quantities such as flows through leakages. (orig.)

  13. SPI Calculator

    OpenAIRE

    Beguería, Santiago; Vicente Serrano, Sergio M.

    2009-01-01

    [EN] *Objectives: The program calculates time series of the Standardised Precipitation Index (SPEI). *Technical Characteristics: The program is executed from the Windows console. From an input data file containing monthly time series of cumulative precipitation, the program computes the SPI accumulated at the time interval specified by the user, and generates a new data file with the SPI time series. It is easy to create a batch script for automating the calculation of the SPI ov...

  14. 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...

  15. Two-Photon Absorption in Size-Quantized Semiconductors with Degenerated Valence Band

    OpenAIRE

    ISMAILOV, T. G.

    2000-01-01

    Two photon absorption in size-quantized films of semiconductors with degenerated band structures are investigated. The carrier energy spectrum and wavefunctions in the bands are calculated using two-band Kane model with spin taken into accont. Two-photon absorption coefficients for different polarizations of incident radiations are calculated. The strong dependence of two-photon absorption on polarizations are stated.

  16. Band Structure and Fermi-Surface Properties of Ordered beta-Brass

    DEFF Research Database (Denmark)

    Skriver, Hans Lomholt; Christensen, N. E.

    1973-01-01

    The band structure of ordered β-brass (β′-CuZn) has been calculated throughout the Brillouin zone by the augmented-plane-wave method. The present band model differs from previous calculations with respect to the position and width of the Cu 3d band. The derived dielectric function ε2(ω) and the...

  17. Particle-rotor-model calculations in 125I

    Indian Academy of Sciences (India)

    Hariprakash Sharma; B Sethi; P Banerjee; Ranjana Goswami; R K Bhandari; Jahan Singh

    2001-07-01

    Recent experimental data on 125I has revealed several interesting structural features. These include the observation of a three quasiparticle band, prolate and oblate deformed bands, signature inversion in the yrast positive-parity band and identification of the unfavoured ℎ11/2 band showing very large signature splitting. In the present work, particle-rotor-model calculations have been performed for the ℎ11/2 band, using an axially symmetric deformed Nilsson potential. The calculations reproduce the experimental results well and predict a moderate prolate quadrupole deformation of about 0.2 for the band.

  18. Banded transformer cores

    Science.gov (United States)

    Mclyman, C. W. T. (Inventor)

    1974-01-01

    A banded transformer core formed by positioning a pair of mated, similar core halves on a supporting pedestal. The core halves are encircled with a strap, selectively applying tension whereby a compressive force is applied to the core edge for reducing the innate air gap. A dc magnetic field is employed in supporting the core halves during initial phases of the banding operation, while an ac magnetic field subsequently is employed for detecting dimension changes occurring in the air gaps as tension is applied to the strap.

  19. 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

  20. A Holographic Model of Two-Band Superconductor

    OpenAIRE

    Wen, Wen-Yu; Wu, Mu-Sheng; Wu, Shang-Yu

    2013-01-01

    We construct a holographic two-band superconductor model with interband Josephson coupling. We investigate the effects the Josephson coupling has on the superconducting condensates and the critical temperature for their formation numerically, as well as analytically where possible. We calculate the AC conductivity and find it qualitatively similar to the single band superconductor. We investigate the nodal structure of our holographic two-band superconductor from the low temperature behavior ...

  1. Band structures and shape coexistence in 187Pt

    International Nuclear Information System (INIS)

    High-spin states in 187Pt have been studied by means of ?-ray spectroscopy techniques. Known bands have been significantly extended and new bands have been found. The band structures are discussed in the framework of the cranking model and negative-parity states are compared with calculations performed with a semi-microscopic axial-rotor plus one-quasiparticle coupling model. Shape coexistence is observed from low excitation energy. (orig.)

  2. Coriolis mixing of the octupole vibrational bands in 156Gd

    International Nuclear Information System (INIS)

    Coriolis mixing of negative parity states in 156Gd nucleus is considered within the framework of a phenomenological model. Energy spectrum and ratios of effective probabilities of E1-transitions from the levels of octupole bands are described. Possibilities of E1-transitions from Kπ=2--band states are discussed; intraband E2-transitions in Kπ=0--, 1-- and 2--bands are calculated. 16 refs., 2 figs., 4 tabs

  3. Optimum band gap of a thermoelectric material

    International Nuclear Information System (INIS)

    Transport properties of direct-gap semiconductors are calculated in order to find the best thermoelectrics. Previous calculations on semiconductors with indirect band gaps found that the best thermoelectrics had gaps equal to nkBT, where n=6-10 and T is the operating temperature of the thermoelectric device. Here we report similar calculations on direct-gap materials. We find that the optimum gap is always greater than 6kBT, but can be much larger depending on the specific mechanism of electron scattering

  4. HELIOS calculations

    International Nuclear Information System (INIS)

    Comparison of HELIOS and KASSETA-TWEG spectral codes is presented. Benchmark for WWER-440 FA Burn-Up Comparison (P. Mikolas, Sixth Symposium of AER, Kirkonummi 1996) and typical Kasseta type burn-up calculation for macro code data preparation are used for comparison. Differences of reactivity effects are discussed. (Authors)

  5. Continuum calculations

    International Nuclear Information System (INIS)

    The author presents an approach to the calculation of transition amplitudes from bound state to the continuum for three nucleons nuclei. The formalism for transitions induced by electron scattering is carried out and some numerical results about the tritium muon capture are shown. (Auth.)

  6. Electronic band structure of CdF2

    International Nuclear Information System (INIS)

    Energy distribution curves (EDC) of electrons photoemitted (hν1 = 21.22 eV and hν2 = 40.8 eV) from the valence band (F-2p) and the Cd 4d band of a CdF2 crystal are measured and the valence and conduction band structures are calculated using the local empirical pseudopotential method (EPM). Comparison of the measured and calculated data show that the three main maxima measured in the valence band correspond well to the maxima in X5, L3, and X5 obtained in the calculated histogram of the valence band density of states. The influence of the final-state structure on the position of peaks in the valence band is not observed on EDCs obtained for both, hν1 and hν2 photoemission exciting energies. For Cd 4d band the wide splitting of 1.46 eV is obtained only for hν1 = 21.22 eV while it is not obtained on EDC for hν2 = 40.8 eV. This Cd 4d band splitting may be caused by the influence of the final density-of-states maximum obtained in conduction band in X1-point. The results obtained are compared with reflectivity data available in the literature. (author)

  7. Band structures of 121,123I

    International Nuclear Information System (INIS)

    The band structures of 121,123I nuclei have been studied using a version of the particle-rotor-model in which the experimental excitation energies of the neighbouring (A-1) cores can be fed directly as input parameters. The calculations have been carried out with axially symmetric Nilsson potential with both prolate and oblate deformations. The parameters of the model have been chosen from earlier theoretical work and experimental odd-even mass differences. Only the Coriolis attenuation factor has been treated as adjustable parameter. The theoretical band structures are in very good agreement with the available experimental data. (orig.)

  8. Electron currents associated with an auroral band

    International Nuclear Information System (INIS)

    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

  9. Split Hubbard bands at low densities

    Science.gov (United States)

    Hansen, Daniel; Perepelitsky, Edward; Shastry, B. Sriram

    2011-05-01

    We present a numerical scheme for the Hubbard model that throws light on the rather esoteric nature of the upper and lower Hubbard bands, which have been invoked often in literature. We present a self-consistent solution of the ladder-diagram equations for the Hubbard model, and show that these provide, at least in the limit of low densities of particles, a vivid picture of the Hubbard split bands. We also address the currently topical problem of decay of the doublon states that are measured in optical trap studies, using both the ladder scheme and also an exact two-particle calculation of a relevant Green’s function.

  10. Exploring the origin of degenerate doublet bands in $^{106}$Ag

    CERN Document Server

    Rather, N; Chattopadhyay, S; Roy, S; Rajbanshi, S; Gowsami, A; Bhat, G H; Sheikh, J A; Palit, R; Pal, S; Saha, S; Sethi, J; Biswas, S; Singh, P; Jain, H C

    2013-01-01

    The electromagnetic transition probabilities of the excited levels for the two nearly degenerate bands of $^{106}$Ag have been measured using the Doppler Shift Attenuation Method. A comparison with the calculated values using triaxial projected shell model approach indicates that these bands originate from two different quasi-particle configurations but constructed from the same mean-field deformation.

  11. Strain sensitivity of band gaps of Sn-containing semiconductors

    DEFF Research Database (Denmark)

    Li, Hong; Castelli, Ivano Eligio; Thygesen, Kristian Sommer; Jacobsen, Karsten Wedel

    2015-01-01

    functional theory and many-body perturbation theory calculations. We find that the band gaps of bulk Sn oxides with SnO6 octahedra are highly sensitive to volumetric strain. By applying a small isotropic strain of 2% (-2%), a decrease (increase) of band gaps as large as 0.8 to 1.0 eV are obtained. We...

  12. DUAL BAND MONOPOLE ANTENNA DESIGN

    Directory of Open Access Journals (Sweden)

    P. Jithu

    2013-06-01

    Full Text Available The WLAN and Bluetooth applications become popular in mobile devices, integrating GSM and ISM bands operation in one compact antenna, can reduce the size of mobile devices. Recently, lot many investigations are carried out in designing a dual band antennas with operating frequencies in GSM band and in ISM band for mobile devices. Printed monopoles are under this investigation. In this paper, dual-band printed monopoles are presented to operate at GSM band i.e. 900 MHz and ISM band i.e. 2.4 GHz. We intend to observe the antenna characteristics on the network analyzer and verify the theoretical results with the practical ones.

  13. Reliability Calculations

    DEFF Research Database (Denmark)

    Petersen, Kurt Erling

    1986-01-01

    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...... 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...... of very complex systems. In order to increase the applicability of the programs variance reduction techniques can be applied to speed up the calculation process. Variance reduction techniques have been studied and procedures for implementation of importance sampling are suggested....

  14. Burnout calculation

    International Nuclear Information System (INIS)

    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

  15. Calculation Software

    Science.gov (United States)

    1994-01-01

    MathSoft Plus 5.0 is a calculation software package for electrical engineers and computer scientists who need advanced math functionality. It incorporates SmartMath, an expert system that determines a strategy for solving difficult mathematical problems. SmartMath was the result of the integration into Mathcad of CLIPS, a NASA-developed shell for creating expert systems. By using CLIPS, MathSoft, Inc. was able to save the time and money involved in writing the original program.

  16. SPEI Calculator

    OpenAIRE

    Beguería, Santiago; Vicente Serrano, Sergio M.

    2009-01-01

    [EN] *Objectives: The program calculates time series of the Standardised Precipitation-Evapotransporation Index (SPEI). *Technical Characteristics: The program is executed from the Windows console. From an input data file containing monthly time series of precipitation and mean temperature, plus the geographic coordinates of the observatory, the program computes the SPEI accumulated at the time interval specified by the user, and generates a new data file with the SPEI time serie...

  17. Braille Calculator

    OpenAIRE

    Yoshit V. Gidh; Mahesh S. Latey; Arpita roy, Kunal Shah; Savita Ingle

    2013-01-01

    A thorough grounding in mathematics enhances educational and occupational opportunities for all people, whether sighted or visually impaired. In day-to-day routines, a practical understanding of mathematics allows a person to function more successfully and independently.? Access to, and doing mathematics, is one of the biggest obstacles for blind students in school and at the university. Our Braille Calculator will present new approaches to offering blind students better access to math, to pr...

  18. Calculator thermometer

    International Nuclear Information System (INIS)

    An inexpensive substitution for calibrated thermocouples, linearizing electronics, and the NBS thermocouple tables is obtained through the use of a hand-held calculator. Automatic offset corrections and interpolations to an output temperature are possible in a one button operation beginning with voltmeter EMF. The inverse operation is also given. Appropriate constants have been found for the Cu-constantan, iron-constantan, and chromel-alumel thermocouples

  19. DeHaas-vanAlphen Effect and LMTO Band-structure of LaSn3

    DEFF Research Database (Denmark)

    Boulet, R. M.; Jan, J. -P.; Skriver, Hans Lomholt

    1982-01-01

    Results of de Haas-van Alphen experiments in the intermetallic compound LaSn3 can be explained by a linear muffin-tin orbital band structure calculation without involving the f bands of lanthanum.......Results of de Haas-van Alphen experiments in the intermetallic compound LaSn3 can be explained by a linear muffin-tin orbital band structure calculation without involving the f bands of lanthanum....

  20. The demodulated band transform

    CERN Document Server

    Kovach, Christopher K

    2015-01-01

    Background: Windowed Fourier decompositions (WFD) are widely used in measuring stationary and non-stationary spectral phenomena and in describing pairwise relationships among multiple signals. Although a variety of WFDs see frequent application in electrophysiological research, including the short-time Fourier transform, continuous wavelets, band-pass filtering and multitaper-based approaches, each carries certain drawbacks related to computational efficiency and spectral leakage. This work surveys the advantages of a WFD not previously applied in electrophysiological settings. New Methods: A computationally efficient form of complex demodulation, the demodulated band transform (DBT), is described. Results: DBT is shown to provide an efficient approach to spectral estimation with minimal susceptibility to spectral leakage. In addition, it lends itself well to adaptive filtering of non-stationary narrowband noise. Comparison with existing methods: A detailed comparison with alternative WFDs is offered, with an...

  1. Band theory of superlattices

    International Nuclear Information System (INIS)

    We present a first-principles theory of the band structure of lattice-matched superlattices. We formulate the one-electron problem of superlattices in the Bloch representation of one of the constituent materials. In this formulation, the symmetry breaking along the superlattice axis leads to partitioning and folding of the original homogeneous crystal Brillouin zone onto a thin region around the center of the zone. A single homogeneous crystal Bloch function becomes a multicomponent wave function. Each component represents a superlattice subband. We use Loewdin's theorem to derive series expressions for the subband energies and wave functions, and discuss the relation between these solutions and the eigenvalues and eigenfunctions corresponding to quantum-well models. We apply the general results to a superlattice composed of two different types of simple two-band model materials

  2. A study on properties of uranium oxide using band theory

    International Nuclear Information System (INIS)

    This report describes the study done by author as a postdoctoral research associate at Japan Nuclear Cycle Development Institute. This report is divided into three parts: construction of a relativistic band calculation formalism based on the density functional theory, using this method, investigation of the electrical properties for ferromagnetic UGe2 and antiferromagnetic UO2. 1) A relativistic band calculation (RBC) method. Band calculations for the s, p, and d electric structure have been developed well in the practical application and theoretical study. But band calculation method threading magnetic 5f electrons as actinide compounds are complicated and needed relativistic approach, so it is behind with the study of the 5f system. In this study we construct the relativistic band calculation formalism valid for magnetic 5f electrons. 2) Electric properties of UGe2. The actinide compounds UGe2 is ferromagnetic, so the theoretical analysis is not well yet. The electric structure and Fermi surface of UGe2 are analyzed using the RBC. The theoretical results show that UGe2 is heavy electron with the 5f character and are agreement with experimental one. 3) Electric structure of nuclear fuel UO2. It is important to understand the mechanism of the thermal conductivity of nuclear fuel as antiferromagnetic UO2. The UO2 band calculation reflecting the thermal properties, into account of relativistic effect, have not done yes. So using the RBC the detailed electric structure of UO2 are obtained. (author)

  3. Scaling and paleodepth of compaction bands, Nevada and Utah

    Science.gov (United States)

    Schultz, Richard A.

    2009-03-01

    Measurements of the lengths and thicknesses of compaction bands in Navajo Sandstone from the Buckskin Gulch, Utah, field site demonstrate displacement-length scaling with a power law exponent of 0.5, consistent with previous values obtained independently for compaction bands from the Valley of Fire, southern Nevada, site. Compaction energies calculated in this paper for the Utah bands, Gc = 55-120 kJ/m2, and for the Nevada bands, Gc = 30-60 kJ/m2, are consistent with those estimated from laboratory experiments despite major differences in band length, thickness, degree of grain fracturing, and remote stress state. Using the field measurements of bands from both sites in the recently proposed inverse relation between the magnitude of remote band-normal compression and compaction band thickness predicts values of band-normal compression of 24-30 MPa for the Utah bands and 31-62 MPa for the Nevada bands. Given that compaction bands at both sites are steeply dipping, these values correspond to a regional tectonic compression oriented subhorizontally at the time of band growth. The results suggest that the compaction bands formed at relatively shallow paleodepths of 0.92-1.3 km at the Utah site and 0.54-1.1 km at the Nevada site, in accord with estimates of the thickness of overlying stratigraphic cover during Sevier-Laramide deformation at both sites. Growth of compaction bands at both field sites was likely facilitated by favorable host rock properties (well-sorted, coarse-grained, high-porosity sandstone sequences) deformed within a thrust faulting tectonic environment.

  4. Gutzwiller theory of band magnetism in LaOFeAs

    International Nuclear Information System (INIS)

    For the iron pnictide LaOFeAs we investigate multi-band Hubbard models which are assumed to capture the relevant physics. In our calculations, we employ the Gutzwiller variational theory which is a genuine many particle approach. We will present results both on the paramagnetic and antiferromagnetic phases of our model systems. These results show that a five band-model is not adequate to capture the relevant physics in LaOFeAs. However, our results for the eight band-model which includes the arsenic 4p bands reproduce the experimental data, especially the small magnetic moment, for a broad parameter regime.

  5. Reliability calculations

    International Nuclear Information System (INIS)

    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 complex systems. In order to increase the applicability of the programs variance reduction techniques can be applied to speed up the calculation process. Variance reduction techniques have been studied and procedures for implementation of importance sampling are suggested. (author)

  6. 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...

  7. Small Quadrupole Deformation for the Dipole Bands in 112In

    CERN Document Server

    Trivedi, T; Sethi, J; Saha, S; Kumar, S; Naik, Z; Parkar, V V; Naidu, B S; Deo, A Y; Raghav, A; Joshi, P K; Jain, H C; Sihotra, S; Mehta, D; Jain, A K; Choudhury, D; Negi, D; Roy, S; Chattopadhyay, S; Singh, A K; Singh, P; Biswas, D C; Bhowmik, R K; Muralithar, S; Singh, R P; Kumar, R; Rani, K

    2012-01-01

    High spin states in $^{112}$In were investigated using $^{100}$Mo($^{16}$O, p3n) reaction at 80 MeV. The excited level have been observed up to 5.6 MeV excitation energy and spin $\\sim$ 20$\\hbar$ with the level scheme showing three dipole bands. The polarization and lifetime measurements were carried out for the dipole bands. Tilted axis cranking model calculations were performed for different quasi-particle configurations of this doubly odd nucleus. Comparison of the calculations of the model with the B(M1) transition strengths of the positive and negative parity bands firmly established their configurations.

  8. 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.

  9. Accurate valence band width of diamond

    International Nuclear Information System (INIS)

    An accurate width is determined for the valence band of diamond by imaging photoelectron momentum distributions for a variety of initial- and final-state energies. The experimental result of 23.0±0.2 eV2 agrees well with first-principles quasiparticle calculations (23.0 and 22.88 eV) and significantly exceeds the local-density-functional width, 21.5±0.2 eV2. This difference quantifies effects of creating an excited hole state (with associated many-body effects) in a band measurement vs studying ground-state properties treated by local-density-functional calculations. copyright 1997 The American Physical Society

  10. Structures calculation

    International Nuclear Information System (INIS)

    Structures calculation is a research and applications field in permanent evolution thanks to the development of more and more performing computer tools for the modeling and the numerical simulation of complex structures taking into account the behaviour of more and more sophisticated materials. The aim of the Computational Structural Mechanics Association (CSMA) is to develop technical and scientific exchanges between industrial and research partners. This colloquium, organized every 2 years comprises 4 general conferences and 125 communications. Five papers were selected for INIS. Three of them deal with the dynamical modeling of the vibrational behaviour of reactor core components (fuel assemblies and control rod clusters), one concerns the load resistance of multi-perforated metal structures like steam generator tube plates or turbine blades, and the last paper concerns the humidity stability of composite materials used in particle detectors. (J.S.)

  11. Graphene Nano ribbon Conductance Model in Parabolic Band Structure

    International Nuclear Information System (INIS)

    Many experimental measurements have been done on GNR conductance. In this paper, analytical model of GNR conductance is presented. Moreover, comparison with published data which illustrates good agreement between them is studied. Conductance of GNR as a one-dimensional device channel with parabolic band structures near the charge neutrality point is improved. Based on quantum confinement effect, the conductance of GNR in parabolic part of the band structure, also the temperature-dependent conductance which displays minimum conductance near the charge neutrality point are calculated. Graphene nano ribbon (GNR) with parabolic band structure near the minimum band energy terminates Fermi-Dirac integral base method on band structure study. While band structure is parabola, semiconducting GNRs conductance is a function of Fermi-Dirac integral which is based on Maxwell approximation in nondegenerate limit especially for a long channel

  12. Effects of screening on the Plasmon Bands in Metallic Superlattices

    International Nuclear Information System (INIS)

    The effects of screening on the plasmon bands in an infinite metallic superlattice are considered. The special case of A1/mg superlattice is discussed. In the presence of screening and when the layers have equal thicknesses, the following effects are observed: Firstly the single band splits into two, the splitting being obvious in the long wavelength limit. Secondly, the bands narrow down with increasing layer thicknesses and become a single sharp band in the large thickness limit. Thirdly, asymptotic value of the band deviates from the corresponding value for the case with no screening at large layer thickness. The results of band calculations are discussed and energies of the modified interface plasmons are evaluated and their behavior is interpreted in terms of screening parameters of the metallic layers. (author)

  13. Elucidating the stop bands of structurally colored systems through recursion

    CERN Document Server

    Amir, Ariel

    2012-01-01

    Interference phenomena are the source of some of the spectacular colors of animals and plants in nature. In some of these systems, the physical structure consists of an ordered array of layers with alternating high and low refractive indices. This periodicity leads to an optical band structure that is analogous to the electronic band structure encountered in semiconductor physics; namely, specific bands of wavelengths (the stop bands) are perfectly reflected. Here, we present a minimal model for optical band structure in a periodic multilayer and solve it using recursion relations. We present experimental data for various beetles, whose optical structure resembles the proposed model. The stop bands emerge in the limit of an infinite number of layers by finding the fixed point of the recursive relations. In order for these to converge, an infinitesimal amount of absorption needs to be present, reminiscent of the regularization procedures commonly used in physics calculations. Thus, using only the phenomenon of...

  14. Graphene Nanoribbon Conductance Model in Parabolic Band Structure

    Directory of Open Access Journals (Sweden)

    Mohammad Taghi Ahmadi

    2010-01-01

    Full Text Available Many experimental measurements have been done on GNR conductance. In this paper, analytical model of GNR conductance is presented. Moreover, comparison with published data which illustrates good agreement between them is studied. Conductance of GNR as a one-dimensional device channel with parabolic band structures near the charge neutrality point is improved. Based on quantum confinement effect, the conductance of GNR in parabolic part of the band structure, also the temperature-dependent conductance which displays minimum conductance near the charge neutrality point are calculated. Graphene nanoribbon (GNR with parabolic band structure near the minimum band energy terminates Fermi-Dirac integral base method on band structure study. While band structure is parabola, semiconducting GNRs conductance is a function of Fermi-Dirac integral which is based on Maxwell approximation in nondegenerate limit especially for a long channel.

  15. Search for positive parity bands in 117Xe

    International Nuclear Information System (INIS)

    Excited states of 117Xe were populated via the reaction 28Si+92Mo at 100-120MeV. More than 40 new ?-transitions and three new positive parity bands have been observed by means of in-beam ?-ray spectroscopy. The previously known ?h11/2 bands were confirmed, and the ?g7/2 favored band was extended up to 47/2+ in which two bandcrossings have been observed at h?=0.33 and 0.44MeV, respectively. The band structures have been discussed by means of TRS and CSM calculations. A newly observed rotational band consisting of five ?-transitions has been considered as the ?h11/2 band of 117Cs. ((orig.))

  16. Multi-quasiparticle isomers and rotational bands in 181 Re

    International Nuclear Information System (INIS)

    High-spin states in 181 Re have been populated using the 176 Yb( 11 B, 6n) reaction and their decays studied using the CAESAR ? -ray spectrometer. Thirteen bands of rotational states have been observed based on 1-, 3- and 5-quasiparticle structures, including two new 5-quasiparticle isomers, with half-lives of 1.2 ?s and 22 ns. Angular correlation and distribution coefficients were obtained and ? -ray intensity ratios were used to extract |gK-gR|/Q0 ratios. Three K -forbidden decays were observed and their reduced hindrance factors were obtained and found to be consistent with known systematic behaviour. Band crossings were observed between 1- and 3-quasiparticle bands. These rotation-aligned 3-quasiparticle bands appear to have high K , and are identified as t -bands. Band mixing calculations support the assigned K -values. A unique degeneracy was observed for two I?=23/2- states at 1883 keV

  17. Propagation Energies Inferred from Deformation Bands in Sandstone

    Science.gov (United States)

    Schultz, R. A.; Soliva, R.

    2011-12-01

    The J-integral is used to calculate the band propagation energies Jband for pure and shear-enhanced compaction bands from four sandstones from around the world. The value obtained previously for the Valley of Fire (Utah) site assumed compactional offsets only across the bands; shearing offsets along these and shear-enhanced compaction bands (SECBs) from the Buckskin Gulch (Utah) and the recently reported Boncava quarry near Mornas (France) are consistent with trigonometrically obtained estimates calculated from band thickness and angle to the maximum compressive principal stress. Compactional offsets were calculated from porosity reductions from host rock to band. Cataclastic deformation bands from the Quartier de l'Etang quarry near Orange (France) were also analyzed for comparison with bands having smaller ratios of shear/compaction. Normal and shear stresses resolved across the bands at the time of their formation were estimated from stratigraphic overburden and friction coefficients for porous sandstones measured in the laboratory. Assuming that the SECBs may be characterized by small-scale yielding, so that Jband is equivalent to the strain energy release rate G, the values of Jband can be compared to the previous values. SECBs having strike-slip offsets from Valley of Fire have Jband = 11.1 kJ/m2, consistent with the previously reported range of GIc = 10-60 kJ/m2 calculated by using the J-integral approach by Rudnicki and Sternlof [2005]. Pure compaction bands (PCBs) from the same site have Jband = 5.5 kJ/m2, implying that less work is required to propagate PCBs than SECBs. The value of Jband for the Buckskin Gulch site, 60.5 kJ/m2, is consistent with the lower range of values for strain energy release rate obtained previously, GIc = 55-120 kJ/m2. Band propagation energy for SECBs from the Boncava quarry site, Jband = 16.4 kJ/m2, is comparable to that for similar structures from the Valley of Fire site. Cataclastic deformation bands at the Orange quarry site accommodate much larger values of shear offsets than do SECBs, with ratios of shear to compactional offsets > 5. Jband for these bands, 83.2 kJ/m2, exceeds those for either pure or shear-enhanced compaction bands deformed at approximately the same depth of burial by at least a factor of 5-15. This suggests that approximately an order of magnitude more work is required to propagate cataclastic deformation bands through the finer-grained host rock at the Orange quarry site than to produce SECBs in more poorly consolidated sandstones at the same depth.

  18. cap alpha. -helical polypeptide circular dichroism component band analysis

    Energy Technology Data Exchange (ETDEWEB)

    Rabenold, D.A.; Rhodes, W.

    1986-06-05

    Equations are presented for calculating circular dichroism component bands for short helical polymers. Also presented are equations for calculating the effect of high-frequency transitions, which are approximated by transition moment dyadics, on the low-frequency region of the spectra. For a rigid model of an ..cap alpha..-helix calculations show the following: (1) the isotropic part of the transition moment dyadic for high-energy transitions located on the amide is responsible for large induced long-wavelength circular dichroism contributions, (2) the net long-wavelength circular dichroism helix band is skewed with the negative high-frequency lobe being significantly reduced in intensity in comparison to the unperturbed helix band, (3) the chain length dependence of the circular dichroism is largely due to that of the helix band.

  19. Colourful calculations

    International Nuclear Information System (INIS)

    The formidable computational power of lattice QCD is finally allowing researchers to make solid predictions about the force that binds quarks inside protons and neutrons, describes Christine Davies. Understanding how the universe works at the most fundamental scale is often likened to peeling away the layers of an onion. The outermost layer of the onion represents atoms, and we have known about these for a century or so. The next layer of structure, which was revealed by Rutherford in 1911, is the atomic nucleus - a much smaller object that contains almost all of the atomic mass. Some 20 years after that discovery, physicists realized that the nucleus is composed of more fundamental objects called protons and neutrons. However, peeling back the next layer of the onion has turned out to be much more of a challenge. It is now universally accepted that protons and neutrons are made up of fractionally charged particles called quarks: two 'up' quarks and a 'down' quark in a proton, and two downs and an up in a neutron. There are six types of quarks in total, but none of them has ever been observed as a free particle. Smashing protons together at enormous energies in particle accelerators, for instance, reveals not single quarks but yet more particles made of quarks. Such particles are called hadrons, and there are hundreds of them: some are 'baryons', which contain three quarks, while the rest are 'mesons' made up of quark-antiquark pairs. It might therefore seem, as indeed it did to particle physicists in the 1960s, that the core of the onion is forever hidden. The only way we can understand the properties of quarks is to compare experimental measurements of hadrons with calculations based on quantum chromodynamics or QCD: the theory of the 'strong force' that binds quarks together. Despite being around for over 30 years, however, the equations of QCD have proved eye-wateringly difficult to solve. Indeed, to the immense frustration of particle physicists, it has been impossible to calculate properties of hadrons with an accuracy of better than 10%. In the December issue of Physics World, Christine Davies shows how a the technique 'lattice QCD' is allowing these equations to be solved much more accurately by representing space-time as a 4D lattice - which, she says, could reveal what the final layer of the onion looks like. (U.K.)

  20. New Kronig-Penney equation emphasizing the band edge conditions

    International Nuclear Information System (INIS)

    The Kronig-Penney problem is a textbook example for discussing band dispersions and band gap formation in periodic layered media. For example, in photonic crystals, the behaviour of bands next to the band edges is important for further discussions of such effects as inhibited light emission, slow light and negative index of refraction. However, the standard Kronig-Penney equation does not explicitly state the band edge conditions. This paper derives a new solution for the Kronig-Penney problem that explicitly displays the band edge conditions as well as contains all other essential physics of band formation. Therefore, the present exposition should show the student that the band edge conditions are not simply special cases of the familiar Kronig-Penney equation but, instead, are an integral part of the band theory. For the computationally minded student, the new equation is particularly convenient for calculating the positions of closely spaced band edges. The present results can be taught alongside the Kronig-Penney equation in advanced undergraduate or beginning graduate quantum mechanics, solid state theory and photonics courses dealing with wave propagation through periodic layered media

  1. Hyperspectral bands prediction based on inter-band spectral correlation structure

    Science.gov (United States)

    Ahmed, Ayman M.; Sharkawy, Mohamed El.; Elramly, Salwa H.

    2013-02-01

    Hyperspectral imaging has been widely studied in many applications; notably in climate changes, vegetation, and desert studies. However, such kind of imaging brings a huge amount of data, which requires transmission, processing, and storage resources for both airborne and spaceborne imaging. Compression of hyperspectral data cubes is an effective solution for these problems. Lossless compression of the hyperspectral data usually results in low compression ratio, which may not meet the available resources; on the other hand, lossy compression may give the desired ratio, but with a significant degradation effect on object identification performance of the hyperspectral data. Moreover, most hyperspectral data compression techniques exploits the similarities in spectral dimensions; which requires bands reordering or regrouping, to make use of the spectral redundancy. In this paper, we analyze the spectral cross correlation between bands for AVIRIS and Hyperion hyperspectral data; spectral cross correlation matrix is calculated, assessing the strength of the spectral matrix, we propose new technique to find highly correlated groups of bands in the hyperspectral data cube based on "inter band correlation square", and finally, we propose a new technique of band regrouping based on correlation values weights for different group of bands as network of correlation.

  2. Comparison of broad-band and narrow-band red and near-infrared vegetation indices

    International Nuclear Information System (INIS)

    An experiment has been conducted in which narrow-band field reflectance spectra were acquired of a rooted pinyon pine canopy with five different gravel backgrounds. Leaf area was successively removed as the measurements were repeated. From these reflectance spectra, narrow-band and broad-band (AVHRR, TM, MSS) red and near-infrared (NIR) vegetation index values were calculated. The performance of the vegetation indices was evaluated based on their capability to accurately estimate leaf area index (LAI) and percent green cover. Background effects were found for each of the tested vegetation indices. However, the background effects are most pronounced in the normalized difference vegetation index (NDVI) and ratio vegetation index (RVI). Background effects can be reduced using either the perpendicular vegetation index (PVI) or soil adjusted vegetation index (SAVI) formulations. The narrow-band versions of these vegetation indices had only slightly better accuracy than their broad-band counterparts. The background effects were minimized using derivative based vegetation indices, which measure the amplitude of the chlorophyll red-edge using continuous narrow-band spectra from 626 nm to 795 nm. (author)

  3. Bulk band structure of Bi2Te3

    DEFF Research Database (Denmark)

    Michiardi, Matteo; Aguilera, Irene; Bianchi, Marco; Eustáquio de Carvalho, Vagner; Orlando Ladeira, Luiz; Gomes Teixeira, Nayara; Avellar Soares, Edmar; Friedrich, Christoph; Blügel, Stefan; Hofmann, Philip

    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...

  4. Study Of A Novel C-Band Circular Slot Antenna Having Frquency Band-Notched Function

    OpenAIRE

    Rajan, S.

    2015-01-01

    The Circular slot antenna is designed for C-Band(4Ghz-8Ghz) is suitable for mobile applications centre frequency at 5 GHz. It contains 12 semicircular iteration section, each section is 1mm wide produce fringing effect. The proposed antenna has a compact size, good radiation characteristics, wide band-width of 4.6 GHz to satisfy the requirement of the current wireless communication systems. Antenna parameters like return loss(S11), gain, VSWR and radiation pattern are calculated a...

  5. 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...

  6. Shadow bands in the cuprates

    CERN Document Server

    Haas, S W; Dagotto, E; Lab, F; Haas, Stephan; Moreo, Adriana; Dagotto, Elbio; Lab, Field

    1994-01-01

    A consequence of strong antiferromagnetic correlations in models of high-Tc cuprates is the appearance in photoemission (PES) calculations of considerable more weight above the Fermi momentum {\\rm {\\bf p}_F } than expected for non-interacting electrons. This effect, first discussed by Kampf and Schrieffer (Phys. Rev. {\\bf B 41}, 6399 (1990)) under the name of ``shadow bands'', is here analyzed in the two dimensional Hubbard and t-J models using Monte Carlo and exact diagonalization techniques. It is concluded that for underdoped compounds weight above {\\rm {\\bf p}_F } could be observable in experimental PES data, while in the overdoped regime it will be likely hidden in the experimental background. In the intermediate region the signal is weak. Our results are thus compatible with recent experimental data by Aebi et al. (Phys. Rev. Lett. {\\bf 72}, 2757 (1994)) for Bi2212 at optimal doping. However, to definitely prove the existence of this effect in the cuprates, experiments in the underdoped regime are neces...

  7. Electron band theory 1952-1962

    International Nuclear Information System (INIS)

    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. Unoccupied band structure of wurtzite GaN(0001)

    Energy Technology Data Exchange (ETDEWEB)

    Valla, T.; Johnson, P.D. [Department of Physics, Brookhaven National Laboratory, Upton, New York 11973 (United States); Dhesi, S.S.; Smith, K.E. [Department of Physics, Boston University, Boston, Massachusetts 02215 (United States); Doppalapudi, D.; Moustakas, T.D. [Department of Electrical and Computer Engineering, Boston University, Boston, Massachusetts 02215 (United States); Shirley, E.L. [NIST, PHY B208, Gaithersburg, Maryland 20899 (United States)

    1999-02-01

    We report an inverse photoemission study of the unoccupied states of thin-film {ital n}-type wurtzite GaN. For incident electron energies below 30 eV, free-electron bands do not provide a good description of the initial state. However, using a calculated quasiparticle band structure for the initial state, we can obtain good agreement between our measurements and the calculated low-lying conduction bands. No evidence of unoccupied surface states is observed in the probed part of the Brillouin zone, confirming earlier angle resolved photoemission studies, which identified the surface states on GaN(0001) as occupied dangling bond states, resonant with the valence band. {copyright} {ital 1999} {ital The American Physical Society}

  9. Highly deformed high-spin band in 125I

    International Nuclear Information System (INIS)

    High-spin states in 125I have been investigated using the reaction 82Se(48Ca, p4n) at a beam energy of 200 MeV and γ-ray coincidence events were detected using the Gammasphere spectrometer. A deformed rotational band, extending up to Iπ=95/2-, was observed for the first time in a heavier odd-A iodine nucleus. The characteristics of the band are very similar to those of the highly deformed bands observed recently in neighboring nuclei and it is essentially identical to one of the previously known bands in 126Xe. The experimental results are compared to cranked Nilsson-Strutinsky calculations and possible configurations for the band are discussed.

  10. Flat Bands Under Correlated Perturbations

    OpenAIRE

    Bodyfelt, Joshua D.; Leykam, Daniel; Danieli, Carlo; Yu, Xiaoquan; Flach, Sergej

    2014-01-01

    Flat band networks are characterized by coexistence of dispersive and flat bands. Flat bands (FB) are generated by compact localized eigenstates (CLS) with local network symmetries, based on destructive interference. Correlated disorder and quasiperiodic potentials hybridize CLS without additional renormalization, yet with surprising consequencies: (i) states are expelled from the FB energy $E_{FB}$, (ii) the localization length of eigenstates vanishes as $\\xi \\sim 1 / \\ln (E- E_{FB})$, (iii)...

  11. Ethmocephaly with amniotic band syndrome

    Directory of Open Access Journals (Sweden)

    Gobinda Das

    2012-01-01

    Full Text Available Ethmocephaly is the rarest form of holoprosencephaly, which occurs due to an incomplete cleavage of the forebrain. Clinically, the disease presents with a proboscis, hypotelorism, microphthalmos and malformed ears. Amniotic band syndrome is another rare congenital malformation with ring-like constriction bands in the limbs, head, face or trunk. We present a case of ethmocephaly with amniotic band syndrome, which is likely the first of its kind, published in the literature.

  12. Photonic band structure

    International Nuclear Information System (INIS)

    We learned how to create 3-dimensionally periodic dielectric structures which are to photon waves, as semiconductor crystals are to electron waves. That is, these photonic crystals have a photonic bandgap, a band of frequencies in which electromagnetic waves are forbidden, irrespective of propagation direction in space. Photonic bandgaps provide for spontaneous emission inhibition and allow for a new class of electromagnetic micro-cavities. If the perfect 3-dimensional periodicity is broken by a local defect, then local electromagnetic modes can occur within the forbidden bandgap. The addition of extra dielectric material locally, inside the photonic crystal, produces open-quotes donorclose quotes modes. Conversely, the local removal of dielectric material from the photonic crystal produces open-quotes acceptorclose quotes modes. Therefore, it will now be possible to make high-Q electromagnetic cavities of volume approx-lt 1 cubic wavelength, for short wavelengths at which metallic cavities are useless. These new dielectric micro-resonators can cover the range all the way from millimeter waves, down to ultraviolet wavelengths

  13. Relative spins and excitation energies of superdeformed bands in 190Hg: Further evidence for octupole vibration

    International Nuclear Information System (INIS)

    An experiment using the Eurogam phase II ?-ray spectrometer confirms the existence of an excited superdeformed (SD) band in 190Hg and its very unusual decay into the lowest SD band over 3--4 transitions. The energies of the transitions linking the two SD bands have been firmly established, and their angular distributions are consistent with a dipole character. Comparisons with calculations using random-phase approximation indicate that the excited SD band can be interpreted as an octupole-vibrational structure

  14. Effect of tool eccentricity on surface periodic banded structures in friction stir welding

    Science.gov (United States)

    Guo, N.; Wang, M. R.; Meng, Q.; Zhou, L.; Tang, D. Y.

    2015-12-01

    This paper describes the relationship between tool eccentricity and surface formation of periodic banded structures in friction stir welding. Motion characteristics of welding tool are calculated to explore the forming mechanism of banded structures. The results reveal that the welding tool motion differences on advancing side and retreating side caused by eccentricity are crucial for the formation of banded structures. The crests and troughs of banded structures form during tool motion on retreating side and advancing side, respectively.

  15. Relative spins and excitation energies of superdeformed bands in $^{190}$Hg further evidence for octupole vibration

    CERN Document Server

    Crowell, B; Janssens, R V F; Blumenthal, D J; Wilson, A N; Sharpey-Schafer, J F; Nakatsukasa, T; Ahmad, I; Astier, A; Azaiez, F; Du Croix, L; Gall, B J P; Hannachi, F; Khoo, T L; Korichi, A; Lauritsen, T; Lpez-Martens, A; Meyer, M R; Nisius, D; Paul, E S; Porquet, M G; Redon, N; Crowell, B; Carpenter, M P; Janssens, R V F; Blumenthal, D J; Wilson, A N; Sharpey-Schafer, J F; Nakatsukasa, T; du Croux, L; Gall, B J P; Hannachi, F; Khoo, T L; Korichi, A; Lauritsen, T; Lopez-Martens, A; Meyer, M; Nisius, D; Paul, E S; Porquet, M G; Redon, N

    1994-01-01

    An experiment using the Eurogam Phase II gamma-ray spectrometer confirms the existence of an excited superdeformed (SD) band in 190Hg and its very unusual decay into the lowest SD band over 3-4 transitions. The energies and dipole character of the transitions linking the two SD bands have been firmly established. Comparisons with RPA calculations indicate that the excited SD band can be interpreted as an octupole-vibrational structure.

  16. M-Band Graphic Equalizer

    OpenAIRE

    Dr. P. Mallikarjuna Rao; Prof. Ch.Srinivasa Kumar

    2011-01-01

    This paper deals with the concept of filter banks. Filter banks are a group of band-pass filters connected in parallel. Each parallel connection forms a channel for different frequency-bands present in the input signal. The output of the filter bank is formed by merging these channels. The main theme behind the use of filter banksis to boost or attenuate different individual bands of frequencies present in a signal, without affecting other bands. There are several ways of realizing an filter ...

  17. Nuclear field theory treatment of K not= 0 rotational bands

    International Nuclear Information System (INIS)

    The properties of the lowest members of K not= 0 rotational bands are described as anharmonic vibrational bands. The anharmonicity is calculated by the method called Nuclear Field Theory (particle-vibration coupling). It is shown to be important not to truncate the diagrammatic expansion at a fixed number of vertices. Instead, the way in which the diagrams depend on the number of degrees of freedom participating is used to guide the truncation. (orig.)

  18. Systematic description of superdeformed bands in the mass-190 region

    Energy Technology Data Exchange (ETDEWEB)

    Sun, Yang; Guidry, M. [Oak Ridge National Lab., TN (United States)]|[Univ. of Tennessee, Knoxville, TN (United States); Zhang, Jing-ye [Univ. of Tennessee, Knoxville, TN (United States)

    1996-12-31

    Superdeformed bands for the mass-190 region are described by the Projected Shell Model. Even-even, odd mass and odd-odd nuclei are equally well described. Good agreement with available data for all isotopes studied is obtained. The authors calculation of electromagnetic properties and pairing correlations provides an understanding of the observed gradual increase of dynamical moments of inertia with angular momentum observed in many bands in this mass region.

  19. Garage Band or GarageBand[R]? Remixing Musical Futures

    Science.gov (United States)

    Vakeva, Lauri

    2010-01-01

    In this paper, I suggest that it is perhaps time to consider the pedagogy of popular music in more extensive terms than conventional rock band practices have to offer. One direction in which this might lead is the expansion of the informal pedagogy based on a "garage band" model to encompass various modes of digital artistry wherever this artistry…

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

    International Nuclear Information System (INIS)

    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

  1. In-band and inter-band B(E2) values within the Triaxial Projected Shell Model

    International Nuclear Information System (INIS)

    The Triaxial Projected Shell Model (TPSM) has been successful in providing a microscopic description of the energies of multi-phonon vibrational bands in deformed nuclei. We report here on an extension of the TPSM to allow, for the first time, calculations of B(E2) values connecting γ- and γγ-vibrational bands and the ground-state band. The method is applied to 166,168Er. It is shown that most of the existing B(E2) data can be reproduced rather well, thus strongly supporting the classification of these states as γ-vibrational states. However, significant differences between the data and the calculation are seen in those B(E2) values which involve odd-spin states of the γ-band. Understanding these discrepancies requires accurate experimental measurements and perhaps further improvements of the TPSM. (orig.)

  2. High-spin intruder band in $^{107}$In

    CERN Document Server

    Ideguchi, E; Ganioğlu, E; Hadinia, B; Lagergren, K; Bäck, T; Johnson, A; Wyss, R; Eeckhaudt, S; Grahn, T; Greenlees, P; Julin, R; Juutinen, S; Kettunen, H; Leino, M; Leppanen, A -P; Nieminen, P; Nyman, M; Pakarinen, J; Rahkila, P; Scholey, C; Uusitalo, J; Joss, D T; Paul, E S; Wiseman, D R; Wadsworth, R; Afanasjev, A V; Ragnarsson, I

    2010-01-01

    High-spin states in the neutron deficient nucleus $^{107}$In were studied via the $^{58}$Ni($^{52}$Cr, 3p) reaction. In-beam $\\gamma$ rays were measured using the JUROGAM detector array. A rotational cascade consisting of ten $\\gamma$-ray transitions which decays to the 19/2$^{+}$ level at 2.002 MeV was observed. The band exhibits the features typical for smooth terminating bands which also appear in rotational bands of heavier nuclei in the A$\\sim$100 region. The results are compared with Total Routhian Surface and Cranked Nilsson-Strutinsky calculations.

  3. Band alignment of two-dimensional lateral heterostructures

    CERN Document Server

    Zhang, Junfeng; Xie, Weiyu; Zhang, S B

    2016-01-01

    Band alignment in two-dimensional (2D) lateral heterostructures is fundamentally different from three-dimensional (3D), as Schottky barrier height is at the Schottky-Mott limit and band offset is at the Anderson limit, regardless interfacial conditions. This robustness arises because, in the asymptotic limit, effect of interfacial dipole vanishes. First-principles calculations of graphene/h-BN and MoS2/WS2 show that 2D junction width W is typically an order of magnitude longer than 3D. Therefore, heterostructures with dimension less than W can also be made, leading to tunable band alignment.

  4. Massive band gap variation in layered oxides through cation ordering.

    Science.gov (United States)

    Balachandran, Prasanna V; Rondinelli, James M

    2015-01-01

    The electronic band gap is a fundamental material parameter requiring control for light harvesting, conversion and transport technologies, including photovoltaics, lasers and sensors. Although traditional methods to tune band gaps rely on chemical alloying, quantum size effects, lattice mismatch or superlattice formation, the spectral variation is often limited to Popper oxide. First-principles calculations show that ordering electrically charged [LaO](1+) and neutral [SrO](0) monoxide planes imposes internal electric fields in the layered oxides. These fields drive local atomic displacements and bond distortions that control the energy levels at the valence and conduction band edges, providing a path towards electronic structure engineering in complex oxides. PMID:25635516

  5. Band-mixing-mediated Andreev reflection of semiconductor holes

    OpenAIRE

    Futterer, David; Governale, Michele; Zuelicke, Ulrich; König, Jürgen

    2011-01-01

    We have investigated Andreev-reflection processes occurring at a clean interface between a $p$-type semiconductor and a conventional superconductor. Our calculations are performed within a generalized Bogoliubov-de Gennes formalism where the details of the semiconductor band structure are described by a $6\\times 6$ Kane model. It is found that Andreev reflection of light-hole and heavy-hole valence-band carriers is generally possible and that the two valence-band hole types can be converted i...

  6. A new construction algorithm of narrow-band function for artificial history simulation method based on narrow-band superposition

    International Nuclear Information System (INIS)

    In this paper, a new type of narrow-band function is proposed for the artificial history simulation method based on narrow-band superposition, which aims to meet the needs of both fitting of the target response spectrum and envelop of the power spectral density. The new narrow-band function is based on the normal distribution function and trigonometric functions. Its band width can be controlled and it decays rapidly on both sides. While the target response spectrum is fitted by superimposing the new narrow-band time history, the power spectral density is enveloped by modifying the Fourier amplitude spectrum locally. The numerical example demonstrates that not only the artificial time history generated by this algorithm reaches high matching precision to the target response spectrum, but also the corresponding calculated power spectrum envelopes the target power spectrum. (authors)

  7. 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.

  8. Two-Dimensional Ferroelectric Photonic Crystals: Optics and Band Structure

    CERN Document Server

    Simsek, Sevket; Ozbay, Ekmel

    2013-01-01

    In this report we present an investigation of the optical properties and band structure calculations for the photonic structures based on the functional materials- ferroelectrics. A theoretical approach to the optical properties of the 2D and 3D photonic crystals which yields further insight in the phenomenon of the reflection from different families of lattice planes in relation to the presence of photonic gaps or photonic bands. We calculate the photonic bands and optical properties of LiNbO3 based photonic crystals. Calculations of reflection and transmission spectra show the features correspond to the onset of diffraction, as well as to additional reflectance structures at large values of the angle of incidence.

  9. The Moral Ends of Band

    Science.gov (United States)

    Allsup, Randall Everett

    2012-01-01

    This article provides a theoretical framework through which to reimagine and revitalize contemporary music education practices, using the large ensemble paradigm called "band" as the primary unit of analysis. Literature suggests that band places too much emphasis on teacher control and external measures of validation. Critics propose replacing…

  10. Superdeformed band in 147Tb

    International Nuclear Information System (INIS)

    A superdeformed band has been observed in the 147Tb nucleus which was produced with the reaction 100Mo(51V,4n)147Tb at a bombarding energy of 230 MeV. The band configuration is assigned as π63ν71 with a total parity and signature of (π,α)=(-,+1/2). copyright 1996 The American Physical Society

  11. Band structures of ZnTe:O alloys with isolated oxygen and with clustered oxygen impurities

    International Nuclear Information System (INIS)

    Highlights: • Band structures of ZnTe:O alloy highly depends on the status of oxygen. • Clustered oxygen lowers the bandgap while isolated oxygen increases the bandgap. • The solar adsorption efficiency of ZnTe:O can be improved by oxygen clustering. -- Abstract: First-principles calculations reveal that band structures of ZnTe:O alloys highly depend on the configuration of oxygen in the alloy. For alloys with isolated oxygen, the calculated band structure shows the formation of intermediate states between valence and conduction band and the shift of conduction band to higher energy level. It expands the gap between valence and conduction band. For alloys with clustered oxygen, the formation of intermediate band is still observed, while the gap between valence and conduction band is decreased. For alloys with oxygen impurities adjacent to Zn vacancy, the band structure only shows the decrease of the gap between valence and conduction band without the formation of any intermediate band. These results suggest the critical role of Zn–O bonding in determining the energy level of the impurity states. On the basis of our results, a possible band engineering approach is suggested in order to improve the performance of ZnTe:O alloy as intermediate band solar adsorbent

  12. Identification of triaxial strongly deformed band in {sup 168}Hf.

    Energy Technology Data Exchange (ETDEWEB)

    Yadav, R. B.; Ma, W. C.; Hagemann, G. B.; Bengtsson, R.; Ryde, H.; Carpenter, M. P.; Janssens, R. V. F.; Khoo, T. L.; Kondev, F. G.; Lauritsen, T.; Lister, C. J.; Mississippi State Univ.; Niels Bohr Inst.; Lund Inst. of Tech.; Lund. Univ.; Univ. di Milano; Univ. of Bonn; U.S. Naval Academy; Univ. of Oslo; Univ. of Tennessee

    2008-01-01

    Possible decay pathways associated with three candidates for triaxial strongly deformed (TSD) bands in {sup 168}Hf have been investigated. The spin and excitation energy of the strongest band, TSD1, were determined approximately based on {gamma}-ray coincidence relationships. Discrete links were established for the second band. The overall agreement between the observed properties of the bands and cranking calculations using the ULTIMATE CRANKER code provides strong support for an interpretation where band TSD1 is associated with a TSD minimum, ({var_epsilon}{sub 2},{gamma}) {approx} (0.43,20{sup o}), involving the {pi}(i{sub 13/2}){sup 2} and the {nu}(j{sub 15/2}) high-j orbitals. This constitutes the first identification of a TSD band in Hf isotopes, which has been long-predicted by theoretical studies. The second band is understood as being associated with a near-prolate shape and a deformation enhanced with respect to the normal deformed bands. It is proposed to be built on the {pi}(i{sub 13/2}h{sub 9/2}) {nu}(i{sub 13/2}){sup 2} configuration.

  13. Superdeformed band in 130Ce

    International Nuclear Information System (INIS)

    An open-quotes identicalclose quotes superdeformed (SD) band has been discovered in the nucleus 130Ce. This band has transition energies which are identical to the half-way points between the energies in the yrast SD band of 131Ce to a mean degeneracy of 0.4%. The discovery of this band completes the chain of SD Ce isotopes from 129Ce to 133Ce. However, at 0.5% of the reaction channel, it is populated with an intensity which is an order of magnitude smaller than neighboring SD bands. The valence neutron configuration is assigned as ν61 with a hole in either the [523]7/2- or [411]1/2+ Nilsson orbitals. copyright 1996 The American Physical Society

  14. Simple band model of doped fullerene crystal

    International Nuclear Information System (INIS)

    We used quantum billiard with many scattering centers to describe conducting electrons properties in AC60 crystals, where A denotes alkali metal. We focus our attention on the A3C60 crystal, for which we calculate the band structure, density of states, and conductivity for normal electrons. Conductivity shows linear dependence on temperature in this model, which agrees well with experimental data. We also discuss consequences of our results for superconductivity mechanism in A3C60 and possibilities of analogous approach to describe electron properties in fused fullerenes and multiply connected carbon clusters. (author)

  15. Energy band gaps in periodic bent graphene

    Science.gov (United States)

    Xie, Wenze; Li, Zhongyao

    2016-01-01

    Based on the first-principles calculations, we studied the energy bandgaps of the two kinds of periodic bent graphenes: smooth-bent graphene and stepped graphene. In the smooth-bent graphene, the sinusoidal type of graphene superlattice is a gapless semiconductor as the flattened graphene. The periodic smooth bending is unable to open the bandgap of graphene. Although the bandgap can be larger than 100 meV in stepped graphene, it is sensitively dependent on the details of structure. Band gap can only be opened in a certain range of tilt angle. The localized states greatly influence the bandgap opening in stepped graphene.

  16. Photonic band gaps with layer-by-layer double-etched structures

    International Nuclear Information System (INIS)

    Periodic layer-by-layer dielectric structures with full three-dimensional photonic band gaps have been designed and fabricated. In contrast to previous layer-by-layer structures the rods in each successive layer are at an angle of 70.5 degree to each other, achieved by etching both sides of a silicon wafer. Photonic band-structure calculations are utilized to optimize the photonic band gap by varying the structural geometry. The structure has been fabricated by double etching Si wafers producing millimeter wave photonic band gaps between 300 and 500 GHz, in excellent agreement with band calculations. Overetching this structure produces a multiply connected geometry and increases both the size and frequency of the photonic band gap, in very good agreement with experimental measurements. This new robust double-etched structure doubles the frequency possible from a single Si wafer, and can be scaled to produced band gaps at higher frequencies. copyright 1996 American Institute of Physics

  17. Compatibility of infrared band models with scattering

    Science.gov (United States)

    Reed, R. A.; Brown, D. G.; Hiers, R. S., III; Cromwell, B. K.; Zaccardi, V. A.

    1994-04-01

    Techniques for the computation of radiative heating from aluminized solid propellant rocket exhaust plumes must account for infrared emission and absorption by hot H2O and CO2 in the presence of strong three-dimensional aerosol scattering by micron-sized Al2O3 droplets and particles. Radiative heating computations are usually performed over wide spectral intervals using infrared band models. However, no rigorous extension to infrared band models has been proposed for situations with scattering. Indeed, band models and scattering are widely held to be incompatible. Practical engineering calculations of plume radiative heating have therefore proceeded, using various approximations to the transport equation. Although the errors in these approximations are believed to be reasonably small, they have never been quantified because of the lack of rigorous results. In order to help remedy this deficiency, this article develops two different rigorous solutions. Although they are currently restricted to homogeneous media, they nevertheless provide a previously unavailable means of calibrating code performance and assessing the accuracy of various approximation schemes. Some sample applications are provided for the Space Shuttle Solid Rocket Booster.

  18. Microstrip microwave band gap structures

    Indian Academy of Sciences (India)

    V Subramanian

    2008-04-01

    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 formed by removing the substrate material in a periodic manner. This paper also demonstrates that these structures can serve as a non-destructive characterization tool for materials, a duplexor and frequency selective coupler. The paper presents both experimental results and theoretical simulation based on a commercially available finite element methodology for comparison.

  19. Population of rotational bands in superheavy nuclei

    Directory of Open Access Journals (Sweden)

    Antonenko N.V.

    2012-02-01

    Full Text Available Using the statistical approach, we study the population of ground-state rotational bands of superheavy nuclei produced in the fusion-evaporation reactions 208Pb(48Ca, 2n254No, 206Pb(48Ca, 2n252No, and 204Hg(48Ca, 2n250Fm. We calculate relative intensities of E2-transitions between the rotational states and entry spin distributions of the residual nuclei, evaporation residue cross sections, and excitation functions for these reactions. Fermi-gas model is used for the calculation of level density, and damping of shell effects both with excitation energy and angular momentum is taking into account. The results are in a good agreement with the experiment data.

  20. Speckles and Shadow Bands

    Science.gov (United States)

    Mason, Brian D.

    1995-03-01

    Speckle interferometry has for the past two decades provided a means to measure very accurate relative positions of binary stars, data crucial to the fundamental determination of basic stellar parameters. As a technique for observing small angular separations speckle interferometry is exceeded only by long baseline interferometry (a technique still in infancy) and the observation of lunar occultation phenomena. As the moon passes in front of stars the light coming from those stars is occulted. Occultations of binary stars can determine relative intensities and can measure separations which are comparable to those measured by long-baseline interferometers. The data are difficult to interpret since the measured separation is a projection of the true angular separation and non-standard filters are often used. No complete listing of all occultation measures has been published since the compilation of David Evans (IAU Colloquium No. 62, Current Techniques in Double and Multiple Star Research, Lowell Observatory Bulletin No. 167, 1981, eds. Harrington, R.A. \\& Franz, O.G., Lowell Observatory, Flagstaff). The dissertation presents 772 measures of 357 systems, an increase of 60\\% over the Evans catalog. The methodology of speckle interferometry is presented, followed by 362 re-reduction measures and 253 new measures. The re-reduction measures were cases where prior analysis showed no companion. With improved reduction algorithms, detection frequency significantly increased. One observation in eight previously showing no companion produced a measurable result. Results were obtained with the 1.8-m Perkins telescope of Lowell Observatory, the 2.5-m Hooker telescope of Mt. Wilson Observatory, the 3.8-m Mayall telescope of Kitt Peak National Observatory and the 4.0-m telescope at Cerro Tololo InterAmerican Observatory. All but 130 of the occultation objects have speckle observations. The likelihood of future detection by speckle is considered. An analysis of 131 negative results is presented. Of the remaining 96 systems, 66 have been detected by speckle interferometry, 13 for the first time, and 17 new orbits have been calculated. Of these orbits, five (HR 793 = Bla Aa, ADS 3608 = A 1844, HR 3880 = McA 34, HR 5652 = B 2531 Aa, HR 7776 = $\\beta$ Cap) have improved elements over previous orbit calculations, four (BD$+$24~1805 = Cou 929, ADS 17052 = A 2700, HR 9041 = Fin 359, ADS 17111 = A 2100) have previous but significantly different orbits, five (HR 132 = McA 1 Aa, HR 1808 = McA 19 Aa, HR 2343 = Btz Aa, HR 8060 = Fin 328, HR 8704 = McA 73) are first orbits, and three (HR 763 = McA 7, HR 2130 = McA 24, HR 2846 = McA 30 Aa) are first orbits of spectroscopic binaries. The occultation catalog, speckle measures, and new orbits will be presented in subsequent CHARA publications. The detection of occultation binaries by speckle interferometry seems to be predictable, however, there appear to be a small sample of occultation binaries which cannot be detected. These may be spurious. Lunar occultation measures place a good limit on $\\Delta$m for speckle of about 3.0. CHARA hopes to complete a survey of all occultation objects with current scheduled runs which should result in a further five to ten objects resolved for the first time. While the rate of occultation measures has dropped significantly, they are still continuing to provide useful complementary data for other binary star methods. (SECTION: Dissertation Summaries)

  1. Nuclear dissipation and the feeding of superdeformed bands

    International Nuclear Information System (INIS)

    Statistical model calculations including nuclear dissipation were performed to calculate the high-energy ?-ray spectrum following the reaction 16O+159Tb. Including dissipation changes the spin population distribution leading to evaporation residues and fission. The calculations show that a larger fraction of the highest partial waves contributes to evaporation residues than standard statistical model calculations predict (an increase of 65% for spins >65?). This effect is shown to provide an explanation for enhanced feeding of superdeformed bands which are populated by the highest partial waves leading to evaporation residues

  2. Integrated calculator programs for pharmacokinetic calculations.

    Science.gov (United States)

    Robb, R A; Bauer, L A; Koup, J R

    1982-05-01

    A package of integrated programs for calculating pharmacokinetic variables and drug-dosing regimens using a hand-held programmable calculator is described. Twelve pharmacokinetic programs, which were based on previously published pharmacokinetic equations, were developed for use in a HP-41C hand-held calculator (Hewlett-Packard). The programs perform, pharmacokinetic calculations for many drugs, including digoxin, theophylline, phenytoin, nd the aminoglycosides. Also programs for ideal body weight, body surface area, and creatinine clearance calculations are included. Eleven of the 12 programs can be stored in the calculator at any time. Values generated in one program are stored in memory registers and can be recalled directly for use in other programs. The calculator has a continuous memory; therefore, all stored data, programs, and functions are maintained when the calculator is turned off. The integrated calculator programs provide a quick and reliable means of applying pharmacokinetic principles to everyday hospital pharmacy practice. PMID:7081256

  3. Amchitka 1980 waterfowl banding report

    Data.gov (United States)

    US Fish and Wildlife Service, Department of the Interior — Waterfowl banding on Amchitka Island, Alaska was conducted between 5 August and 6 October 1980. Five traps were constructed and set for a total of 195 trap days....

  4. Study of intruder band in 112Sn

    International Nuclear Information System (INIS)

    Excited states of the positive-parity intruder band in 112Sn, populated in the 100Mo(20Ne,?4n) reaction at a beam energy of 136 MeV, have been studied. The band has been observed up to 11570.0 keV with spin (24+). Mean lifetimes have been measured for six states up to the 22+, 10335.1 keV level and an upper limit of the lifetime has been estimated for the 11570.0 keV (24+) state. The B(E2) values, derived from the present lifetime results, correspond to a moderate quadrupole deformation of ?2?0.18 for states with spin J?>=12+, and the decrease in B(E2) for the 14+->12+ transition is consistent with a ?(h11/2)2 alignment at ??0.35 MeV, predicted by a cranked shell-model calculation. Total Routhian surface calculations predict a triaxial shape following the alignment

  5. Phonovoltaic. II. Tuning band gap to optical phonon in graphite

    Science.gov (United States)

    Melnick, Corey; Kaviany, Massoud

    2016-03-01

    An efficient phonovoltaic (pV) material requires a highly energetic optical phonon (Ep ,O≫kBT ) with linewidth dominated by the electron-phonon (e-p) coupling and resonant with its electronic band gap (Δ Ee ,g ), as discussed in Paper I [C. Melnick and M. Kaviany, Phys. Rev. B 93, 094302 (2016), 10.1103/PhysRevB.93.094302]. No current material combines these properties. While graphite (graphene) has the former two, it lacks a band gap. Opening and tuning the band gap in graphite is challenging due to the stability of the Dirac point, e.g., under a uniaxial strain <0.25 . We tune its band gap through partial hydrogenation using extensive ab initio calculations and find a stable graphame structure with Δ Ee ,g≃Ep ,O≃200 meV, C128H1 ×24 . We calculate the e-p coupling in tuned C128H1 ×24 and graphene and show that the transition from π -π* (graphene) to σ -σ* (graphane) bands suppresses the electron-phonon coupling, such that optical phonons in C128H1 ×24 primarily downconvert, and it does not achieve a high figure of merit (ZpV<0.1 ). Ab initio phonon-phonon couplings are calculated for graphane and graphene to support this result. Overall, we develop a material with Ep ,O≃Δ Ee ,g≫kBT and a method for tuning and evaluating pV materials.

  6. Band gap anomaly and topological properties in lead chalcogenides

    Science.gov (United States)

    Simin, Nie; Xiao, Yan Xu; Gang, Xu; Zhong, Fang

    2016-03-01

    Band gap anomaly is a well-known issue in lead chalcogenides PbX (X = S, Se, Te, Po). Combining ab initio calculations and tight-binding (TB) method, we have studied the band evolution in PbX, and found that the band gap anomaly in PbTe is mainly related to the high on-site energy of Te 5s orbital and the large s-p hopping originated from the irregular extended distribution of Te 5s electrons. Furthermore, our calculations show that PbPo is an indirect band gap (6.5 meV) semiconductor with band inversion at L point, which clearly indicates that PbPo is a topological crystalline insulator (TCI). The calculated mirror Chern number and surface states double confirm this conclusion. Project supported by the National Natural Science Foundation of China (Grant No. 11204359), the National Basic Research Program of China (Grant No. 2013CB921700), and the Strategic Priority Research Program (B) of the Chinese Academy of Sciences (Grant No. XDB07020100).

  7. Spin susceptibility of Anderson impurities in arbitrary conduction bands

    Science.gov (United States)

    Fang, Tie-Feng; Tong, Ning-Hua; Cao, Zhan; Sun, Qing-Feng; Luo, Hong-Gang

    2015-10-01

    Spin susceptibility of Anderson impurities is a key quantity in understanding the physics of Kondo screening. Traditional numerical renormalization group (NRG) calculation of the impurity contribution ?imp to susceptibility, defined originally by Wilson in a flat wide band, has been generalized before to structured conduction bands. The results brought about non-Fermi-liquid and diamagnetic Kondo behaviors in ?imp, even when the bands are not gapped at the Fermi energy. Here, we use the full density-matrix (FDM) NRG to present high-quality data for the local susceptibility ?loc and to compare them with ?imp obtained by the traditional NRG. Our results indicate that those exotic behaviors observed in ?imp are unphysical. Instead, the low-energy excitations of the impurity in arbitrary bands only without gap at the Fermi energy are still a Fermi liquid and paramagnetic. We also demonstrate that unlike the traditional NRG yielding ?loc less accurate than ?imp, the FDM method allows a high-precision dynamical calculation of ?loc at much reduced computational cost, with an accuracy at least one order higher than ?imp. Moreover, artifacts in the FDM algorithm to ?imp and origins of the spurious non-Fermi-liquid and diamagnetic features are clarified. Our work provides an efficient high-precision algorithm to calculate the spin susceptibility of impurity for arbitrary structured bands, while negating the applicability of Wilson's definition to such cases.

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

    International Nuclear Information System (INIS)

    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 (? = 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

  9. Exact two-component relativistic energy band theory and application

    Science.gov (United States)

    Zhao, Rundong; Zhang, Yong; Xiao, Yunlong; Liu, Wenjian

    2016-01-01

    An exact two-component (X2C) relativistic density functional theory in terms of atom-centered basis functions is proposed for relativistic calculations of band structures and structural properties of periodic systems containing heavy elements. Due to finite radial extensions of the local basis functions, the periodic calculation is very much the same as a molecular calculation, except only for an Ewald summation for the Coulomb potential of fluctuating periodic monopoles. For comparison, the nonrelativistic and spin-free X2C counterparts are also implemented in parallel. As a first and pilot application, the band gaps, lattice constants, cohesive energies, and bulk moduli of AgX (X = Cl, Br, I) are calculated to compare with other theoretical results.

  10. 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.

  11. Dipole Bands in 196Hg

    International Nuclear Information System (INIS)

    High spin states in 196Hg have been populated in the 198Pt(α,6n) reaction at 65 MeV and the level scheme has been extended. A new dipole band has been observed and a previously observed dipole has been confirmed. Excitation energies, spins and parities of these bands were determined from DCO ratio and linear polarization measurements. Possible quasiparticle excitations responsible for these structures are discussed.

  12. First principle study of band structure of SrMO3 perovskites

    Science.gov (United States)

    Daga, Avinash; Sharma, Smita

    2016-05-01

    First principle study of band structure calculations in the local density approximations (LDA) as well as in the generalized gradient approximations (GGA) have been used to determine the electronic structure of SrMO3 where M stands for Ti, Zr and Mo. Occurrence of band gap proves SrTiO3 and SrZrO3 to be insulating. A small band gap is observed in SrMoO3 perovskite signifies it to be metallic. Band structures are found to compare well with the available data in the literature showing the relevance of this approach. ABINIT computer code has been used to carry out all the calculations.

  13. Superdeformed bands of odd nuclei in A=190 region in the quasiparticle picture

    Energy Technology Data Exchange (ETDEWEB)

    Terasaki, J.; Flocard, H. [Paris-11 Univ., 91 - Orsay (France). Inst. de Physique Nucleaire; Heenen, P.H. [Brussels Univ. (Belgium). Service de Physique Nucleare Therorique; Bonche, P. [CEA Centre d`Etudes de Saclay, 91 - Gif-sur-Yvette (France). Service de Physique Theorique

    1996-07-01

    Properties of the superdeformed (SD) bands of {sup 195}Pb and {sup 193}Hg have been studied by the cranked Hartree-Fock-Bogoliubov method. The calculations reproduce the flat behavior of the dynamical moment of inertia of two of the SD bands of {sup 195}Pb measured recently. Possible configuration assignments for the observed bands 3 and 4 of {sup 195}Pb are discussed. The two interacting SD bands of {sup 193}Hg have also been calculated. The analysis confirms the superiority of a density-dependent pairing force over a seniority pairing interaction. (author). 25 refs.

  14. Superdeformed bands of odd nuclei in A=190 region in the quasiparticle picture

    International Nuclear Information System (INIS)

    Properties of the superdeformed (SD) bands of 195Pb and 193Hg have been studied by the cranked Hartree-Fock-Bogoliubov method. The calculations reproduce the flat behavior of the dynamical moment of inertia of two of the SD bands of 195Pb measured recently. Possible configuration assignments for the observed bands 3 and 4 of 195Pb are discussed. The two interacting SD bands of 193Hg have also been calculated. The analysis confirms the superiority of a density-dependent pairing force over a seniority pairing interaction. (author)

  15. Isogeometric analysis of shear bands

    Science.gov (United States)

    Berger-Vergiat, Luc; McAuliffe, Colin; Waisman, Haim

    2014-08-01

    Numerical modeling of shear bands present several challenges, primarily due to strain softening, strong nonlinear multiphysics coupling, and steep solution gradients with fine solution features. In general it is not known a priori where a shear band will form or propagate, thus adaptive refinement is sometimes necessary to increase the resolution near the band. In this work we explore the use of isogeometric analysis for shear band problems by constructing and testing several combinations of NURBS elements for a mixed finite element shear band formulation. Owing to the higher order continuity of the NURBS basis, fine solution features such as shear bands can be resolved accurately and efficiently without adaptive refinement. The results are compared to a mixed element formulation with linear functions for displacement and temperature and Pian-Sumihara shape functions for stress. We find that an element based on high order NURBS functions for displacement, temperature and stress, combined with gauss point sampling of the plastic strain leads to attractive results in terms of rate of convergence, accuracy and cpu time. This element is implemented with a -bar strain projection method and is shown to be nearly locking free.

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

    International Nuclear Information System (INIS)

    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

  17. Formal Verification of Air Traffic Conflict Prevention Bands Algorithms

    Science.gov (United States)

    Narkawicz, Anthony J.; Munoz, Cesar A.; Dowek, Gilles

    2010-01-01

    In air traffic management, a pairwise conflict is a predicted loss of separation between two aircraft, referred to as the ownship and the intruder. A conflict prevention bands system computes ranges of maneuvers for the ownship that characterize regions in the airspace that are either conflict-free or 'don't go' zones that the ownship has to avoid. Conflict prevention bands are surprisingly difficult to define and analyze. Errors in the calculation of prevention bands may result in incorrect separation assurance information being displayed to pilots or air traffic controllers. This paper presents provably correct 3-dimensional prevention bands algorithms for ranges of track angle; ground speed, and vertical speed maneuvers. The algorithms have been mechanically verified in the Prototype Verification System (PVS). The verification presented in this paper extends in a non-trivial way that of previously published 2-dimensional algorithms.

  18. Multiple triaxial bands and abnormal signature inversion in 7433As

    International Nuclear Information System (INIS)

    Excited states of the oddodd nucleus 74As have been investigated via heavy ion fusion evaporation reaction 70Zn(7Li,3n)74As at beam energy of 30 MeV. The properties of the positive- and the negative- parity bands can be interpreted in terms of the Cranked NilssonStrutinsky (CNS) model calculations which show that the observed bands are built on the triaxial deformed shape. The inversion of the favored and unfavored signature branches observed in the positive-parity bands presents at high spins rather than normal signature inversion occurs at low spins. This phenomenon may be explained as the origin of unpaired band crossing in a highly rotating triaxial nucleus.

  19. Strain-driven band inversion and topological aspects in Antimonene

    Science.gov (United States)

    Zhao, Mingwen; Zhang, Xiaoming; Li, Linyang

    2015-11-01

    Searching for the two-dimensional (2D) topological insulators (TIs) with large bulk band gaps is the key to achieve room-temperature quantum spin Hall effect (QSHE). Using first-principles calculations, we demonstrated that the recently-proposed antimonene [Zhang et al., Angew. Chem. Int. Ed. 54, 31123115 (2015)] can be tuned to a 2D TI by reducing the buckling height of the lattice which can be realized under tensile strain. The strain-driven band inversion in the vicinity of the Fermi level is responsible for the quantum phase transition. The buckled configuration of antimonene enables it to endure large tensile strain up to 18% and the resulted bulk band gap can be as large as 270?meV. The tunable bulk band gap makes antimonene a promising candidate material for achieving quantum spin Hall effect (QSH) at high temperatures which meets the requirement of future electronic devices with low power consumption.

  20. Band structure in the doubly magic nucleus 56Ni

    International Nuclear Information System (INIS)

    Band structures near yrast lines of the Z=N doubly magic nucleus 56Ni are investigated with the configuration-dependent cranked Nilsson-Strutinsky approach. The observed deformed bands are confirmed as highly deformed and their properties are explained theoretically. The calculated transition quadrupole moments Qt, ?1.7 eb at low spin as well as the kinematic and dynamic moments of inertia J(1) and J(2) for configurations of interest are found to be generally in good agreement with the observed results. Two terminating states at 20+ and 29- for the two observed bands and other terminations in 56Ni are also predicted. It is found that the configuration-dependent cranked Nilsson-Strutinsky approach is better in the description of nuclear properties and band structures at high spin than other models. (author)

  1. Lasing at the band edges of plasmonic lattices

    CERN Document Server

    Schokker, A Hinke

    2014-01-01

    We report room temperature lasing in two-dimensional diffractive lattices of silver and gold plasmon particle arrays embedded in a dye-doped polymer that acts both as waveguide and gain medium. As compared to conventional dielectric distributed feedback lasers, a central question is how the underlying band structure from which lasing emerges is modified by both the much stronger scattering and the disadvantageous loss of metal. We use spectrally resolved back-focal plane imaging to measure the wavelength- and angle dependence of emission below and above threshold, thereby mapping the band structure. We find that for silver particles, the band structure is strongly modified compared to dielectric reference DFB lasers, since the strong scattering gives large stop gaps. In contrast, gold particles scatter weakly and absorb strongly, so that thresholds are higher, but the band structure is not strongly modified. The experimental findings are supported by finite element and fourier modal method calculations of the...

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

    Science.gov (United States)

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

    2014-04-01

    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.

  3. Effects of inclusion shapes on the band gaps in two-dimensional piezoelectric phononic crystals

    International Nuclear Information System (INIS)

    In this paper, the elastic wave propagation in piezoelectric phononic crystals with several inclusion shapes is investigated by taking the electromechanical coupling into account. The band structures for five different shapes of scatterers (regular triangle, square, hexagon, circle, and oval) with square lattice are calculated using the plane-wave expansion method. The effects of the inclusion shapes on the normalized band width are discussed. The largest complete band gap is obtained by selecting the scatterers with the same symmetry of lattice for the first band gap, but this rule is not valid for the second band gap

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

    Science.gov (United States)

    Yoshitake, Michiko; Song, Weijie; Libra, Ji?; Maek, Karel; utara, Frantiek; Matoln, Vladimr; 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.

  5. Description of Properties of Triaxial Superdeformed Bands in Odd-A Lu Isotopes

    International Nuclear Information System (INIS)

    Properties of the triaxial superdeformed (TSD) bands of odd-A Lu isotopes are investigated systematically within the supersymmetry scheme including many-body interactions and a perturbation possessing the SO(5) (or SU(5)) symmetry on the rotational symmetry. Quantitatively good results of the ?-ray energies, the dynamical moments of inertia and the spin of the TSD bands in odd-A Lu isotopes are obtained. The calculation shows that the competition between the pairing and anti-pairing effects exists in these TSD bands. Meanwhile, the SU(3) symmetry in TSD bands are broken more seriously than in superdeformed (SD) bands. (nuclear physics)

  6. Description of the triaxial strongly deformed bands in 160,161Tm and 163Tm

    International Nuclear Information System (INIS)

    Properties of the triaxial strongly deformed (TSD) bands of 160,161Tm and 163Tm are investigated systematically within the supersymmetry scheme including many-body interactions and a perturbation possessing SO(5) (or SU(5)) symmetry on the rotational symmetry. Quantitatively good results of the ?-ray energies, the dynamical moments of inertia and the spin of the TSD bands in 160,161Tm and 163Tm are obtained. The calculation shows that competition between the pairing and anti-pairing effects exist in these TSD bands. Meanwhile, the SU(3) symmetry in TSD bands is broken more seriously than that in superdeformed bands. (authors)

  7. Valence band excitations in $V_{2}O_{5}$

    CERN Document Server

    Atzkern, S; Knupfer, M; Golden, M S; Fink, J; Yaresko, A N; Antonov, V N; Klemm, M; Horn, S

    1999-01-01

    We present a joint theoretical and experimental investigation of the electronic and optical properties of vanadium pentoxide. Electron energy-loss spectroscopy in transmission was employed to measure the momentum-dependent loss function. This in turn was used to derive the optical conductivity, which is compared to the results of band structure calculations. A good qualitative and quantitative agreement between the theoretical and the experimental optical conductivity was observed. The experimentally observed anisotropy of the optical properties of V_2O_5 could be understood in the light of an analysis of the theoretical data involving the decomposition of the calculated optical conductivity into contributions from transitions into selected energy regions of the conduction band. In addition, based upon a tight binding fit to the band structure, values are given for the effective V3d_xy-O2p hopping terms and are compared to the corresponding values for alpha'-NaV_2O_5.

  8. Coupling effect of quantum wells on band structure

    Science.gov (United States)

    Jie, Chen; Weiyou, Zeng

    2015-10-01

    The coupling effects of quantum wells on band structure are numerically investigated by using the Matlab programming language. In a one dimensional finite quantum well with the potential barrier V0, the calculation is performed by increasing the number of inserted barriers with the same height Vb, and by, respectively, varying the thickness ratio of separated wells to inserted barriers and the height ratio of Vb to V0. Our calculations show that coupling is strongly influenced by the above parameters of the inserted barriers and wells. When these variables change, the width of the energy bands and gaps can be tuned. Our investigation shows that it is possible for quantum wells to achieve the desired width of the bands and gaps.

  9. Band Anticrossing in Dilute Germanium Carbides Using Hybrid Density Functionals

    Science.gov (United States)

    Stephenson, Chad A.; O'brien, William A.; Qi, Meng; Penninger, Michael; Schneider, William F.; Wistey, Mark A.

    2016-04-01

    Dilute germanium carbides (Ge1- x C x ) offer a direct bandgap for compact silicon photonics, but widely varying properties have been reported. This work reports improved band structure calculations for Ge1- x C x using ab initio simulations that employ the HSE06 exchange-correlation density functional. Contrary to Vegard's law, the conduction band minimum at Γ is consistently found to decrease with increasing C content, while L and X valleys change much more slowly. The calculated Ge bandgap is within 11% of experimental values. A decrease in energy at the Γ conduction band valley of (170 meV ± 50)/%C is predicted, leading to a direct bandgap for x > 0.008. These results indicate a promising material for Group IV lasers.

  10. Band loss by nestling mourning doves

    Science.gov (United States)

    Kaczynski, C.F.; Kiel, W.H.

    1963-01-01

    Nestling mourning doves (Zenaidura macroura) were banded and checked for band loss prior to fledging at Parchman, Mississippi, during the months of June-August, 1960. Three hundred seventy-seven nestlings 4-6 days of age were banded, 117 with size 3 bands, 120 with size 3A bands, and 140 with size 3A bands secured by Dalzoflex tape. Two hundred twenty nestlings 7-9 days of age were banded, 114 with size 3 bands and 106 with size 3A bands. In the 4- to 6-day age group, 66.3 percent of the size 3A bands were lost. This was a statistically significant departure from the 7.7 percent loss of size 3 bands. No taped bands were lost. However, predators ate 13.8 percent of the nestlings with taped bands and significantly fewer of the nestlings banded without tape. In the 4- to 6-day age group, percentages of nestlings known to be available for band recovery at 9 days or older were: size 3, 69.2 percent; size 3A with tape, 59.0 percent; size 3A, 25.8 percent. In the 7-to 9-day age group, there was a 3.3 percent loss of size 3A bands and no loss of size 3 bands. The minimum age at which nestlings were banded without subsequent loss of bands was 6 days for size 3 and 8 days for size 3A.

  11. Dosimetry of narrow band UVB treatments

    International Nuclear Information System (INIS)

    Full text: For many years psoriasis has been treated with broad band UVB lamps. These lamps have a bell shaped spectrum which peaks at 305 nm and extends from 280 nm to 350 nm. However research with monochromatic UV radiation has shown that wavelengths between 300 nm and 320 nm are the most efficacious for clearing psoriasis while wavelengths below 305 nm are most effective for producing the undesirable side effect of erythema (sunburn). In response to these findings Philips developed a narrow band UVB tube in which a large fraction of the output was confined to a narrow peak (bandwidth 2.5 nm) situated at 311 nm. Christchurch Hospital replaced broad band UVB with narrow band treatments in August 1995 and as this required UV exposures to be substantially increased new protocols had to be developed. Three aspects needed to be addressed. These were translating the dose from broad band to narrow band for current patients, determining the initial dose for new patients and developing a formula for increasing subsequent exposures to both types of patient. To translate doses the spectral irradiance (μW/cm2/nm) that would fall on the patient was measured in both the old broad band and the new narrow band treatment units and from this UV doses were calculated. All doses were expressed in mJ/cm2 of unweighted UV over the range 250 nm to 400 nm. The erythemal effectiveness of the two units were compared by using the CIE 1987 curve to express doses in terms of the equivalent exposure of monochromatic 297 nm radiation. It was found that an exposure of 3.96 mJ/cm2 from the broad band FS40 tubes and 12.79 mJ/cm2 from the narrow band TL/01 tubes were both equivalent to 1.00 mJ/cm2 of monochromatic 297 nm radiation so when transferring patients all broad band doses needed to be increased by a factor of 3.2. Before transferring any patients this factor was confirmed by conducting two minimal erythema dose (MED) tests on a normal subject, one in each unit. For new patients a narrow band treatment schedule has been developed which is based on the patient' s MED. Before commencing treatments the patient is given an MED test using untanned skin on the inner surface of the forearm. The initial dose is 70% of the MED and each subsequent exposure is increased by a constant increment, namely 21.4% of the initial dose. This progression continues until the dose reaches three times the MED at which time it is held constant. Treatments are given twice per week up to a maximum of 30 treatments or until the psoriasis clears. If mild erythema occurs the next treatment is held at the previous dose while for more severe erythema it is missed entirely. This schedule is similar to the one in use at The Royal Victoria Infirmary, Newcastle upon Tyne, but with two minor exceptions. In Newcastle the increments are larger (on average 45% of the initial dose) but they only occur once a week. The transfer from broad band to narrow band was accomplished successfully without any incidence of erythema. After four months experience the 31 patients who were currently following the MED based protocol were reviewed. The lowest MED measured was 500 mJ/cm2 while the highest (three in number) exceeded 1110 mJ/cm2. Eleven of the patients exhibited erythema at some point in their treatment but it was only necessary to reduce the dose increment in one case. Of the remaining 20 patients, 13 who showed poor clearing of their psoriasis were placed on a dose schedules in which the dose increments were increased by between 20 % to 33%. In view of the fact almost equal numbers of patients received too large or too small a dose the schedule can be considered to be a good compromise

  12. Study Of A Novel C-Band Circular Slot Antenna Having Frquency Band-Notched Function

    Directory of Open Access Journals (Sweden)

    S.Rajan

    2015-10-01

    Full Text Available The Circular slot antenna is designed for C-Band(4Ghz-8Ghz is suitable for mobile applications centre frequency at 5 GHz. It contains 12 semicircular iteration section, each section is 1mm wide produce fringing effect. The proposed antenna has a compact size, good radiation characteristics, wide band-width of 4.6 GHz to satisfy the requirement of the current wireless communication systems. Antenna parameters like return loss(S11, gain, VSWR and radiation pattern are calculated and simulated and compared. The design and simulation is done using HFSS v13 simulation tool and it is fabricated on a FR4 Epoxy and RT duroid 5880 dielectric substrate.

  13. Electronic structure calculations on nitride semiconductors and their alloys

    International Nuclear Information System (INIS)

    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)

  14. Analysis of bonding and d-electron count in the transition-metal carbides and transition-metal-silicide carbides with discrete linear M-C-M units (M = Cr, Fe, Re) by electronic structure calculations

    International Nuclear Information System (INIS)

    Electronic structures of the silicide carbides Tm2Fe2Si2C, Th2Re2Si2C, and ThFe2SiC and the carbide Ho2Cr2C3 were calculated, using the extended Hueckel tight binding method, to probe the d-electron counts of their transition metal atoms M (Cr, Fe, Re) the bonding of their linear M-C-M (M = Cr, Fe, Re) units. The nature of the short interlayer X hor-ellipsis X (X = C, Si) bonds in Tm2Fe2Si2C, Th2Re2Si2C, and Ho2Cr2C3 was also examined. The study shows that the M-C bonds of the M-C-M units exist as double bonds. There is significant bonding in the interlayer Si hor-ellipsis Si contacts of the silicide carbides R2M2Si2C (M = Fe, Re). The transition-metal atoms exist as d10 ions in Tm2Fe2Si2C and Th2Re2Si2C. The d-electron count is slightly lower than d10 in ThFe2SiC and close to d5 in Ho2Cr2C3

  15. Superdeformation in the quasicontinuum: Microscopic view of the excited superdeformed bands and the corresponding level densities

    International Nuclear Information System (INIS)

    Microscopic calculations of both the normal and the superdeformed rotational bands have been performed for a number of rare earth nuclei. The ''universal'' Woods-Saxon potential and the extended Strutinsky method have been used. Excited bands up to a prescribed energy limit E* (usually 2.5 to 3.5 MeV) have been calculated individually by minimizing the corresponding nuclear energies over the quadrupole and hexadecapole deformations. This turns out to be essential, when comparing with experimental results for the known discrete bands. An important influence of the superdeformed neutron (N=86) shell closure on the microscopically calculated rotational-level densities is illustrated and discussed

  16. Electronic band structure and optical properties of the cubic, Sc, Y and La hydride systems

    International Nuclear Information System (INIS)

    Electronic band structure calculations are used to interpret the optical spectra of the cubic Sc, Y and La hydride systems. Self-consistent band calculations of ScH2 and YH2 were carried out. The respective joint densities of states are computed and compared to the dielectric functions determined from the optical measurements. Additional calculations were performed in which the Fermi level or band gap energies are rigidly shifted by a small energy increment. These calculations are then used to simulate the derivative structure in thermomodulation spectra and relate the origin of experimental interband features to the calculated energy bands. While good systematic agreement is obtained for several spectral features, the origin of low-energy interband transitions in YH2 cannot be explained by these calculated bands. A lattice-size-dependent premature occupation of octahedral sites by hydrogen atoms in the fcc metal lattice is suggested to account for this discrepancy. Various non-self-consistent calculations are used to examine the effect of such a premature occupation. Measurements of the optical absorptivity of LaH/sub x/ with 1.6 2 lattice. These experimental results also suggest that, in contrast to recent calculations, LaH3 is a small-band-gap semiconductor

  17. New low-energy levels calculation for 155Eu

    Scientific Electronic Library Online (English)

    F. A., Genezini; C. B., Zamboni; J., Mesa; M. T. F. da, Cruz.

    2005-09-01

    Full Text Available We have revisited the low-energy calculation of odd Z 155Eu in the frame of a semi-microscopic formalism as a support for the interpretation of the experimental results for the multipole mixing ratios of some electromagnetic transitions. The deformation parameters were obtained through a macroscopic [...] -microscopic method, and the proton single particle levels, calculated with realistic Woods-Saxon potential were used as input in a quasi-particle calculation of the first few rotational band heads in the Lipkin-Nogami BCS aproximation. A better agreement is found between the experimental and calculated band heads if compared with previous evaluations and RIPL recommended values.

  18. Achieving omnidirectional photonic band gap in sputter deposited TiO2/SiO2 one dimensional photonic crystal

    Science.gov (United States)

    Jena, S.; Tokas, R. B.; Sarkar, P.; Haque, S. Maidul; Misal, J. S.; Rao, K. D.; Thakur, S.; Sahoo, N. K.

    2015-06-01

    The multilayer structure of TiO2/SiO2 (11 layers) as one dimensional photonic crystal (1D PC) has been designed and then fabricated by using asymmetric bipolar pulse DC magnetron sputtering technique for omnidirectional photonic band gap. The experimentally measured photonic band gap (PBG) in the visible region is well matched with the theoretically calculated band structure (ω vs. k) diagram. The experimentally measured omnidirectional reflection band of 44 nm over the incident angle range of 0°-70° is found almost matching within the theoretically calculated band.

  19. Achieving omnidirectional photonic band gap in sputter deposited TiO2/SiO2 one dimensional photonic crystal

    International Nuclear Information System (INIS)

    The multilayer structure of TiO2/SiO2 (11 layers) as one dimensional photonic crystal (1D PC) has been designed and then fabricated by using asymmetric bipolar pulse DC magnetron sputtering technique for omnidirectional photonic band gap. The experimentally measured photonic band gap (PBG) in the visible region is well matched with the theoretically calculated band structure (ω vs. k) diagram. The experimentally measured omnidirectional reflection band of 44 nm over the incident angle range of 0°-70° is found almost matching within the theoretically calculated band

  20. X-Band PLL Synthesizer

    OpenAIRE

    P. Kutin; Vagner, P.

    2006-01-01

    This paper deals with design and realization of a PLL synthesizer for the microwave X−band. The synthesizer is intended for use as a local oscillator in a K−band downconverter. The design goal was to achieve very low phase noise and spurious free signal with a sufficient power level. For that purpose a low phase noise MMIC VCO was used in phase locked loop. The PLL works at half the output frequency, therefore there is a frequency doubler at the output of the PLL. The output signal ...

  1. A reward band study of mallards to estimate band reporting rates

    Science.gov (United States)

    Henny, C.J.; Burnham, K.P.

    1976-01-01

    Reward bands ($10) were placed on 2,122 hatching-year mallards (Anas platyrhynchos), and an additional 11,490 received conventional bands (controls) to estimate band reporting rates. An analysis of band recoveries indicated that the reporting rate was dependent primarily upon three factors: (1) the distance banded birds were recovered from the banding site, (2) band collecting activities of conservation agencies (usually near banding sites), and ( 3) the intensity of banding effort in the region (frequency of banded birds in the population of the region). Reporting rates were uniformly depressed near the banding sites, but they showed an east-west cline at distances greater than 80 km from the banding sites. The reporting rate was highest in the west. Limited data on historical band reporting rates were compiled. Recommendations are given for adjusting band recoveries to account for the nonreporting of bands for 1957-73.

  2. Quasiparticle Band Gap Renormalization in Doped Two-Dimensional Materials

    Science.gov (United States)

    Liang, Yufeng; Yang, Li

    2015-03-01

    Recently, atomically thin two-dimensional (2D) materials have emerged as new prototypes for a variety of electronic and optoelectronic devices, for which charge carrier doping is an effective approach for modifying their intrinsic properties. In the process of producing monolayer metal dichalcogenides, doping can occur naturally and may lead to exotic many-body phenomena as evidenced in recent optical experiments. Despite the common occurrence of doping in 2D structures, little knowledge has been obtained for the evolution of the band gap with the carrier concentration, which is key to harnessing the electronic properties and understanding more complicated many-body effects. Here, we investigate how the band gap changes with doping density in various 2D structures. Based on the conventional GW method for semiconductors, we devised and implemented an efficient calculation scheme to capture the unique dielectric screening arising from intraband transitions in low-dimensional structures, specifically MoS2 and MoSe2. We reveal that an enhanced band gap renormalization of a few hundred meV can be achieved and the band gap evolution displays an unusual nonlinear behavior with doping density. Our calculated band gap is in excellent agreement with the recent ARPES experiments on MoSe2. This work is supported by NSF DMR-1207141 and was done at Washington University.

  3. First-principles study of Cu2ZnSnS4 and the related band offsets for photovoltaic applications.

    Science.gov (United States)

    Nagoya, A; Asahi, R; Kresse, G

    2011-10-12

    First-principles calculations of the band offsets between Cu(2)ZnSnS(4) (CZTS) and XS (X = Cd, Zn) are performed. While the interface dipole contribution for the band offsets is calculated using the Perdew-Burke-Ernzerhof functional, the Heyd-Scuseria-Ernzerhof hybrid functional is employed to introduce the quasiparticle corrections to the band offsets. The calculated conduction band offset between CZTS and CdS is 0.2 eV, validating CdS for the buffer layer of the CZTS solar cell. The small conduction band offset stems from the band gap narrowing of CdS under the interface strain caused by the lattice misfit with CZTS. A large valence band offset over 0.9 eV between CZTS and ZnS indicates that precipitated ZnS is regarded as an inactive insulator phase in CZTS absorbers. PMID:21931185

  4. First-principles study of Cu2ZnSnS4 and the related band offsets for photovoltaic applications

    International Nuclear Information System (INIS)

    First-principles calculations of the band offsets between Cu2ZnSnS4 (CZTS) and XS (X = Cd, Zn) are performed. While the interface dipole contribution for the band offsets is calculated using the Perdew-Burke-Ernzerhof functional, the Heyd-Scuseria-Ernzerhof hybrid functional is employed to introduce the quasiparticle corrections to the band offsets. The calculated conduction band offset between CZTS and CdS is 0.2 eV, validating CdS for the buffer layer of the CZTS solar cell. The small conduction band offset stems from the band gap narrowing of CdS under the interface strain caused by the lattice misfit with CZTS. A large valence band offset over 0.9 eV between CZTS and ZnS indicates that precipitated ZnS is regarded as an inactive insulator phase in CZTS absorbers.

  5. 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.

  6. Nonequilibrium Green's function formulation of intersubband absorption for nonparabolic single-band effective mass Hamiltonian

    Science.gov (United States)

    Kolek, Andrzej

    2015-05-01

    The formulas are derived that enable calculations of intersubband absorption coefficient within nonequilibrium Green's function method applied to a single-band effective-mass Hamiltonian with the energy dependent effective mass. The derivation provides also the formulas for the virtual valence band components of the two-band Green's functions which can be used for more exact estimation of the density of states and electrons and more reliable treatment of electronic transport in unipolar n-type heterostructure semiconductor devices.

  7. Band Gaps and Localization in Acoustic Propagation in Water with Air-cylinders

    OpenAIRE

    Ye, Zhen; Hoskinson, Emile

    2000-01-01

    Multiple scattering of waves leads to many peculiar phenomena such as complete band gaps in periodic structures and wave localization in disordered media. Within a band gap excitations are evanescent; when localized they remain confined in space until dissipated. Here we report acoustic band gap and localization in a 2D system of air-cylinders in water. Exact numerical calculations reveal the unexpected result that localization is relatively independent of the precise location or organization...

  8. 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.

  9. 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}.

  10. Cold versus hot shear banding in bulk metallic glass

    Science.gov (United States)

    Cheng, Y. Q.; Han, Z.; Li, Y.; Ma, E.

    2009-10-01

    We present an analysis of the shear-banding dynamics in a bulk metallic glass (BMG), including the temperature rise in the band, the sliding speed of the band, and the time elapsed as well as the step size of the shear offset growth in a stop-and-go cycle. This model analysis quantitatively demonstrates that the major shear band can remain cold and slide in a stick-slip manner. We predict that the shear step (distance covered by a stop-and-go cycle) scales with the sample size and machine stiffness. We also illustrate the conditions when such serrated shear is unsustainable and a hot shear band directly develops in a runaway instability (catastrophe). These findings provide physical insight into the shear-instability processes and offer useful information for improving the plasticity of BMGs. The calculation results are used to explain several intriguing recent experimental observations, including the stick slip of the dominant shear-band and the sample-size effects on the plastic-flow behavior of BMGs.

  11. Configuration-dependent bands in {sup 169}Re

    Energy Technology Data Exchange (ETDEWEB)

    Zhou, X.H.; Zhang, Y.H.; Zheng, Y.; Xu, Y.B. [Institute of Modern Physics, Chinese Academy of Sciences, 730000, Lanzhou (China); Oshima, M.; Toh, Y.; Koizumi, M.; Osa, A.; Hayakawa, T.; Hatsukawa, Y.; Shizuma, T. [Japan Atomic Energy Research Institute, 319-1195, Ibaraki, Tokai (Japan); Xu, F.R. [Department of Technical Physics and MOE Key Laboratory, Peking University, 100871, Beijing (China); Sugawara, M. [Chiba Institute of Technology, 275-0023, Chiba, Narashino (Japan)

    2004-01-01

    High-spin states in {sup 169}Re were studied and resulted in the identification of a strongly coupled band based on the 9/2{sup -}[514] Nilsson state and a decoupled band built on the h{sub 9/2} 1/2{sup -}[541] intruder proton orbit. The cranked-shell-model calculations present configuration-dependent deformations that can explain the different band crossing frequencies. The 9/2{sup -}[514] band in {sup 169}Re shows the largest signature splitting at low spin among the known odd-mass Re isotopes. After the alignment of a pair of i{sub 13/2} neutrons, the phase of the splitting is inverted with a significantly reduced amplitude. For the 9/2{sup -}[514] bands in light odd-A Re isotopes, the signature splitting of the Routhians and its relation with the signature dependence of M1 transition matrix elements are investigated in connection with the deviation of nuclear shape from axial symmetry, suggesting an appreciable negative {gamma} deformation for the very neutron-deficient odd-A Re isotopes. Additionally, a three-quasiparticle band was observed and assigned to be built likely on the {pi}9/2{sup -}[514] x AE configuration. (orig.)

  12. Comparing C- and L-band SAR images for sea ice motion estimation

    Science.gov (United States)

    Lehtiranta, J.; Siiri, S.; Karvonen, J.

    2015-02-01

    Pairs of consecutive C-band synthetic-aperture radar (SAR) images are routinely used for sea ice motion estimation. The L-band radar has a fundamentally different character, as its longer wavelength penetrates deeper into sea ice. L-band SAR provides information on the seasonal sea ice inner structure in addition to the surface roughness that dominates C-band images. This is especially useful in the Baltic Sea, which lacks multiyear ice and icebergs, known to be confusing targets for L-band sea ice classification. In this work, L-band SAR images are investigated for sea ice motion estimation using the well-established maximal cross-correlation (MCC) approach. This work provides the first comparison of L-band and C-band SAR images for the purpose of motion estimation. The cross-correlation calculations are hardware accelerated using new OpenCL-based source code, which is made available through the author's web site. It is found that L-band images are preferable for motion estimation over C-band images. It is also shown that motion estimation is possible between a C-band and an L-band image using the maximal cross-correlation technique.

  13. Hypersonic crystal band gaps in Ni/Cu superlattice nanowire arrays

    Science.gov (United States)

    Hu, Jia-Guang; Shen, Tie

    2016-03-01

    The hexagonal and tetragonal ordered arrays were prepared by Ni/Cu superlattice nanowires on the porous anodic alumina membrane template, and their phonon band structures were calculated by using the plane wave expansion method. Numerical results show that the hypersonic band gaps can be acquired by adjusting the structural parameters. Along the different wave-vector directions, the width and position of band gap would vary. If the nanowires'filling fraction is increased continuously, the width of the first band gap firstly increases and then decreases within a certain range. The height of superlattice nanowire elementary unit can only affect the width of band gap within a quite narrow range. When the height of elementary unit remains unchanged, the decrease of the Cu-component ratio can contribute to the formation of a wider band gap. Additionally, the wide band gap is more easily formed in tetragonal structure than in hexagonal structure.

  14. X-ray aided permeability computations inside compaction bands in sandstones

    Science.gov (United States)

    Andrade, J.; Lenoir, N.; Sun, W.; Rudnicki, J. W.

    2009-12-01

    This work presents preliminary data on permeability calculations using 3D X-ray tomography images taken inside and outside compaction bands. Aztec sandstone samples are taken from the Valley of Fire in Nevada and are scanned using the synchrotron APS facility at Argonne National Laboratory. The 3D microstructures inside and outside the compaction bands, formed in situ, are then used to perform lattice Boltzmann computations to estimate the components of permeability in different principal directions. We show that i) the permeability component in the direction perpendicular to the compaction band is reduced by orders of magnitude in the presence of a compaction band, ii) inside the compaction band, there is a strong anisotropy manifested by the permeability tensor, and iii) the Kozeny-Carman relation does a pretty good job at estimating the permeability outside of the compaction band, but fails to estimate the reduction in permeability in the presence of compaction bands.

  15. 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...

  16. 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

  17. 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."

  18. Resistive band for turbomachine blade

    Energy Technology Data Exchange (ETDEWEB)

    Roberts, Herbert Chidsey; Taxacher, Glenn Curtis

    2015-08-25

    A turbomachine system includes a rotor that defines a longitudinal axis of the turbomachine system. A first blade is coupled to the rotor, and the first blade has first and second laminated plies. A first band is coupled to the first blade and is configured to resist separation of the first and second laminated plies.

  19. Band structure and nuclear dynamics

    International Nuclear Information System (INIS)

    The relation between the Variable Moment of Inertia model and the Interacting Boson Model are discussed from a phenomenological viewpoint. New results on ground state mean-square radii in nuclei far from stability are reported, and a discussion of band structure extending to high angular momentum states and methods of extracting information on the underlying dynamics is given

  20. Metaphyseal bands in osteogenesis imperfecta

    OpenAIRE

    Suresh S.; Thomas John

    2010-01-01

    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."

  1. Search for band termination in 121Xe

    International Nuclear Information System (INIS)

    Complete text of publication follows. The high-spin states of 121Xe have been studied, using the 64Ni(64Ni,α3n) nuclear reaction, in order to identify terminating bands in this nucleus. The EUROBALL γ-ray spectrometer and its ancillary charged-particle detector, DIAMANT, were used to collect gamma-particle coincidence events (for experimental details see Ref. [1]). The data were sorted into γγ- and γγγ-coincidence matrices by requiring the detection of one α particle. The level scheme of 121Xe, as shown in Fig. 1, was constructed using the triple-coincidence relations and the energy and intensity balances of the γ-ray transitions. The level spins and parities were deduced from transition multipolarities derived from measured DCO-ratios and linear polarisations. Most of the excited states known from previous studies were confirmed and some of the previously known bands have been extended to higher spins. Configuration-dependent cranked Nilsson- Strutinsky-type calculations were performed to help the interpretation of high-spin states observed in 121Xe and the identification of terminating states. This work is in progress

  2. Elucidating the Band Gap of Niobium Dioxide

    Science.gov (United States)

    O'Hara, Andrew; Vigil-Fowler, Derek; Louie, Steven G.; Demkov, Alexander A.

    2015-03-01

    Like VO2, niobium dioxide (NbO2) belongs to the family of transition metal oxides with a temperature-driven metal-to-insulator transition. However, NbO2 has received considerably less attention, and several open questions about the material remain. One such question, of both practical and fundamental importance, is the nature and size of the band gap in the low-temperature, distorted rutile phase with a range reported for the gap of 0.5 eV to 1.2 eV. In this work, we investigate the low-temperature phase, utilizing several methodologies - density functional theory within the standard local density approximation (LDA), LDA +U, hybrid functional, and the GW approximation, to better understand the physics of the band gap in NbO2. Comparisons of the calculations are made to recent experimental work on NbO2 utilizing photoemission spectroscopy and ellipsometry. This work is supported by DOE under the SciDAC program, the NSF, and SRC.

  3. Transition quadrupole moments in superdeformed bands

    International Nuclear Information System (INIS)

    We propose a method to select core and cluster in a binary component description of atomic nuclei. The choice is based on the mismatch between measured binding energies and the underlying trend supplied by the liquid drop model. A key point is that the charge to mass ratios of parent, core, and cluster should be as nearly equal as possible. This approach reinforces our earlier conclusions concerning the occurrence of exotic clustering in actinide nuclei and also reveals a competing binary mode in these nuclei in which the cluster charge and mass are substantially larger than those corresponding to an exotic decomposition. In fact, this additional mode corresponds to superdeformation, and we predict that it should be widespread across the Periodic Table. In binary models, the transition quadrupole moments Qt of superdeformed (SD) bands depend strongly on the charge and mass splits, but are rather insensitive to other details. Indeed, given the cluster charge 2>, Qt can be determined algebraically. We compare calculations of transition quadrupole moments with the measured values for the 41 SD bands in 21 even-even nuclei for which experimental data are available. The mass range is from A ∼ 60 to A ∼ 240 and the values of Qt vary from ∼ 3 to ∼ 30 e b. A good level of agreement is obtained

  4. Resonance Raman study of the A-band short-time photodissociation dynamics of axial and equatorial conformers of iodocyclopentane

    OpenAIRE

    X. Zheng; Lee, CW; Phillips, DL

    1999-01-01

    We have obtained resonance Raman spectra of iodocyclopentane in cyclohexane solution at three excitation wavelengths resonant with the A-band absorption. The A-band resonance Raman spectral bands can be assigned to fundamentals, overtones, and combination bands of seven axial conformer and eight equatorial conformer Franck-Condon active modes. The resonance Raman and absorption cross sections were simultaneously simulated using wave packet calculations and a simple model. The best fit paramet...

  5. Acoustic band pinning in the phononic crystal plates of anti-symmetric structure

    International Nuclear Information System (INIS)

    Acoustic bands are studied numerically for a Lamb wave propagating in an anti-symmetric structure of a one-dimensional periodic plate by using the method of supercell plane-wave expansion. The results show that all the bands are pinned in pairs at the Brillouin zone boundary as long as the anti-symmetry remains and acoustic band gaps (ABGs) only appear between certain bands. In order to reveal the relationship between the band pinning and the anti-symmetry, the method of eigenmode analysis is introduced to calculate the displacement fields of different plate structures. Further, the method of harmony response analysis is employed to calculate the reference spectra to verify the accuracy of numerical calculations of acoustic band map, and both the locations and widths of ABGs in the acoustic band map are in good agreement with those of the reference spectra. The investigations show that the pinning effect is very sensitive to the anti-symmetry of periodic plates, and by introducing different types of breakages, more ABGs or narrow pass bands will appear, which is meaningful in band gap engineering. (condensed matter: structural, mechanical, and thermal properties)

  6. The nature of the electronic band gap in lanthanide oxides

    OpenAIRE

    Gillen, R.; Clark, S.J.; Robertson, J

    2012-01-01

    Accurate electronic structures of the technologically important lanthanide/rare-earth sesquioxides (Ln2O3, with Ln=La,⋯,Lu) and CeO2 have been calculated using hybrid density functionals HSE03, HSE06, and screened exchange (sX-LDA). We find that these density functional methods describe the strongly correlated Ln f electrons as well as the recent G0W0@LDA+U results, generally yielding the correct band gaps and trends across the Ln period. For HSE, the band gap between O 2p states and lanthani...

  7. Correlation Effects in Auger CVV Spectra from Partially Filled Bands

    Science.gov (United States)

    Cini, Michele

    1992-01-01

    Auger Line Shape Analysis from solids with open bands has been made considerable progress in recent years. Calculations on Graphite and Pd were encouraging, and new developements in the formalism look promising. However, it must be recognized that the current theory remains much more phenomenological and less predictive and reliable than it is for closed bands. In some sense, the comparison with experiments is more succcesful than our real understanding deserves. This is hardly surprising, in view of the much more fundamental character of the problems involved. An attempt will be made to assess the present state of the theory and foreshadow the directions of future research.

  8. Multiple chiral doublet bands of identical configuration in 103Rh

    CERN Document Server

    Kuti, I; Timar, J; Sohler, D; Zhang, S Q; Zhang, Z H; Zhao, P W; Meng, J; Starosta, K; Koike, T; Paul, E S; Fossan, D B; Vaman, C

    2014-01-01

    Three sets of chiral doublet band structures have been identified in the 103Rh nucleus. The properties of the observed chiral doublet bands are in good agreement with theoretical results obtained using constrained covariant density functional theory and particle rotor model calculations. Two of them belong to an identical configuration, and provide the first experimental evidence for a novel type of multiple chiral doublets, where an "excited" chiral doublet of a configuration is seen together with the "yrast" one. This observation shows that the chiral geometry in nuclei can be robust against the increase of the intrinsic excitation energy.

  9. Distillation Calculations with a Programmable Calculator.

    Science.gov (United States)

    Walker, Charles A.; Halpern, Bret L.

    1983-01-01

    Describes a three-step approach for teaching multicomponent distillation to undergraduates, emphasizing patterns of distribution as an aid to understanding the separation processes. Indicates that the second step can be carried out by programmable calculators. (A more complete set of programs for additional calculations is available from the…

  10. Yield strain in shear banding amorphous solids

    Science.gov (United States)

    Dasgupta, Ratul; Hentschel, H. George E.; Procaccia, Itamar

    2013-02-01

    In recent research it was found that the fundamental shear-localizing instability of amorphous solids under external strain, which eventually results in a shear band and failure, consists of a highly correlated array of Eshelby quadrupoles all having the same orientation and some density ρ. In this paper we calculate analytically the energy E(ρ,γ) associated with such highly correlated structures as a function of the density ρ and the external strain γ. We show that for strains smaller than a characteristic strain γY the total strain energy initially increases as the quadrupole density increases, but that for strains larger than γY the energy monotonically decreases with quadrupole density. We identify γY as the yield strain. Its value, derived from values of the qudrupole strength based on the atomistic model, agrees with that from the computed stress-strain curves and broadly with experimental results.

  11. Band structure engineering of topological insulator heterojunctions

    Science.gov (United States)

    Jin, Kyung-Hwan; Yeom, Han Woong; Jhi, Seung-Hoon

    2016-02-01

    We investigate the topological surface states in heterostructures formed from a three-dimensional topological insulator (TI) and a two-dimensional insulating thin film, using first-principles calculations and the tight-binding method. Utilizing a single Bi or Sb bilayer on top of the topological insulators B i2S e3 , B i2T e3 , B i2T e2Se , and S b2T e3 , we find that the surface states evolve in very peculiar but predictable ways. We show that strong hybridization between the bilayer and TI substrates causes the topological surface states to migrate to the top bilayer. It is found that the difference in the work function of constituent layers, which determines the band alignment and the strength of hybridization, governs the character of newly emerged Dirac states.

  12. Electronic band gaps of diamond nanowires

    Science.gov (United States)

    Barnard, A. S.; Russo, S. P.; Snook, I. K.

    2003-12-01

    Recent advances in the fabrication and characterization of semiconductor and metallic nanowires are proving very successful in meeting the high expectations of nanotechnologists. Although diamond has been found to possess remarkable electronic and chemical properties, development of diamond nanowires has been slow. Successes in this are expected to increase, making a description of the electronic properties of diamond nanowires of significant importance. In an attempt to predict the electronic properties of diamond nanowires, we have used ab initio techniques to calculate the electronic density of states of stable diamond nanowires, with cubic and dodecahedral surface facets. Our results indicate that the energy band gap of diamond nanowires is significantly reduced, due to the contributions from occupied and unoccupied surface states. This reduction is shown to be dependent on the nanowire diameter, surface morphology, and surface hydrogenation.

  13. 47 CFR 90.531 - Band plan.

    Science.gov (United States)

    2010-10-01

    ... 47 Telecommunication 5 2010-10-01 2010-10-01 false Band plan. 90.531 Section 90.531 Telecommunication FEDERAL COMMUNICATIONS COMMISSION (CONTINUED) SAFETY AND SPECIAL RADIO SERVICES PRIVATE LAND...-805 MHz Bands § 90.531 Band plan. This section sets forth the band plan for the 763-775 MHz and...

  14. Theoretical study of relative width of photonic band gap for the 3-D dielectric structure

    Indian Academy of Sciences (India)

    G K Johri; Akhilesh Tiwari; Saumya Saxena; Rajesh Sharma; Kuldeep Srivastava; Manoj Johri

    2002-03-01

    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 crystals and occurrence of the photonic band gap.

  15. BAND-TAIL SHOCKLEY-READ-HALL RECOMBINATION IN HEAVILY DOPED SILICON

    OpenAIRE

    Ghannam, M.; Mertens, R; Jain, S.(State University of New York at Buffalo, Buffalo, USA); Nijs, J.; Van Overstraeten, R.

    1988-01-01

    Shockley-Read-Hall recombination center density due to the localized states in the minority carrier band tail has been calculated. It is shown that in heavily doped silicon, the effect of these band tail states is comparable to or more important than that due to deep states and modifies the lifetime of minority carriers significantly.

  16. Electronic Band Structure and Magnetism of Cu2Sb-TYPE Transition-Metal Compounds

    Science.gov (United States)

    Shirai, Masafumi; Motizuki, Kazuko

    1993-03-01

    The following sections are included: * Introduction * Procedure of Band Calculation * Non-magnetic Band * Ferrimagnetic Mn2Sb * Ferromagnetic MnAlGe and MnGaGe * Antiferromagnetic Cr2As, Mn2As, Fe2As * Comparison with Photoemission and Inverse Photoemission Spectra * Acknowledgments * References

  17. Study of low-lying band structure of transitional nuclei using Particle-rotor model - 109Sb

    International Nuclear Information System (INIS)

    Calculation of the low-lying band structure of 109Sb using PRM show that there is an onset of collectivity in comparison to the primarily spherical Sn nuclei. The band structure under investigation are based on pure configuration with no admixture. The calculation was pursued with complete attenuation of Coriolis interaction. The nuclei is observed to behave like a soft rotor

  18. Tunneling conductance spectra of a metal/ferromagnet junction within a two-band model

    International Nuclear Information System (INIS)

    We present a theory based on a scattering matrix approach to explain the tunneling spectroscopy of a metal/ferromagnet junction. The isotropic one-band free electron model was used to describe the energy dispersion relation of the electrons in a metal layer, while two-band approximation was used to examine the electronic dispersion relation within the ferromagnetic material. s-band and d-band coupling were considered using the two-band approximation. In this work, interfacial spin-flip scattering was neglected. The energy dispersion and tunneling conductance spectra were calculated to study the effect of the coupling strength between the two bands. With no coupling, the energy band will have the crossing point between the bands. In contrast, a gap is opened up at the crossing points. It was found that the size of the gap depends on the coupling strength. Some kinks occurred in the energy band corresponding to the crossing points. The rich features of conductance spectra occurring in the metallic regime have the effects more significant than those occurring in the tunneling regime. In both regimes the conductance spectrum becomes largest if the effective mass of free electrons in the majority of the bands in the ferromagnetic material is approximately in the same order as that of the free electrons in metals. - Highlights: ► Tunneling conductance spectra of two-band ferromagnet/superconductor are calculated. ► s-band and d-band of ferromagnet are mixed. ► The conductance spectra consist of several kinks, depending on the coupling strength. ► Two-band ferromagnet model is very essential.

  19. Photonic band gaps of a two-dimensional square lattice composed by superconducting hollow rods

    International Nuclear Information System (INIS)

    Highlights: • The photonic band structures for hollow superconducting cylinders were calculated. • New photonic band gaps were finded in comparison with solid superconducting rods. • The quantity of photonic band gaps can be modulated by means of the width of shell. • The photonic band gaps can be shifted by means of the system temperature. • The ratio gap–midgap show the behavior of band gaps with the increasing of the inner radius. - Abstract: In this paper by means of the plane wave expansion method, we have calculated the photonic band structure of 2D photonic crystals consisting of high temperature superconducting hollow cylinders arranged in a square lattice. Band structures were obtained at low frequencies and assuming TM polarization of the incident wave, for different inner radii of the cylinders and for two different temperatures (5 K and 15 K), showing the tunability of photonic band gaps with respect to these parameters. Interesting features, such as the decreasing of cutoff frequency and separation of photonic modes were observed by increasing both the temperature and inner radius. Permittivity contrast and the difference between the inner and outer radius lead to the appearance of new band gaps when compared with the case of solid cylinders. These band gaps can be modulated by the width of the shell and temperature, which may be used for the development of novel optical devices

  20. Photonic band gaps of a two-dimensional square lattice composed by superconducting hollow rods

    Energy Technology Data Exchange (ETDEWEB)

    Diaz-Valencia, B.F., E-mail: brayanfdv@gmail.com; Calero, J.M.

    2014-10-15

    Highlights: The photonic band structures for hollow superconducting cylinders were calculated. New photonic band gaps were finded in comparison with solid superconducting rods. The quantity of photonic band gaps can be modulated by means of the width of shell. The photonic band gaps can be shifted by means of the system temperature. The ratio gapmidgap show the behavior of band gaps with the increasing of the inner radius. - Abstract: In this paper by means of the plane wave expansion method, we have calculated the photonic band structure of 2D photonic crystals consisting of high temperature superconducting hollow cylinders arranged in a square lattice. Band structures were obtained at low frequencies and assuming TM polarization of the incident wave, for different inner radii of the cylinders and for two different temperatures (5 K and 15 K), showing the tunability of photonic band gaps with respect to these parameters. Interesting features, such as the decreasing of cutoff frequency and separation of photonic modes were observed by increasing both the temperature and inner radius. Permittivity contrast and the difference between the inner and outer radius lead to the appearance of new band gaps when compared with the case of solid cylinders. These band gaps can be modulated by the width of the shell and temperature, which may be used for the development of novel optical devices.

  1. 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.

  2. Electronic band structures of binary skutterudites

    International Nuclear Information System (INIS)

    The electronic properties of complex binary skutterudites, MX3 (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

  3. Thermal emissivity for finite three-dimensional photonic band gap crystals

    OpenAIRE

    Stimpson, Andrew J.; Dowling, Jonathan P.

    2002-01-01

    We discuss the results of computer model for the thermal emissivity of a three-dimensional photonic band gap (PBG) crystal, specifically an inverted opal structure. The thermal emittance for a range of frequencies and angles is calculated.

  4. Yrast bands in 117I and 116-118Xe: Anomalous quasiparticle alignment frequencies and band termination

    International Nuclear Information System (INIS)

    The yrast bands of neutron-deficient 117I and 116Xe have been extended to I?34?, and 117,118Xe to I?46?, using highfold ?-ray coincidence data collected with the Eurogam II spectrometer. Systematic quasiparticle alignment frequencies are discussed and compared to theoretical cranked Woods-Saxon calculations. The first pair alignment is attributed to h11/2 protons despite theoretical expectations for h11/2 neutron alignment; the neutron alignment appears significantly delayed. At higher spins, the 117I and 117Xe isobars exhibit contrasting forms of band termination

  5. Band structure and energy levels in GaInAs/AlInAs MQW system

    International Nuclear Information System (INIS)

    Band structure calculations for electron, heavy-hole and light-hole in the GaInAs/AlInAs MQW and SL system has been carried out using modified envelope function approximation model. Discrete levels (i.e. bound states) within the wells and discrete transmission resonances (i.e. virtual states) have been observed in each case. Calculated sub-band transition energies have been found to be in very good agreement with experimental measurements

  6. Density functionals from many-body perturbation theory: The band gap for semiconductors and insulators

    OpenAIRE

    Grüning, Myrta; Marini, Andrea; Rubio Secades, Ángel

    2006-01-01

    Theoretically the Kohn-Sham band gap differs from the exact quasiparticle energy gap by the derivative discontinuity of the exchange-correlation functional. In practice for semiconductors and insulators the band gap calculated within any local or semilocal density approximations underestimates severely the experimental energy gap. On the other hand, calculations with an >exact> exchange potential derived from many-body perturbation theory via the optimized effective potential suggest that imp...

  7. Microscopic insight in the study of yrast bands in selenium isotopes

    Indian Academy of Sciences (India)

    Parvaiz Ahmad Dar; Sonia Verma; Rani Devi; S K Khosa

    2008-05-01

    The yrast bands of even-even selenium isotopes with = 68-78 are studied in the framework of projected shell model, by employing quadrupole plus monopole and quadrupole pairing force in the Hamiltonian. The oblate and prolate structures of the bands have been investigated. The yrast energies, backbending plots and reduced 2 transition probabilities and -factors are calculated and compared with the experimental data. The calculated results are in reasonably good agreement with the experiments.

  8. Microscopic study of superdeformed rotational bands in {sup 151} Tb

    Energy Technology Data Exchange (ETDEWEB)

    El Aouad, N.; Dudek, J.; Li, X.; Luo, W.D.; Molique, H.; Bouguettoucha, A.; Byrski, TH.; Beck, F.; Finck, C.; Kharraja, B. [Strasbourg-1 Univ., 67 (France). Centre de Recherches Nucleaires; Dobaczewski, J. [Warsaw Univ. (Poland); Kharraja, B. [Notre Dame Univ., IN (United States). Dept. of Physics

    1996-12-31

    Structure of eight superdeformed bands in the nucleus {sup 151}Tb is analyzed using the results of the Hartree-Fock and Woods-Saxon cranking approaches. It is demonstrated that far going similarities between the two approaches exit and predictions related to the structure of rotational bands calculated within the two models are nearly parallel. An interpretation scenario for the structure of the superdeformed bands is presented and predictions related to the exit spins are made. Small but systematic discrepancies between experiment and theory, analyzed in terms of the dynamical moments, J{sup (2)}, are shown to exist. The pairing correlations taken into account by using the particle-number-projection technique are shown to increase the disagreement. Sources of these systematic discrepancies are discussed - they are most likely related to the yet not optimal parametrization of the nuclear interactions used. (authors). 60 refs.

  9. Photo field emission spectroscopy of the tantalum band structure

    International Nuclear Information System (INIS)

    Photo field emission (PFE) currents of clean and barium covered tantalum tips have been measured with single lines of the mercury arc spectrum and phase-sensitive detection. Field strength and work function were determined from Fowler-Nordheim plots of the FE currents. Shoulders in the PFE current-voltage characteristics could be correlated to transitions in the band structure of tantalum according to a recently proposed two-step PFE model. A comparison with the relativistic calculations of Mattheiss and the nonrelativistic bands of Petroff and Viswanathan shows that Mattheiss' bands are more appropriate. Beside direct transitions several nondirect transitions from the different features composing the upper two density of states maxima below the Fermi edge of tantalum have been found. (Auth.)

  10. 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.

  11. Neutron i13/2 intruder band in 139Sm

    International Nuclear Information System (INIS)

    The high-spin structure of 139Sm has been investigated with the 110Pd(34S,5n) reaction at a beam energy of 159 MeV at the Stony Brook Tandem/Superconducting LINAC facility. The TESSA3 spectrometer array was used to collect γ-γ coincidence data from which an extended decoupled band structure has been found. It is proposed that this band is based on the i13/2 (Ω=1/2) neutron intruder orbital. The decay pattern, enhanced dynamic moments of inertia, and aligned spins are consistent with the νi13/2 bands in neighboring odd-neutron nuclides. Total Routhian surface and cranked shell model calculations reproduce qualitative features of these nuclides, further supporting the proposed interpretation

  12. Collective band properties in actinide nuclei well deformed

    International Nuclear Information System (INIS)

    In actinides, proton i13/2 orbitals and neutron j15/2 orbitals are both near Fermi surface. At a great rotation speed, driving and Coriolis forces change the surface forces, in particular, they lower pairing forces inside the nucleus. The use of Coulomb excitation with the help of heavy and very heavy projectiles such as 32S, 84Kr, 142Nd, 208Pb at 232Th together with the most recent techniques of spectroscopy allowed to populate yrast bands of 230Th, 232Th, 235U and 237Np nuclei up to high spin states and together the even-even nuclei states in different collective bands. Experimental results have been analyzed in the frame of the different current models. The low spin states of rotational bands have been reproduced in a previous calculation using the nucleon-nucleon effective interaction of Skyrme III

  13. 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.

  14. Continuously Controlled Optical Band Gap in Oxide Semiconductor Thin Films.

    Science.gov (United States)

    Herklotz, Andreas; Rus, Stefania Florina; Ward, Thomas Zac

    2016-03-01

    The optical band gap of the prototypical semiconducting oxide SnO2 is shown to be continuously controlled through single axis lattice expansion of nanometric films induced by low-energy helium implantation. While traditional epitaxy-induced strain results in Poisson driven multidirectional lattice changes shown to only allow discrete increases in bandgap, we find that a downward shift in the band gap can be linearly dictated as a function of out-of-plane lattice expansion. Our experimental observations closely match density functional theory that demonstrates that uniaxial strain provides a fundamentally different effect on the band structure than traditional epitaxy-induced multiaxes strain effects. Charge density calculations further support these findings and provide evidence that uniaxial strain can be used to drive orbital hybridization inaccessible with traditional strain engineering techniques. PMID:26836282

  15. Microscopic study of superdeformed rotational bands in 151 Tb

    International Nuclear Information System (INIS)

    Structure of eight superdeformed bands in the nucleus 151Tb is analyzed using the results of the Hartree-Fock and Woods-Saxon cranking approaches. It is demonstrated that far going similarities between the two approaches exit and predictions related to the structure of rotational bands calculated within the two models are nearly parallel. An interpretation scenario for the structure of the superdeformed bands is presented and predictions related to the exit spins are made. Small but systematic discrepancies between experiment and theory, analyzed in terms of the dynamical moments, J(2), are shown to exist. The pairing correlations taken into account by using the particle-number-projection technique are shown to increase the disagreement. Sources of these systematic discrepancies are discussed - they are most likely related to the yet not optimal parametrization of the nuclear interactions used. (authors)

  16. Analysis of high-temperature thermoelectric properties of p-type CoSb3 within a two-valence-band and two-conduction-band model

    Science.gov (United States)

    Kajikawa, Y.

    2014-05-01

    Experimental data on the thermoelectric properties of p-type CoSb3 reported by Caillat et al. [J. Appl. Phys. 80, 4442 (1996)] have been analyzed, assuming not only a pair of the first valence (v1) and the first conduction (c1) bands but also the second valence (v2) and the second conduction (c2) bands. By taking into account the excitation of carriers into the v2 and the c2 bands, the behavior of the Hall coefficient as well as that of the Seebeck coefficient at high temperatures is well explained. By taking into account the nonparabolicity of the v1 band, the temperature dependence of mobility is well explained with assuming scattering due to acoustic phonons, nonpolar and polar optical phonons, and ionized impurities. Furthermore, various material parameters of CoSb3, such as the band-gap energy, effective masses, and deformation potentials, have been deduced from fitting the calculation to the experimental data on the temperature dependences of the Hall coefficient, the mobility, and the Seebeck coefficient. Among them, the band-gap energy and the effective mass of the v1 band have been corrected from the original values estimated by Caillat et al. In addition, it is shown that the experimental data on the hole-concentration dependences of both the room-temperature Seebeck coefficient and the cyclotron mass are well reproduced by the theoretical calculation using the deduced values for the nonparabolic v1 band.

  17. Superdeformed nuclei and identical bands

    International Nuclear Information System (INIS)

    We present a fully self-consistent description of rotating superdeformed nuclei using the framework of relativistic mean field theory in the rotating frame. Using a parameter set, which includes non-linear self-coupling between the σ-mesons, and which has been adjusted in the literature to experimental data of nuclear matter and a few finite spherical nuclei, we investigate superdeformed bands in the Dy region. We find excellent agreement with the observed quadrupole moments as well as the dynamical moments of inertia τ(2) in these bands. In particular we are able to reproduce the moments of inertia of identical bands in even-even and odd-even nuclei in this region without any further parameters up to an accuracy of ±2 keV in the transitional γ-energies. Three facts, taken into account in a fully self-consistent way, lead to an astonishing cancellation; small spin alignment, polarization induced by the extra particle or hole, and time-reversal breaking parts of the mean field, induced by the spatial components of the vector fields. (author). 16 refs., 7 figs., 1 tab

  18. Grain size dependent optical band gap of CdI2 films

    Indian Academy of Sciences (India)

    Pankaj Tyagi; A G Vedeshwar

    2001-06-01

    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 data near band edge can be fitted to an indirect band gap of 3 eV. The dependence of band gap on film thickness (> 200 nm) can be explained qualitatively in terms of decreasing grain boundary barrier height with grain size.

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

    International Nuclear Information System (INIS)

    The lowest six rotational bands have been studied in the particle-rotor model with the particle-hole configuration πh11/21 x 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 deg. could be interpreted as chiral doublet bands.

  20. Revisiting the Valence and Conduction Band Size Dependence of PbS Quantum Dot Thin Films.

    Science.gov (United States)

    Miller, Elisa M; Kroupa, Daniel M; Zhang, Jianbing; Schulz, Philip; Marshall, Ashley R; Kahn, Antoine; Lany, Stephan; Luther, Joseph M; Beard, Matthew C; Perkins, Craig L; van de Lagemaat, Jao

    2016-03-22

    We use a high signal-to-noise X-ray photoelectron spectrum of bulk PbS, GW calculations, and a model assuming parabolic bands to unravel the various X-ray and ultraviolet photoelectron spectral features of bulk PbS as well as determine how to best analyze the valence band region of PbS quantum dot (QD) films. X-ray and ultraviolet photoelectron spectroscopy (XPS and UPS) are commonly used to probe the difference between the Fermi level and valence band maximum (VBM) for crystalline and thin-film semiconductors. However, we find that when the standard XPS/UPS analysis is used for PbS, the results are often unrealistic due to the low density of states at the VBM. Instead, a parabolic band model is used to determine the VBM for the PbS QD films, which is based on the bulk PbS experimental spectrum and bulk GW calculations. Our analysis highlights the breakdown of the Brillioun zone representation of the band diagram for large band gap, highly quantum confined PbS QDs. We have also determined that in 1,2-ethanedithiol-treated PbS QD films the Fermi level position is dependent on the QD size; specifically, the smallest band gap QD films have the Fermi level near the conduction band minimum and the Fermi level moves away from the conduction band for larger band gap PbS QD films. This change in the Fermi level within the QD band gap could be due to changes in the Pb:S ratio. In addition, we use inverse photoelectron spectroscopy to measure the conduction band region, which has similar challenges in the analysis of PbS QD films due to a low density of states near the conduction band minimum. PMID:26895310

  1. Revisiting the Valence and Conduction Band Size Dependence of PbS Quantum Dot Thin Films

    Energy Technology Data Exchange (ETDEWEB)

    Miller, Elisa M.; Kroupa, Daniel M.; Zhang, Jianbing; Schulz, Philip; Marshall, Ashley R.; Kahn, Antoine; Lany, Stephan; Luther, Joseph M.; Beard, Matthew C.; Perkins, Craig L.; van de Lagemaat, Jao

    2016-03-22

    We use a high signal-to-noise X-ray photoelectron spectrum of bulk PbS, GW calculations, and a model assuming parabolic bands to unravel the various X-ray and ultraviolet photoelectron spectral features of bulk PbS as well as determine how to best analyze the valence band region of PbS quantum dot (QD) films. X-ray and ultraviolet photoelectron spectroscopy (XPS and UPS) are commonly used to probe the difference between the Fermi level and valence band maximum (VBM) for crystalline and thin-film semiconductors. However, we find that when the standard XPS/UPS analysis is used for PbS, the results are often unrealistic due to the low density of states at the VBM. Instead, a parabolic band model is used to determine the VBM for the PbS QD films, which is based on the bulk PbS experimental spectrum and bulk GW calculations. Our analysis highlights the breakdown of the Brillioun zone representation of the band diagram for large band gap, highly quantum confined PbS QDs. We have also determined that in 1,2-ethanedithiol-treated PbS QD films the Fermi level position is dependent on the QD size; specifically, the smallest band gap QD films have the Fermi level near the conduction band minimum and the Fermi level moves away from the conduction band for larger band gap PbS QD films. This change in the Fermi level within the QD band gap could be due to changes in the Pb:S ratio. In addition, we use inverse photoelectron spectroscopy to measure the conduction band region, which has similar challenges in the analysis of PbS QD films due to a low density of states near the conduction band minimum.

  2. A phase diagram for band inversion of topological materials as a function of interactions between two involved bands

    Science.gov (United States)

    Yu, Jie-Xiang; Che, J. G.

    2016-01-01

    Basing on first-principles calculations, we predicate that Bi on a graphene derivative, g-C14N3, which involves a 3 × 3 unit cell of graphene with four C atoms substituted by three N atoms, is a topological insulator with a gap of 50 meV. With the help of maximally localized Wannier functions, we find that its band inversion gap can be determined by examining a pair of interaction parameters between the two involved bands. Accordingly, a phase diagram for band inversion of topological materials as a function of the interactions is obtained. The conclusion also holds for Sb, Ir and Rh on g-C14N3. These materials are topological nontrivial either insulator or semimetal, indicating that g-C14N3 is a good platform for conceiving topological materials.

  3. Macroscopic optical response and photonic bands

    International Nuclear Information System (INIS)

    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)

  4. Unexpected red shift of C-H vibrational band of Methyl benzoate

    CERN Document Server

    Maiti, Kiran Sankar; Scheurer, Christoph

    2016-01-01

    The C-H vibrational bands become more and more important in the structural determination of biological molecules with the development of CARS microscopy and 2DIR spectroscopy. Due to the congested pattern, near degeneracy, and strong anharmonicity of the C-H stretch vibrations, assignment of the C-H vibrational bands are often misleading. Anharmonic vibrational spectra calculation with multidimensional potential energy surface interprets the C-H vibrational spectra more accurately. In this article we have presented the importance of multidimensional potential energy surface in anharmonic vibrational spectra calculation and discuss the unexpected red shift of C-H vibrational band of Methyl benzoate.

  5. 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; Kotani, T.; van Schilfgaarde, M.

    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. In...... the present work we report results of quasiparticle self-consistent GW  (QSGW) band calculations for diamond- as well as β-tin-type Ge under pressure. For both phases we find that the band width increases with pressure. For β-tin Ge this agrees with experiment and density-functional theory, but for...

  6. 8-band and 14-band kp modeling of electronic band structure and material gain in Ga(In)AsBi quantum wells grown on GaAs and InP substrates

    Science.gov (United States)

    Gladysiewicz, M.; Kudrawiec, R.; Wartak, M. S.

    2015-08-01

    The electronic band structure and material gain have been calculated for GaAsBi/GaAs quantum wells (QWs) with various bismuth concentrations (Bi ? 15%) within the 8-band and 14-band kp models. The 14-band kp model was obtained by extending the standard 8-band kp Hamiltonian by the valence band anticrossing (VBAC) Hamiltonian, which is widely used to describe Bi-related changes in the electronic band structure of dilute bismides. It has been shown that in the range of low carrier concentrations n kp Hamiltonians are similar. It means that the 8-band kp model can be used to calculate material gain in dilute bismides QWs. Therefore, it can be applied to analyze QWs containing new dilute bismides for which the VBAC parameters are unknown. Thus, the energy gap and electron effective mass for Bi-containing materials are used instead of VBAC parameters. The electronic band structure and material gain have been calculated for 8 nm wide GaInAsBi QWs on GaAs and InP substrates with various compositions. In these QWs, Bi concentration was varied from 0% to 5% and indium concentration was tuned in order to keep the same compressive strain (? = 2%) in QW region. For GaInAsBi/GaAs QW with 5% Bi, gain peak was determined to be at about 1.5 ?m. It means that it can be possible to achieve emission at telecommunication windows (i.e., 1.3 ?m and 1.55 ?m) for GaAs-based lasers containing GaInAsBi/GaAs QWs. For GaInAsBi/Ga0.47In0.53As/InP QWs with 5% Bi, gain peak is predicted to be at about 4.0 ?m, i.e., at the wavelengths that are not available in current InP-based lasers.

  7. Electronic band structures and photovoltaic properties of MWO4 (M=Zn, Mg, Ca, Sr) compounds

    International Nuclear Information System (INIS)

    Divalent metal tungstates, MWO4, with wolframite (M=Zn and Mg) and scheelite (M=Ca and Sr) structures were prepared using a conventional solid state reaction method. Their electronic band structures were investigated by a combination of electronic band structure calculations and electrochemical measurements. From these investigations, it was found that the band structures (i.e. band positions and band gaps) of the divalent metal tungstates were significantly influenced by their crystal structural environments, such as the W-O bond length. Their photovoltaic properties were evaluated by applying to the working electrodes for dye-sensitized solar cells. The dye-sensitized solar cells employing the wolframite-structured metal tungstates (ZnWO4 and MgWO4) exhibited better performance than those using the scheelite-structured metal tungstates (CaWO4 and SrWO4), which was attributed to their enhanced electron transfer resulting from their appropriate band positions. - Graphical abstract: The electronic band structures of divalent metal tungstates are described from the combination of experimental results and theoretical calculations, and their electronic structure-dependent photovoltaic performances are also studied. Highlights: ? MWO4 compounds with wolframite (M=Zn and Mg) and scheelite structure (M=Ca and Sr) were prepared. ? Their electronic band structures were investigated by the calculations and the measurements. ? Their photovoltaic properties were determined by the crystal and electronic structures.

  8. Band structure of CdTe under high pressure

    International Nuclear Information System (INIS)

    The band structures and density of states of cadmium telluride (CdTe) under various pressures ranging from normal to 4.5 Mbar are obtained. The electronic band structure at normal pressure of CdTe (ZnS structure) is analyzed and the direct band gap value is found to be 1.654 eV. CdTe becomes metal and superconductor under high pressure but before that it undergoes structural phase transition from ZnS phase to NaCl phase. The equilibrium lattice constant, bulk modulus and the phase transition pressure at which the compounds undergo structural phase transition from ZnS to NaCl are predicted from the total energy calculations. The density of states at the Fermi level (N(EF)) gets enhanced after metallization, which leads to the superconductivity in CdTe. In our calculation, the metallization pressure (PM = 1.935 Mbar) and the corresponding reduced volume ((V/V0)M = 0.458) are estimated. Metallization occurs via direct closing of band gap at Γ point. (author)

  9. Determination of Band Energy Levels for Tungsten Nitrosyldithiolene

    International Nuclear Information System (INIS)

    The chemical and physical properties of tungsten nitrosyldithiolene complexes with a general formulae of [WTp·(NO) (L)] where Tp· = tris(3,5-dimethyl pyrazolyl)hydroborate and L = toluene-3,4-di thiolate (L1), 1,2-benzenediethanol (L2), 3,6-dichloro-1,2-benzenedithiolato (L3), have been studied for application as a photosensitizers in an anode for photoelectrochemical cell. These complexes were synthesized and characterised by infrared (IR), ultraviolet-visible (UV-Vis) spectroscopy and CHNS micro elemental analysis. Cyclic voltammetry (CV) was used to determine their redox potentials and their band energies were calculated from the potentials obtained. All three complexes showed energy band gaps in the range of 1.59 - 1.63 eV. The calculated band gaps from CV analyses were comparable with the estimated values obtained from the UV-Vis absorption data. Based on the postulated band diagram, these complexes may be a potential photosensitizers to be used in the photoeletrodes for photoelectrochemical cells. (author)

  10. Infrared threshold absorption in strongly correlated two-band superconductors

    International Nuclear Information System (INIS)

    Two-band models (one wide band and one narrow band close to the Fermi energy) and local-pair models (periodic Anderson model) of high-Tc superconductors give rise to the same equilibrium thermodynamics despite the different physical pictures underlying the models. The low-energy excitations in these models are, however, not of the same character, which leads to a qualitative difference in their non-equilibrium properties. In particular, this is true for the interband optical absorption at threshold. Using the Golden rule for absorption and a mean-field treatment of the superconducting state, we calculate the threshold absorption at zero temperature for three different cases: a two-band model without additional correlation besides the interband interaction between Cooper pairs; a two-band model with attractive correlation (negative-U) between electrons on the same site in the narrow band; and a local-pair model with the same correlation as in the previous model, but with a pair interaction due to the hybridization (in second order) of the wide band and the local states. In the two latter models (which are closely related), we assume that the local-pair correlation energy is much higher than Tc. In the uncorrelated case the absorption has a square-root singularity at threshold, which is due to the diverging density of states of the one-particle excitations. In the negative-U correlated cases no single-particle transitions are possible at threshold, and only direct two-photon two-particle processes are possible. Further, in the local-pair model the hybridization can act together with a photon, giving an additional one-photon two-electron threshold in the absorption. (orig.)

  11. Table of superdeformed nuclear bands and fission isomers

    International Nuclear Information System (INIS)

    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 152Dy was predicted for β2-0.65. Subsequently, a discrete set of γ-ray transitions in 152DY 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

  12. 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.

  13. 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.

  14. Reactor core performance calculator

    International Nuclear Information System (INIS)

    Purpose: To simplify the calculation for determining the change in the burn-up degree distribution and the accompanying change in the reactor core performance, as well as improve the rapid responsibity. Constitution: In a case where the reactor core power changes from time t1 to time t2 in a linear functional manner, the reactor core performance at t2 is calculated based on the power distribtuion and the burn-up degree distribution data in the present reactor core status at t1. In this case, since there occurs a large error in one calculation step, the calculation in the power distribution calculator is repeated by a controller. That is, the burn-up degree distribution at t2 is inputted from the memory device to the power distribution calculator to calculate the power distribution at t2 using the inputted value as an estimation value. The calculated value is outputted to a burn-up degree distribution calculator, base on which the burn-up degree distribution at t2 is calculated. The new value thus obtained is compared with the previous value and the calculation is repeated until the difference therebetween satisfies the condition for the converging judgement. Since the calculated value is converged by about several - ten times the calculation speed is increased. (Ikeda, J.)

  15. The metal-insulator transitions of VO2: A band theoretical approach

    Science.gov (United States)

    Eyert, V.

    2002-10-01

    The results of first principles electronic structure calculations for the metallic rutile and the insulating monoclinic phase of vanadium dioxide are presented. In addition, the insulating phase is investigated for the first time. The density functional calculations allow for a consistent understanding of all three phases. In the rutile phase metallic conductivity is carried by metal orbitals, which fall into the one-dimensional band, and the isotropically dispersing bands. Hybridization of both types of bands is weak. In the phase splitting of the band due to metal-metal dimerization and upshift of the bands due to increased p-d overlap lead to an effective separation of both types of bands. Despite incomplete opening of the optical band gap due to the shortcomings of the local density approximation, the metal-insulator transition can be understood as a Peierls-like instability of the band in an embedding background of electrons. In the phase, the metal-insulator transition arises as a combined embedded Peierls-like and antiferromagnetic instability. The results for VO2 fit into the general scenario of an instability of the rutile-type transition-metal dioxides at the beginning of the d series towards dimerization or antiferromagnetic ordering within the characteristic metal chains. This scenario was successfully applied before to MoO2 and NbO2. In the compounds, the and bands can be completely separated, which leads to the observed metal-insulator transitions.

  16. Consolidated fuel shielding calculations

    International Nuclear Information System (INIS)

    Irradiated fuel radiation dose rate and radiation shielding requirements are calculated using a validated ISOSHLD-II model. Comparisons are made to experimental measurements. ISOSHLD-11 calculations are documented

  17. Theory of the superconductivity in two energy band systems

    International Nuclear Information System (INIS)

    Functional integral techniques are utilized in the study of the superconductivity in a system of electrons containing both, a large band and a narrow-one with large effective mass and an attractive coupling. After deducing the free energy functional, the equations for the order parameter and transition temperature are obtained and discussed. Finally the electronic specific heat and its jump at Tc are calculated. (author)

  18. Properties of alpha decay to rotational bands of heavy nuclei

    International Nuclear Information System (INIS)

    In the framework of the generalized liquid drop model (GLDM) and improved Royer's formula, we investigate the branching ratios and half-lives of ?-decay to the members of the ground-state rotational bands of heavy eveneven 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. (author)

  19. Generalized pseudopotential theory of d-band metals

    International Nuclear Information System (INIS)

    The generalized pseudopotential theory (GPT) of metals is reviewed with emphasis on recent developments. This theory, which attempts to rigorously extend to d-band metals the spirit of conventional simple-metal pseudopotential perturbation theory, has now been optimized and fully integrated with the Kohn-Sham local-density-functional formalism, allowing for systematic first-principles calculations. Recent work on the problems of cohesion, lattice dynamics, structural phase stability, pressure- and temperature-induced phase transitions, and melting is discussed

  20. ''Shears bands'' in Pb nuclei - a new nuclear structure effect

    International Nuclear Information System (INIS)

    In nuclei in the mass region around A = 190-200 a large number of regular dipole sequences have recently been found. In these bands the gain in angular momentum may not be created by collective rotation as is usual for more deformed nuclei, but stems from aligning the proton and neutron spins in the direction of the total spin axis. Calculations within the framework of the tilted axis cranking model reproduce the available experimental data and support the alignment picture. (orig.)

  1. Band termination and signature crossing observation in some rare-earth nuclei

    International Nuclear Information System (INIS)

    Predictions are very interesting features of moderately high angular momentum configurations as Band Termination, in nuclei with 10-12 valence particles outside the gadolinium 146Gd core. Which are made by core excitation or by promotion as the valence particles to the next shell. General properties of terminating bands are reviewed and exemplified on the observed high-angular momentum properties of 153Ho, 155Ho, 157Ho holmium nuclei. The very similar features are observed in the non-collective ones with N=88 isotones of dysprosium Dy, Erbium Er and tribium Yb nuclei.The spin contribution from different bands is calculated in terminating bands as well as more collective bands. The relation between the level energy minus rigid-rotor rotational energy versus spin for the yrast states is discussed and the plot serves to indicate that something interesting is happing above a certain value of (I). Above this value the nuclei seem to exhibit dominantly band termination behavior

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

    Indian Academy of Sciences (India)

    Hao-Jing Zhang; Jing-Ming Bai; Yu-Ying Bao; Xiong Zhang

    2014-09-01

    BL Lacertae is one of the famous AGN that shows convincing evidence to support periodic variability. 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 employs the wavelet periodic estimation method. The analysis results indicate that the most possible period is 7.02–7.36 yr in the selected wave-bands. The broad-band spectral indices have a possible period of 4.11 yr as a half value in selected wave-bands. The results confirm that the variability period in the radio 22 GHz is in agreement with the optical R band of about 7.01 yr, as also mentioned in other literatures.

  3. Slave-boson theory of the Mott transition in the two-band Hubbard model

    CERN Document Server

    Rgg, A; Pilgram, S; Sigrist, M

    2005-01-01

    We apply the slave-boson approach of Kotliar and Ruckenstein to the two-band Hubbard model with an Ising like Hund's rule coupling and bands of different widths. On the mean-field level of this approach we investigate the Mott transition and observe both separate and joint transitions of the two bands depending on the choice of the inter- and intraorbital Coulomb interaction parameters. The mean-field calculations allow for a simple physical interpretation and can confirm several aspects of previous work. Beside the case of two individually half-filled bands we also examine what happens if the original metallic bands possess fractional filling either due to finite doping or due to a crystal field which relatively shifts the atomic energy levels of the two orbitals. For appropriate values of the interaction and of the crystal field we can observe a a band insulating state and a ferromagnetic metal.

  4. Theory of Band Warping and its Effects on Thermoelectronic Transport Properties

    CERN Document Server

    Mecholsky, Nicholas A; Pegg, Ian L; Fornari, Marco

    2014-01-01

    Optical and transport properties of materials depend heavily upon features of electronic band structures in proximity to energy extrema in the Brillouin zone (BZ). Such features are generally described in terms of multi-dimensional quadratic expansions and corresponding definitions of effective masses. Multi-dimensional expansions, however, are permissible only under strict conditions that are typically violated by degenerate bands and even some non-degenerate bands. Suggestive terms such as "band warping" or "corrugated energy surfaces" have been used to refer to such situations and ad hoc methods have been developed to treat them. While numerical calculations may reflect such features, a complete theory of band warping has not been developed. We develop a generally applicable theory, based on radial expansions, and a corresponding definition of angular effective mass. Our theory also accounts for effects of band non-parabolicity and anisotropy, which hitherto have not been precisely distinguished from, if n...

  5. 2D MATERIALS. Observation of tunable band gap and anisotropic Dirac semimetal state in black phosphorus.

    Science.gov (United States)

    Kim, Jimin; Baik, Seung Su; Ryu, Sae Hee; Sohn, Yeongsup; Park, Soohyung; Park, Byeong-Gyu; Denlinger, Jonathan; Yi, Yeonjin; Choi, Hyoung Joon; Kim, Keun Su

    2015-08-14

    Black phosphorus consists of stacked layers of phosphorene, a two-dimensional semiconductor with promising device characteristics. We report the realization of a widely tunable band gap in few-layer black phosphorus doped with potassium using an in situ surface doping technique. Through band structure measurements and calculations, we demonstrate that a vertical electric field from dopants modulates the band gap, owing to the giant Stark effect, and tunes the material from a moderate-gap semiconductor to a band-inverted semimetal. At the critical field of this band inversion, the material becomes a Dirac semimetal with anisotropic dispersion, linear in armchair and quadratic in zigzag directions. The tunable band structure of black phosphorus may allow great flexibility in design and optimization of electronic and optoelectronic devices. PMID:26273052

  6. Research on the elastic wave band gaps of curved beam of phononic crystals

    Energy Technology Data Exchange (ETDEWEB)

    Shaogang, Liu; Shidan, Li; Haisheng, Shu, E-mail: shuhaisheng@hrbeu.edu.cn; Weiyuan, Wang; Dongyan, Shi; Liqiang, Dong; Hang, Lin; Wei, Liu

    2015-01-15

    Based on wave equations of Timoshenko curved beam, the theoretical derivation and numerical calculation of the behavior of in-plane and out-of-plane wave propagating in curved beam of phononic crystals (CBPC) are carried out using transfer matrix method combined with the Bloch theorem. Finite CBPC is also simulated by FEM method. It is shown that both in-plane and out-of-plane elastic waves band gaps exist in CBPC. Compared with equivalent straight beam of phononic crystals (SBPC), CBPC has some unique characteristics, such as the first complete in-plane band gap, special in-plane coupling band gap, and out-of-plane coupling band gap. In those band gaps, CBPC has a better property of vibration reduction than the equivalent SBPC in some ways. Furthermore, effects of curvature of CBPC on the in-plane and out-of-plane band gaps are discussed.

  7. Calculating Clearances for Manipulators

    Science.gov (United States)

    Copeland, E. L.; Peticolas, J. D.; Ray, L. D.

    1983-01-01

    Set of algorithms rapidly calculates minimum safe clearances for remote manipulators. Such calculations are used in design of trajectories for manipulators to ensure they do not accidentally strike surrounding objects. Structural parts are considered as cylindrical shells having circular plane areas for ends. Clearance calculation method offers special benefits in industrial robotics, particularly in automated machining.

  8. Band Structure and Effective Mass in Monolayer MoS2.

    Science.gov (United States)

    Wu, Ming-Ting; Fan, Jun-Wei; Chen, Kuan-Ting; Chang, Shu-Tong; Lin, Chung-Yi

    2015-11-01

    Monolayer transition-metal dichalcogenide is a very promising two-dimensional material for future transistor technology. Monolayer molybdenum disulfide (MoS2), owing to the unique electronic properties of its atomically thin two-dimensional layered structure, can be made into a high-performance metal-oxide-semiconductor field-effect transistor, or MOSFET. In this work, we focus on band structure and carrier mobility calculations for MoS2. We use the tight-binding method to calculate the band structure, including a consideration of the linear combination of different atomic orbitals, the interaction of neighboring atoms, and spin-orbit coupling for different tight-binding matrices. With information about the band structure, we can obtain the density of states, the effective mass, and other physical quantities. Carrier mobility using the Kubo-Greenwood formula is calculated based on the tight-binding band structure. PMID:26726660

  9. Superdeformed band in the $N = Z+4$ nucleus $^{40}$Ar: A projected shell model analysis

    CERN Document Server

    Yang, Ying-Chun; Sun, Yang; Guidry, Mike

    2015-01-01

    It has been debated whether the experimentally-identified superdeformed rotational band in $^{40}$Ar [E. Ideguchi, et al., Phys. Lett. B 686 (2010) 18] has an axially or triaxially deformed shape. Projected shell model calculations with angular-momentum-projection using an axially-deformed basis are performed up to high spins. Our calculated energy levels indicate a perfect collective-rotor behavior for the superdeformed yrast band. However, detailed analysis of the wave functions reveals that the high-spin structure is dominated by mixed 0-, 2-, and 4-quasiparticle configurations. The calculated electric quadrupole transition probabilities reproduce well the known experimental data and suggest a reduced, but still significant, collectivity in the high spin region. The deduced triaxial deformation parameters are small throughout the entire band, suggesting that triaxiality is not very important for this superdeformed band.

  10. Bosonic condensation in a flat energy band

    CERN Document Server

    Baboux, F; Jacqmin, T; Biondi, M; Lemaître, A; Gratiet, L Le; Sagnes, I; Schmidt, S; Türeci, H E; Amo, A; Bloch, J

    2015-01-01

    Flat bands are non-dispersive energy bands made of fully degenerate quantum states. Such bands are expected to support emergent phenomena with extraordinary spatial and temporal structures, as they strongly enhance the effect of any perturbation induced by disorder, dissipation or interactions. However, flat bands usually appear at energies above the ground state, preventing their study in systems in thermodynamic equilibrium. Here we use cavity polaritons to circumvent this issue. We engineer a flat band in a frustrated lattice of micro-pillar optical cavities. By taking advantage of the non-hermiticity of our system, we achieve for the first time bosonic condensation in a flat band. This allows revealing the peculiar effect of disorder in such band: The condensate fragments into highly localized modes, reflecting the elementary eigenstates produced by geometric frustration. This non-hermitian engineering of a bosonic flat band condensate offers a novel approach to studying coherent phases of light and matte...

  11. Relativistic Model for two-band Superconductivity

    OpenAIRE

    Ohsaku, Tadafumi

    2003-01-01

    To understand the superconductivity in MgB2, several two-band models of superconductivity were proposed. In this paper, by using the relativistic fermion model, we clearize the effect of the lower band in the superconductivity.

  12. Bonds and bands in semiconductors

    CERN Document Server

    Phillips, Jim

    2009-01-01

    This classic work on the basic chemistry and solid state physics of semiconducting materials is now updated and improved with new chapters on crystalline and amorphous semiconductors. Written by two of the world's pioneering materials scientists in the development of semiconductors, this work offers in a single-volume an authoritative treatment for the learning and understanding of what makes perhaps the world's most important engineered materials actually work. Readers will find: --' The essential principles of chemical bonding, electron energy bands and their relationship to conductive and s

  13. Linear methods in band theory

    DEFF Research Database (Denmark)

    Andersen, O. Krogh

    1975-01-01

    -wave part in the interstitial region. The energies obtained with the linear-APW method for the MT potential have errors of order (E-Ev)4. Similarly, the energy-independent MTO is that linear combination which matches onto that solution of the Laplace equation in the interstitial region which is regular at...... infinity. The energies obtained with the linear-MTO method have additional errors of order (E-Vmtz)2, arising from the interstitial region where the potential is Vmtz. The linear-APW (LAPW) method combines desirable features of the APW and OPW methods; it can treat d bands, the energy dependence of its...

  14. Confidence bands in density estimation

    CERN Document Server

    Giné, Evarist; 10.1214/09-AOS738

    2010-01-01

    Given a sample from some unknown continuous density $f:\\mathbb{R}\\to\\mathbb{R}$, we construct adaptive confidence bands that are honest for all densities in a "generic" subset of the union of $t$-H\\"older balls, $0

  15. Floquet engineering with quasienergy bands of periodically driven optical lattices

    Science.gov (United States)

    Holthaus, Martin

    2016-01-01

    A primer on the Floquet theory of periodically time-dependent quantum systems is provided, and it is shown how to apply this framework for computing the quasienergy band structure governing the dynamics of ultracold atoms in driven optical cosine lattices. Such systems are viewed here as spatially and temporally periodic structures living in an extended Hilbert space, giving rise to spatio-temporal Bloch waves whose dispersion relations can be manipulated at will by exploiting ac-Stark shifts and multiphoton resonances. The elements required for numerical calculations are introduced in a tutorial manner, and some example calculations are discussed in detail, thereby illustrating future prospects of Floquet engineering.

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

    International Nuclear Information System (INIS)

    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)

  17. How Do Calculators Calculate Trigonometric Functions?

    Science.gov (United States)

    Underwood, Jeremy M.; Edwards, Bruce H.

    How does your calculator quickly produce values of trigonometric functions? You might be surprised to learn that it does not use series or polynomial approximations, but rather the so-called CORDIC method. This paper will focus on the geometry of the CORDIC method, as originally developed by Volder in 1959. This algorithm is a wonderful…

  18. Interface energy of two band superconductors

    OpenAIRE

    Geyer, Jani; Fernandes, Rafael M.; Kogan, V. G.; Schmalian, Jörg

    2010-01-01

    Using the Ginzburg-Landau theory for two-band superconductors, we determine the surface energy, sigma_s, between coexisting normal and superconducting states at the thermodynamic critical magnetic field. Close to the transition temperature, where the Ginzburg-Landau theory is applicable, we demonstrate that the two-band problem maps onto an effective single band problem. While the order parameters of the two bands may have different amplitudes in the homogeneous bulk, near the critical temper...

  19. Predicting superdeformed rotational band-head spin in A ∼ 190 mass region using variable moment of inertia model

    Indian Academy of Sciences (India)

    V S Uma; Alpana Goel; Archana Yadav; A K Jain

    2016-01-01

    The band-head spin (0) of superdeformed (SD) rotational bands in ∼ 190 mass region is predicted using the variable moment of inertia (VMI) model for 66 SD rotational bands. The superdeformed rotational bands exhibited considerably good rotational property and rigid behaviour. The transition energies were dependent on the prescribed band-head spins. The ratio of transition energies over spin /2 (RTEOS) vs. angular momentum ( ) have confirmed the rigid behaviour, provided the band-head spin value is assigned correctly. There is a good agreement between the calculated and the observed transition energies. This method gives a very comprehensive interpretation for spin assignment of SD rotational bands which could help in designing future experiments for SD bands.

  20. Self energy corrections to the ''ab initio'' band structure: Chromium

    International Nuclear Information System (INIS)

    We describe the effect of many particle corrections to improve the electronic energy spectrum calculated in the framework of the Density Functional Formalism (DFF). We show that it is possible to consider an n particle diagram like a correction to the DFF results for electronic structure, if we take into account the electron-electron interaction with non-zero transmitted momentum q or energy ?. The model is proposed for calculating the leading term of the self-energy expansion as a power series in interactions, i.e. the second order term under the conditions q=O and ??O. This model is illustrated by calculating the electronic band structure and optical properties of anti ferromagnetic chromium. The self-energy correction leads to a better agreement between the theoretical calculations and experimental measurements of electronic properties. (author). 40 refs, 5 figs, 3 tabs

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

    Energy Technology Data Exchange (ETDEWEB)

    Torabi, Anita

    2007-12-15

    Deformation bands are commonly thin tabular zones of crushed or reorganized grains that form in highly porous rocks and sediments. Unlike a fault, typically the slip is negligible in deformation bands. In this dissertation the microstructure and petrophysical properties of deformation bands have been investigated through microscopy and numerical analysis of experimental and natural examples. The experimental work consists of a series of ring-shear experiments performed on porous sand at 5 and 20 MPa normal stresses and followed by microscopic examination of thin sections from the sheared samples. The results of the ring-shear experiments and comparison of them to natural deformation bands reveals that burial depth (level of normal stress in the experiments) and the amount of shear displacement during deformation are the two significant factors influencing the mode in which grains break and the type of shear zone that forms. Two end-member types of experimental shear zones were identified: (a) Shear zones with diffuse boundaries, which formed at low levels of normal stress and/or shear displacement; and (b) Shear zones with sharp boundaries, which formed at higher levels of normal stress and/or shear displacement. Our interpretation is that with increasing burial depth (approximately more than one kilometer, simulated in the experiments by higher levels of normal stress), the predominant mode of grain fracturing changes from flaking to splitting; which facilitates the formation of sharp-boundary shear zones. This change to grain splitting increases the power law dimension of the grain size distribution (D is about 1.5 in sharp boundary shear zones). Based on our observations, initial grain size has no influence in the deformation behavior of the sand at 5 MPa normal stresses. A new type of cataclastic deformation band is described through outcrop and microscopic studies; here termed a 'slipped deformation band'. Whereas previously reported cataclastic 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, as a result of microstructural variation, both porosity and permeability vary along the length of individual deformation bands, with permeability variations of up to two orders of magnitude. Such petrophysical variations are found in several types of deformation bands (disaggregation, cataclastic and dissolution bands), but the range depends on the deformation mechanisms, in particular on the degree of (i) cataclasis, (ii) dissolution in cataclastic and dissolution bands, and (iii) on the phyllosilicate content in disaggregation bands. This microscopic anisotropy in the petrophysical properties of deformation bands opens up a new and fruitful area for further research. Our results show that for phyllosilicate bands the band thickness is related to the phyllosilicate content, whereas for cataclastic bands no apparent correlation was found between thickness and intensity of cataclasis. (author). refs., figs

  2. Collective multiphonon band structure in 168Er

    International Nuclear Information System (INIS)

    The large number of positive and negative parity bands assigned in 168Er decay scheme offered a great challenge to nuclear theory. A variety of collective nuclear models have been applied to analyze the few lower bands. Recently there is renewed interest in the nature of the Kπ=02, 03 and Kπ=41 + bands. Here a study in the dynamic PPQ model is reported

  3. 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.

  4. The laparoscopic banded gastric bypass operation technique

    Directory of Open Access Journals (Sweden)

    Simon Ksters

    2010-03-01

    Full Text Available The banded Roux-en-Y gastric bypass can be used as a primary or revisionary bariatric procedure. This article describesthe operation technique including materials, size and placement of the banding and gives an overview con cerningevolution and indications of the operation. A video of a primary banded Roux-en-Y gastric bypass is presented.

  5. Hyperfine and magnetic properties of 19e- (electron reservoir) sandwiches of Fe(I), C5R5FeC6R6 (where R = H or CH3) and (C6(CH3)6)2Fe+: Moessbauer experiments and molecular orbital calculations

    International Nuclear Information System (INIS)

    The four compounds C5H5FeC6H6, C5H5Fe(CH3)6, C5(CH3)5FeC6(CH3)6 and (C6(CH3)6)2Fe+ were studied by Moessbauer spectroscopy on powders. On the basis of semi-empirical molecular orbital calculation (Iterative Extended Hueckel with self-consistence of the charge) in which parameters derived from X-ray data are used, the authors have modeled the thermal behaviour of the electric field gradient (EFG) tensor from 4 K to 300 K. The reduction in magnitude of electronic observables (e.g. spin orbit coupling constant and EFG magnitude) gave evidence for a dynamic Jahn-Teller effect. Spectra in a high magnetic field (6 teslas) confirmed the paramagnetic behaviour of the compounds. The sign of the EFG tensor, the magnetic hyperfine field and its orientation with respect to the EFG tensor were determined. (Auth.)

  6. 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.)

  7. Band gaps in InN/GaN superlattices: Nonpolar and polar growth directions

    Energy Technology Data Exchange (ETDEWEB)

    Gorczyca, I., E-mail: iza@unipress.waw.pl; Skrobas, K.; Suski, T. [Institute of High Pressure Physics, UNIPRESS, 01-142 Warsaw (Poland); Christensen, N. E.; Svane, A. [Department of Physics and Astronomy, Aarhus University, DK-8000 Aarhus C (Denmark)

    2013-12-14

    The electronic structures of nonpolar short-period InN/GaN superlattices (SLs) grown in the wurtzite a- and m-directions have been calculated and compared to previous calculations for polar superlattices (grown in the c-direction). The variation of the band gaps with the composition (m, n) of the mInN/nGaN unit cells of the superlattices was examined. The band structures were obtained by self-consistent calculations based on the local density approximation to the density functional theory using the Linear-Muffin-Tin-Orbital method with a semi-empirical correction for the band gaps. The calculated band gaps and their pressure coefficients for nonpolar superlattices are similar to those calculated for bulk InGaN alloys with an equivalent In/Ga concentration ratio. This is very different from what has been found in polar superlattices where the band gaps are much smaller and vanish when the number m of InN layers in the unit cell exceeds three. A strong internal electric field is responsible for this behavior of polar structures. Experimental photoluminescence data for polar SLs agree very well with gaps calculated for the nonpolar structures. It is suggested that this is caused by screening of the electric field in the polar structures by carriers originating from unintentional defects.

  8. Shear bands in aluminium-lithium alloys

    International Nuclear Information System (INIS)

    The formation of shear bands in Al-Li alloys in cold rolling and their influence on mechanical properties of rolled and heat treated sheets are under consideration. It is shown that shear bands as well as the network of recrystallized grains along previous bands are undesirable structural constituents in aluminum alloy sheets as they decrease processing and operational properties of alloys. In further metal forming the localization of strain is observed along shear bands or zones of recrystallized grains. To avoid failure due to shear band formation it is recommended to roll alloys in as-annealed state and properly regulate reduction degree

  9. 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.

  10. SYSTEM MODELLING OF DTH BROADCASTING AT KA BAND MULTIBEAM SATELLITE SYSTEM OVER INDIA

    Directory of Open Access Journals (Sweden)

    Swastik Sahoo

    2015-12-01

    Full Text Available A major application of satellite is broadcasting and in India this is done at Ku band. But with the increase of demand of number of channels Ku band is getting saturated. So, to satisfy this requirement an approach is to go to higher frequency band, i.e. Ka band. As India is allocated with seven fixed GEO locations, so the purpose is to calculate what is the suitable satellite position for India at Ka band, what is the best EIRP available at that position and what will be the smallest ground antenna diameter and satellite antenna diameter at Ka band. Broadcasting is done at 20GHz Ka band downlink frequency. At this frequency, as the signal will face lots of impairments during propagation, so the attenuation caused by variety of factors are discussed here. To overcome the attenuation maximum EIRP is given. The link equation is taken as a reference to calculate quality of the signal, G/T ratio and EIRP of the satellite. The extreme west region of India is being taken as earth station and after some brief calculations all the results are discussed. Out of seven allocated GEO locations, 74?E gives best output in terms of minimum loss & small antenna diameters.

  11. Orbital superfluidity in excited bands of an optical lattice

    International Nuclear Information System (INIS)

    Since their first demonstration, optical lattices have raised hopes of emulating the physics of electrons in solids, and with this provide answers to yet unsolved problems like e. g. high-temperature superconductivity. Following R. Feynman's idea of a universal quantum simulator, researchers therefore successively developed additional ''tuning knobs'' and measurement techniques for their experiments. Up to now however, the orbital degree of freedom remained mostly unexplored. This thesis presents the first realization of superfluids in excited bands of a bipartite optical lattice. Using a ground-state superfluid it was first shown that the ensemble's many-body wave-function in the experiment is in a good approximation given by single-particle Bloch-functions. By means of a population swapping technique, atoms were transferred into higher bands, in which the particles form a metastable condensate via a collision-aided condensation process. This method was used to prepare superfluids in excited bands with complex-valued order parameters. To compare the measured data with the single-particle model, a band calculation was applied, which allowed us to identify non-trivial higher orbitals with local angular momentum. In the second band, a complex superposition of two different Bloch states at non-equivalent minima in the Brillouin zone, was discovered. The population of both wave-functions in this state can be adjusted by tuning a small energy difference between the condensation points via an arbitrary distortion of our lattice potential. A mean field analysis shows that the complex superposition is stabilized by the repulsive atomic interaction. In the seventh band, the dynamical growth and subsequent decay of coherence is observed, and decay processes which rethermalize the system are analyzed.

  12. Endoscopic Treatment of an extruded gastric band

    International Nuclear Information System (INIS)

    We present the case of a patient in whom a gastric band was placed for the treatment of morbid obesity with good results of loss of weight. One year after the procedure the gastric band started to be extruded into the stomach and this was almost total at 26 months. At this time the band was held only by a small tissue bridge. We did two endoscopic procedures to extract the band. In the first one the tissue bridge was cut using the duodenoscope for a better vision and handling and a needle knife papilotome. The band could not be extracted at the time because it continued to be fixed by the connector to the subcutaneous reservoir. The reservoir had been previously removed. One week later in a second procedure the band was cut using a monofilament biliary wire guide and lithotriptor. Then the band could be extracted easily. We describe the procedures, the difficulties we had and how we resolved them

  13. Table of members of quasi-bands

    International Nuclear Information System (INIS)

    The probable members of the quasi-bands in even-even nuclei for Z between 6 and 100 are listed in this table. The terms quasi-bands have been introduced in the so-called spherical regions as the counter parts of the collective bands in the deformed regions. In the present compilation, the data for deformed nuclei are classified for convenience under the same titles, Quasi-Ground Band, Quasi-Beta Band and Quasi-Gamma Band, as are used for other nuclear regions. The present edition covers the literature through September, 1983. Fifteen newly discovered nuclides are included. The classification of energy level into quasi-bands is made on the basis of the systematic trend in the data over large groups of nuclei. (Kato, T.)

  14. Inter-Band Radiometric Comparison and Calibration of ASTER Visible and Near-Infrared Bands

    Directory of Open Access Journals (Sweden)

    Kenta Obata

    2015-11-01

    Full Text Available The present study evaluates inter-band radiometric consistency across the Advanced Spaceborne Thermal Emission and Reflection Radiometer (ASTER visible and near-infrared (VNIR bands and develops an inter-band calibration algorithm to improve radiometric consistency. Inter-band radiometric comparison of current ASTER data shows a root mean square error (RMSE of 3.8%5.7% among radiance outputs of spectral bands due primarily to differences between calibration strategies of the NIR band for nadir-looking (Band 3N and the other two bands (green and red bands, corresponding to Bands 1 and 2. An algorithm for radiometric calibration of Bands 2 and 3N with reference to Band 1 is developed based on the band translation technique and is used to obtain new radiometric calibration coefficients (RCCs for sensor sensitivity degradation. The systematic errors between radiance outputs are decreased by applying the derived RCCs, which result in reducing the RMSE from 3.8%5.7% to 2.2%2.9%. The remaining errors are approximately equal to or smaller than the intrinsic uncertainties of inter-band calibration derived by sensitivity analysis. Improvement of the radiometric consistency would increase the accuracy of band algebra (e.g., vegetation indices and its application. The algorithm can be used to evaluate inter-band radiometric consistency, as well as for the calibration of other sensors.

  15. The metal-insulator transitions of VO2 A band theoretical approach

    CERN Document Server

    Eyert, V

    2002-01-01

    The results of first principles electronic structure calculations for the metallic rutile and the insulating monoclinic M1 phase of vanadium dioxide are presented. In addition, the insulating M2 phase is investigated for the first time. The density functional calculations allow for a consistent understanding of all three phases. In the rutile phase metallic conductivity is carried by metal t_2g orbitals, which fall into the one-dimensional d_parallel band, and the isotropically dispersing e_g^pi bands. Hybridization of both types of bands is weak. In the M1 phase splitting of the d_parallel band due to metal-metal dimerization and upshift of the e_g^pi bands due to increased p-d overlap lead to an effective separation of both types of bands. Despite incomplete opening of the optical band gap due to the shortcomings of the local density approximation, the metal-insulator transition can be understood as a Peierls-like instability of the d_parallel band in an embedding background of e_g^pi electrons. In the M2 p...

  16. Crossing of large multi-quasiparticle magnetic rotation bands in $^{198}$Bi

    CERN Document Server

    Pai, H; Bhattacharya, S; Bhattacharya, C; Bhattacharyya, S; Bhattacharjee, T; Basu, S K; Kundu, S; Ghosh, T K; Banerjee, K; Rana, T K; Meena, J K; Bhowmik, R K; Singh, R P; Muralithar, S; Chanda, S; Garg, R; Maheshwari, B; Jain, A K

    2014-01-01

    High-spin states in the doubly-odd $^{198}$Bi nucleus have been studied by using the $^{185,187}$Re($^{16}$O, xn) reactions at the beam energy of 112.5 MeV. $\\gamma-\\gamma$ coincidence were measured by using the INGA array with 15 Compton suppressed clover HPGe detectors. The observed levels have been assigned definite spin-parity. The high spin structure is grouped into three bands (B1, B2 and B3), of which two (B1 and B2) exhibit the properties of magnetic rotation (MR). Tilted axis cranking calculations were carried out to explain the MR bands having large multi-quasiparticle configurations. The calculated results explain the bands B1 and B2 very nicely, confirming the shears mechanism and suggest a crossing of two MR bands in both the cases. The crossing is from 6-qp to 8-qp in band B1 and from 4-qp to 6-qp in band B2, a very rare finding. A semiclassical model has also been used to obtain the particle-hole interaction strengths for the bands B1 and B2, below the band crossing.

  17. Calcul interactif haute performance

    OpenAIRE

    Raffin, Bruno

    2009-01-01

    La puissance de calcul disponible poursuit sa progression exponentielle mais en offrant plus de paralllisme. Cette progression de la puissance disponible peut tre mise profit pour rendre interactifs certains calculs. La structure et les objectifs de l'application diffrent alors sensiblement de ceux du calcul intensif traditionnel. Le rle de l'utilisateur devient central. Il motive le recours des priphriques d'entre et sortie avancs, impose des contraintes de cohrence, de latence,...

  18. 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,...

  19. 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

  20. Waste Package Lifting Calculation

    International Nuclear Information System (INIS)

    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

  1. 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

  2. Band gap of ?-PtO2 from first-principles

    Directory of Open Access Journals (Sweden)

    Yong Yang

    2012-06-01

    Full Text Available We studied the band gap of ?-PtO2 using first-principles calculations based on density functional theory (DFT. The results are obtained within the framework of the generalized gradient approximation (GGA, GGA+U, GW, and the hybrid functional methods. For the different types of calculations, the calculated band gap increases from ?0.46 eV to 1.80 eV. In particular, the band gap by GW (conventional and self-consistent calculation shows a tendency of converging to ?1.25 0.05 eV. The effect of on-site Coulomb interaction on the bonding characteristics is also analyzed.

  3. Deformation bands evolving from dilation to cementation bands in a hydrocarbon reservoir (Vienna Basin, Austria)

    OpenAIRE

    Exner, Ulrike; Kaiser, Jasmin; Gier, Susanne

    2013-01-01

    In this study we analyzed five core samples from a hydrocarbon reservoir, the Matzen Field in the Vienna Basin (Austria). Deformation bands occur as single bands or as strands of several bands. In contrast to most published examples of deformation bands in terrigeneous sandstones, the reduction of porosity is predominantly caused by the precipitation of Fe-rich dolomite cement within the bands, and only subordinately by cataclasis of detrital grains. The chemical composition of this dolomite ...

  4. Band description of materials with localizing orbitals

    International Nuclear Information System (INIS)

    Density functional theory is a form of many-body theory which maps the problem onto an equivalent single particle-like system by limiting to the ground state (or some limited ensemble). So it should be surprising that this ground state theory could have any relevance whatsoever to the excitation properties of a material - and yet it does when used carefully. However, the most interesting materials involve active orbitals which are at least partially localized in space and this has profound effects both on the ground state and the excitation spectrum. My long term interest is in Ce and actinide compounds such that the popular concerns are mixed valence, heavy fermions, and the various forms of magnetic transitions. Band structure calculations can give a great deal of information concerning the mechanisms and degree of the localization as shown by examples using the Ce and U Ll2 structured materials and the Ce cubic Laves phase materials. There are some difficulties due to an incomplete knowledge of the functionals involved which causes an underestimate of the local character. This is illustrated and discussed

  5. Investigation of group IVA elements combined with HAXPES and first-principles calculations

    Science.gov (United States)

    Cui, Y.-T.; Li, G.-L.; Oji, H.; Son, J.-Y.

    2014-04-01

    The core level and valence band spectra of group IVA elements were investigated with hard x-ray photoemission spectroscopy (HAXPES) photon energy of 7.939 keV by bulk sensitive manner. The survey and valance band spectra were presented, relative peaks intensity are discussed by thinking about inelastic mean free path (IMFP) and photoionization cross section of photoelectrons (PICS). In order to understand bulk band structures, valence bands are compared with the calculated ones by considering PICS, IMFP and total energy resolution. The calculated results by GGA, HSE06 and GW0 methods are simply discussed by comparing with experiment spectra.

  6. Investigation of group IVA elements combined with HAXPES and first-principles calculations

    International Nuclear Information System (INIS)

    The core level and valence band spectra of group IVA elements were investigated with hard x-ray photoemission spectroscopy (HAXPES) photon energy of 7.939 keV by bulk sensitive manner. The survey and valance band spectra were presented, relative peaks intensity are discussed by thinking about inelastic mean free path (IMFP) and photoionization cross section of photoelectrons (PICS). In order to understand bulk band structures, valence bands are compared with the calculated ones by considering PICS, IMFP and total energy resolution. The calculated results by GGA, HSE06 and GW0 methods are simply discussed by comparing with experiment spectra.

  7. Burmese eclipse calculations

    Science.gov (United States)

    Gisln, Lars

    2015-03-01

    Two Burmese eclipse calculations, one lunar and one solar, are analysed using examples from a Burmese manuscript. The fundamental parameters are with some important exceptions the same as in Suryasiddhanta, but the handling of, for instance, parallax in the solar eclipse is different and much simplified. Specific to Burma are also the shadow calculations.

  8. Resolution characteristics of graded band-gap reflection-mode AlGaAs/GaAs photocathodes

    Science.gov (United States)

    Deng, Wenjuan; Zhang, Daoli; Zou, Jijun; Peng, Xincun; Wang, Weilu; Zhang, Yijun; Chang, Benkang

    2015-12-01

    The modulation transfer function (MTF) of graded band-gap AlGaAs/GaAs reflection-mode photocathodes was determined using two-dimensional Poisson and continuity equations through numerical method. Based on the MTF model, we calculated the theoretical MTF of graded and uniform band-gap reflection-mode photocathodes. We then analyzed the effects of Al composition, wavelength of incident photon, and thicknesses of AlGaAs and GaAs layer on the resolution. Calculation results show that graded band-gap structures can increase the resolution of reflection-mode photocathodes. When the spatial frequency is 800 lp/mm and wavelength is 600 nm, the resolution of graded band-gap photocathodes generally increases by 15.4-29.6%. The resolution improvement of graded band-gap photocathodes is attributed to the fact that the built-in electric field in graded band-gap photocathodes reduces the lateral diffusion distance of photoelectrons.

  9. Laser synthesis of semiconductor nanostructures with narrow band gap

    International Nuclear Information System (INIS)

    Semiconductor nanostructures with narrow band gap were synthesized by means of laser chemical vapor deposition (LCVD) of elements from iron carbonyl vapors [Fe(CO)5] under the action of Ar+ laser radiation (λ L = 488 nm) on the Si substrate surface. The temperature dependence of the specific conductivity of these nanostructures in the form of thin films demonstrated typical semiconductor tendency and gave the possibility to calculate the band gap for intrinsic conductivity (E g) and the band gap assigned for impurities (E i), which were depended upon film thickness and applied electrical field. Analysis of deposited films with scanning electron microscopy (SEM) and atomic force microscopy (AFM) demonstrated their cluster structure with average size not more than 100 nm. Semiconductor properties of deposited nanostructures were stipulated with iron oxides in different oxidized phases according to X-ray photoelectron spectroscopy (XPS) analysis. These deposited nanostructures were irradiated with Q-switched YAG laser (λ L = 1064 nm) at power density about 6 x 107 W/cm2. This irradiation resulted in the crystallization process of deposited films on the Si substrate surface. The crystallization process resulted in the synthesis of iron carbide-silicide (FeSi2-xC x) layer with semiconductor properties too. The width of the band gap E g of the synthesized layer of iron carbide-silicide was less than for deposited films based on iron oxides Fe2O3-x (0 ≤ x ≤ 1)

  10. Engineering Electronic Band Structure for New Elpasolite Scintillators

    Science.gov (United States)

    Du, Mao-Hua; Biswas, Koushik; Singh, David

    2012-02-01

    The utilization of scintillator materials is one of the primary methods for radiation detection. Elpasolites are a large family of quaternary halides that have recently attracted considerable interest for their potential applications as ?-ray and neutron scintillators. A large number (on the order of 10^3) of different chemical compositions exist in the elpasolite family of compounds. This wide range of compositions offers numerous opportunities for fine-tuning the material chemistry to target specific scintillation properties, but they also pose significant challenges in identifying the most promising ones. Many elpasolite scintillator materials currently under development suffer from low light output and long scintillation decay time. The low light output is partially due to a large band gap while the long scintillation decay time is a result of the slow carrier transport to Ce impurities, where carriers recombine to emit photons. We suggest that these problems may be mitigated by optimizing the band gap and carrier mobility by selecting constituent elements of proper electronegativity. For example, cations with lower electronegativity may lower the conduction band and increase the conduction band dispersion simultaneously, resulting in higher light output and faster scintillation. We demonstrate by first-principles calculations that the strategy of manipulating electronegativity can lead to a number of new elpasolite compounds that are potentially brighter and faster scintillators.

  11. Dust bands in the asteroid belt

    Energy Technology Data Exchange (ETDEWEB)

    Sykes, M.; Greenberg, R.; Dermott, S.; Nicholson, P.; Burns, J.

    1989-09-08

    The Infrared Astronomical Satellite (IRAS) discovered three bands of dust: one above, below, and approximately in the plane of the ecliptic. These bands are located in the asteroid belt and are believed to arise from collisional activity. Debris from an asteroid collision, over time, fills a torus having peaks in particle number density near its inner and outer corners, corresponding to the locus of perihelia and aphelia, respectively. As a consequence of this geometry, such a swarm should produce two pairs of bands that straddle the ecliptic - a perihelion band pair and an aphelion band pair (which generally overlap along the line of sight from earth). Indeed, processing of the IRAS data now resolves the band structure into at least three such band pairs, with indications of several more pairs distributed over a large range of ecliptic latitudes. Some of these bands appear to be associated with major Hirayama asteroid families, while others are not. Possible origins of the observed dust bands include: (1) the gradual comminution of the asteroid belts as a whole, in which the local dust population is maximum where the concentration of asteroids is greatest (e.g. families); (2) one or a few large random asteroid collisions enhancing the local population of small debris, which in turn is comminuted into dust; and (3) the disintegration of one or more large comets. Dust bands are not necessarily constant features of the solar system.

  12. 8-band and 14-band kp modeling of electronic band structure and material gain in Ga(In)AsBi quantum wells grown on GaAs and InP substrates

    International Nuclear Information System (INIS)

    The electronic band structure and material gain have been calculated for GaAsBi/GaAs quantum wells (QWs) with various bismuth concentrations (Bi ≤ 15%) within the 8-band and 14-band kp models. The 14-band kp model was obtained by extending the standard 8-band kp Hamiltonian by the valence band anticrossing (VBAC) Hamiltonian, which is widely used to describe Bi-related changes in the electronic band structure of dilute bismides. It has been shown that in the range of low carrier concentrations n < 5 × 1018 cm−3, material gain spectra calculated within 8- and 14-band kp Hamiltonians are similar. It means that the 8-band kp model can be used to calculate material gain in dilute bismides QWs. Therefore, it can be applied to analyze QWs containing new dilute bismides for which the VBAC parameters are unknown. Thus, the energy gap and electron effective mass for Bi-containing materials are used instead of VBAC parameters. The electronic band structure and material gain have been calculated for 8 nm wide GaInAsBi QWs on GaAs and InP substrates with various compositions. In these QWs, Bi concentration was varied from 0% to 5% and indium concentration was tuned in order to keep the same compressive strain (ε = 2%) in QW region. For GaInAsBi/GaAs QW with 5% Bi, gain peak was determined to be at about 1.5 μm. It means that it can be possible to achieve emission at telecommunication windows (i.e., 1.3 μm and 1.55 μm) for GaAs-based lasers containing GaInAsBi/GaAs QWs. For GaInAsBi/Ga0.47In0.53As/InP QWs with 5% Bi, gain peak is predicted to be at about 4.0 μm, i.e., at the wavelengths that are not available in current InP-based lasers

  13. Sample size calculations.

    Science.gov (United States)

    Noordzij, Marlies; Dekker, Friedo W; Zoccali, Carmine; Jager, Kitty J

    2011-01-01

    The sample size is the number of patients or other experimental units that need to be included in a study to answer the research question. Pre-study calculation of the sample size is important; if a sample size is too small, one will not be able to detect an effect, while a sample that is too large may be a waste of time and money. Methods to calculate the sample size are explained in statistical textbooks, but because there are many different formulas available, it can be difficult for investigators to decide which method to use. Moreover, these calculations are prone to errors, because small changes in the selected parameters can lead to large differences in the sample size. This paper explains the basic principles of sample size calculations and demonstrates how to perform such a calculation for a simple study design. PMID:21293154

  14. Comparative studies on photonic band structures of diamond and hexagonal diamond using the multiple scattering method

    International Nuclear Information System (INIS)

    Photonic band structures are investigated for both diamond and hexagonal diamond crystals composed of dielectric spheres, and absolute photonic band gaps (PBGs) are found in both cases. In agreement with both Karathanos and Moroz's calculations, a large PBG occurs between the eighth and ninth bands in diamond crystal, but a PBG in hexagonal diamond crystal is found to occur between the sixteenth and seventeenth bands because of the doubling of dielectric spheres in the primitive cell. To explore the physical mechanism of how the photonic band gap might be broadened, we have compared the electric field distributions (|E|2) of the 'valence' and 'conduction' band edges. Results show that the field intensity for the 'conduction' band locates in the inner core of the sphere while that of the 'valence' band concentrates in the outer shell. With this motivation, double-layer spheres are designed to enhance the corresponding photonic band gaps; the PBG is increased by 35% for the diamond structure, and 14% for the hexagonal diamond structure

  15. Calibration of VIIRS F1 Sensor Fire Detection Band Using lunar Observations

    Science.gov (United States)

    McIntire, Jeff; Efremova, Boryana; Xiong, Xiaoxiong

    2012-01-01

    Visible Infrared Imager Radiometer Suite (VIIRS) Fight 1 (Fl) sensor includes a fire detection band at roughly 4 microns. This spectral band has two gain states; fire detection occurs in the low gain state above approximately 345 K. The thermal bands normally utilize an on-board blackbody to provide on-orbit calibration. However, as the maximum temperature of this blackbody is 315 K, the low gain state of the 4 micron band cannot be calibrated in the same manner as the rest of the thermal bands. Regular observations of the moon provide an alternative calibration source. The lunar surface temperature has been recently mapped by the DIVINER sensor on the LRO platform. The periodic on-board high gain calibration along with the DIVINER surface temperatures was used to determine the emissivity and solar reflectance of the lunar surface at 4 microns; these factors and the lunar data are then used to fit the low gain calibration coefficients of the 4 micron band. Furthermore, the emissivity of the lunar surface is well known near 8.5 microns due to the Christiansen feature (an emissivity maximum associated with Si-O stretching vibrations) and the solar reflectance is negligible. Thus, the 8.5 micron band is used for relative calibration with the 4 micron band to de-trend any temporal variations. In addition, the remaining thermal bands are analyzed in a similar fashion, with both calculated emissivities and solar reflectances produced.

  16. 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.

  17. 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.

  18. Isomer ratio calculations using modeled discrete levels

    International Nuclear Information System (INIS)

    Isomer ratio calculations were made for the reactions: 175Lu(n,γ)/sup 176m,g/Lu, 175Lu(n,2n)/sup 174m,g/Lu, 237Np(n,2n)/sup 236m,g/Np, 241Am(n,γ)/sup 242m,g/Am, and 243Am(n,γ)/sup 244m,g/Am using modeled level structures in the deformed, odd-odd product nuclei. The hundreds of discrete levels and their gamma-ray branching ratios provided by the modeling are necessary to achieve agreement with experiment. Many rotational bands must be included in order to obtain a sufficiently representative selection of K quantum numbers. The levels of each band must be extended to appropriately high values of angular momentum

  19. Nonlinear thermodynamic magnetic field and specific heat of two-band superconductors in the Ginzburg-Landau theory

    International Nuclear Information System (INIS)

    Temperature dependence of thermodynamic magnetic field superconducting magnesium diboride MgB2 is studied in the vicinity of Tc using the two-band Ginzburg-Landau theory. The results are in good agreement with calculations from experimental data. In addition, the two-band Ginzburg-Landau theory gives a smaller specific heat jump than a single-band Ginzburg-Landau theory and nonlinear temperature dependence below Tc (Author)

  20. 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.; Rodrguez Melgarejo, F.; Flores-Acosta, M.; Mani-Gonzalez, P. G.; Leon-Sarabia, E.; Navarro-Badilla, A.; Ramrez-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).

  1. PbSe vs. CdSe: Thermodynamic properties and pressure dependence of the band gap

    International Nuclear Information System (INIS)

    Thermodynamic properties and band structure have been calculated for both PbSe and CdSe, using full-potential linear muffin-tin orbital (FP-LMTO) method and various energy functionals. Both local density approximation (LDA) and generalized gradient approximation (GGA) were used. It was found that LDA underestimates both band gap and lattice constant for PbSe, whereas GGA overestimates them. Opposite trends in band gap dependence upon pressure for PbSe and CdSe have been confirmed. Band gap pressure coefficients have been determined for both PbSe and CdSe. For PbSe, this coefficient is in relatively good agreement with other calculations and recent experiments

  2. Theoretical determinations of semiconductor band structures and optical properties, and applications to TPV devices

    Energy Technology Data Exchange (ETDEWEB)

    Geller, G.B.; Blazeck, T.S. [Bettis Atomic Power Laboratory, West Miffin, Pennsylvania 15122-0079 (United States)] Wolf, W. [c/o Molecular Simulations Inc., San Diego, California 92121-3752 (United States)] Mannstadt, W. [Northwestern University, Evanston, Illinois 60208-3112 (United States)

    1999-03-01

    Electron band structures have been calculated from first principles using the Full Potential Linearized Augmented Plane Wave (FLAPW) computational code (1), including nonlocal screened exchange (sX-LDA) and spin-orbit effects (2, 3) for representative elemental, binary III-V and II-VI semiconductors, and configurationally optimized In{sub x}Ga{sub 1{minus}x}As. Predicted band gaps for narrow gap semiconductors (Ge, InAs, In{sub x}Ga{sub 1{minus}x}As and InSb) are all within 20{percent} of experimental values, compared with errors of over 100{percent} (negative band gaps) obtained with previous calculations based on the Local Density Approximation. Effects of In{sub x}Ga{sub 1{minus}x}As conduction band dispersion on TPV device quantum efficiency are illustrated. {copyright} {ital 1999 American Institute of Physics.}

  3. Band structure of metal diboride AlB2 under high pressure

    International Nuclear Information System (INIS)

    The band structure, density of states (DOS), electronic charge distribution and superconductivity of Aluminium diboride (AlB2) as a function of pressure are investigated. The normal pressure, band structure, DOS and superconducting transition temperature of AlB2 agree well with the previous calculations. The high pressure band structure exhibits significant deviations from the normal pressure band structure. It is found that, the charge transfer from s state to p and d states will cause superconductivity in AlB2. According to the present calculation, at normal pressure, the superconducting transition of AlB2 occurs at 13.57 K which is comparable with the previous theoretical observation of 9K. On further increase of pressure, Tc increases considerably and its maximum value may exceed 32K (at .683 Mbar). The high pressure Tc values are reported for the first time and this metal diboride (AlB2) is identified as pressure induced superconductors. (author)

  4. Dipole bands in high spin states of {sub 57}{sup 135}La{sub 78}

    Energy Technology Data Exchange (ETDEWEB)

    Garg, Ritika; Kumar, S.; Saxena, Mansi; Goyal, Savi; Siwal, Davinder; Verma, S.; Mandal, S. [Department of Physics and Astrophysics, University of Delhi, Delhi - 110007 (India); Palit, R.; Saha, Sudipta; Sethi, J.; Sharma, Sushil K.; Trivedi, T.; Jadav, S. K.; Donthi, R.; Naidu, B. S. [Department of Nuclear and Atomic Physics, Tata Institute of Fundamental Research, Mumbai - 400005 (India)

    2014-08-14

    High spin states of {sup 135}La have been investigated using the reaction {sup 128}Te({sup 11}B,4n){sup 135}La at a beam energy of 50.5 MeV. Two negative parity dipole bands (?I = 1) have been established. Crossover E2 transitions have been observed for the first time in one of the dipole bands. For the Tilted Axis Cranking (TAC) calculations, a three-quasiparticle (3qp) configuration ?(h{sub 11/2}){sup 1}??(h{sub 11/2}){sup ?2} and a five-quasiparticle (5qp) configuration ?(h{sub 11/2}){sup 1}(g{sub 7/2}/d{sub 5/2}){sup 2}??(h{sub 11/2}){sup ?2} have been taken for the two negative parity dipole bands. The comparison of experimental observables with TAC calculations supports the configuration assignments for both the dipole bands.

  5. Coriolis coupling in the rotational bands of deformed odd-odd nuclei

    International Nuclear Information System (INIS)

    Evidence is presented for the existence of odd-even staggering in K/sup -/ rotational bands (with K>0) of odd-odd nuclei in the rare-earth and actinide regions. Coriolis-coupling calculations have been carried out for rotational bands in 168Tm, 176Lu, 182Ta, and 182Re. With these calculations, we are able to reproduce the odd-even staggering observed in these nuclei. In particular, the unusually strong staggering observed in the K=2+ and 4/sup -/ bands of 182Re can be understood. Unusual features in the wave functions of some bands reflect the importance of couplings due to terms other than Coriolis in the Hamiltonian

  6. High-spin properties of 163Yb: Band crossings and signature-splitting in Yb nuclei

    International Nuclear Information System (INIS)

    High-spin states in 163Yb have been studied by the 149Sm(18O, 4n) 163Yb reaction with 84 MeV 18O ions from the NBI tandem accelerator. Gamma-gamma coincidence data were accumulated with an array of five Compton-suppressed Ge(Li) detectors resulting in an extension of our knowledge of high spin members of familiar rotational bands as well as of weakly populated side bands. A #betta##betta# time coincidence experiment, conversion electrons and angular distribution measurements were performed. Four side bands are observed besides the yrast cascade, which is followed up to its 49+/2 member. The yrast band of the 163Yb nucleus has been interpreted, following the systematics in this region of neutron deficient rare-earth nuclei, as the favoured member of a decoupled isub(13/2) neutron band. The negative-parity band (-, +)1 based on the 3/2-[521] state was reestablished. The other signature of this band is the newly introduced band (-, -)1. The signature splitting in the negative-parity band is observed to be small; however, for large (h/2?)w, band (-, -)1 lies lower in energy than band (-, +)1, which is a unique obseravation in this mass region. The quasi-particle routhians and alignments obtained from these data are compared with results of cranked shell-model calculations and similar data for the heavier and lighter Yb nuclei. The rotational effects on M1 transitions connecting unfavoured members of the band, based on the isub(13/2) orbital, with the favoured members are demonstrated. (orig.)

  7. Large scale GW calculations

    International Nuclear Information System (INIS)

    We present GW calculations of molecules, ordered and disordered solids and interfaces, which employ an efficient contour deformation technique for frequency integration and do not require the explicit evaluation of virtual electronic states nor the inversion of dielectric matrices. We also present a parallel implementation of the algorithm, which takes advantage of separable expressions of both the single particle Green's function and the screened Coulomb interaction. The method can be used starting from density functional theory calculations performed with semilocal or hybrid functionals. The newly developed technique was applied to GW calculations of systems of unprecedented size, including water/semiconductor interfaces with thousands of electrons

  8. Radioactive cloud dose calculations

    International Nuclear Information System (INIS)

    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

  9. Modulating the band gap of germanane nanoribbons for quantum well devices.

    Science.gov (United States)

    Zhou, Yungang; Li, Xuemei; Wang, Zhiguo; Li, Sean; Zu, Xiaotao

    2014-09-01

    The effective modulation of the band gaps in nanostructures is of both fundamental and technological interest because a tunable band gap gives great flexibility in the design and optimization of nanodevices. Using density functional theory calculations, we have shown that germanane nanoribbons of various widths or under various strains can provide rich band gaps. Width- and strain-induced changes in the band gaps of germanane nanoribbons result from a reduction in quantum confinement with width and the weakening of sp(3) hybridization with strain, respectively. Both changes represent a monotonous relationship. To utilize such a monotonous change in band gap, we designed a quantum well based on germanane nanoribbons in which photoexcited electrons and holes occupy the same spatial region, resulting in a desirable light-emitting device. PMID:25051154

  10. 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.

  11. Unified description of perturbation theory and band center anomaly in one-dimensional Anderson localization

    International Nuclear Information System (INIS)

    We calculated numerically the localization length of one-dimensional Anderson model with diagonal disorder. For weak disorder, we showed that the localization length changes continuously as the energy changes from the band center to the boundary of the anomalous region near the band edge. We found that all the localization lengths for different disorder strengths and different energies collapse onto a single curve, which can be fitted by a simple equation. Thus the description of the perturbation theory and the band center anomaly were unified into this equation. -- Highlights: → We study the band center anomaly of one-dimensional Anderson localization. → We study numerically the Lyapunov exponent through a parametrization method of the transfer matrix. → We give a unified equation to describe the band center anomaly and perturbation theory.

  12. Excitation of the Werner bands of H2 by electron impact.

    Science.gov (United States)

    Stone, E. J.; Zipf, E. C.

    1972-01-01

    Absolute cross sections for the excitation of the Werner band system of molecular hydrogen have been measured from energy threshold to 300 eV for electron impact on molecular hydrogen. The bands were observed in emission in the wavelength region of 1100 to 1250 A. From a comparison of the measured cross sections with previously calculated transition probabilities, it is concluded that the Werner bands are suitable as the basis for relative spectral response calibration only when the bands are observed under sufficiently high resolution. The effect of the perturbation interaction between the B and C states of the hydrogen molecule was observed in the rotational intensity distribution of the Werner (3,7) and (3,6) bands.

  13. Coherent band pathways between knots and links

    CERN Document Server

    Buck, Dorothy

    2014-01-01

    We categorise coherent band (aka nullification) pathways between knots and 2-component links. Additionally, we characterise the minimal coherent band pathways (with intermediates) between any two knots or 2-component links with small crossing number. We demonstrate these band surgeries for knots and links with small crossing number. We apply these results to place lower bounds on the minimum number of recombinant events separating DNA configurations, restrict the recombination pathways and determine chirality and/or orientation of the resulting recombinant DNA molecules.

  14. Multi-band optical radiometer

    International Nuclear Information System (INIS)

    JAXA (Japan Aerospace eXploration Agency) is now promoting GCOM (Global Change Observation Mission). GCOM consists of GCOM-W (Water) series, in which the satellites carry microwave radiometers to observe water circulation, and GCOM-C (Climate) series, in which the satellites carry optical radiometers to observe climate change and carbon circulation. The GCOM-C1, which is the first satellite for the observation of climate change and is loaded with a multi-band optical radiometer SGLI (Second Generation GLobal Imager), is scheduled to be launched in 2016. The test of the engineering model of SGLI has been completed showing high observation ability. At present the satellite GCOM-C1 and the proto-flight-model are under fabrication. It is expected that various physical parameters on the global environment will be produced by precise observation data from SGLI and will contribute to clarify the mechanism of climate change and to improve the estimation accuracy of long-term climate. (J.P.N.)

  15. Nature of the electronic band gap in lanthanide oxides

    Science.gov (United States)

    Gillen, Roland; Clark, Stewart J.; Robertson, John

    2013-03-01

    Accurate electronic structures of the technologically important lanthanide/rare-earth sesquioxides (Ln2O3, with Ln=La,⋯,Lu) and CeO2 have been calculated using hybrid density functionals HSE03, HSE06, and screened exchange (sX-LDA). We find that these density functional methods describe the strongly correlated Ln f electrons as well as the recent G0W0@LDA+U results, generally yielding the correct band gaps and trends across the Ln period. For HSE, the band gap between O 2p states and lanthanide 5d states is nearly independent of the lanthanide, while the minimum gap varies as filled or empty Ln 4f states come into this gap. sX-LDA predicts the unoccupied 4f levels at higher energies, which leads to a better agreement with experiments for Sm2O3, Eu2O3, and Yb2O3.

  16. Superdeformed rotational bands with density dependent pairing interactions

    International Nuclear Information System (INIS)

    The cranked Hartree-Fock-Bogoliubov method, applied in a previous study to SD bands of even Hg and Pb isotopes, is extended by including pairing correlations described by a zero-range density-dependent interaction. This more realistic description of the pairing channel modifies the balance between the neutron and proton pairing energies and introduces an orbital variation of the pairing gaps. This results in a retarded alignment, significantly improving the agreement with data in both the A=150 and 190 mass regions. The behavior expected for SD bands in odd-N or odd-Z nuclei is discussed on the basis of the quasiparticle routhians calculated for the even-even isotopes. (orig.)

  17. Rotational bands and shape changes in 124Ba

    International Nuclear Information System (INIS)

    High-spin states in 124Ba were populated via the 94Zr(34S, 4n)124Ba and 110Cd(16O, 2n)124Ba reactions at 145 MeV and 60 MeV, respectively. The yrast band has been extended to 34 ℎ and seven side bands have been observed. Gamma-ray angular distributions with respect to the nuclear spin axis have been used along with directional correlation (DCO) ratios to establish spins and multipolarities. The competing πh11/2 and νh11/2 crossings in this region are investigated and an interpretation of the observed crossings is proposed within the framework of the cranked shell model (CSM) and total routhian surface (TRS) calculations. (orig.)

  18. Beyond the Hubbard bands in strongly correlated lattice bosons

    Science.gov (United States)

    Strand, Hugo U. R.; Eckstein, Martin; Werner, Philipp

    2015-12-01

    We investigate features in the single-particle spectral function beyond the Hubbard bands in the strongly correlated normal phase of the Bose-Hubbard model. There are two distinct classes of additional peaks generated by the bosonic statistics. The first type is thermally activated Hubbard "sidebands", with the same physical origin as the zero-temperature Hubbard bands, but generated by excitations from thermally activated local occupation number states. The second class are two-particle fluctuation resonances driven by the lattice dynamics. In the unity filling Mott insulator, this takes the form of a localized triplon combined with a dispersing holon. Both types of resonances also manifest themselves in the structure factor and the interaction modulation spectra obtained from nonequilibrium bosonic dynamical mean-field theory calculations. Our findings explain experimental lattice modulation and Bragg spectroscopy results, and they predict a strong temperature dependence of the first sideband, thereby opening the door to precise thermometry of strongly correlated lattice bosons.

  19. Signature inversion in the yrast band of 164Ta

    International Nuclear Information System (INIS)

    Excited states in 164Ta were populated in the 142Nd(27Al,5n)164Ta reaction and investigated using the AFRODITE spectrometer array. The yrast rotational decay sequence up to spin 21- is identified for the first time and assigned to the π[514]9/2-(multiply-in-circle sign)ν[660]1/2+ configuration. A less intense, excited band is also identified. Low-spin signature inversion is observed in the yrast band, and is compared with the extended total Routhian surface calculations. It is likely that quadrupole pairing plays a role in generating the anomalous signature splitting, but an additional mechanism apart from the assumed mean field and quadrupole pairing interaction may be required to account for the experimental data

  20. Observations of silicate reststrahlen bands in lunar infrared spectra

    Science.gov (United States)

    Potter, A. E., Jr.; Morgan, T. H.

    1982-01-01

    Thermal emission spectra of three lunar sites (Apollo 11, Descartes Formation, and Tycho central peak) are measured in the 8-14 micron spectral range. Transmission and instrument effects are accounted for by forming ratios of the Descartes and Tycho spectra to the Apollo 11 spectrum. The ratio spectra are compared with ratios of published laboratory spectra of returned lunar samples and also with ratio spectra calculated using the Aronson-Emslie (1975) model. The comparisons show pyroxene bands in the Descartes ratio spectrum and plagioclase bands in the Tycho ratio spectrum. The Tycho spectrum is found to be consistent with the existence of fine plagioclase dust (approximately 1 micron) at the rock surface and a higher-than-usual sodium content of the plagioclase.

  1. Coexistence of spherical states with deformed and superdeformed bands in doubly magic 40Ca; A shell model challenge

    International Nuclear Information System (INIS)

    Large scale shell model calculations, with dimensions reaching 109, are carried out to describe the recently observed deformed (ND) and superdeformed (SD) bands based on the first and second excited 0+ states of 40Ca at 3.35 MeV and 5.21 MeV respectively. A valence space comprising two major oscillator shells, sd and pf, can accommodate most of the relevant degrees of freedom of this problem. The ND band is dominated by configurations with four particles promoted to the pf-shell (4p-4h in short). The SD band by 8p-8h configurations. The ground state of 40Ca is strongly correlated, but the closed shell still amounts to 65%. The energies of the bands are very well reproduced by the calculations. The out-band transitions connecting the SD band with other states are very small and depend on the details of the mixing among the different np-nh configurations, in spite of that, the calculation describes them reasonably. For the in-band transition probabilities along the SD band, we predict a fairly constant transition quadrupole moment Q0(t) ∼ 70 e fm2 up to J=10, that decreases toward the higher spins. We submit also that the J=8 states of the deformed and superdeformed band are maximally mixed. (authors)

  2. Possible chiral bands in 194Tl

    International Nuclear Information System (INIS)

    High spin states in 194Tl, excited through the 181Ta(18O,5n) fusion evaporation reaction, were studied using the AFRODITE array at iThemba LABS. Candidate chiral bands built on the πh9/2 x νi13/21 configuration were found. Furthermore these bands were observed through a band crossing caused by the excitation of a νi13/2 pair. Above the band crossing the excitation energies remain close, suggesting that chirality may persist for the four quasiparticle configuration too.

  3. Two-band superconductor-normal metal point contact junction conductance with a transverse current

    International Nuclear Information System (INIS)

    We calculate the conductance of a point contact junction between a normal metal and a two-band superconductor in the presence of a transverse supercurrent. We show that there is a region of parameter space which can be probed that is not accessible to the one-band case. It is proposed that this experiment may be used as a probe of interband coupling

  4. Two-band superconductor-normal metal point contact junction conductance with a transverse current

    Energy Technology Data Exchange (ETDEWEB)

    Lukic, V. [Department of Physics, University of Guelph, Guelph, ON, N1G 2W1 (Canada)], E-mail: lukic@physics.uoguelph.ca; Nicol, E.J. [Department of Physics, University of Guelph, Guelph, ON, N1G 2W1 (Canada)], E-mail: nicol@physics.uoguelph.ca

    2007-09-01

    We calculate the conductance of a point contact junction between a normal metal and a two-band superconductor in the presence of a transverse supercurrent. We show that there is a region of parameter space which can be probed that is not accessible to the one-band case. It is proposed that this experiment may be used as a probe of interband coupling.

  5. Optical Band Gap and Thermal Diffusivity of Polypyrrole-Nanoparticles Decorated Reduced Graphene Oxide Nanocomposite Layer

    OpenAIRE

    Amir Reza Sadrolhosseini; Suraya Abdul Rashid; A. S. M. Noor; Alireza Kharazmi; H.N LIM; Mohd Adzir Mahdi

    2016-01-01

    A polypyrrole-nanoparticles reduced graphene oxide nanocomposite layer was prepared using electrochemical method. The prepared samples were characterized using Fourier transform infrared spectroscopy, field emission scanning electron microscopy, and UV-visible spectroscopy. The band gap of nanocomposite layers was calculated from UV-visible spectra and the thermal diffusivity of layers was measured using a photoacoustic technique. As experimental results, the optical band gap was in the range...

  6. Electronic band structure of tetracene-TCNQ and perylene-TCNQ compounds

    OpenAIRE

    Shokaryev, I.; Buurma, A. J. C.; Jurchescu, O. D.; Uijttewaal, M. A.; de Wijs, G.A.; Palstra, T. T. M.; Groot, R.A. de

    2008-01-01

    The relationship between the crystal structures, band structures, and electronic properties of acene-TCNQ complexes has been investigated. We focus on the newly synthesized crystals of the charge-transfer salt tetracene-TCNQ and similar to it. perylene-TCNQ, potentially interesting for realization of ambipolar transport. The band structures were calculated from first principles using density-functional theory (DFT). Despite the similarity in the crystal structures of the acene-TCNQ complexes ...

  7. An alternative tool to explain Hookes Law and the principle of Dynamometer: The rubber band

    Directory of Open Access Journals (Sweden)

    Gl nal oban

    2011-03-01

    Full Text Available In this experiment, behaviors of the elastic materials when exerted a force were interpreted through the graphs wherethe elasticity coefficient of the rubber band was calculated. At the same time, the reason for using an elastic materialinside the dynamometer and the limits of elasticity were discussed by two different demonstrations conducted withrubber band.

  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. Reward banding to determine reporting rate of recovered mourning dove bands

    Science.gov (United States)

    Tomlinson, R.E.

    1968-01-01

    Reward bands placed on the other leg of certain regularly banded immature mourning doves (Zenaidura macroura) were used to develop information on reporting rates of recovered dove bands. Reports from 15 widely separated sections of the United States showed considerable variation in recovery rate of doves both with and without reward bands. The overall percentages of banded doves that were reported as recovered were 9.69% for those with reward bands and 3.83% for controls. The bandreporting rate for states influenced by publicity was 66%; that for states not influenced was 32%.

  10. 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...

  11. IRIS core criticality calculations

    International Nuclear Information System (INIS)

    Three-dimensional Monte Carlo computer code KENO-VI of CSAS26 sequence of SCALE-4.4 code system was applied for pin-by-pin calculations of the effective multiplication factor for the first cycle IRIS reactor core. The effective multiplication factors obtained by the above mentioned Monte Carlo calculations using 27-group ENDF/B-IV library and 238-group ENDF/B-V library have been compared with the effective multiplication factors achieved by HELIOS/NESTLE, CASMO/SIMULATE, and modified CORD-2 nodal calculations. The results of Monte Carlo calculations are found to be in good agreement with the results obtained by the nodal codes. The discrepancies in effective multiplication factor are typically within 1%. (author)

  12. Complex band structure under plane-wave nonlocal pseudopotential Hamiltonian of metallic wires and electrodes

    Energy Technology Data Exchange (ETDEWEB)

    Yang, Chao

    2009-07-17

    We present a practical approach to calculate the complex band structure of an electrode for quantum transport calculations. This method is designed for plane wave based Hamiltonian with nonlocal pseudopotentials and the auxiliary periodic boundary condition transport calculation approach. Currently there is no direct method to calculate all the evanescent states for a given energy for systems with nonlocal pseudopotentials. On the other hand, in the auxiliary periodic boundary condition transport calculation, there is no need for all the evanescent states at a given energy. The current method fills this niche. The method has been used to study copper and gold nanowires and bulk electrodes.

  13. 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,

  14. Reactor lattice transport calculations

    International Nuclear Information System (INIS)

    The present lecture is a continuation of the lecture on Introduction to the Neutron Transport Phenomena. It comprises three aspects of lattice calculations. First the idea of a reactor lattice is introduced. Then the main definitions used in reactor lattice analysis are given, and finally two basic methods applied for solution of the transport equations are defined. Several remarks on secondary results from lattice transport calculations are added. (author)

  15. Shielding calculations for SSC

    International Nuclear Information System (INIS)

    Monte Carlo calculations of hadron and muon shielding for SSC are reviewed with emphasis on their application to radiation safety and environmental protection. Models and algorithms for simulation of hadronic and electromagnetic showers, and for production and transport of muons in the TeV regime are briefly discussed. Capabilities and limitations of these calculations are described and illustrated with a few examples. 12 refs., 3 figs

  16. Modified Afshar Experiment: Calculations

    OpenAIRE

    Flores, Eduardo V.

    2008-01-01

    The Afshar experiment is a relatively simple two-slit experiment with results that appear to show a discrepancy with the predictions of Bohr's Principle of Complementarity. We report on the results of a calculation using a simpler but equivalent set-up called the modified Afshar experiment. Numerical results are in agreement with the experimental results performed on the Afshar experiment set-up. Calculations show that the level of which-way information and visibility in the Afshar experiemen...

  17. Anharmonicity of the excited octupole band in actinides using supersymmetric quantum mechanics

    Science.gov (United States)

    Jolos, R. V.; von Brentano, P.; Casten, R. F.

    2013-09-01

    Background: Low-lying octupole collective excitations play an important role in the description of the structure of nuclei in the actinide region. Ground state alternating parity rotational bands combining both positive and negative parity states are known in several nuclei. However, only recently it has been discovered in 240Pu an excited positive parity rotational band having an octupole nature and demonstrating strong anharmonicity of the octupole motion in the band head energies.Purpose: To suggest a model describing both ground state and excited alternating parity bands, which includes a description of the anharmonic effects in the bandhead excitation energies and can be used to predict the energies of the excited rotational bands of octupole nature and the E1 transition probabilities.Methods: The mathematical technique of the supersymmetric quantum mechanics with a collective Hamiltonian depending only on the octupole collective variable which keeps axial symmetry is used to describe the ground state and excited alternating parity rotational bands.Results: The excitation energies of the states belonging to the lowest negative parity and the excited positive parity bands are calculated for 232Th, 238U, and 240Pu. The E1 transition matrix elements are also calculated for 240Pu.Conclusions: It is shown that the suggested model describes the excitation energies of the states of the lowest negative parity band with the accuracy around 10 keV. The anharmonicity in the bandhead energy of the excited positive parity band is described also. The bandhead energy of the excited positive parity band is described with the accuracy around 100 keV.

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

    International Nuclear Information System (INIS)

    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 152Dy 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.)

  19. Anomalous electrical resistivity and Hall constant of Anderson lattice with finite f-band width

    International Nuclear Information System (INIS)

    We study here an extension of the periodic Anderson model by considering finite f-band width. A variational method is used to study the temperature dependence of electronic transport properties of Anderson lattice for different values of the f-band width. The electrical resistivity ρ(T) and Hall constant RH(T) calculated show qualitatively the features experimentally observed in heavy fermion materials. We find that as f-band width increases, the low temperature peak in ρ(T) disappears, while the low-temperature peak in RH(T) becomes sharper. (author)

  20. Band dispersion of MgB sub 2 , graphite and diamond from resonant inelastic scattering

    CERN Document Server

    Sokolov, A V; 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 sub 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 sup->-momentum conservation. The agreement between experiment and theory suggests that electron-electron interactions are not important for MgB sub 2 , which behaves like a conventional metal and is well described by band theory.